# ------------------------------------------------ # # --- LIST OF MONOMERS --- # data_comp_list loop_ _chem_comp.id _chem_comp.three_letter_code _chem_comp.name _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level BAO BAO 'BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHA' non-polymer 40 26 M BAP BAP '1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROB' non-polymer 39 23 M BAR BAR '8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-' non-polymer 28 16 M BAT BAT '4-(N-HYDROXYAMINO)-2R-ISOBUTYL-2S-(2' non-polymer 63 32 M BAY BAY 'N-(1-BENZYL-2,3-DIHYDROXY-4-{3-METHY' non-polymer 162 80 M BAZ BAZ 'BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE' non-polymer 42 26 M BBA BBA '2,7-BIS-(4-AMIDINOBENZYLIDENE)-CYCLO' non-polymer 56 28 M BCA BCA '4-HYDROXYBENZOYL COENZYME A ' non-polymer 97 57 M BCB BCB 'BACTERIOCHLOROPHYLL B ' non-polymer 138 66 M BCC BCC '6-AMINO-6-BENZYL-5-OXO-OCTAHYDRO-IND' non-polymer 40 20 M BCD BCD 'BETA-CYCLODEXTRIN ' non-polymer 147 77 M BCN BCN 'BICINE ' non-polymer 24 11 M BCS BCS 'BENZYLCYSTEINE ' non-polymer 27 14 M BCY BCY 'CARBOXYAMINO[4.3.0]BICYCLO1,6-DIAZAN' non-polymer 29 14 M BDA BDA '4-METHYLBENZYL-N-BIS[DAUNOMYCIN] ' non-polymer 148 84 M BDG BDG 'O-2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GL' non-polymer 26 12 M BDK BDK '2-[5-AMINO-6-OXO-2-(2-THIENYL)-1,6-D' non-polymer 67 37 M BDM BDM 'BRODIMOPRIM-4,6-DICARBOXYLATE ' non-polymer 55 31 M BDN BDN 'BENZAMIDINE ' non-polymer 17 9 M BDR BDR 'BETA-D-RIBOFURANOSYL ' non-polymer 20 10 M BE2 BE2 '2-AMINOBENZOIC ACID ' non-polymer 17 10 M BEA BEA '5-METHYL-1,2,4-TRIAZOLO[3,4-B]BENZOT' non-polymer 21 13 M BEF BEF 'BERYLLIUM TRIFLUORIDE ION ' non-polymer 4 4 M BEO BEO 'BUTENOIC ACID ' non-polymer 12 6 M BET BET 'TRIMETHYL GLYCINE ' non-polymer 20 8 M BF2 BF2 'BERYLLIUM DIFLUORIDE ' non-polymer 3 3 M BFP BFP 'BETA FRUCTOSE 1,6-DIPHOSPHATE ' non-polymer 34 20 M BFS BFS 'N-[1-(4-BROMOPHENYL)ETHYL]-5-FLUORO ' non-polymer 33 20 M BGF BGF '2,5-BIS(4-GUANYLPHENYL)FURAN ' non-polymer 41 23 M BGL BGL 'B-2-OCTYLGLUCOSIDE ' non-polymer 48 20 M BGP BGP 'BETA-GALACTOSE-6-PHOSPHATE ' non-polymer 29 16 M BH4 BH4 'TETRAHYDROBIOPTERI ' non-polymer 32 17 M BHA BHA '2-HYDROXY-4-AMINOBENZOIC ACID ' non-polymer 18 11 M BHC BHC 'BENZENE HEXACARBOXYLIC ACID ' non-polymer 30 24 M BHD BHD 'BETA-HYDROXYASPARTIC ACID ' non-polymer 17 10 M BHO BHO 'BENZHYDROXAMIC ACID ' non-polymer 17 10 M BIC BIC '3-AMINO-3-BENZYL-9-CARBOXAMIDE[4.3.0' non-polymer 39 20 M BIN BIN '2,3-DICARBOXY-4-(2-CHLORO-PHENYL)-1-' non-polymer 49 28 M BIO BIO 'BIOPTERIN ' non-polymer 28 17 M BIP BIP '2-BENZYL-3-IODOPROPANOIC ACID ' non-polymer 24 13 M BIS BIS '1,1,5,5-TETRAFLUOROPHOSPHOPENTYLPHOS' non-polymer 61 39 M BIZ BIZ 'BIZELESIN ' non-polymer 94 56 M BLA BLA 'BILIVERDINE IX ALPHA ' non-polymer 77 43 M BLG BLG '4-O-(4-O-SULFONYL-N-ACETYLGLUCOSAMIN' non-polymer 65 35 M BLV BLV 'BILIVERDIN IX GAMMA CHROMOPHORE ' non-polymer 77 43 M BM2 BM2 '-2-[(2-NAPHTHALENYLSUL ' non-polymer 67 35 M BM9 BM9 '[S-(R*,R*)]-1-(AMINOIMINOMETHYL)-N-[' non-polymer 71 37 M BMA BMA 'BETA-D-MANNOSE ' non-polymer 24 12 M BMD BMD 'BUTYRAMIDE ' non-polymer 15 6 M BNA BNA 'BIS-(NAPHTHYL-1-METHYL) ACETIC ACID ' non-polymer 46 26 M BNG BNG 'B-NONYLGLUCOSIDE ' non-polymer 51 21 M BNN BNN 'ACETYL-P-AMIDINOPHENYLALANINE ' non-polymer 33 18 M BNO BNO 'NORLEUCINE BORONIC ACID ' non-polymer 23 9 M BNS BNS '4-SULFONYLBENZENE GROUP ' non-polymer 14 9 M BO3 BO3 'BORIC ACID ' non-polymer 7 4 M BO4 BO4 'BORATE ION ' non-polymer 9 5 M BOG BOG 'B-OCTYLGLUCOSIDE ' non-polymer 48 20 M BOT BOT 'BENZOTHIAZOLE ' non-polymer 14 9 M BOZ BOZ 'BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANO' non-polymer 45 27 M BP BP '(-)-7S,8R,9R-TRIHYDROXY-7,8,9,10-TET' non-polymer 39 23 M BPB BPB 'BACTERIOPHEOPHYTIN B ' non-polymer 141 65 M BPG BPG '9-(4-HYDROXYBUTYL)-N2-PHENYLGUANINE ' non-polymer 39 22 M BPM BPM '4-PHOSPHONOOXY-PHENYL-METHYL-[4-PHOS' non-polymer 37 23 M BPN BPN 'PARANITROBENZYL ALCOHOL ' non-polymer 18 11 M BPP BPP '(4-BENZYL-PIPERIDIN-1-YL)-(5-AMIDINO' non-polymer 52 27 M BPT BPT 'BIS(TRANS-PLATINUM ETHYLENEDIAMINE D' non-polymer 38 14 M BRB BRB 'PARA-BROMOBENZYL ALCOHOL ' non-polymer 16 9 M BRC BRC '12-BROMODODECANOIC ACID ' non-polymer 38 15 M BRI BRI '(O4)-METHYL-2-DEOXYFUCOSE ' non-polymer 25 11 M BRL BRL '5-[[4-[2-(METHYL-2-PYRIDINYLAMINO)ET' non-polymer 44 25 M BRM BRM '2-BROMOACETYL GROUP ' non-polymer 7 5 M BRN BRN 'BERENIL ' non-polymer 36 21 M BRU BRU '5-BROMO-2"-DEOXYURIDINE-5"-MONOPHOSP' non-polymer 33 21 M BSP BSP '[6-HYDROXYBENZE ' non-polymer 44 36 M BTA BTA '4-DEMETHYL-LEUCINE ' non-polymer 19 8 M BTB BTB '2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HY' non-polymer 33 14 M BTC BTC 'CYSTEINE ' non-polymer 14 7 M BTD BTD '5-BROMOTHIENYLDEOXYURIDINE ' non-polymer 35 22 M BTP BTP '2-THIOMETHYL-3-PHENYLPROPANOIC ACID ' non-polymer 25 13 M BTR BTR '6-BROMO-TRYPTOPHAN ' non-polymer 27 16 M BU1 BU1 '1,4-BUTANEDIOL ' non-polymer 16 6 M BUA BUA 'BUTANOIC ACID ' non-polymer 14 6 M BUB BUB '1-BUTANE BORONIC ACID ' non-polymer 18 7 M BUC BUC 'S,S-BUTYLTHIOCYSTEINE ' non-polymer 27 12 M BUL BUL 'BULGECIN A ' non-polymer 64 35 M BUQ BUQ '4-HYDROXY-2-BUTANONE ' non-polymer 14 6 M BUT BUT 'BUTYL GROUP ' non-polymer 13 4 M BVD BVD '5-BROMOVINYLDEOXYURIDINE ' non-polymer 32 19 M BX3 BX3 '(+)-2-[4-[(-1-ACETIMIDOYL-4-PIPERIDI' non-polymer 64 34 M BZ1 BZ1 '(+)-4-ETHYLAMINO-3,4-DIHYDRO-2-(METH' non-polymer 44 23 M BZA BZA '1R,2S,3R,4S-TETRAHYDRO-BENZO[A]ANTHR' non-polymer 37 21 M BZB BZB 'BENZO[B]THIOPHENE-2-BORONIC ACID ' non-polymer 19 12 M BZF BZF 'BENZOFURAN ' non-polymer 15 9 M BZI BZI 'BENZIMIDAZOLE ' non-polymer 15 9 M BZO BZO 'CARBOBENZOXY GROUP ' non-polymer 17 10 M BZP BZP 'N1-CARBOXYPIPERAZINE ' non-polymer 19 9 M BZS BZS 'L-BENZYLSUCCINIC ACID ' non-polymer 27 15 M C20 C20 'ACETYL-NH-VAL-CYCLOHEXYL-CH2[NCH2CHO' non-polymer 92 41 M C2F C2F '5-METHYLENE-5,6,7,8-TETRAHYDROFOLIC ' non-polymer 58 33 M C2P C2P 'CYTIDINE-2'-MONOPHOSPHATE ' non-polymer 35 21 M C3P C3P 'CYTIDINE-3'-MONOPHOSPHATE ' non-polymer 35 21 M C3X C3X '2,3-EPOXYPROPYL-BETA-D-XYLOSIDE ' non-polymer 28 14 M C4X C4X '3,4-EPOXYBUTYL-BETA-D-XYLOSIDE ' non-polymer 31 15 M C5C C5C 'S-CYCLOPENTYL THIOCYSTEINE ' non-polymer 28 13 M C5P C5P 'CYTIDINE-5"-MONOPHOSPHATE ' non-polymer 35 21 M C5X C5X '4,5-EPOXYPENTYL-BETA-D-XYLOSIDE ' non-polymer 34 16 M C60 C60 '[[[3-(2-METHYL-PROPANE-2-SULFONYL)-1' non-polymer 112 51 M C6C C6C 'S-CYCLOHEXYL THIOCYSTEINE ' non-polymer 31 14 M C78 C78 '[1-[1-(6-CARBAMOYL-CYCLOHEX-2-ENYLCA' non-polymer 88 46 M CAA CAA 'ACETOACETYL-COENZYME A ' non-polymer 94 54 M CAB CAB '4-CARBOXY-4-AMINOBUTANAL ' non-polymer 18 9 M CAG CAG 'PHOSPHONO-1-[2-NITROPHENYL]ETHYL-PHO' non-polymer 66 43 M CAH CAH '5-EXO-HYDROXYCAMPHOR ' non-polymer 28 12 M CAL CAL '5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISO' non-polymer 51 20 M CAN CAN 'CANALINE ' non-polymer 19 9 M CAO CAO 'OXIDIZED COENZYME A ' non-polymer 85 49 M CAR CAR 'ARABINOSE-5"-PHOSPHAT ' non-polymer 35 21 M CAS CAS 'S-(DIMETHYLARSENIC)CYSTEINE ' non-polymer 22 10 M CAT CAT 'DODECANE-TRIMETHYLAMINE ' non-polymer 50 16 M CAV CAV '5-AMINO-6-CYCLOHEXYL-3,4-DIHYDROXY-2' non-polymer 49 20 M CAY CAY 'CARBOXYMETHYLENECYSTEINE ' non-polymer 20 11 M CBA CBA '(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYME' non-polymer 43 26 M CBD CBD 'CIBACRON BLUE ' non-polymer 71 51 M CBG CBG 'DIMETHYLENE CARBONYL GROUP ' non-polymer 8 4 M CBI CBI 'CELLOBIOSE ' non-polymer 45 23 M CBL CBL 'CHLORAMBUCIL ' non-polymer 38 19 M CBM CBM 'CARBOXYMETHYL GROUP ' non-polymer 7 4 M CBO CBO 'CARBENOXOLONE ' non-polymer 91 41 M CBS CBS 'DI(N-ACETYL-D-GLUCOSAMINE) ' non-polymer 57 29 M CCH CCH '[7-ETHENYL-12-FORMYL-3,8,13,17-TERTR' non-polymer 73 43 M CCI CCI 'CALICHEAMICIN GAMMA-1-I ' non-polymer 120 59 M CCM CCM '1-METHYL-1-CARBOXY-CYCLOPENTANE ' non-polymer 21 9 M CCN CCN 'ACETONITRILE ' non-polymer 6 3 M CCP CCP 'BUTYLPHOSPHONATE ' non-polymer 19 8 M CCS CCS 'CARBOXYMETHYLATED CYSTEINE ' non-polymer 20 11 M CCY CCY '2-(1-AMINO-2-MERCAPTO-ETHYL)-5-(4-HY' non-polymer 41 22 M CD1 CD1 'CADMIUM ION, 1 WATER COORDINATED ' non-polymer 4 2 M CDE CDE '1,2-DIMETHYL-PROPYLAMINE ' non-polymer 19 6 M CDL CDL 'CARDIOLIPIN ' non-polymer 256 100 M CDP CDP 'CYTIDINE-5"-DIPHOSPHATE ' non-polymer 40 25 M CDR CDR '2,3-DIDEOXYFUCOSE ' non-polymer 21 9 M CE9 CE9 'DODECYL NONA ETHYLENE GLYCOL ETHER ' non-polymer 102 40 M CEA CEA 'S-HYDROXY-CYSTEINE ' non-polymer 15 8 M CEB CEB '2-CHLORO-4-ETHYLAMINO-6-(S(-)-2"-CYA' non-polymer 32 17 M CEC CEC 'CHLOROETHYLCARBAMOYL GROUP ' non-polymer 11 6 M CEF CEF 'CEFOTAXIME GROUP ' non-polymer 47 30 M CEM CEM 'N-(1-CARBOXY-2-HYDROXY-4-OXO-BUTYL)-' non-polymer 25 14 M CEP CEP 'CEPHALOTHIN GROUP ' non-polymer 42 26 M CER CER '(2S, 3R)-3-HYDROXY-4-OXO-7,10-TRANS,' non-polymer 35 16 M CET CET '2-CHLORO-4-ETHYLAMINO-6-(R(+)-2"-CYA' non-polymer 32 17 M CFC CFC '1-CARBOXY-1"-[(DIMETHYLAMINO)-CARBON' non-polymer 34 19 M CFO CFO 'CHLORO DIIRON-OXO MOIETY ' non-polymer 4 4 M CGP CGP '2"-DEOXYCYTIDINE-2"-DEOXYGUANOSINE-3' non-polymer 63 38 M CGS CGS 'N-HYDROXY-2(R)-[[(4-METHOXYPHENYL)SU' non-polymer 50 27 M CH CH 'CYTIDINE-5"-MONOPHOSPHAT ' non-polymer 36 21 M CHA CHA '1-HYDROXY-2-AMINO-3-CYCLOHEXYLPROPAN' non-polymer 30 11 M CHB CHB '3-CHLORO-4-HYDROXYBENZOIC ACID ' non-polymer 16 11 M CHF CHF 'CYCLOHEXYLFLUOROSTATONE ' non-polymer 37 18 M CHG CHG 'CYCLOHEXYL-GLYCINE ' non-polymer 26 11 M CHI CHI '[1-(4-FLUOROBENZYL)-2-(4-HYDROXYPIPE' non-polymer 54 31 M CHO CHO 'GLYCOCHENODEOXYCHOLIC ACID ' non-polymer 75 32 M CHP CHP '3-CHLORO-4-HYDROXYPHENYLGLYCINE ' non-polymer 21 13 M CHR CHR 'NEOCARZINOSTATIN-CHROMOPHORE ' non-polymer 81 48 M CHS CHS '4-AMINO-5-CYCLOHEXYL-3-HYDROXY-PENTA' non-polymer 36 15 M CHX CHX 'CYCLOHEXANE ' non-polymer 18 6 M CIC CIC 'CITRYL-THIOETHER-COENZYME *A ' non-polymer 103 59 M CIN CIN '4-CARBOXYCINNAMIC ACID ' non-polymer 22 14 M CIP CIP 'INOSITOL-2-METHYLENE-1,2-CYCLIC-MONO' non-polymer 28 15 M CIR CIR 'CITRULLINE ' non-polymer 25 12 M CKI CKI 'N-(2-AMINOETHYL)-5-CHLOROISOQUINOLIN' non-polymer 30 18 M CLA CLA 'CHLOROPHYLL A ' non-polymer 137 65 M CLB CLB 'D-PARA-CHLOROPHENYL-1-ACETAMIDOBORON' non-polymer 42 23 M CLD CLD 'D-PARA-CHLOROPHENYL-1-ACTEAMIDOBORON' non-polymer 42 23 M CLL CLL 'CHOLESTERYL LINOLEATE ' non-polymer 123 47 M CLM CLM 'CHLORAMPHENICOL ' non-polymer 32 20 M CLN CLN 'SULFUR SUBSTITUTED PROTOPORPHYRIN IX' non-polymer 76 44 M CLP CLP 'FE-S CLUSTER ' non-polymer 16 16 M CLQ CLQ 'N4-(7-CHLORO-QUINOLIN-4-YL)-N1,N1-DI' non-polymer 48 22 M CLT CLT '4-PHENYL-BUTANOIC ACID ' non-polymer 24 12 M CLX CLX 'TRI-CHLORO-ACETALDEHYDE ' non-polymer 7 6 M CM CM 'CARBOXYMETHYL GROUP BOUND TO CYS B 1' non-polymer 8 4 M CMC CMC 'CARBOXYMETHYL COENZYME *A ' non-polymer 90 52 M CMD CMD '3"-DESAMINO-3"-(3-CYANO-4-MORPHOLINY' non-polymer 80 46 M CME CME 'S,S-(2-HYDROXYETHYL)THIOCYSTEINE ' non-polymer 22 11 M CMS CMS 'CARBAMOYL SARCOSINE ' non-polymer 17 9 M CMT CMT 'O-METHYLCYSTEINE ' non-polymer 17 8 M CMX CMX 'CARBOXYMETHYLDETHIA COENZYME *A ' non-polymer 89 51 M CN CN 'CYANIDE GROUP ' non-polymer 2 2 M CNA CNA 'CARBA-NICOTINAMIDE-ADENINE-DINUCLEOT' non-polymer 73 44 M CND CND '5-BETA-D-RIBOFURANOSYLNICOTINAMIDE A' non-polymer 71 44 M CNM CNM 'ACETAMIDE ' non-polymer 9 4 M CNP CNP '2-PROPENYL-N-ACETYL-NEURAMIC ACID ' non-polymer 46 23 M CO8 CO8 'OCTANOYL-COENZYME A ' non-polymer 107 57 M COB COB 'CO-METHYLCOBALAMIN ' non-polymer 183 92 M COD COD 'DEPHOSPHO COENZYME A ' non-polymer 79 44 M COE COE 'FURO[2,3D]PYRIMIDINE ANTIFOLATE ' non-polymer 54 32 M COF COF 'TRIFLUOROACETONYL COENZYME A ' non-polymer 92 55 M COH COH 'PROTOPORPHYRIN IX CONTAINING CO ' non-polymer 75 43 M COI COI '2-OXO-4-METHYLPENTANOIC ACID ' non-polymer 19 9 M COM COM '1-THIOETHANESULFONIC ACID ' non-polymer 13 7 M CON CON 'COBALT TETRAAMMINE ION ' non-polymer 17 5 M COP COP 'N-(4-CARBOXY-4-{4-[(2,4-DIAMINO-PTER' non-polymer 69 42 M COR COR '2,4-DIAMINO-1,5-DIPHENYL-3-HYDROXYPE' non-polymer 42 20 M COS COS 'COENZYME A PERSULFIDE ' non-polymer 85 49 M COT COT 'COA-S-ACETYL TRYPTAMINE ' non-polymer 111 63 M CPA CPA '2"-DEOXYCYTIDINE-2"-DEOXYADENOSINE-3' non-polymer 62 37 M CPC CPC '2-METHYL-1-METHYLAMINO-CYCLOPROPANE ' non-polymer 20 9 M CPD CPD '[1-(3-DIMETHYLAMINO-PROPYL)-3-ETHYL-' non-polymer 84 48 M CPG CPG 'GUANOSINE-5"-PHOSPHATE ' non-polymer 38 24 M CPH CPH '1,8-DIHYDROXY-7-METHYL-3-(1,3,4-TRIH' non-polymer 52 28 M CPI CPI '6-CARBOXYPIPERIDINE ' non-polymer 20 9 M CPM CPM 'S-(2-CARBOXY-3-PHENYLPROPYL)THIODIIM' non-polymer 32 16 M CPN CPN '2-AMINOETHYLGLYCINE-CARBONYLMETHYLEN' non-polymer 35 19 M CPP CPP '2-CYCLOPROPYLMETHYLENEPROPANAL ' non-polymer 20 8 M CPR CPR '5"-MONOPHOSPHAT ' non-polymer 36 23 M CPS CPS '3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMINO' non-polymer 100 42 M CPT CPT 'CIS-PLATINUM-(NH3)2 ' non-polymer 9 3 M CPU CPU 'N-CYCLOHEXYL-N"-(PROPYL)PHENYL UREA ' non-polymer 43 19 M CPV CPV '5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISO' non-polymer 48 19 M CRB CRB '[1R-(1ALPHA,3BETA,4ALPHA,5BETA)]-5-(' non-polymer 32 17 M CRH CRH '1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHO' non-polymer 52 28 M CRO CRO '[2-(1-AMINO-2-HYDROXY-PROPYL)-4-(4-H' non-polymer 39 22 M CRP CRP '((1RS,3SR)-2,2-DICHLORO-N-[(R)-1-(4-' non-polymer 38 20 M CRS CRS 'M-CRESOL ' non-polymer 16 8 M CRT CRT 'SPIRILLOXANTHIN ' non-polymer 104 44 M CRY CRY 'PROPANE-1,2,3-TRIOL ' non-polymer 14 6 M CSB CSB 'CYS BOUND TO LEAD ION ' non-polymer 14 8 M CSD CSD '3-SULFINOALANINE ' non-polymer 16 9 M CSE CSE 'SELENOCYSTEINE ' non-polymer 14 7 M CSP CSP 'S-PHOSPHOCYSTEINE ' non-polymer 19 11 M CSS CSS 'S-MERCAPTOCYSTEINE ' non-polymer 15 8 M CST CST '[[PHENYLALANINE-CARBONYL-AMINO-2-(2-' non-polymer 86 45 M CSW CSW 'CYSTEINE-S-DIOXIDE ' non-polymer 16 9 M CSX CSX 'S-OXY CYSTEINE ' non-polymer 15 8 M CSY CSY '[4-(4-HYDROXY-BENZYL)-2-(2-HYDROXY-1' non-polymer 41 22 M CTA CTA 'CYCLOTHEONAMIDE A ' non-polymer 98 53 M CTC CTC '7-CHLOROTETRACYCLINE ' non-polymer 56 33 M CTD CTD '3-DEAZACYTIDINE ' non-polymer 31 17 M CTH CTH '4-CHLOROTHREONINE ' non-polymer 17 9 M CTO CTO 'TRIACETYLCHITOTRIOSE ' non-polymer 84 43 M CTR CTR 'CELLOTRIOSE ' non-polymer 66 34 M CUA CUA 'DINUCLEAR COPPER ION ' non-polymer 2 2 M CUC CUC 'CYCLOHEXYLGLYCYL ' non-polymer 25 10 M CUL CUL 'COPPER (II) CHLORIDE ' non-polymer 3 3 M CXF CXF 'CYCLOHEXYLFORMAMIDE ' non-polymer 22 9 M CXL CXL 'CYCLOHEXANOL ' non-polymer 19 7 M CXP CXP 'CYCLOHEXANE PROPIONIC ACID ' non-polymer 27 11 M CXS CXS '3-CYCLOHEXYL-1-PROPYLSULFONIC ACID ' non-polymer 33 14 M CYB CYB 'PHYCOCYANOBILIN ' non-polymer 81 43 M CYC CYC 'PHYCOCYANOBILIN ' non-polymer 81 43 M CYF CYF '5-[2-(2-AMINO-2-CARBAMOYL-ETHYLSULFA' non-polymer 59 36 M CYG CYG '2-AMINO-4-(AMINO-3-OXO-PROPYLSULFANY' non-polymer 30 16 M CYH CYH 'CYCLOHEXANONE ' non-polymer 17 7 M CYL CYL '3-AMINO-5-HYDROXYMETHYL-CYCLOHEXANE-' non-polymer 26 11 M CYM CYM 'S-METHYLCYSTEINE ' non-polymer 17 8 M CYP CYP '9R,10R-9-GLUTATHIONYL-10-HYDROXY-9,1' non-polymer 62 35 M CYY CYY '2-DEOXYSTREPTAMINE ' non-polymer 25 11 M D12 D12 'DODECANE ' non-polymer 38 12 M D13 D13 '4-[5-(3-IODO-PHENYL)-2-(4-METHANESUL' non-polymer 43 27 M D16 D16 'TOMUDEX (ZD1694) ' non-polymer 54 32 M D18 D18 '2,5-BIS{[4-(N-ISOPROPYL)DIAMINOMETHY' non-polymer 61 29 M D19 D19 '2,5-BIS{[4-(N-CYCLOPROPYLDIAMINOMETH' non-polymer 57 29 M D1P D1P '2"-DEOXY-RIBOFURANOSE-5"-PHOSPHATE ' non-polymer 24 13 M D24 D24 '2,5-BIS-[4-[CYCLOPENTA-1,3-DIEN-5-YL' non-polymer 61 33 M D3 D3 '1-(2-DEOXY-BETA-D-RIBOFURANOSYL)-4-(' non-polymer 54 32 M D6G D6G '2-DEOXY-GLUCOSE-6-PHOSPHATE ' non-polymer 28 15 M DA3 DA3 '(2S,5",S)-2-AMINO-3-(3-CARBOXY-2-ISO' non-polymer 24 14 M DA6 DA6 '6-BROMO-9-AMINO-N-ETHYL(DIAMINOMETHY' non-polymer 45 24 M DAB DAB '2,4-DIAMINOBUTYRIC ACID ' non-polymer 18 8 M DAC DAC '2-DECENOYL N-ACETYL CYSTEAMINE ' non-polymer 43 18 M DAD DAD '2",3"-DIDEOXYADENOSINE-5"-TRIPHOSPHA' non-polymer 45 29 M DAE DAE 'O,P-DINITROPHENYL AMINOETHYLDIPHOSPH' non-polymer 38 28 M DAF DAF '1,4-DEOXY-4-((5-HYDROXYMETHYL-2,3,4-' non-polymer 44 21 M DAG DAG '4,6-DIDEOXY-4-AMINO-BETA-D-GLUCOPYRA' non-polymer 24 11 M DAH DAH '3,4-DIHYDROXYPHENYLALANINE ' non-polymer 25 14 M DAO DAO 'LAURIC ACID ' non-polymer 38 14 M DAP DAP '6-AMIDINE-2-(4-AMIDINO-PHENYL)INDOLE' non-polymer 36 21 M DAQ DAQ 'O,P-DINITROPHENYL AMINOPROPYLDIPHOSP' non-polymer 41 29 M DAR DAR 'D-ARGININE ' non-polymer 27 12 M DAS DAS 'D-ASPARTIC ACID ' non-polymer 16 9 M # ------------------------------------------------------ # ------------------------------------------------------ # # --- DESCRIPTION OF MONOMERS --- # # data_comp_BAO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BAO C1 C . 0.000 BAO C2 C . 0.000 BAO C3 C . 0.000 BAO C4 C . 0.000 BAO C5 C . 0.000 BAO C6 C . 0.000 BAO C7 C . 0.000 BAO N1 N . 0.000 BAO N2 N . 0.000 BAO N3 N . 0.000 BAO N4 N . 0.000 BAO C8 C . 0.000 BAO 'C1'' C . 0.000 BAO 'C2'' C . 0.000 BAO 'C3'' C . 0.000 BAO 'C4'' C . 0.000 BAO 'C5'' C . 0.000 BAO 'C6'' C . 0.000 BAO 'C7'' C . 0.000 BAO 'N1'' N . 0.000 BAO 'N2'' N . 0.000 BAO 'N3'' N . 0.000 BAO 'N4'' N . 0.000 BAO 'C8'' C . 0.000 BAO C9 C . 0.000 BAO O9 O . 0.000 BAO 'H1'' H . 0.000 BAO 'H2'1' H . 0.000 BAO 'H2'2' H . 0.000 BAO 'HN4'' H . 0.000 BAO 'H2'' H . 0.000 BAO 'H3'' H . 0.000 BAO 'H6'' H . 0.000 BAO HN1 H . 0.000 BAO HN21 H . 0.000 BAO HN22 H . 0.000 BAO H2 H . 0.000 BAO H3 H . 0.000 BAO H6 H . 0.000 BAO HN4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BAO C1 C2 single BAO C1 C6 double BAO C1 C7 single BAO C2 C3 double BAO C2 H2 single BAO C3 C4 single BAO C3 H3 single BAO C4 C5 double BAO C4 N3 single BAO C5 C6 single BAO C5 N4 single BAO C6 H6 single BAO C7 N1 double BAO C7 N2 single BAO N1 HN1 single BAO N2 HN21 single BAO N2 HN22 single BAO N3 C8 double BAO N4 HN4 single BAO N4 C8 single BAO C8 C9 single BAO 'C1'' 'C2'' single BAO 'C1'' 'C6'' double BAO 'C1'' 'C7'' single BAO 'C2'' 'C3'' double BAO 'C2'' 'H2'' single BAO 'C3'' 'C4'' single BAO 'C3'' 'H3'' single BAO 'C4'' 'C5'' double BAO 'C4'' 'N3'' single BAO 'C5'' 'C6'' single BAO 'C5'' 'N4'' single BAO 'C6'' 'H6'' single BAO 'C7'' 'N1'' double BAO 'C7'' 'N2'' single BAO 'N1'' 'H1'' single BAO 'N2'' 'H2'1' single BAO 'N2'' 'H2'2' single BAO 'N3'' 'C8'' double BAO 'N4'' 'HN4'' single BAO 'N4'' 'C8'' single BAO 'C8'' C9 single BAO C9 O9 double # data_comp_BAP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BAP C1 C . 0.000 BAP C2 C . 0.000 BAP C3 C . 0.000 BAP C3A C . 0.000 BAP C4 C . 0.000 BAP C5 C . 0.000 BAP C5A C . 0.000 BAP C6 C . 0.000 BAP C7 C . 0.000 BAP C8 C . 0.000 BAP C8A C . 0.000 BAP C9 C . 0.000 BAP C10 C . 0.000 BAP C1A C . 0.000 BAP C3B C . 0.000 BAP C5B C . 0.000 BAP 'C1'' C . 0.000 BAP 'O1'' O . 0.000 BAP 'C2'' C . 0.000 BAP 'O2'' O . 0.000 BAP 'C3'' C . 0.000 BAP 'O3'' O . 0.000 BAP 'C4'' C . 0.000 BAP H1 H . 0.000 BAP H2 H . 0.000 BAP H3 H . 0.000 BAP H4 H . 0.000 BAP H5 H . 0.000 BAP H8 H . 0.000 BAP H9 H . 0.000 BAP H10 H . 0.000 BAP 'H1'' H . 0.000 BAP HO1 H . 0.000 BAP 'H2'' H . 0.000 BAP HO2 H . 0.000 BAP 'H3'' H . 0.000 BAP HO3 H . 0.000 BAP 'H4'1' H . 0.000 BAP 'H4'2' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BAP C1 C2 double BAP C1 C1A single BAP C1 H1 single BAP C2 C3 single BAP C2 H2 single BAP C3 C3A double BAP C3 H3 single BAP C3A C4 single BAP C3A C3B single BAP C4 C5 double BAP C4 H4 single BAP C5 C5A single BAP C5 H5 single BAP C5A C6 double BAP C5A C5B single BAP C6 C7 single BAP C6 'C4'' single BAP C7 C8 double BAP C7 'C1'' single BAP C8 C8A single BAP C8 H8 single BAP C8A C9 double BAP C8A C5B single BAP C9 C10 single BAP C9 H9 single BAP C10 C1A double BAP C10 H10 single BAP C1A C3B single BAP C3B C5B double BAP 'C1'' 'C2'' single BAP 'C1'' 'O1'' single BAP 'C1'' 'H1'' single BAP 'O1'' HO1 single BAP 'C2'' 'C3'' single BAP 'C2'' 'O2'' single BAP 'C2'' 'H2'' single BAP 'O2'' HO2 single BAP 'C3'' 'C4'' single BAP 'C3'' 'O3'' single BAP 'C3'' 'H3'' single BAP 'O3'' HO3 single BAP 'C4'' 'H4'1' single BAP 'C4'' 'H4'2' single # data_comp_BAR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BAR 'C'' C . 0.000 BAR C1 C . 0.000 BAR C2 C . 0.000 BAR C3 C . 0.000 BAR C4 C . 0.000 BAR C5 C . 0.000 BAR C6 C . 0.000 BAR C7 C . 0.000 BAR C8 C . 0.000 BAR C9 C . 0.000 BAR O1 O . 0.000 BAR O2 O . 0.000 BAR O3 O . 0.000 BAR O4 O . 0.000 BAR O5 O . 0.000 BAR 'O'' O . 0.000 BAR 'H'' H . 0.000 BAR H1 H . 0.000 BAR H31 H . 0.000 BAR H32 H . 0.000 BAR H4 H . 0.000 BAR H5 H . 0.000 BAR H61 H . 0.000 BAR H62 H . 0.000 BAR H7 H . 0.000 BAR HO1 H . 0.000 BAR HO3 H . 0.000 BAR HO5 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BAR 'C'' C1 double BAR 'C'' C4 single BAR 'C'' 'H'' single BAR C1 C2 single BAR C1 H1 single BAR C2 C3 single BAR C2 C6 single BAR C2 C8 single BAR C3 C5 single BAR C3 H31 single BAR C3 H32 single BAR C4 C5 single BAR C4 O1 single BAR C4 H4 single BAR C5 'O'' single BAR C5 H5 single BAR C6 C7 single BAR C6 H61 single BAR C6 H62 single BAR C7 C9 single BAR C7 'O'' single BAR C7 H7 single BAR C8 O4 double BAR C8 O5 single BAR C9 O2 double BAR C9 O3 single BAR O1 HO1 single BAR O3 HO3 single BAR O5 HO5 single # data_comp_BAT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BAT C1 C . 0.000 BAT C2 C . 0.000 BAT C3 C . 0.000 BAT C4 C . 0.000 BAT C5 C . 0.000 BAT C6 C . 0.000 BAT C7 C . 0.000 BAT C8 C . 0.000 BAT C9 C . 0.000 BAT C10 C . 0.000 BAT C11 C . 0.000 BAT C12 C . 0.000 BAT C13 C . 0.000 BAT C14 C . 0.000 BAT C15 C . 0.000 BAT C16 C . 0.000 BAT C17 C . 0.000 BAT C18 C . 0.000 BAT C19 C . 0.000 BAT C20 C . 0.000 BAT C21 C . 0.000 BAT C22 C . 0.000 BAT C23 C . 0.000 BAT N1 N . 0.000 BAT N2 N . 0.000 BAT N3 N . 0.000 BAT O1 O . 0.000 BAT O2 O . 0.000 BAT O3 O . 0.000 BAT O4 O . 0.000 BAT S1 S . 0.000 BAT S2 S . 0.000 BAT H1 H . 0.000 BAT H31 H . 0.000 BAT H32 H . 0.000 BAT H5 H . 0.000 BAT H6 H . 0.000 BAT H7 H . 0.000 BAT H8 H . 0.000 BAT H91 H . 0.000 BAT H92 H . 0.000 BAT H10 H . 0.000 BAT H111 H . 0.000 BAT H112 H . 0.000 BAT H113 H . 0.000 BAT H121 H . 0.000 BAT H122 H . 0.000 BAT H123 H . 0.000 BAT H14 H . 0.000 BAT H161 H . 0.000 BAT H162 H . 0.000 BAT H163 H . 0.000 BAT H171 H . 0.000 BAT H172 H . 0.000 BAT H19 H . 0.000 BAT H20 H . 0.000 BAT H21 H . 0.000 BAT H22 H . 0.000 BAT H23 H . 0.000 BAT HN1 H . 0.000 BAT HN2 H . 0.000 BAT HN3 H . 0.000 BAT HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BAT C1 C2 single BAT C1 C3 single BAT C1 C8 single BAT C1 H1 single BAT C2 N1 single BAT C2 O1 double BAT C3 S1 single BAT C3 H31 single BAT C3 H32 single BAT C4 C5 double BAT C4 S1 single BAT C4 S2 single BAT C5 C6 single BAT C5 H5 single BAT C6 C7 double BAT C6 H6 single BAT C7 S2 single BAT C7 H7 single BAT C8 C9 single BAT C8 C13 single BAT C8 H8 single BAT C9 C10 single BAT C9 H91 single BAT C9 H92 single BAT C10 C11 single BAT C10 C12 single BAT C10 H10 single BAT C11 H111 single BAT C11 H112 single BAT C11 H113 single BAT C12 H121 single BAT C12 H122 single BAT C12 H123 single BAT C13 N2 single BAT C13 O3 double BAT C14 C15 single BAT C14 C17 single BAT C14 N2 single BAT C14 H14 single BAT C15 N3 single BAT C15 O4 double BAT C16 N3 single BAT C16 H161 single BAT C16 H162 single BAT C16 H163 single BAT C17 C18 single BAT C17 H171 single BAT C17 H172 single BAT C18 C19 double BAT C18 C23 single BAT C19 C20 single BAT C19 H19 single BAT C20 C21 double BAT C20 H20 single BAT C21 C22 single BAT C21 H21 single BAT C22 C23 double BAT C22 H22 single BAT C23 H23 single BAT N1 O2 single BAT N1 HN1 single BAT N2 HN2 single BAT N3 HN3 single BAT O2 HO2 single # data_comp_BAY # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BAY C1 C . 0.000 BAY C2 C . 0.000 BAY C3 C . 0.000 BAY C4 C . 0.000 BAY S5 S . 0.000 BAY O6 O . 0.000 BAY O7 O . 0.000 BAY C8 C . 0.000 BAY C9 C . 0.000 BAY C10 C . 0.000 BAY C11 C . 0.000 BAY C12 C . 0.000 BAY C13 C . 0.000 BAY C14 C . 0.000 BAY C15 C . 0.000 BAY C16 C . 0.000 BAY C17 C . 0.000 BAY C18 C . 0.000 BAY C19 C . 0.000 BAY C20 C . 0.000 BAY C21 C . 0.000 BAY O22 O . 0.000 BAY N23 N . 0.000 BAY C24 C . 0.000 BAY C25 C . 0.000 BAY C26 C . 0.000 BAY C27 C . 0.000 BAY C28 C . 0.000 BAY O29 O . 0.000 BAY N30 N . 0.000 BAY C31 C . 0.000 BAY C32 C . 0.000 BAY C33 C . 0.000 BAY C34 C . 0.000 BAY C35 C . 0.000 BAY C36 C . 0.000 BAY C37 C . 0.000 BAY C38 C . 0.000 BAY C39 C . 0.000 BAY O40 O . 0.000 BAY C41 C . 0.000 BAY O42 O . 0.000 BAY C43 C . 0.000 BAY C44 C . 0.000 BAY C45 C . 0.000 BAY C46 C . 0.000 BAY C47 C . 0.000 BAY C48 C . 0.000 BAY C49 C . 0.000 BAY C50 C . 0.000 BAY N51 N . 0.000 BAY C52 C . 0.000 BAY O53 O . 0.000 BAY C54 C . 0.000 BAY C55 C . 0.000 BAY C56 C . 0.000 BAY C57 C . 0.000 BAY N58 N . 0.000 BAY C59 C . 0.000 BAY O60 O . 0.000 BAY C61 C . 0.000 BAY C62 C . 0.000 BAY C63 C . 0.000 BAY C64 C . 0.000 BAY C65 C . 0.000 BAY C66 C . 0.000 BAY C67 C . 0.000 BAY C68 C . 0.000 BAY C69 C . 0.000 BAY C70 C . 0.000 BAY C71 C . 0.000 BAY C72 C . 0.000 BAY C73 C . 0.000 BAY S74 S . 0.000 BAY O75 O . 0.000 BAY O76 O . 0.000 BAY C77 C . 0.000 BAY C78 C . 0.000 BAY C79 C . 0.000 BAY C80 C . 0.000 BAY H11 H . 0.000 BAY H12 H . 0.000 BAY H13 H . 0.000 BAY H21 H . 0.000 BAY H22 H . 0.000 BAY H23 H . 0.000 BAY H31 H . 0.000 BAY H32 H . 0.000 BAY H33 H . 0.000 BAY H81 H . 0.000 BAY H82 H . 0.000 BAY H9 H . 0.000 BAY H101 H . 0.000 BAY H102 H . 0.000 BAY H_12 H . 0.000 BAY H_13 H . 0.000 BAY H14 H . 0.000 BAY H16 H . 0.000 BAY H17 H . 0.000 BAY H18 H . 0.000 BAY H19 H . 0.000 BAY HN2 H . 0.000 BAY H24 H . 0.000 BAY H25 H . 0.000 BAY H261 H . 0.000 BAY H262 H . 0.000 BAY H263 H . 0.000 BAY H271 H . 0.000 BAY H272 H . 0.000 BAY H273 H . 0.000 BAY HN3 H . 0.000 BAY H_31 H . 0.000 BAY H321 H . 0.000 BAY H322 H . 0.000 BAY H34 H . 0.000 BAY H35 H . 0.000 BAY H36 H . 0.000 BAY H37 H . 0.000 BAY H38 H . 0.000 BAY H39 H . 0.000 BAY HO4 H . 0.000 BAY H41 H . 0.000 BAY HO2 H . 0.000 BAY H43 H . 0.000 BAY H441 H . 0.000 BAY H442 H . 0.000 BAY H46 H . 0.000 BAY H47 H . 0.000 BAY H48 H . 0.000 BAY H49 H . 0.000 BAY H50 H . 0.000 BAY HN5 H . 0.000 BAY H54 H . 0.000 BAY H55 H . 0.000 BAY H561 H . 0.000 BAY H562 H . 0.000 BAY H563 H . 0.000 BAY H571 H . 0.000 BAY H572 H . 0.000 BAY H573 H . 0.000 BAY HN8 H . 0.000 BAY H61 H . 0.000 BAY H621 H . 0.000 BAY H622 H . 0.000 BAY H64 H . 0.000 BAY H65 H . 0.000 BAY H66 H . 0.000 BAY H68 H . 0.000 BAY H69 H . 0.000 BAY H70 H . 0.000 BAY H71 H . 0.000 BAY H731 H . 0.000 BAY H732 H . 0.000 BAY H781 H . 0.000 BAY H782 H . 0.000 BAY H783 H . 0.000 BAY H791 H . 0.000 BAY H792 H . 0.000 BAY H793 H . 0.000 BAY H801 H . 0.000 BAY H802 H . 0.000 BAY H803 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BAY C1 C4 single BAY C1 H11 single BAY C1 H12 single BAY C1 H13 single BAY C2 C4 single BAY C2 H21 single BAY C2 H22 single BAY C2 H23 single BAY C3 C4 single BAY C3 H31 single BAY C3 H32 single BAY C3 H33 single BAY C4 S5 single BAY S5 O6 double BAY S5 O7 double BAY S5 C8 single BAY C8 C9 single BAY C8 H81 single BAY C8 H82 single BAY C9 C10 single BAY C9 C21 single BAY C9 H9 single BAY C10 C11 single BAY C10 H101 single BAY C10 H102 single BAY C11 C12 double BAY C11 C20 single BAY C12 C13 single BAY C12 H_12 single BAY C13 C14 double BAY C13 H_13 single BAY C14 C15 single BAY C14 H14 single BAY C15 C16 double BAY C15 C20 single BAY C16 C17 single BAY C16 H16 single BAY C17 C18 double BAY C17 H17 single BAY C18 C19 single BAY C18 H18 single BAY C19 C20 double BAY C19 H19 single BAY C21 O22 double BAY C21 N23 single BAY N23 C24 single BAY N23 HN2 single BAY C24 C25 single BAY C24 C28 single BAY C24 H24 single BAY C25 C26 single BAY C25 C27 single BAY C25 H25 single BAY C26 H261 single BAY C26 H262 single BAY C26 H263 single BAY C27 H271 single BAY C27 H272 single BAY C27 H273 single BAY C28 N30 single BAY C28 O29 double BAY N30 C31 single BAY N30 HN3 single BAY C31 C32 single BAY C31 C39 single BAY C31 H_31 single BAY C32 C33 single BAY C32 H321 single BAY C32 H322 single BAY C33 C34 double BAY C33 C38 single BAY C34 C35 single BAY C34 H34 single BAY C35 C36 double BAY C35 H35 single BAY C36 C37 single BAY C36 H36 single BAY C37 C38 double BAY C37 H37 single BAY C38 H38 single BAY C39 C41 single BAY C39 O40 single BAY C39 H39 single BAY O40 HO4 single BAY C41 C43 single BAY C41 O42 single BAY C41 H41 single BAY O42 HO2 single BAY C43 C44 single BAY C43 N51 single BAY C43 H43 single BAY C44 C45 single BAY C44 H441 single BAY C44 H442 single BAY C45 C46 double BAY C45 C50 single BAY C46 C47 single BAY C46 H46 single BAY C47 C48 double BAY C47 H47 single BAY C48 C49 single BAY C48 H48 single BAY C49 C50 double BAY C49 H49 single BAY C50 H50 single BAY N51 C52 single BAY N51 HN5 single BAY C52 C54 single BAY C52 O53 double BAY C54 C55 single BAY C54 N58 single BAY C54 H54 single BAY C55 C56 single BAY C55 C57 single BAY C55 H55 single BAY C56 H561 single BAY C56 H562 single BAY C56 H563 single BAY C57 H571 single BAY C57 H572 single BAY C57 H573 single BAY N58 C59 single BAY N58 HN8 single BAY C59 C61 single BAY C59 O60 double BAY C61 C62 single BAY C61 C73 single BAY C61 H61 single BAY C62 C63 single BAY C62 H621 single BAY C62 H622 single BAY C63 C64 double BAY C63 C72 single BAY C64 C65 single BAY C64 H64 single BAY C65 C66 double BAY C65 H65 single BAY C66 C67 single BAY C66 H66 single BAY C67 C68 double BAY C67 C72 single BAY C68 C69 single BAY C68 H68 single BAY C69 C70 double BAY C69 H69 single BAY C70 C71 single BAY C70 H70 single BAY C71 C72 double BAY C71 H71 single BAY C73 S74 single BAY C73 H731 single BAY C73 H732 single BAY S74 O75 double BAY S74 O76 double BAY S74 C77 single BAY C77 C78 single BAY C77 C79 single BAY C77 C80 single BAY C78 H781 single BAY C78 H782 single BAY C78 H783 single BAY C79 H791 single BAY C79 H792 single BAY C79 H793 single BAY C80 H801 single BAY C80 H802 single BAY C80 H803 single # data_comp_BAZ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BAZ C1 C . 0.000 BAZ C2 C . 0.000 BAZ C3 C . 0.000 BAZ C4 C . 0.000 BAZ C5 C . 0.000 BAZ C6 C . 0.000 BAZ C7 C . 0.000 BAZ N1 N . 0.000 BAZ N2 N . 0.000 BAZ N3 N . 0.000 BAZ N4 N . 0.000 BAZ C8 C . 0.000 BAZ 'C1'' C . 0.000 BAZ 'C2'' C . 0.000 BAZ 'C3'' C . 0.000 BAZ 'C4'' C . 0.000 BAZ 'C5'' C . 0.000 BAZ 'C6'' C . 0.000 BAZ 'C7'' C . 0.000 BAZ 'N1'' N . 0.000 BAZ 'N2'' N . 0.000 BAZ 'N3'' N . 0.000 BAZ 'N4'' N . 0.000 BAZ 'C8'' C . 0.000 BAZ C9 C . 0.000 BAZ ZN ZN . 0.000 BAZ HN1 H . 0.000 BAZ HN21 H . 0.000 BAZ HN22 H . 0.000 BAZ HN4 H . 0.000 BAZ H2 H . 0.000 BAZ H3 H . 0.000 BAZ H6 H . 0.000 BAZ 'H1'' H . 0.000 BAZ 'H2'1' H . 0.000 BAZ 'H2'2' H . 0.000 BAZ 'H2'' H . 0.000 BAZ 'H3'' H . 0.000 BAZ 'H6'' H . 0.000 BAZ 'HN4'' H . 0.000 BAZ H91 H . 0.000 BAZ H92 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BAZ C1 C2 single BAZ C1 C6 double BAZ C1 C7 single BAZ C2 C3 double BAZ C2 H2 single BAZ C3 C4 single BAZ C3 H3 single BAZ C4 C5 double BAZ C4 N3 single BAZ C5 C6 single BAZ C5 N4 single BAZ C6 H6 single BAZ C7 N1 double BAZ C7 N2 single BAZ N1 HN1 single BAZ N2 HN21 single BAZ N2 HN22 single BAZ N3 C8 double BAZ N4 HN4 single BAZ N4 C8 single BAZ C8 C9 single BAZ 'C1'' 'C2'' single BAZ 'C1'' 'C6'' double BAZ 'C1'' 'C7'' single BAZ 'C2'' 'C3'' double BAZ 'C2'' 'H2'' single BAZ 'C3'' 'C4'' single BAZ 'C3'' 'H3'' single BAZ 'C4'' 'C5'' double BAZ 'C4'' 'N3'' single BAZ 'C5'' 'C6'' single BAZ 'C5'' 'N4'' single BAZ 'C6'' 'H6'' single BAZ 'C7'' 'N1'' double BAZ 'C7'' 'N2'' single BAZ 'N1'' 'H1'' single BAZ 'N2'' 'H2'1' single BAZ 'N2'' 'H2'2' single BAZ 'N3'' 'C8'' double BAZ 'N3'' ZN single BAZ 'N4'' 'HN4'' single BAZ 'N4'' 'C8'' single BAZ 'C8'' C9 single BAZ C9 H91 single BAZ C9 H92 single # data_comp_BBA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BBA C8 C . 0.000 BBA C9 C . 0.000 BBA C14 C . 0.000 BBA C13 C . 0.000 BBA C10 C . 0.000 BBA C11 C . 0.000 BBA C12 C . 0.000 BBA C15 C . 0.000 BBA N16 N . 0.000 BBA N17 N . 0.000 BBA C18 C . 0.000 BBA C19 C . 0.000 BBA C20 C . 0.000 BBA C21 C . 0.000 BBA C24 C . 0.000 BBA C23 C . 0.000 BBA C22 C . 0.000 BBA C25 C . 0.000 BBA N26 N . 0.000 BBA N27 N . 0.000 BBA C1 C . 0.000 BBA C2 C . 0.000 BBA C3 C . 0.000 BBA C C . 0.000 BBA C4 C . 0.000 BBA C5 C . 0.000 BBA C6 C . 0.000 BBA O7 O . 0.000 BBA HG11 H . 0.000 BBA HG12 H . 0.000 BBA HG2 H . 0.000 BBA HG31 H . 0.000 BBA HG32 H . 0.000 BBA HG4 H . 0.000 BBA H81 H . 0.000 BBA H82 H . 0.000 BBA H14 H . 0.000 BBA H13 H . 0.000 BBA H10 H . 0.000 BBA H11 H . 0.000 BBA H181 H . 0.000 BBA H182 H . 0.000 BBA H20 H . 0.000 BBA H_21 H . 0.000 BBA H24 H . 0.000 BBA H23 H . 0.000 BBA H_1 H . 0.000 BBA H21 H . 0.000 BBA H22 H . 0.000 BBA H31 H . 0.000 BBA H32 H . 0.000 BBA H1 H . 0.000 BBA H2 H . 0.000 BBA H41 H . 0.000 BBA H42 H . 0.000 BBA H5 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BBA C8 C9 single BBA C8 C1 single BBA C8 H81 single BBA C8 H82 single BBA C9 C14 double BBA C9 C10 single BBA C14 C13 single BBA C14 H14 single BBA C13 C12 double BBA C13 H13 single BBA C10 C11 double BBA C10 H10 single BBA C11 C12 single BBA C11 H11 single BBA C12 C15 single BBA C15 N16 single BBA C15 N17 double BBA N16 HG11 single BBA N16 HG12 single BBA N17 HG2 single BBA C18 C19 single BBA C18 C5 single BBA C18 H181 single BBA C18 H182 single BBA C19 C20 double BBA C19 C24 single BBA C20 C21 single BBA C20 H20 single BBA C21 C22 double BBA C21 H_21 single BBA C24 C23 double BBA C24 H24 single BBA C23 C22 single BBA C23 H23 single BBA C22 C25 single BBA C25 N26 single BBA C25 N27 double BBA N26 HG31 single BBA N26 HG32 single BBA N27 HG4 single BBA C1 C2 single BBA C1 C6 single BBA C1 H_1 single BBA C2 C3 single BBA C2 H21 single BBA C2 H22 single BBA C3 C single BBA C3 H31 single BBA C3 H32 single BBA C C4 single BBA C H1 single BBA C H2 single BBA C4 C5 single BBA C4 H41 single BBA C4 H42 single BBA C5 C6 single BBA C5 H5 single BBA C6 O7 double # data_comp_BCA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BCA AN1 N . 0.000 BCA AC2 C . 0.000 BCA AN3 N . 0.000 BCA AC4 C . 0.000 BCA AC5 C . 0.000 BCA AC6 C . 0.000 BCA AN6 N . 0.000 BCA AN7 N . 0.000 BCA AC8 C . 0.000 BCA AN9 N . 0.000 BCA AC1* C . 0.000 BCA AC2* C . 0.000 BCA AO2* O . 0.000 BCA AC3* C . 0.000 BCA AO3* O . 0.000 BCA AP3* P . 0.000 BCA AO7 O . 0.000 BCA AO8 O . 0.000 BCA AO9 O . 0.000 BCA AC4* C . 0.000 BCA AO4* O . 0.000 BCA AC5* C . 0.000 BCA AO5* O . 0.000 BCA AP1 P . 0.000 BCA AO1 O . 0.000 BCA AO2 O . 0.000 BCA AO3 O . 0.000 BCA AP2 P . 0.000 BCA AO4 O . 0.000 BCA AO5 O . 0.000 BCA AO6 O . 0.000 BCA PC11 C . 0.000 BCA PC12 C . 0.000 BCA PC13 C . 0.000 BCA PC14 C . 0.000 BCA PC10 C . 0.000 BCA PO10 O . 0.000 BCA PC9 C . 0.000 BCA PO9 O . 0.000 BCA PN8 N . 0.000 BCA PC7 C . 0.000 BCA PC6 C . 0.000 BCA PC5 C . 0.000 BCA PO5 O . 0.000 BCA PN4 N . 0.000 BCA PC3 C . 0.000 BCA PC2 C . 0.000 BCA PS1 S . 0.000 BCA BC1 C . 0.000 BCA BO1 O . 0.000 BCA BC2 C . 0.000 BCA BC3 C . 0.000 BCA BC4 C . 0.000 BCA BC5 C . 0.000 BCA BO2 O . 0.000 BCA BC6 C . 0.000 BCA BC7 C . 0.000 BCA AH2 H . 0.000 BCA AH61 H . 0.000 BCA AH62 H . 0.000 BCA AH8 H . 0.000 BCA AH1* H . 0.000 BCA AH2* H . 0.000 BCA AHO2 H . 0.000 BCA AH3* H . 0.000 BCA HOA8 H . 0.000 BCA HOA9 H . 0.000 BCA AH4* H . 0.000 BCA AH51 H . 0.000 BCA AH52 H . 0.000 BCA HOA2 H . 0.000 BCA HOA5 H . 0.000 BCA H121 H . 0.000 BCA H122 H . 0.000 BCA H131 H . 0.000 BCA H132 H . 0.000 BCA H133 H . 0.000 BCA H141 H . 0.000 BCA H142 H . 0.000 BCA H143 H . 0.000 BCA H10 H . 0.000 BCA HO1 H . 0.000 BCA HN8 H . 0.000 BCA H71 H . 0.000 BCA H72 H . 0.000 BCA H61 H . 0.000 BCA H62 H . 0.000 BCA HN4 H . 0.000 BCA H31 H . 0.000 BCA H32 H . 0.000 BCA H21 H . 0.000 BCA H22 H . 0.000 BCA BH3 H . 0.000 BCA BH4 H . 0.000 BCA BHO2 H . 0.000 BCA BH6 H . 0.000 BCA BH7 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BCA AN1 AC2 single BCA AN1 AC6 double BCA AC2 AN3 double BCA AC2 AH2 single BCA AN3 AC4 single BCA AC4 AC5 double BCA AC4 AN9 single BCA AC5 AC6 single BCA AC5 AN7 single BCA AC6 AN6 single BCA AN6 AH61 single BCA AN6 AH62 single BCA AN7 AC8 double BCA AC8 AN9 single BCA AC8 AH8 single BCA AN9 AC1* single BCA AC1* AC2* single BCA AC1* AO4* single BCA AC1* AH1* single BCA AC2* AC3* single BCA AC2* AO2* single BCA AC2* AH2* single BCA AO2* AHO2 single BCA AC3* AC4* single BCA AC3* AO3* single BCA AC3* AH3* single BCA AO3* AP3* single BCA AP3* AO7 double BCA AP3* AO8 single BCA AP3* AO9 single BCA AO8 HOA8 single BCA AO9 HOA9 single BCA AC4* AC5* single BCA AC4* AO4* single BCA AC4* AH4* single BCA AC5* AO5* single BCA AC5* AH51 single BCA AC5* AH52 single BCA AO5* AP1 single BCA AP1 AO1 double BCA AP1 AO2 single BCA AP1 AO3 single BCA AO2 HOA2 single BCA AO3 AP2 single BCA AP2 AO4 double BCA AP2 AO5 single BCA AP2 AO6 single BCA AO5 HOA5 single BCA AO6 PC12 single BCA PC11 PC10 single BCA PC11 PC12 single BCA PC11 PC13 single BCA PC11 PC14 single BCA PC12 H121 single BCA PC12 H122 single BCA PC13 H131 single BCA PC13 H132 single BCA PC13 H133 single BCA PC14 H141 single BCA PC14 H142 single BCA PC14 H143 single BCA PC10 PC9 single BCA PC10 PO10 single BCA PC10 H10 single BCA PO10 HO1 single BCA PC9 PO9 double BCA PC9 PN8 single BCA PN8 PC7 single BCA PN8 HN8 single BCA PC7 PC6 single BCA PC7 H71 single BCA PC7 H72 single BCA PC6 PC5 single BCA PC6 H61 single BCA PC6 H62 single BCA PC5 PN4 single BCA PC5 PO5 double BCA PN4 PC3 single BCA PN4 HN4 single BCA PC3 PC2 single BCA PC3 H31 single BCA PC3 H32 single BCA PC2 PS1 single BCA PC2 H21 single BCA PC2 H22 single BCA PS1 BC1 single BCA BC1 BC2 single BCA BC1 BO1 double BCA BC2 BC3 double BCA BC2 BC7 single BCA BC3 BC4 single BCA BC3 BH3 single BCA BC4 BC5 double BCA BC4 BH4 single BCA BC5 BC6 single BCA BC5 BO2 single BCA BO2 BHO2 single BCA BC6 BC7 double BCA BC6 BH6 single BCA BC7 BH7 single # data_comp_BCB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BCB MG MG . 0.000 BCB CHA C . 0.000 BCB CHB C . 0.000 BCB CHC C . 0.000 BCB CHD C . 0.000 BCB N_A N . 0.000 BCB C1A C . 0.000 BCB C2A C . 0.000 BCB C3A C . 0.000 BCB C4A C . 0.000 BCB CMA C . 0.000 BCB CAA C . 0.000 BCB CBA C . 0.000 BCB CGA C . 0.000 BCB O1A O . 0.000 BCB O2A O . 0.000 BCB N_B N . 0.000 BCB C1B C . 0.000 BCB C2B C . 0.000 BCB C3B C . 0.000 BCB C4B C . 0.000 BCB CMB C . 0.000 BCB CAB C . 0.000 BCB OBB O . 0.000 BCB CBB C . 0.000 BCB N_C N . 0.000 BCB C1C C . 0.000 BCB C2C C . 0.000 BCB C3C C . 0.000 BCB C4C C . 0.000 BCB CMC C . 0.000 BCB CAC C . 0.000 BCB CBC C . 0.000 BCB N_D N . 0.000 BCB C1D C . 0.000 BCB C2D C . 0.000 BCB C3D C . 0.000 BCB C4D C . 0.000 BCB CMD C . 0.000 BCB CAD C . 0.000 BCB OBD O . 0.000 BCB CBD C . 0.000 BCB CGD C . 0.000 BCB O1D O . 0.000 BCB O2D O . 0.000 BCB CED C . 0.000 BCB C1 C . 0.000 BCB C2 C . 0.000 BCB C3 C . 0.000 BCB C4 C . 0.000 BCB C5 C . 0.000 BCB C6 C . 0.000 BCB C7 C . 0.000 BCB C8 C . 0.000 BCB C9 C . 0.000 BCB C10 C . 0.000 BCB C11 C . 0.000 BCB C12 C . 0.000 BCB C13 C . 0.000 BCB C14 C . 0.000 BCB C15 C . 0.000 BCB C16 C . 0.000 BCB C17 C . 0.000 BCB C18 C . 0.000 BCB C19 C . 0.000 BCB C20 C . 0.000 BCB HHB H . 0.000 BCB HHC H . 0.000 BCB HHD H . 0.000 BCB H2A H . 0.000 BCB H3A H . 0.000 BCB HMA1 H . 0.000 BCB HMA2 H . 0.000 BCB HMA3 H . 0.000 BCB HAA1 H . 0.000 BCB HAA2 H . 0.000 BCB HBA1 H . 0.000 BCB HBA2 H . 0.000 BCB HMB1 H . 0.000 BCB HMB2 H . 0.000 BCB HMB3 H . 0.000 BCB HBB1 H . 0.000 BCB HBB2 H . 0.000 BCB HBB3 H . 0.000 BCB HMC1 H . 0.000 BCB HMC2 H . 0.000 BCB HMC3 H . 0.000 BCB HAC1 H . 0.000 BCB HAC2 H . 0.000 BCB HBC1 H . 0.000 BCB HBC2 H . 0.000 BCB HBC3 H . 0.000 BCB HMD1 H . 0.000 BCB HMD2 H . 0.000 BCB HMD3 H . 0.000 BCB HBD H . 0.000 BCB HED1 H . 0.000 BCB HED2 H . 0.000 BCB HED3 H . 0.000 BCB H11 H . 0.000 BCB H12 H . 0.000 BCB H2 H . 0.000 BCB H41 H . 0.000 BCB H42 H . 0.000 BCB H43 H . 0.000 BCB H51 H . 0.000 BCB H52 H . 0.000 BCB H61 H . 0.000 BCB H62 H . 0.000 BCB H71 H . 0.000 BCB H72 H . 0.000 BCB H8 H . 0.000 BCB H91 H . 0.000 BCB H92 H . 0.000 BCB H93 H . 0.000 BCB H101 H . 0.000 BCB H102 H . 0.000 BCB H111 H . 0.000 BCB H112 H . 0.000 BCB H121 H . 0.000 BCB H122 H . 0.000 BCB H13 H . 0.000 BCB H141 H . 0.000 BCB H142 H . 0.000 BCB H143 H . 0.000 BCB H151 H . 0.000 BCB H152 H . 0.000 BCB H161 H . 0.000 BCB H162 H . 0.000 BCB H171 H . 0.000 BCB H172 H . 0.000 BCB H18 H . 0.000 BCB H191 H . 0.000 BCB H192 H . 0.000 BCB H193 H . 0.000 BCB H201 H . 0.000 BCB H202 H . 0.000 BCB H203 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BCB MG N_A single BCB MG N_B single BCB MG N_C single BCB MG N_D single BCB CHA C1A single BCB CHA C4D double BCB CHA CBD single BCB CHB C4A double BCB CHB C1B single BCB CHB HHB single BCB CHC C4B single BCB CHC C1C double BCB CHC HHC single BCB CHD C4C single BCB CHD C1D double BCB CHD HHD single BCB N_A C1A double BCB N_A C4A single BCB C1A C2A single BCB C2A C3A single BCB C2A CAA single BCB C2A H2A single BCB C3A C4A single BCB C3A CMA single BCB C3A H3A single BCB CMA HMA1 single BCB CMA HMA2 single BCB CMA HMA3 single BCB CAA CBA single BCB CAA HAA1 single BCB CAA HAA2 single BCB CBA CGA single BCB CBA HBA1 single BCB CBA HBA2 single BCB CGA O1A double BCB CGA O2A single BCB O2A C1 single BCB N_B C1B single BCB N_B C4B single BCB C1B C2B double BCB C2B C3B single BCB C2B CMB single BCB C3B C4B double BCB C3B CAB single BCB CMB HMB1 single BCB CMB HMB2 single BCB CMB HMB3 single BCB CAB CBB single BCB CAB OBB double BCB CBB HBB1 single BCB CBB HBB2 single BCB CBB HBB3 single BCB N_C C1C single BCB N_C C4C double BCB C1C C2C single BCB C2C C3C double BCB C2C CMC single BCB C3C C4C single BCB C3C CAC single BCB CMC HMC1 single BCB CMC HMC2 single BCB CMC HMC3 single BCB CAC CBC single BCB CAC HAC1 single BCB CAC HAC2 single BCB CBC HBC1 single BCB CBC HBC2 single BCB CBC HBC3 single BCB N_D C1D single BCB N_D C4D single BCB C1D C2D single BCB C2D C3D double BCB C2D CMD single BCB C3D C4D single BCB C3D CAD single BCB CMD HMD1 single BCB CMD HMD2 single BCB CMD HMD3 single BCB CAD OBD double BCB CAD CBD single BCB CBD CGD single BCB CBD HBD single BCB CGD O1D double BCB CGD O2D single BCB O2D CED single BCB CED HED1 single BCB CED HED2 single BCB CED HED3 single BCB C1 C2 single BCB C1 H11 single BCB C1 H12 single BCB C2 C3 double BCB C2 H2 single BCB C3 C4 single BCB C3 C5 single BCB C4 H41 single BCB C4 H42 single BCB C4 H43 single BCB C5 C6 single BCB C5 H51 single BCB C5 H52 single BCB C6 C7 single BCB C6 H61 single BCB C6 H62 single BCB C7 C8 single BCB C7 H71 single BCB C7 H72 single BCB C8 C9 single BCB C8 C10 single BCB C8 H8 single BCB C9 H91 single BCB C9 H92 single BCB C9 H93 single BCB C10 C11 single BCB C10 H101 single BCB C10 H102 single BCB C11 C12 single BCB C11 H111 single BCB C11 H112 single BCB C12 C13 single BCB C12 H121 single BCB C12 H122 single BCB C13 C14 single BCB C13 C15 single BCB C13 H13 single BCB C14 H141 single BCB C14 H142 single BCB C14 H143 single BCB C15 C16 single BCB C15 H151 single BCB C15 H152 single BCB C16 C17 single BCB C16 H161 single BCB C16 H162 single BCB C17 C18 single BCB C17 H171 single BCB C17 H172 single BCB C18 C19 single BCB C18 C20 single BCB C18 H18 single BCB C19 H191 single BCB C19 H192 single BCB C19 H193 single BCB C20 H201 single BCB C20 H202 single BCB C20 H203 single # data_comp_BCC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BCC C1 C . 0.000 BCC O1 O . 0.000 BCC C2 C . 0.000 BCC C3 C . 0.000 BCC C4 C . 0.000 BCC C5 C . 0.000 BCC C6 C . 0.000 BCC C7 C . 0.000 BCC C8 C . 0.000 BCC C9 C . 0.000 BCC O2 O . 0.000 BCC N1 N . 0.000 BCC N2 N . 0.000 BCC C10 C . 0.000 BCC C11 C . 0.000 BCC C12 C . 0.000 BCC C13 C . 0.000 BCC C14 C . 0.000 BCC C15 C . 0.000 BCC C16 C . 0.000 BCC H1 H . 0.000 BCC H2 H . 0.000 BCC H31 H . 0.000 BCC H32 H . 0.000 BCC H41 H . 0.000 BCC H42 H . 0.000 BCC H5 H . 0.000 BCC H61 H . 0.000 BCC H62 H . 0.000 BCC H71 H . 0.000 BCC H72 H . 0.000 BCC HN21 H . 0.000 BCC HN22 H . 0.000 BCC H101 H . 0.000 BCC H102 H . 0.000 BCC H12 H . 0.000 BCC H13 H . 0.000 BCC H14 H . 0.000 BCC H15 H . 0.000 BCC H16 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BCC C1 O1 double BCC C1 C2 single BCC C1 H1 single BCC C2 C3 single BCC C2 N1 single BCC C2 H2 single BCC C3 C4 single BCC C3 H31 single BCC C3 H32 single BCC C4 C5 single BCC C4 H41 single BCC C4 H42 single BCC C5 C6 single BCC C5 N1 single BCC C5 H5 single BCC C6 C7 single BCC C6 H61 single BCC C6 H62 single BCC C7 C8 single BCC C7 H71 single BCC C7 H72 single BCC C8 C9 single BCC C8 N2 single BCC C8 C10 single BCC C9 O2 double BCC C9 N1 single BCC N2 HN21 single BCC N2 HN22 single BCC C10 C11 single BCC C10 H101 single BCC C10 H102 single BCC C11 C12 double BCC C11 C16 single BCC C12 C13 single BCC C12 H12 single BCC C13 C14 double BCC C13 H13 single BCC C14 C15 single BCC C14 H14 single BCC C15 C16 double BCC C15 H15 single BCC C16 H16 single # data_comp_BCD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BCD C11 C . 0.000 BCD C21 C . 0.000 BCD O21 O . 0.000 BCD C31 C . 0.000 BCD O31 O . 0.000 BCD C41 C . 0.000 BCD O41 O . 0.000 BCD C51 C . 0.000 BCD O51 O . 0.000 BCD C61 C . 0.000 BCD O61 O . 0.000 BCD C12 C . 0.000 BCD C22 C . 0.000 BCD O22 O . 0.000 BCD C32 C . 0.000 BCD O32 O . 0.000 BCD C42 C . 0.000 BCD O42 O . 0.000 BCD C52 C . 0.000 BCD O52 O . 0.000 BCD C62 C . 0.000 BCD O62 O . 0.000 BCD C13 C . 0.000 BCD C23 C . 0.000 BCD O23 O . 0.000 BCD C33 C . 0.000 BCD O33 O . 0.000 BCD C43 C . 0.000 BCD O43 O . 0.000 BCD C53 C . 0.000 BCD O53 O . 0.000 BCD C63 C . 0.000 BCD O63 O . 0.000 BCD C14 C . 0.000 BCD C24 C . 0.000 BCD O24 O . 0.000 BCD C34 C . 0.000 BCD O34 O . 0.000 BCD C44 C . 0.000 BCD O44 O . 0.000 BCD C54 C . 0.000 BCD O54 O . 0.000 BCD C64 C . 0.000 BCD O64 O . 0.000 BCD C15 C . 0.000 BCD C25 C . 0.000 BCD O25 O . 0.000 BCD C35 C . 0.000 BCD O35 O . 0.000 BCD C45 C . 0.000 BCD O45 O . 0.000 BCD C55 C . 0.000 BCD O55 O . 0.000 BCD C65 C . 0.000 BCD O65 O . 0.000 BCD C16 C . 0.000 BCD C26 C . 0.000 BCD O26 O . 0.000 BCD C36 C . 0.000 BCD O36 O . 0.000 BCD C46 C . 0.000 BCD O46 O . 0.000 BCD C56 C . 0.000 BCD O56 O . 0.000 BCD C66 C . 0.000 BCD O66 O . 0.000 BCD C17 C . 0.000 BCD C27 C . 0.000 BCD O27 O . 0.000 BCD C37 C . 0.000 BCD O37 O . 0.000 BCD C47 C . 0.000 BCD O47 O . 0.000 BCD C57 C . 0.000 BCD O57 O . 0.000 BCD C67 C . 0.000 BCD O67 O . 0.000 BCD H11 H . 0.000 BCD H21 H . 0.000 BCD HO21 H . 0.000 BCD H31 H . 0.000 BCD HO31 H . 0.000 BCD H41 H . 0.000 BCD H51 H . 0.000 BCD H611 H . 0.000 BCD H612 H . 0.000 BCD HO61 H . 0.000 BCD H12 H . 0.000 BCD H22 H . 0.000 BCD HO22 H . 0.000 BCD H32 H . 0.000 BCD HO32 H . 0.000 BCD H42 H . 0.000 BCD H52 H . 0.000 BCD H621 H . 0.000 BCD H622 H . 0.000 BCD HO62 H . 0.000 BCD H13 H . 0.000 BCD H23 H . 0.000 BCD HO23 H . 0.000 BCD H33 H . 0.000 BCD HO33 H . 0.000 BCD H43 H . 0.000 BCD H53 H . 0.000 BCD H631 H . 0.000 BCD H632 H . 0.000 BCD HO63 H . 0.000 BCD H14 H . 0.000 BCD H24 H . 0.000 BCD HO24 H . 0.000 BCD H34 H . 0.000 BCD HO34 H . 0.000 BCD H44 H . 0.000 BCD H54 H . 0.000 BCD H641 H . 0.000 BCD H642 H . 0.000 BCD HO64 H . 0.000 BCD H15 H . 0.000 BCD H25 H . 0.000 BCD HO25 H . 0.000 BCD H35 H . 0.000 BCD HO35 H . 0.000 BCD H45 H . 0.000 BCD H55 H . 0.000 BCD H651 H . 0.000 BCD H652 H . 0.000 BCD HO65 H . 0.000 BCD H16 H . 0.000 BCD H26 H . 0.000 BCD HO26 H . 0.000 BCD H36 H . 0.000 BCD HO36 H . 0.000 BCD H46 H . 0.000 BCD H56 H . 0.000 BCD H661 H . 0.000 BCD H662 H . 0.000 BCD HO66 H . 0.000 BCD H17 H . 0.000 BCD H27 H . 0.000 BCD HO27 H . 0.000 BCD H37 H . 0.000 BCD HO37 H . 0.000 BCD H47 H . 0.000 BCD H57 H . 0.000 BCD H671 H . 0.000 BCD H672 H . 0.000 BCD HO67 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BCD C11 C21 single BCD C11 O47 single BCD C11 O51 single BCD C11 H11 single BCD C21 C31 single BCD C21 O21 single BCD C21 H21 single BCD O21 HO21 single BCD C31 C41 single BCD C31 O31 single BCD C31 H31 single BCD O31 HO31 single BCD C41 C51 single BCD C41 O41 single BCD C41 H41 single BCD O41 C12 single BCD C51 C61 single BCD C51 O51 single BCD C51 H51 single BCD C61 O61 single BCD C61 H611 single BCD C61 H612 single BCD O61 HO61 single BCD C12 C22 single BCD C12 O52 single BCD C12 H12 single BCD C22 C32 single BCD C22 O22 single BCD C22 H22 single BCD O22 HO22 single BCD C32 C42 single BCD C32 O32 single BCD C32 H32 single BCD O32 HO32 single BCD C42 C52 single BCD C42 O42 single BCD C42 H42 single BCD O42 C13 single BCD C52 C62 single BCD C52 O52 single BCD C52 H52 single BCD C62 O62 single BCD C62 H621 single BCD C62 H622 single BCD O62 HO62 single BCD C13 C23 single BCD C13 O53 single BCD C13 H13 single BCD C23 C33 single BCD C23 O23 single BCD C23 H23 single BCD O23 HO23 single BCD C33 C43 single BCD C33 O33 single BCD C33 H33 single BCD O33 HO33 single BCD C43 C53 single BCD C43 O43 single BCD C43 H43 single BCD O43 C14 single BCD C53 C63 single BCD C53 O53 single BCD C53 H53 single BCD C63 O63 single BCD C63 H631 single BCD C63 H632 single BCD O63 HO63 single BCD C14 C24 single BCD C14 O54 single BCD C14 H14 single BCD C24 C34 single BCD C24 O24 single BCD C24 H24 single BCD O24 HO24 single BCD C34 C44 single BCD C34 O34 single BCD C34 H34 single BCD O34 HO34 single BCD C44 C54 single BCD C44 O44 single BCD C44 H44 single BCD O44 C15 single BCD C54 C64 single BCD C54 O54 single BCD C54 H54 single BCD C64 O64 single BCD C64 H641 single BCD C64 H642 single BCD O64 HO64 single BCD C15 C25 single BCD C15 O55 single BCD C15 H15 single BCD C25 C35 single BCD C25 O25 single BCD C25 H25 single BCD O25 HO25 single BCD C35 C45 single BCD C35 O35 single BCD C35 H35 single BCD O35 HO35 single BCD C45 C55 single BCD C45 O45 single BCD C45 H45 single BCD O45 C16 single BCD C55 C65 single BCD C55 O55 single BCD C55 H55 single BCD C65 O65 single BCD C65 H651 single BCD C65 H652 single BCD O65 HO65 single BCD C16 C26 single BCD C16 O56 single BCD C16 H16 single BCD C26 C36 single BCD C26 O26 single BCD C26 H26 single BCD O26 HO26 single BCD C36 C46 single BCD C36 O36 single BCD C36 H36 single BCD O36 HO36 single BCD C46 C56 single BCD C46 O46 single BCD C46 H46 single BCD O46 C17 single BCD C56 C66 single BCD C56 O56 single BCD C56 H56 single BCD C66 O66 single BCD C66 H661 single BCD C66 H662 single BCD O66 HO66 single BCD C17 C27 single BCD C17 O57 single BCD C17 H17 single BCD C27 C37 single BCD C27 O27 single BCD C27 H27 single BCD O27 HO27 single BCD C37 C47 single BCD C37 O37 single BCD C37 H37 single BCD O37 HO37 single BCD C47 C57 single BCD C47 O47 single BCD C47 H47 single BCD C57 C67 single BCD C57 O57 single BCD C57 H57 single BCD C67 O67 single BCD C67 H671 single BCD C67 H672 single BCD O67 HO67 single # data_comp_BCN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BCN N1 N . 0.000 BCN C1 C . 0.000 BCN C2 C . 0.000 BCN O21 O . 0.000 BCN O22 O . 0.000 BCN C3 C . 0.000 BCN C4 C . 0.000 BCN O4 O . 0.000 BCN C5 C . 0.000 BCN C6 C . 0.000 BCN O6 O . 0.000 BCN H11 H . 0.000 BCN H12 H . 0.000 BCN HO2 H . 0.000 BCN H31 H . 0.000 BCN H32 H . 0.000 BCN H41 H . 0.000 BCN H42 H . 0.000 BCN HO4 H . 0.000 BCN H51 H . 0.000 BCN H52 H . 0.000 BCN H61 H . 0.000 BCN H62 H . 0.000 BCN HO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BCN N1 C1 single BCN N1 C3 single BCN N1 C5 single BCN C1 C2 single BCN C1 H11 single BCN C1 H12 single BCN C2 O21 double BCN C2 O22 single BCN O22 HO2 single BCN C3 C4 single BCN C3 H31 single BCN C3 H32 single BCN C4 O4 single BCN C4 H41 single BCN C4 H42 single BCN O4 HO4 single BCN C5 C6 single BCN C5 H51 single BCN C5 H52 single BCN C6 O6 single BCN C6 H61 single BCN C6 H62 single BCN O6 HO6 single # data_comp_BCS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BCS N N . 0.000 BCS CA C . 0.000 BCS CB C . 0.000 BCS SG S . 0.000 BCS CD C . 0.000 BCS CE C . 0.000 BCS CZ1 C . 0.000 BCS CZ2 C . 0.000 BCS CT1 C . 0.000 BCS CT2 C . 0.000 BCS CH C . 0.000 BCS C C . 0.000 BCS O O . 0.000 BCS OXT O . 0.000 BCS HN1 H . 0.000 BCS HN2 H . 0.000 BCS HA H . 0.000 BCS HB1 H . 0.000 BCS HB2 H . 0.000 BCS HD1 H . 0.000 BCS HD2 H . 0.000 BCS HZ1 H . 0.000 BCS HZ2 H . 0.000 BCS HT1 H . 0.000 BCS HT2 H . 0.000 BCS HH H . 0.000 BCS HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BCS N CA single BCS N HN1 single BCS N HN2 single BCS CA CB single BCS CA C single BCS CA HA single BCS CB SG single BCS CB HB1 single BCS CB HB2 single BCS SG CD single BCS CD CE single BCS CD HD1 single BCS CD HD2 single BCS CE CZ1 double BCS CE CZ2 single BCS CZ1 CT1 single BCS CZ1 HZ1 single BCS CZ2 CT2 double BCS CZ2 HZ2 single BCS CT1 CH double BCS CT1 HT1 single BCS CT2 CH single BCS CT2 HT2 single BCS CH HH single BCS C O double BCS C OXT single BCS OXT HXT single # data_comp_BCY # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BCY N N . 0.000 BCY N2 N . 0.000 BCY N3 N . 0.000 BCY O1 O . 0.000 BCY CB C . 0.000 BCY C1 C . 0.000 BCY C2 C . 0.000 BCY C3 C . 0.000 BCY C4 C . 0.000 BCY C6 C . 0.000 BCY C7 C . 0.000 BCY C8 C . 0.000 BCY C9 C . 0.000 BCY O2 O . 0.000 BCY HN1 H . 0.000 BCY HN2 H . 0.000 BCY HB1 H . 0.000 BCY HB2 H . 0.000 BCY HB3 H . 0.000 BCY H31 H . 0.000 BCY H32 H . 0.000 BCY H41 H . 0.000 BCY H42 H . 0.000 BCY H61 H . 0.000 BCY H62 H . 0.000 BCY H71 H . 0.000 BCY H72 H . 0.000 BCY H8 H . 0.000 BCY H9 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BCY N C2 single BCY N HN1 single BCY N HN2 single BCY N2 N3 single BCY N2 C1 single BCY N2 C8 single BCY N3 C4 single BCY N3 C6 single BCY O1 C1 double BCY CB C2 single BCY CB HB1 single BCY CB HB2 single BCY CB HB3 single BCY C1 C2 single BCY C2 C3 single BCY C3 C4 single BCY C3 H31 single BCY C3 H32 single BCY C4 H41 single BCY C4 H42 single BCY C6 C7 single BCY C6 H61 single BCY C6 H62 single BCY C7 C8 single BCY C7 H71 single BCY C7 H72 single BCY C8 C9 single BCY C8 H8 single BCY C9 O2 double BCY C9 H9 single # data_comp_BDA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BDA C1 C . 0.000 BDA C1* C . 0.000 BDA C10 C . 0.000 BDA C11 C . 0.000 BDA C12 C . 0.000 BDA C13 C . 0.000 BDA C14 C . 0.000 BDA C15 C . 0.000 BDA C16 C . 0.000 BDA C17 C . 0.000 BDA C18 C . 0.000 BDA C19 C . 0.000 BDA C2 C . 0.000 BDA C2* C . 0.000 BDA C20 C . 0.000 BDA C21 C . 0.000 BDA C3 C . 0.000 BDA C3* C . 0.000 BDA C4 C . 0.000 BDA C4* C . 0.000 BDA C5 C . 0.000 BDA C5* C . 0.000 BDA C6 C . 0.000 BDA C6* C . 0.000 BDA C7 C . 0.000 BDA C7* C . 0.000 BDA C8 C . 0.000 BDA C8* C . 0.000 BDA C9 C . 0.000 BDA C9A C . 0.000 BDA C9B C . 0.000 BDA N3* N . 0.000 BDA O10 O . 0.000 BDA O12 O . 0.000 BDA O13 O . 0.000 BDA O17 O . 0.000 BDA O19 O . 0.000 BDA O4 O . 0.000 BDA O4* O . 0.000 BDA O5* O . 0.000 BDA O6 O . 0.000 BDA O8 O . 0.000 BDA 'C1'' C . 0.000 BDA 'C1*'' C . 0.000 BDA 'C10'' C . 0.000 BDA 'C11'' C . 0.000 BDA 'C12'' C . 0.000 BDA 'C13'' C . 0.000 BDA 'C14'' C . 0.000 BDA 'C15'' C . 0.000 BDA 'C16'' C . 0.000 BDA 'C17'' C . 0.000 BDA 'C18'' C . 0.000 BDA 'C19'' C . 0.000 BDA 'C2'' C . 0.000 BDA 'C2*'' C . 0.000 BDA 'C20'' C . 0.000 BDA 'C21'' C . 0.000 BDA 'C3'' C . 0.000 BDA 'C3*'' C . 0.000 BDA 'C4'' C . 0.000 BDA 'C4*'' C . 0.000 BDA 'C5'' C . 0.000 BDA 'C5*'' C . 0.000 BDA 'C6'' C . 0.000 BDA 'C6*'' C . 0.000 BDA 'C7'' C . 0.000 BDA 'C7*'' C . 0.000 BDA 'C8'' C . 0.000 BDA 'C8*'' C . 0.000 BDA 'C9'' C . 0.000 BDA 'C9A'' C . 0.000 BDA 'C9B'' C . 0.000 BDA 'N3*'' N . 0.000 BDA 'O10'' O . 0.000 BDA 'O12'' O . 0.000 BDA 'O13'' O . 0.000 BDA 'O17'' O . 0.000 BDA 'O19'' O . 0.000 BDA 'O4'' O . 0.000 BDA 'O4*'' O . 0.000 BDA 'O5*'' O . 0.000 BDA 'O6'' O . 0.000 BDA 'O8'' O . 0.000 BDA 'H1'' H . 0.000 BDA 'H1*'' H . 0.000 BDA 'H10'' H . 0.000 BDA 'H2'' H . 0.000 BDA 'H3'' H . 0.000 BDA 'H3*'' H . 0.000 BDA 'H4*'' H . 0.000 BDA 'H5*'' H . 0.000 BDA 'H9A'' H . 0.000 BDA 'H9B'' H . 0.000 BDA 'HN*'' H . 0.000 BDA 'HO4'' H . 0.000 BDA 'HO8'' H . 0.000 BDA H1 H . 0.000 BDA H1* H . 0.000 BDA H10 H . 0.000 BDA H2 H . 0.000 BDA H3 H . 0.000 BDA H3* H . 0.000 BDA H4* H . 0.000 BDA H5* H . 0.000 BDA H9A H . 0.000 BDA H9B H . 0.000 BDA HN* H . 0.000 BDA HO8 H . 0.000 BDA HO4* H . 0.000 BDA H111 H . 0.000 BDA H141 H . 0.000 BDA H151 H . 0.000 BDA 'H2'1' H . 0.000 BDA H2*1 H . 0.000 BDA H211 H . 0.000 BDA 'H6'1' H . 0.000 BDA H6*1 H . 0.000 BDA 'H7'1' H . 0.000 BDA H7*1 H . 0.000 BDA 'HI'1' H . 0.000 BDA 'HJ'1' H . 0.000 BDA 'HK'1' H . 0.000 BDA 'HL'1' H . 0.000 BDA H112 H . 0.000 BDA H142 H . 0.000 BDA H152 H . 0.000 BDA 'H2'2' H . 0.000 BDA H2*2 H . 0.000 BDA H212 H . 0.000 BDA 'H6'2' H . 0.000 BDA H6*2 H . 0.000 BDA 'H7'2' H . 0.000 BDA H7*2 H . 0.000 BDA 'HI'2' H . 0.000 BDA 'HJ'2' H . 0.000 BDA 'HK'2' H . 0.000 BDA 'HL'2' H . 0.000 BDA 'HO'2' H . 0.000 BDA HO12 H . 0.000 BDA H143 H . 0.000 BDA H213 H . 0.000 BDA 'H6'3' H . 0.000 BDA H6*3 H . 0.000 BDA 'HI'3' H . 0.000 BDA 'HK'3' H . 0.000 BDA 'HO'7' H . 0.000 BDA H17 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BDA C1 C2 double BDA C1 C20 single BDA C1 H1 single BDA C1* C2* single BDA C1* O5* single BDA C1* O10 single BDA C1* H1* single BDA C10 C11 single BDA C10 C9 single BDA C10 O10 single BDA C10 H10 single BDA C11 C12 single BDA C11 H111 single BDA C11 H112 single BDA C12 C15 single BDA C12 O12 single BDA C12 C13 single BDA C13 C14 single BDA C13 O13 double BDA C14 H141 single BDA C14 H142 single BDA C14 H143 single BDA C15 C16 single BDA C15 H151 single BDA C15 H152 single BDA C16 C17 double BDA C16 C9 single BDA C17 C18 single BDA C17 O17 single BDA C18 C19 single BDA C18 C7 double BDA C19 C20 single BDA C19 O19 double BDA C2 C3 single BDA C2 H2 single BDA C2* C3* single BDA C2* H2*1 single BDA C2* H2*2 single BDA C20 C5 double BDA C21 O4 single BDA C21 H211 single BDA C21 H212 single BDA C21 H213 single BDA C3 C4 double BDA C3 H3 single BDA C3* C4* single BDA C3* N3* single BDA C3* H3* single BDA C4 C5 single BDA C4 O4 single BDA C4* C5* single BDA C4* O4* single BDA C4* H4* single BDA C5 C6 single BDA C5* C6* single BDA C5* O5* single BDA C5* H5* single BDA C6 C7 single BDA C6 O6 double BDA C6* H6*1 single BDA C6* H6*2 single BDA C6* H6*3 single BDA C7 C8 single BDA C7* C8* single BDA C7* N3* single BDA C7* H7*1 single BDA C7* H7*2 single BDA C8 C9 double BDA C8 O8 single BDA C8* C9A double BDA C8* C9B single BDA C9A 'C9A'' single BDA C9A H9A single BDA C9B 'C9B'' double BDA C9B H9B single BDA N3* HN* single BDA O12 HO12 single BDA O17 H17 single BDA O4* HO4* single BDA O8 HO8 single BDA 'C1'' 'C2'' double BDA 'C1'' 'C20'' single BDA 'C1'' 'H1'' single BDA 'C1*'' 'C2*'' single BDA 'C1*'' 'O5*'' single BDA 'C1*'' 'O10'' single BDA 'C1*'' 'H1*'' single BDA 'C10'' 'C11'' single BDA 'C10'' 'C9'' single BDA 'C10'' 'O10'' single BDA 'C10'' 'H10'' single BDA 'C11'' 'C12'' single BDA 'C11'' 'HL'1' single BDA 'C11'' 'HL'2' single BDA 'C12'' 'C15'' single BDA 'C12'' 'O12'' single BDA 'C12'' 'C13'' single BDA 'C13'' 'C14'' single BDA 'C13'' 'O13'' double BDA 'C14'' 'HK'1' single BDA 'C14'' 'HK'2' single BDA 'C14'' 'HK'3' single BDA 'C15'' 'C16'' single BDA 'C15'' 'HJ'1' single BDA 'C15'' 'HJ'2' single BDA 'C16'' 'C17'' double BDA 'C16'' 'C9'' single BDA 'C17'' 'C18'' single BDA 'C17'' 'O17'' single BDA 'C18'' 'C19'' single BDA 'C18'' 'C7'' double BDA 'C19'' 'C20'' single BDA 'C19'' 'O19'' double BDA 'C2'' 'C3'' single BDA 'C2'' 'H2'' single BDA 'C2*'' 'C3*'' single BDA 'C2*'' 'H2'1' single BDA 'C2*'' 'H2'2' single BDA 'C20'' 'C5'' double BDA 'C21'' 'O4'' single BDA 'C21'' 'HI'1' single BDA 'C21'' 'HI'2' single BDA 'C21'' 'HI'3' single BDA 'C3'' 'C4'' double BDA 'C3'' 'H3'' single BDA 'C3*'' 'C4*'' single BDA 'C3*'' 'N3*'' single BDA 'C3*'' 'H3*'' single BDA 'C4'' 'C5'' single BDA 'C4'' 'O4'' single BDA 'C4*'' 'C5*'' single BDA 'C4*'' 'O4*'' single BDA 'C4*'' 'H4*'' single BDA 'C5'' 'C6'' single BDA 'C5*'' 'C6*'' single BDA 'C5*'' 'O5*'' single BDA 'C5*'' 'H5*'' single BDA 'C6'' 'C7'' single BDA 'C6'' 'O6'' double BDA 'C6*'' 'H6'1' single BDA 'C6*'' 'H6'2' single BDA 'C6*'' 'H6'3' single BDA 'C7'' 'C8'' single BDA 'C7*'' 'C8*'' single BDA 'C7*'' 'N3*'' single BDA 'C7*'' 'H7'1' single BDA 'C7*'' 'H7'2' single BDA 'C8'' 'C9'' double BDA 'C8'' 'O8'' single BDA 'C8*'' 'C9A'' double BDA 'C8*'' 'C9B'' single BDA 'C9A'' 'H9A'' single BDA 'C9B'' 'H9B'' single BDA 'N3*'' 'HN*'' single BDA 'O12'' 'HO'2' single BDA 'O17'' 'HO'7' single BDA 'O4*'' 'HO4'' single BDA 'O8'' 'HO8'' single # data_comp_BDG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BDG C5 C . 0.000 BDG O5 O . 0.000 BDG C1 C . 0.000 BDG O1 O . 0.000 BDG C2 C . 0.000 BDG N2 N . 0.000 BDG C3 C . 0.000 BDG O3 O . 0.000 BDG C4 C . 0.000 BDG O4 O . 0.000 BDG C6 C . 0.000 BDG N6 N . 0.000 BDG H5 H . 0.000 BDG H1 H . 0.000 BDG HO1 H . 0.000 BDG H2 H . 0.000 BDG HN21 H . 0.000 BDG HN22 H . 0.000 BDG H3 H . 0.000 BDG HO3 H . 0.000 BDG H4 H . 0.000 BDG HO4 H . 0.000 BDG H61 H . 0.000 BDG H62 H . 0.000 BDG HN61 H . 0.000 BDG HN62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BDG C5 O5 single BDG C5 C4 single BDG C5 C6 single BDG C5 H5 single BDG O5 C1 single BDG C1 O1 single BDG C1 C2 single BDG C1 H1 single BDG O1 HO1 single BDG C2 N2 single BDG C2 C3 single BDG C2 H2 single BDG N2 HN21 single BDG N2 HN22 single BDG C3 O3 single BDG C3 C4 single BDG C3 H3 single BDG O3 HO3 single BDG C4 O4 single BDG C4 H4 single BDG O4 HO4 single BDG C6 N6 single BDG C6 H61 single BDG C6 H62 single BDG N6 HN61 single BDG N6 HN62 single # data_comp_BDK # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BDK C1 C . 0.000 BDK C2 C . 0.000 BDK C3 C . 0.000 BDK C4 C . 0.000 BDK C5 C . 0.000 BDK C6 C . 0.000 BDK C7 C . 0.000 BDK C8 C . 0.000 BDK C9 C . 0.000 BDK C10 C . 0.000 BDK C11 C . 0.000 BDK C12 C . 0.000 BDK C13 C . 0.000 BDK C14 C . 0.000 BDK C15 C . 0.000 BDK C16 C . 0.000 BDK C17 C . 0.000 BDK C18 C . 0.000 BDK C19 C . 0.000 BDK C20 C . 0.000 BDK C21 C . 0.000 BDK C22 C . 0.000 BDK C23 C . 0.000 BDK N1 N . 0.000 BDK N2 N . 0.000 BDK N3 N . 0.000 BDK N4 N . 0.000 BDK N5 N . 0.000 BDK N6 N . 0.000 BDK O1 O . 0.000 BDK O2 O . 0.000 BDK O3 O . 0.000 BDK O4 O . 0.000 BDK O5 O . 0.000 BDK F1 F . 0.000 BDK F2 F . 0.000 BDK S1 S . 0.000 BDK H3 H . 0.000 BDK H4 H . 0.000 BDK H51 H . 0.000 BDK H52 H . 0.000 BDK H53 H . 0.000 BDK H61 H . 0.000 BDK H62 H . 0.000 BDK H63 H . 0.000 BDK H81 H . 0.000 BDK H82 H . 0.000 BDK H11 H . 0.000 BDK H14 H . 0.000 BDK H15 H . 0.000 BDK H16 H . 0.000 BDK H181 H . 0.000 BDK H182 H . 0.000 BDK H191 H . 0.000 BDK H192 H . 0.000 BDK H201 H . 0.000 BDK H202 H . 0.000 BDK H211 H . 0.000 BDK H212 H . 0.000 BDK H221 H . 0.000 BDK H222 H . 0.000 BDK H231 H . 0.000 BDK H232 H . 0.000 BDK HN1 H . 0.000 BDK HN41 H . 0.000 BDK HN42 H . 0.000 BDK HN5 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BDK C1 C2 single BDK C1 C17 single BDK C1 F1 single BDK C1 F2 single BDK C2 C3 single BDK C2 O1 double BDK C3 C4 single BDK C3 N1 single BDK C3 H3 single BDK C4 C5 single BDK C4 C6 single BDK C4 H4 single BDK C5 H51 single BDK C5 H52 single BDK C5 H53 single BDK C6 H61 single BDK C6 H62 single BDK C6 H63 single BDK C7 C8 single BDK C7 N1 single BDK C7 O2 double BDK C8 N2 single BDK C8 H81 single BDK C8 H82 single BDK C9 C10 single BDK C9 N2 single BDK C9 O3 double BDK C10 C11 double BDK C10 N4 single BDK C11 N3 single BDK C11 H11 single BDK C12 C13 single BDK C12 N2 single BDK C12 N3 double BDK C13 C14 double BDK C13 S1 single BDK C14 C15 single BDK C14 H14 single BDK C15 C16 double BDK C15 H15 single BDK C16 S1 single BDK C16 H16 single BDK C17 N5 single BDK C17 O4 double BDK C18 C19 single BDK C18 N5 single BDK C18 H181 single BDK C18 H182 single BDK C19 N6 single BDK C19 H191 single BDK C19 H192 single BDK C20 C21 single BDK C20 N6 single BDK C20 H201 single BDK C20 H202 single BDK C21 O5 single BDK C21 H211 single BDK C21 H212 single BDK C22 C23 single BDK C22 O5 single BDK C22 H221 single BDK C22 H222 single BDK C23 N6 single BDK C23 H231 single BDK C23 H232 single BDK N1 HN1 single BDK N4 HN41 single BDK N4 HN42 single BDK N5 HN5 single # data_comp_BDM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BDM N1 N . 1.000 BDM C2 C . 0.000 BDM N2 N . 0.000 BDM N3 N . 0.000 BDM C4 C . 0.000 BDM N4 N . 0.000 BDM C5 C . 0.000 BDM C6 C . 0.000 BDM C7 C . 0.000 BDM C8 C . 0.000 BDM C9 C . 0.000 BDM C10 C . 0.000 BDM O10 O . 0.000 BDM C11 C . 0.000 BDM BR11 BR . 0.000 BDM C12 C . 0.000 BDM O12 O . 0.000 BDM C13 C . 0.000 BDM C14 C . 0.000 BDM C15 C . 0.000 BDM C16 C . 0.000 BDM C17 C . 0.000 BDM C18 C . 0.000 BDM C19 C . 0.000 BDM C20 C . 0.000 BDM C21 C . 0.000 BDM O211 O . 0.000 BDM O212 O . -1.000 BDM C22 C . 0.000 BDM O221 O . 0.000 BDM O222 O . -1.000 BDM HN1 H . 0.000 BDM HN21 H . 0.000 BDM HN22 H . 0.000 BDM HN41 H . 0.000 BDM HN42 H . 0.000 BDM H6 H . 0.000 BDM H71 H . 0.000 BDM H72 H . 0.000 BDM H9 H . 0.000 BDM H13 H . 0.000 BDM H141 H . 0.000 BDM H142 H . 0.000 BDM H143 H . 0.000 BDM H151 H . 0.000 BDM H152 H . 0.000 BDM H161 H . 0.000 BDM H162 H . 0.000 BDM H171 H . 0.000 BDM H172 H . 0.000 BDM H18 H . 0.000 BDM H191 H . 0.000 BDM H192 H . 0.000 BDM H201 H . 0.000 BDM H202 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BDM N1 C2 single BDM N1 C6 double BDM N1 HN1 single BDM C2 N2 single BDM C2 N3 double BDM N2 HN21 single BDM N2 HN22 single BDM N3 C4 single BDM C4 C5 double BDM C4 N4 single BDM N4 HN41 single BDM N4 HN42 single BDM C5 C6 single BDM C5 C7 single BDM C6 H6 single BDM C7 C8 single BDM C7 H71 single BDM C7 H72 single BDM C8 C9 double BDM C8 C13 single BDM C9 C10 single BDM C9 H9 single BDM C10 C11 double BDM C10 O10 single BDM O10 C15 single BDM C11 C12 single BDM C11 BR11 single BDM C12 C13 double BDM C12 O12 single BDM O12 C14 single BDM C13 H13 single BDM C14 H141 single BDM C14 H142 single BDM C14 H143 single BDM C15 C16 single BDM C15 H151 single BDM C15 H152 single BDM C16 C17 single BDM C16 H161 single BDM C16 H162 single BDM C17 C18 single BDM C17 H171 single BDM C17 H172 single BDM C18 C19 single BDM C18 C21 single BDM C18 H18 single BDM C19 C20 single BDM C19 H191 single BDM C19 H192 single BDM C20 C22 single BDM C20 H201 single BDM C20 H202 single BDM C21 O211 double BDM C21 O212 single BDM C22 O221 double BDM C22 O222 single # data_comp_BDN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BDN C1 C . 0.000 BDN C2 C . 0.000 BDN C3 C . 0.000 BDN C4 C . 0.000 BDN C5 C . 0.000 BDN C6 C . 0.000 BDN C C . 0.000 BDN N1 N . 0.000 BDN N2 N . 0.000 BDN H2 H . 0.000 BDN H3 H . 0.000 BDN H4 H . 0.000 BDN H5 H . 0.000 BDN H6 H . 0.000 BDN HN1 H . 0.000 BDN HN21 H . 0.000 BDN HN22 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BDN C1 C2 double BDN C1 C6 single BDN C1 C single BDN C2 C3 single BDN C2 H2 single BDN C3 C4 double BDN C3 H3 single BDN C4 C5 single BDN C4 H4 single BDN C5 C6 double BDN C5 H5 single BDN C6 H6 single BDN C N1 double BDN C N2 single BDN N1 HN1 single BDN N2 HN21 single BDN N2 HN22 single # data_comp_BDR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BDR C4 C . 0.000 BDR O O . 0.000 BDR C1 C . 0.000 BDR O1 O . 0.000 BDR C2 C . 0.000 BDR O2 O . 0.000 BDR C3 C . 0.000 BDR O3 O . 0.000 BDR C5 C . 0.000 BDR O5 O . 0.000 BDR H4 H . 0.000 BDR H1 H . 0.000 BDR HO1 H . 0.000 BDR H2 H . 0.000 BDR HO2 H . 0.000 BDR H3 H . 0.000 BDR HO3 H . 0.000 BDR H51 H . 0.000 BDR H52 H . 0.000 BDR H5 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BDR C4 O single BDR C4 C3 single BDR C4 C5 single BDR C4 H4 single BDR O C1 single BDR C1 O1 single BDR C1 C2 single BDR C1 H1 single BDR O1 HO1 single BDR C2 O2 single BDR C2 C3 single BDR C2 H2 single BDR O2 HO2 single BDR C3 O3 single BDR C3 H3 single BDR O3 HO3 single BDR C5 O5 single BDR C5 H51 single BDR C5 H52 single BDR O5 H5 single # data_comp_BE2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BE2 C C . 0.000 BE2 O1 O . 0.000 BE2 O2 O . 0.000 BE2 C1 C . 0.000 BE2 C2 C . 0.000 BE2 C3 C . 0.000 BE2 N2 N . 0.000 BE2 C4 C . 0.000 BE2 C5 C . 0.000 BE2 C6 C . 0.000 BE2 HO2 H . 0.000 BE2 HN21 H . 0.000 BE2 HN22 H . 0.000 BE2 H3 H . 0.000 BE2 H4 H . 0.000 BE2 H5 H . 0.000 BE2 H6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BE2 C O1 double BE2 C O2 single BE2 C C1 single BE2 O2 HO2 single BE2 C1 C2 double BE2 C1 C6 single BE2 C2 C3 single BE2 C2 N2 single BE2 C3 C4 double BE2 C3 H3 single BE2 N2 HN21 single BE2 N2 HN22 single BE2 C4 C5 single BE2 C4 H4 single BE2 C5 C6 double BE2 C5 H5 single BE2 C6 H6 single # data_comp_BEA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BEA C1 C . 0.000 BEA C2 C . 0.000 BEA C3 C . 0.000 BEA C4 C . 0.000 BEA C5 C . 0.000 BEA C6 C . 0.000 BEA C7 C . 0.000 BEA C8 C . 0.000 BEA C9 C . 0.000 BEA N1 N . 0.000 BEA N2 N . 0.000 BEA N3 N . 1.000 BEA S S . 0.000 BEA H21 H . 0.000 BEA H22 H . 0.000 BEA H23 H . 0.000 BEA H3 H . 0.000 BEA H4 H . 0.000 BEA H5 H . 0.000 BEA H9 H . 0.000 BEA HN3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BEA C1 C2 single BEA C1 C3 double BEA C1 C8 single BEA C2 H21 single BEA C2 H22 single BEA C2 H23 single BEA C3 C4 single BEA C3 H3 single BEA C4 C5 double BEA C4 H4 single BEA C5 C6 single BEA C5 H5 single BEA C6 C8 double BEA C6 S single BEA C7 N1 single BEA C7 N3 double BEA C7 S single BEA C8 N1 single BEA C9 N1 single BEA C9 N2 double BEA C9 H9 single BEA N2 N3 single BEA N3 HN3 single # data_comp_BEF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BEF BE BE . 0.000 BEF F1 F . 0.000 BEF F2 F . 0.000 BEF F3 F . -1.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BEF BE F1 single BEF BE F2 single BEF BE F3 single # data_comp_BEO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BEO C1 C . 0.000 BEO O1 O . 0.000 BEO O2 O . 0.000 BEO C2 C . 0.000 BEO C3 C . 0.000 BEO C4 C . 0.000 BEO HO2 H . 0.000 BEO H2 H . 0.000 BEO H3 H . 0.000 BEO H41 H . 0.000 BEO H42 H . 0.000 BEO H43 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BEO C1 C2 single BEO C1 O1 double BEO C1 O2 single BEO O2 HO2 single BEO C2 C3 double BEO C2 H2 single BEO C3 C4 single BEO C3 H3 single BEO C4 H41 single BEO C4 H42 single BEO C4 H43 single # data_comp_BET # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BET N N . 1.000 BET CA C . 0.000 BET C C . 0.000 BET O1 O . 0.000 BET O2 O . 0.000 BET C1 C . 0.000 BET C2 C . 0.000 BET C3 C . 0.000 BET HA1 H . 0.000 BET HA2 H . 0.000 BET HO2 H . 0.000 BET H11 H . 0.000 BET H12 H . 0.000 BET H13 H . 0.000 BET H21 H . 0.000 BET H22 H . 0.000 BET H23 H . 0.000 BET H31 H . 0.000 BET H32 H . 0.000 BET H33 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BET N CA single BET N C1 single BET N C2 single BET N C3 single BET CA C single BET CA HA1 single BET CA HA2 single BET C O1 double BET C O2 single BET O2 HO2 single BET C1 H11 single BET C1 H12 single BET C1 H13 single BET C2 H21 single BET C2 H22 single BET C2 H23 single BET C3 H31 single BET C3 H32 single BET C3 H33 single # data_comp_BF2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BF2 BE BE . 0.000 BF2 F1 F . 0.000 BF2 F2 F . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BF2 BE F1 single BF2 BE F2 single # data_comp_BFP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BFP P1 P . 0.000 BFP O1P O . 0.000 BFP O2P O . 0.000 BFP O3P O . 0.000 BFP O1 O . 0.000 BFP C1 C . 0.000 BFP C2 C . 0.000 BFP O2 O . 0.000 BFP C3 C . 0.000 BFP O3 O . 0.000 BFP C4 C . 0.000 BFP O4 O . 0.000 BFP C5 C . 0.000 BFP O5 O . 0.000 BFP C6 C . 0.000 BFP O6 O . 0.000 BFP P2 P . 0.000 BFP O4P O . 0.000 BFP O5P O . 0.000 BFP O6P O . 0.000 BFP H11 H . 0.000 BFP H12 H . 0.000 BFP H3 H . 0.000 BFP H4 H . 0.000 BFP H5 H . 0.000 BFP H61 H . 0.000 BFP H62 H . 0.000 BFP HO2 H . 0.000 BFP HO3 H . 0.000 BFP HO4 H . 0.000 BFP HOP2 H . 0.000 BFP HOP3 H . 0.000 BFP HOP5 H . 0.000 BFP HOP6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BFP P1 O1 single BFP P1 O1P double BFP P1 O2P single BFP P1 O3P single BFP O2P HOP2 single BFP O3P HOP3 single BFP O1 C1 single BFP C1 C2 single BFP C1 H11 single BFP C1 H12 single BFP C2 O2 single BFP C2 C3 single BFP C2 O5 single BFP O2 HO2 single BFP C3 O3 single BFP C3 C4 single BFP C3 H3 single BFP O3 HO3 single BFP C4 O4 single BFP C4 C5 single BFP C4 H4 single BFP O4 HO4 single BFP C5 O5 single BFP C5 C6 single BFP C5 H5 single BFP C6 O6 single BFP C6 H61 single BFP C6 H62 single BFP O6 P2 single BFP P2 O4P double BFP P2 O5P single BFP P2 O6P single BFP O5P HOP5 single BFP O6P HOP6 single # data_comp_BFS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BFS C1 C . 0.000 BFS C2 C . 0.000 BFS C3 C . 0.000 BFS C4 C . 0.000 BFS C5 C . 0.000 BFS C6 C . 0.000 BFS C C . 0.000 BFS CE1 C . 0.000 BFS CE2 C . 0.000 BFS 'C1'' C . 0.000 BFS 'C2'' C . 0.000 BFS 'C3'' C . 0.000 BFS 'C4'' C . 0.000 BFS 'C5'' C . 0.000 BFS 'C6'' C . 0.000 BFS N N . 0.000 BFS O O . 0.000 BFS O2 O . 0.000 BFS F5 F . 0.000 BFS BR4 BR . 0.000 BFS H3 H . 0.000 BFS H4 H . 0.000 BFS H6 H . 0.000 BFS HE1 H . 0.000 BFS HE21 H . 0.000 BFS HE22 H . 0.000 BFS HE23 H . 0.000 BFS 'H2'' H . 0.000 BFS 'H3'' H . 0.000 BFS 'H5'' H . 0.000 BFS 'H6'' H . 0.000 BFS HN H . 0.000 BFS HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BFS C1 C single BFS C1 C2 double BFS C1 C6 single BFS C2 C3 single BFS C2 O2 single BFS C3 C4 double BFS C3 H3 single BFS C4 C5 single BFS C4 H4 single BFS C5 C6 double BFS C5 F5 single BFS C6 H6 single BFS C N single BFS C O double BFS CE1 CE2 single BFS CE1 'C1'' single BFS CE1 N single BFS CE1 HE1 single BFS CE2 HE21 single BFS CE2 HE22 single BFS CE2 HE23 single BFS 'C1'' 'C2'' double BFS 'C1'' 'C6'' single BFS 'C2'' 'C3'' single BFS 'C2'' 'H2'' single BFS 'C3'' 'C4'' double BFS 'C3'' 'H3'' single BFS 'C4'' 'C5'' single BFS 'C4'' BR4 single BFS 'C5'' 'C6'' double BFS 'C5'' 'H5'' single BFS 'C6'' 'H6'' single BFS N HN single BFS O2 HO2 single # data_comp_BGF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BGF CA C . 0.000 BGF CB C . 0.000 BGF 'CB'' C . 0.000 BGF 'CA'' C . 0.000 BGF O1 O . 0.000 BGF C1 C . 0.000 BGF C2 C . 0.000 BGF C3 C . 0.000 BGF C4 C . 0.000 BGF C5 C . 0.000 BGF C6 C . 0.000 BGF C7 C . 0.000 BGF N1 N . 0.000 BGF N2 N . 1.000 BGF 'C1'' C . 0.000 BGF 'C2'' C . 0.000 BGF 'C3'' C . 0.000 BGF 'C4'' C . 0.000 BGF 'C5'' C . 0.000 BGF 'C6'' C . 0.000 BGF 'C7'' C . 0.000 BGF 'N1'' N . 0.000 BGF 'N2'' N . 1.000 BGF HB H . 0.000 BGF 'HB'' H . 0.000 BGF H2 H . 0.000 BGF H3 H . 0.000 BGF H5 H . 0.000 BGF H6 H . 0.000 BGF HN11 H . 0.000 BGF HN12 H . 0.000 BGF HN21 H . 0.000 BGF HN22 H . 0.000 BGF 'H2'' H . 0.000 BGF 'H3'' H . 0.000 BGF 'H5'' H . 0.000 BGF 'H6'' H . 0.000 BGF 'H1'1' H . 0.000 BGF 'H1'2' H . 0.000 BGF 'H2'1' H . 0.000 BGF 'H2'2' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BGF CA CB double BGF CA C1 single BGF CA O1 single BGF CB 'CB'' single BGF CB HB single BGF 'CB'' 'CA'' double BGF 'CB'' 'HB'' single BGF 'CA'' 'C1'' single BGF 'CA'' O1 single BGF C1 C2 double BGF C1 C6 single BGF C2 C3 single BGF C2 H2 single BGF C3 C4 double BGF C3 H3 single BGF C4 C5 single BGF C4 C7 single BGF C5 C6 double BGF C5 H5 single BGF C6 H6 single BGF C7 N1 single BGF C7 N2 double BGF N1 HN11 single BGF N1 HN12 single BGF N2 HN21 single BGF N2 HN22 single BGF 'C1'' 'C2'' double BGF 'C1'' 'C6'' single BGF 'C2'' 'C3'' single BGF 'C2'' 'H2'' single BGF 'C3'' 'C4'' double BGF 'C3'' 'H3'' single BGF 'C4'' 'C5'' single BGF 'C4'' 'C7'' single BGF 'C5'' 'C6'' double BGF 'C5'' 'H5'' single BGF 'C6'' 'H6'' single BGF 'C7'' 'N1'' single BGF 'C7'' 'N2'' double BGF 'N1'' 'H1'1' single BGF 'N1'' 'H1'2' single BGF 'N2'' 'H2'1' single BGF 'N2'' 'H2'2' single # data_comp_BGL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BGL C1 C . 0.000 BGL O1 O . 0.000 BGL C2 C . 0.000 BGL O2 O . 0.000 BGL C3 C . 0.000 BGL O3 O . 0.000 BGL C4 C . 0.000 BGL O4 O . 0.000 BGL C5 C . 0.000 BGL O5 O . 0.000 BGL C6 C . 0.000 BGL O6 O . 0.000 BGL 'C1'' C . 0.000 BGL 'C2'' C . 0.000 BGL 'C3'' C . 0.000 BGL 'C4'' C . 0.000 BGL 'C5'' C . 0.000 BGL 'C6'' C . 0.000 BGL 'C7'' C . 0.000 BGL 'C8'' C . 0.000 BGL H1 H . 0.000 BGL HO1 H . 0.000 BGL H2 H . 0.000 BGL H3 H . 0.000 BGL HO3 H . 0.000 BGL H4 H . 0.000 BGL HO4 H . 0.000 BGL H5 H . 0.000 BGL H61 H . 0.000 BGL H62 H . 0.000 BGL HO6 H . 0.000 BGL 'H1'1' H . 0.000 BGL 'H1'2' H . 0.000 BGL 'H2'1' H . 0.000 BGL 'H2'2' H . 0.000 BGL 'H3'1' H . 0.000 BGL 'H3'2' H . 0.000 BGL 'H4'1' H . 0.000 BGL 'H4'2' H . 0.000 BGL 'H5'1' H . 0.000 BGL 'H5'2' H . 0.000 BGL 'H6'1' H . 0.000 BGL 'H6'2' H . 0.000 BGL 'H7'1' H . 0.000 BGL 'H7'2' H . 0.000 BGL 'H8'1' H . 0.000 BGL 'H8'2' H . 0.000 BGL 'H8'3' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BGL C1 C2 single BGL C1 O5 single BGL C1 O1 single BGL C1 H1 single BGL O1 HO1 single BGL C2 C3 single BGL C2 O2 single BGL C2 H2 single BGL O2 'C1'' single BGL C3 C4 single BGL C3 O3 single BGL C3 H3 single BGL O3 HO3 single BGL C4 C5 single BGL C4 O4 single BGL C4 H4 single BGL O4 HO4 single BGL C5 C6 single BGL C5 O5 single BGL C5 H5 single BGL C6 O6 single BGL C6 H61 single BGL C6 H62 single BGL O6 HO6 single BGL 'C1'' 'C2'' single BGL 'C1'' 'H1'1' single BGL 'C1'' 'H1'2' single BGL 'C2'' 'C3'' single BGL 'C2'' 'H2'1' single BGL 'C2'' 'H2'2' single BGL 'C3'' 'C4'' single BGL 'C3'' 'H3'1' single BGL 'C3'' 'H3'2' single BGL 'C4'' 'C5'' single BGL 'C4'' 'H4'1' single BGL 'C4'' 'H4'2' single BGL 'C5'' 'C6'' single BGL 'C5'' 'H5'1' single BGL 'C5'' 'H5'2' single BGL 'C6'' 'C7'' single BGL 'C6'' 'H6'1' single BGL 'C6'' 'H6'2' single BGL 'C7'' 'C8'' single BGL 'C7'' 'H7'1' single BGL 'C7'' 'H7'2' single BGL 'C8'' 'H8'1' single BGL 'C8'' 'H8'2' single BGL 'C8'' 'H8'3' single # data_comp_BGP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BGP C1 C . 0.000 BGP C2 C . 0.000 BGP C3 C . 0.000 BGP C4 C . 0.000 BGP C5 C . 0.000 BGP C6 C . 0.000 BGP O1 O . 0.000 BGP O2 O . 0.000 BGP O3 O . 0.000 BGP O4 O . 0.000 BGP O5 O . 0.000 BGP O6 O . 0.000 BGP P P . 0.000 BGP O1P O . 0.000 BGP O2P O . 0.000 BGP O3P O . 0.000 BGP H1 H . 0.000 BGP H2 H . 0.000 BGP H3 H . 0.000 BGP H4 H . 0.000 BGP H5 H . 0.000 BGP H61 H . 0.000 BGP H62 H . 0.000 BGP HO1 H . 0.000 BGP HO2 H . 0.000 BGP HO3 H . 0.000 BGP HO4 H . 0.000 BGP HOP2 H . 0.000 BGP HOP3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BGP C1 C2 single BGP C1 O1 single BGP C1 O5 single BGP C1 H1 single BGP C2 C3 single BGP C2 O2 single BGP C2 H2 single BGP C3 C4 single BGP C3 O3 single BGP C3 H3 single BGP C4 C5 single BGP C4 O4 single BGP C4 H4 single BGP C5 C6 single BGP C5 O5 single BGP C5 H5 single BGP C6 O6 single BGP C6 H61 single BGP C6 H62 single BGP O1 HO1 single BGP O2 HO2 single BGP O3 HO3 single BGP O4 HO4 single BGP O6 P single BGP P O1P double BGP P O2P single BGP P O3P single BGP O2P HOP2 single BGP O3P HOP3 single # data_comp_BH4 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BH4 N1 N . 0.000 BH4 C2 C . 0.000 BH4 N8 N . 0.000 BH4 C7 C . 0.000 BH4 C6 C . 0.000 BH4 N5 N . 0.000 BH4 C4 C . 0.000 BH4 N3 N . 0.000 BH4 C10 C . 0.000 BH4 C9 C . 0.000 BH4 C17 C . 0.000 BH4 O16 O . 0.000 BH4 C15 C . 0.000 BH4 N11 N . 0.000 BH4 O12 O . 0.000 BH4 C13 C . 0.000 BH4 O14 O . 0.000 BH4 HN8 H . 0.000 BH4 H71 H . 0.000 BH4 H72 H . 0.000 BH4 H6 H . 0.000 BH4 HN5 H . 0.000 BH4 HN3 H . 0.000 BH4 H171 H . 0.000 BH4 H172 H . 0.000 BH4 H173 H . 0.000 BH4 H16 H . 0.000 BH4 H15 H . 0.000 BH4 H111 H . 0.000 BH4 H112 H . 0.000 BH4 H13 H . 0.000 BH4 H14 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BH4 N1 C2 double BH4 N1 C10 single BH4 C2 N3 single BH4 C2 N11 single BH4 N8 C7 single BH4 N8 C10 single BH4 N8 HN8 single BH4 C7 C6 single BH4 C7 H71 single BH4 C7 H72 single BH4 C6 N5 single BH4 C6 C13 single BH4 C6 H6 single BH4 N5 C9 single BH4 N5 HN5 single BH4 C4 N3 single BH4 C4 C9 single BH4 C4 O12 double BH4 N3 HN3 single BH4 C10 C9 double BH4 C17 C15 single BH4 C17 H171 single BH4 C17 H172 single BH4 C17 H173 single BH4 O16 C15 single BH4 O16 H16 single BH4 C15 C13 single BH4 C15 H15 single BH4 N11 H111 single BH4 N11 H112 single BH4 C13 O14 single BH4 C13 H13 single BH4 O14 H14 single # data_comp_BHA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BHA 'C1'' C . 0.000 BHA 'O1'' O . 0.000 BHA 'O2'' O . 0.000 BHA C1 C . 0.000 BHA C2 C . 0.000 BHA C3 C . 0.000 BHA C4 C . 0.000 BHA C5 C . 0.000 BHA C6 C . 0.000 BHA O2 O . 0.000 BHA N4 N . 0.000 BHA 'HO2'' H . 0.000 BHA H3 H . 0.000 BHA H5 H . 0.000 BHA H6 H . 0.000 BHA HO2 H . 0.000 BHA HN41 H . 0.000 BHA HN42 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BHA 'C1'' C1 single BHA 'C1'' 'O1'' double BHA 'C1'' 'O2'' single BHA 'O2'' 'HO2'' single BHA C1 C6 double BHA C1 C2 single BHA C2 C3 double BHA C2 O2 single BHA C3 C4 single BHA C3 H3 single BHA C4 C5 double BHA C4 N4 single BHA C5 C6 single BHA C5 H5 single BHA C6 H6 single BHA O2 HO2 single BHA N4 HN41 single BHA N4 HN42 single # data_comp_BHC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BHC C1 C . 0.000 BHC CO1 C . 0.000 BHC O11 O . 0.000 BHC O12 O . 0.000 BHC C2 C . 0.000 BHC CO2 C . 0.000 BHC O21 O . 0.000 BHC O22 O . 0.000 BHC C3 C . 0.000 BHC CO3 C . 0.000 BHC O31 O . 0.000 BHC O32 O . 0.000 BHC C4 C . 0.000 BHC CO4 C . 0.000 BHC O41 O . 0.000 BHC O42 O . 0.000 BHC C5 C . 0.000 BHC CO5 C . 0.000 BHC O51 O . 0.000 BHC O52 O . 0.000 BHC C6 C . 0.000 BHC CO6 C . 0.000 BHC O61 O . 0.000 BHC O62 O . 0.000 BHC H12 H . 0.000 BHC H22 H . 0.000 BHC H32 H . 0.000 BHC H42 H . 0.000 BHC H52 H . 0.000 BHC H62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BHC C1 CO1 single BHC C1 C2 double BHC C1 C6 single BHC CO1 O11 double BHC CO1 O12 single BHC O12 H12 single BHC C2 CO2 single BHC C2 C3 single BHC CO2 O21 double BHC CO2 O22 single BHC O22 H22 single BHC C3 CO3 single BHC C3 C4 double BHC CO3 O31 double BHC CO3 O32 single BHC O32 H32 single BHC C4 CO4 single BHC C4 C5 single BHC CO4 O41 double BHC CO4 O42 single BHC O42 H42 single BHC C5 CO5 single BHC C5 C6 double BHC CO5 O51 double BHC CO5 O52 single BHC O52 H52 single BHC C6 CO6 single BHC CO6 O61 double BHC CO6 O62 single BHC O62 H62 single # data_comp_BHD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BHD N N . 0.000 BHD CA C . 0.000 BHD CB C . 0.000 BHD OB O . 0.000 BHD CG C . 0.000 BHD OD1 O . 0.000 BHD OD2 O . 0.000 BHD C C . 0.000 BHD O O . 0.000 BHD OXT O . 0.000 BHD HN1 H . 0.000 BHD HN2 H . 0.000 BHD HA H . 0.000 BHD HB H . 0.000 BHD HOB H . 0.000 BHD HOD H . 0.000 BHD HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BHD N CA single BHD N HN1 single BHD N HN2 single BHD CA CB single BHD CA C single BHD CA HA single BHD CB CG single BHD CB OB single BHD CB HB single BHD OB HOB single BHD CG OD1 double BHD CG OD2 single BHD OD2 HOD single BHD C O double BHD C OXT single BHD OXT HXT single # data_comp_BHO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BHO C1 C . 0.000 BHO C2 C . 0.000 BHO C3 C . 0.000 BHO C4 C . 0.000 BHO C5 C . 0.000 BHO C6 C . 0.000 BHO C C . 0.000 BHO O1 O . 0.000 BHO N N . 0.000 BHO O2 O . 0.000 BHO H2 H . 0.000 BHO H3 H . 0.000 BHO H4 H . 0.000 BHO H5 H . 0.000 BHO H6 H . 0.000 BHO HN H . 0.000 BHO HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BHO C1 C2 double BHO C1 C6 single BHO C1 C single BHO C2 C3 single BHO C2 H2 single BHO C3 C4 double BHO C3 H3 single BHO C4 C5 single BHO C4 H4 single BHO C5 C6 double BHO C5 H5 single BHO C6 H6 single BHO C N single BHO C O1 double BHO N O2 single BHO N HN single BHO O2 HO2 single # data_comp_BIC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BIC C1 C . 0.000 BIC C2 C . 0.000 BIC C3 C . 0.000 BIC C4 C . 0.000 BIC C5 C . 0.000 BIC C6 C . 0.000 BIC C7 C . 0.000 BIC N1 N . 0.000 BIC N2 N . 0.000 BIC O1 O . 0.000 BIC C8 C . 0.000 BIC O2 O . 0.000 BIC N3 N . 0.000 BIC C9 C . 0.000 BIC C10 C . 0.000 BIC C11 C . 0.000 BIC C12 C . 0.000 BIC C13 C . 0.000 BIC C14 C . 0.000 BIC C15 C . 0.000 BIC H1 H . 0.000 BIC H21 H . 0.000 BIC H22 H . 0.000 BIC H31 H . 0.000 BIC H32 H . 0.000 BIC H41 H . 0.000 BIC H42 H . 0.000 BIC H51 H . 0.000 BIC H52 H . 0.000 BIC H8 H . 0.000 BIC HN31 H . 0.000 BIC HN32 H . 0.000 BIC H91 H . 0.000 BIC H92 H . 0.000 BIC H11 H . 0.000 BIC H12 H . 0.000 BIC H13 H . 0.000 BIC H14 H . 0.000 BIC H15 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BIC C1 C2 single BIC C1 N2 single BIC C1 C8 single BIC C1 H1 single BIC C2 C3 single BIC C2 H21 single BIC C2 H22 single BIC C3 N1 single BIC C3 H31 single BIC C3 H32 single BIC C4 C5 single BIC C4 N1 single BIC C4 H41 single BIC C4 H42 single BIC C5 C6 single BIC C5 H51 single BIC C5 H52 single BIC C6 C7 single BIC C6 N3 single BIC C6 C9 single BIC C7 N2 single BIC C7 O1 double BIC N1 N2 single BIC C8 O2 double BIC C8 H8 single BIC N3 HN31 single BIC N3 HN32 single BIC C9 C10 single BIC C9 H91 single BIC C9 H92 single BIC C10 C11 double BIC C10 C15 single BIC C11 C12 single BIC C11 H11 single BIC C12 C13 double BIC C12 H12 single BIC C13 C14 single BIC C13 H13 single BIC C14 C15 double BIC C14 H14 single BIC C15 H15 single # data_comp_BIN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BIN C1 C . 0.000 BIN C2 C . 0.000 BIN C3 C . 0.000 BIN C4 C . 0.000 BIN C5 C . 0.000 BIN C6 C . 0.000 BIN C7 C . 0.000 BIN C8 C . 0.000 BIN C9 C . 0.000 BIN C11 C . 0.000 BIN C12 C . 0.000 BIN C13 C . 0.000 BIN C14 C . 0.000 BIN C15 C . 0.000 BIN C16 C . 0.000 BIN C17 C . 0.000 BIN C18 C . 0.000 BIN C19 C . 0.000 BIN C20 C . 0.000 BIN C21 C . 0.000 BIN N10 N . 1.000 BIN O3A O . 0.000 BIN O3B O . 0.000 BIN O4A O . 0.000 BIN O4B O . 0.000 BIN O8A O . 0.000 BIN O8 O . 0.000 BIN CL2 CL . 0.000 BIN H3 H . 0.000 BIN H4 H . 0.000 BIN H5 H . 0.000 BIN H6 H . 0.000 BIN H151 H . 0.000 BIN H152 H . 0.000 BIN H153 H . 0.000 BIN H161 H . 0.000 BIN H162 H . 0.000 BIN H163 H . 0.000 BIN H171 H . 0.000 BIN H172 H . 0.000 BIN H19 H . 0.000 BIN H201 H . 0.000 BIN H202 H . 0.000 BIN H203 H . 0.000 BIN H211 H . 0.000 BIN H212 H . 0.000 BIN H213 H . 0.000 BIN HOB3 H . 0.000 BIN HOB4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BIN C1 C2 double BIN C1 C6 single BIN C1 C7 single BIN C2 C3 single BIN C2 CL2 single BIN C3 C4 double BIN C3 H3 single BIN C4 C5 single BIN C4 H4 single BIN C5 C6 double BIN C5 H5 single BIN C6 H6 single BIN C7 C8 double BIN C7 C12 single BIN C8 C11 single BIN C8 C18 single BIN C9 C12 double BIN C9 N10 single BIN C9 C14 single BIN C11 N10 double BIN C11 C15 single BIN C12 C13 single BIN C13 O3A double BIN C13 O3B single BIN C14 O4A double BIN C14 O4B single BIN C15 H151 single BIN C15 H152 single BIN C15 H153 single BIN C16 C17 single BIN C16 H161 single BIN C16 H162 single BIN C16 H163 single BIN C17 N10 single BIN C17 H171 single BIN C17 H172 single BIN C18 O8A double BIN C18 O8 single BIN C19 O8 single BIN C19 C20 single BIN C19 C21 single BIN C19 H19 single BIN C20 H201 single BIN C20 H202 single BIN C20 H203 single BIN C21 H211 single BIN C21 H212 single BIN C21 H213 single BIN O3B HOB3 single BIN O4B HOB4 single # data_comp_BIO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BIO N1 N . 0.000 BIO N2 N . 0.000 BIO C2 C . 0.000 BIO N3 N . 0.000 BIO C4 C . 0.000 BIO O4 O . 0.000 BIO C4A C . 0.000 BIO C8A C . 0.000 BIO N8 N . 0.000 BIO C7 C . 0.000 BIO C6 C . 0.000 BIO N5 N . 0.000 BIO C9 C . 0.000 BIO O9 O . 0.000 BIO C10 C . 0.000 BIO O10 O . 0.000 BIO C11 C . 0.000 BIO HN21 H . 0.000 BIO HN22 H . 0.000 BIO H3 H . 0.000 BIO H7 H . 0.000 BIO H9 H . 0.000 BIO HO9 H . 0.000 BIO H10 H . 0.000 BIO HO1 H . 0.000 BIO H111 H . 0.000 BIO H112 H . 0.000 BIO H113 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BIO N1 C2 double BIO N1 C8A single BIO N2 C2 single BIO N2 HN21 single BIO N2 HN22 single BIO C2 N3 single BIO N3 C4 single BIO N3 H3 single BIO C4 O4 double BIO C4 C4A single BIO C4A C8A single BIO C4A N5 double BIO C8A N8 double BIO N8 C7 single BIO C7 C6 double BIO C7 H7 single BIO C6 C9 single BIO C6 N5 single BIO C9 C10 single BIO C9 O9 single BIO C9 H9 single BIO O9 HO9 single BIO C10 C11 single BIO C10 O10 single BIO C10 H10 single BIO O10 HO1 single BIO C11 H111 single BIO C11 H112 single BIO C11 H113 single # data_comp_BIP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BIP C1 C . 0.000 BIP O1 O . 0.000 BIP O2 O . 0.000 BIP C2 C . 0.000 BIP C3 C . 0.000 BIP I I . 0.000 BIP C C . 0.000 BIP 'C1'' C . 0.000 BIP 'C2'' C . 0.000 BIP 'C3'' C . 0.000 BIP 'C4'' C . 0.000 BIP 'C5'' C . 0.000 BIP 'C6'' C . 0.000 BIP HO2 H . 0.000 BIP H_2 H . 0.000 BIP H31 H . 0.000 BIP H32 H . 0.000 BIP H1 H . 0.000 BIP H2 H . 0.000 BIP 'H2'' H . 0.000 BIP 'H3'' H . 0.000 BIP 'H4'' H . 0.000 BIP 'H5'' H . 0.000 BIP 'H6'' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BIP C1 C2 single BIP C1 O1 double BIP C1 O2 single BIP O2 HO2 single BIP C2 C3 single BIP C2 C single BIP C2 H_2 single BIP C3 I single BIP C3 H31 single BIP C3 H32 single BIP C 'C1'' single BIP C H1 single BIP C H2 single BIP 'C1'' 'C2'' double BIP 'C1'' 'C6'' single BIP 'C2'' 'C3'' single BIP 'C2'' 'H2'' single BIP 'C3'' 'C4'' double BIP 'C3'' 'H3'' single BIP 'C4'' 'C5'' single BIP 'C4'' 'H4'' single BIP 'C5'' 'C6'' double BIP 'C5'' 'H5'' single BIP 'C6'' 'H6'' single # data_comp_BIS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BIS PB P . 0.000 BIS O2B O . 0.000 BIS O3B O . 0.000 BIS PA P . 0.000 BIS O1A O . 0.000 BIS O2A O . 0.000 BIS O3A O . 0.000 BIS O5* O . 0.000 BIS C5* C . 0.000 BIS C4* C . 0.000 BIS O4* O . 0.000 BIS C3* C . 0.000 BIS O3* O . 0.000 BIS C2* C . 0.000 BIS O2* O . 0.000 BIS C1* C . 0.000 BIS N9 N . 0.000 BIS C8 C . 0.000 BIS N7 N . 0.000 BIS C5 C . 0.000 BIS C6 C . 0.000 BIS N6 N . 0.000 BIS N1 N . 0.000 BIS C2 C . 0.000 BIS N3 N . 0.000 BIS C4 C . 0.000 BIS C11 C . 0.000 BIS F11 F . 0.000 BIS F12 F . 0.000 BIS C12 C . 0.000 BIS C13 C . 0.000 BIS C14 C . 0.000 BIS C15 C . 0.000 BIS F51 F . 0.000 BIS F52 F . 0.000 BIS PN P . 0.000 BIS ON1 O . 0.000 BIS ON2 O . 0.000 BIS ON3 O . 0.000 BIS BHO2 H . 0.000 BIS AHO1 H . 0.000 BIS H5*1 H . 0.000 BIS H5*2 H . 0.000 BIS H4* H . 0.000 BIS H3* H . 0.000 BIS HO*3 H . 0.000 BIS H2* H . 0.000 BIS HO*2 H . 0.000 BIS H1* H . 0.000 BIS H8 H . 0.000 BIS HN61 H . 0.000 BIS HN62 H . 0.000 BIS H2 H . 0.000 BIS H121 H . 0.000 BIS H122 H . 0.000 BIS H131 H . 0.000 BIS H132 H . 0.000 BIS H141 H . 0.000 BIS H142 H . 0.000 BIS HO1 H . 0.000 BIS HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BIS PB O2B single BIS PB O3B double BIS PB O3A single BIS PB C11 single BIS O2B BHO2 single BIS PA O1A single BIS PA O2A double BIS PA O3A single BIS PA O5* single BIS O1A AHO1 single BIS O5* C5* single BIS C5* C4* single BIS C5* H5*1 single BIS C5* H5*2 single BIS C4* O4* single BIS C4* C3* single BIS C4* H4* single BIS O4* C1* single BIS C3* O3* single BIS C3* C2* single BIS C3* H3* single BIS O3* HO*3 single BIS C2* O2* single BIS C2* C1* single BIS C2* H2* single BIS O2* HO*2 single BIS C1* N9 single BIS C1* H1* single BIS N9 C8 single BIS N9 C4 single BIS C8 N7 double BIS C8 H8 single BIS N7 C5 single BIS C5 C6 single BIS C5 C4 double BIS C6 N6 single BIS C6 N1 double BIS N6 HN61 single BIS N6 HN62 single BIS N1 C2 single BIS C2 N3 double BIS C2 H2 single BIS N3 C4 single BIS C11 F11 single BIS C11 F12 single BIS C11 C12 single BIS C12 C13 single BIS C12 H121 single BIS C12 H122 single BIS C13 C14 single BIS C13 H131 single BIS C13 H132 single BIS C14 C15 single BIS C14 H141 single BIS C14 H142 single BIS C15 F51 single BIS C15 F52 single BIS C15 PN single BIS PN ON1 single BIS PN ON2 single BIS PN ON3 double BIS ON1 HO1 single BIS ON2 HO2 single # data_comp_BIZ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BIZ C C . 0.000 BIZ O O . 0.000 BIZ N1 N . 0.000 BIZ C2 C . 0.000 BIZ C3 C . 0.000 BIZ C4 C . 0.000 BIZ C5 C . 0.000 BIZ C6 C . 0.000 BIZ C7 C . 0.000 BIZ N8 N . 0.000 BIZ C9 C . 0.000 BIZ C10 C . 0.000 BIZ C11 C . 0.000 BIZ O12 O . 0.000 BIZ N13 N . 0.000 BIZ C14 C . 0.000 BIZ C15 C . 0.000 BIZ C16 C . 0.000 BIZ C17 C . 0.000 BIZ C18 C . 0.000 BIZ C19 C . 0.000 BIZ C20 C . 0.000 BIZ O21 O . 0.000 BIZ C22 C . 0.000 BIZ C23 C . 0.000 BIZ C24 C . 0.000 BIZ C25 C . 0.000 BIZ C26 C . 0.000 BIZ N27 N . 0.000 BIZ N1* N . 0.000 BIZ C2* C . 0.000 BIZ C3* C . 0.000 BIZ C4* C . 0.000 BIZ C5* C . 0.000 BIZ C6* C . 0.000 BIZ C7* C . 0.000 BIZ N8* N . 0.000 BIZ C9* C . 0.000 BIZ C10* C . 0.000 BIZ C11* C . 0.000 BIZ O12* O . 0.000 BIZ N13* N . 0.000 BIZ C14* C . 0.000 BIZ C15* C . 0.000 BIZ C16* C . 0.000 BIZ C17* C . 0.000 BIZ C18* C . 0.000 BIZ C19* C . 0.000 BIZ C20* C . 0.000 BIZ O21* O . 0.000 BIZ C22* C . 0.000 BIZ C23* C . 0.000 BIZ C24* C . 0.000 BIZ C25* C . 0.000 BIZ C26* C . 0.000 BIZ N27* N . 0.000 BIZ HN1 H . 0.000 BIZ H3 H . 0.000 BIZ H6 H . 0.000 BIZ H7 H . 0.000 BIZ HN8 H . 0.000 BIZ H10 H . 0.000 BIZ H141 H . 0.000 BIZ H142 H . 0.000 BIZ H15 H . 0.000 BIZ H181 H . 0.000 BIZ H182 H . 0.000 BIZ H183 H . 0.000 BIZ H19 H . 0.000 BIZ HO2 H . 0.000 BIZ H25 H . 0.000 BIZ H261 H . 0.000 BIZ H262 H . 0.000 BIZ H263 H . 0.000 BIZ HN7 H . 0.000 BIZ HN1* H . 0.000 BIZ H3* H . 0.000 BIZ H6* H . 0.000 BIZ H7* H . 0.000 BIZ HN8* H . 0.000 BIZ H10* H . 0.000 BIZ H4*1 H . 0.000 BIZ H4*2 H . 0.000 BIZ H15* H . 0.000 BIZ H8*1 H . 0.000 BIZ H8*2 H . 0.000 BIZ H8*3 H . 0.000 BIZ H19* H . 0.000 BIZ HO2* H . 0.000 BIZ H25* H . 0.000 BIZ H6*1 H . 0.000 BIZ H6*2 H . 0.000 BIZ H6*3 H . 0.000 BIZ HN7* H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BIZ C N1 single BIZ C N1* single BIZ C O double BIZ N1 C2 single BIZ N1 HN1 single BIZ C2 C3 double BIZ C2 C7 single BIZ C3 C4 single BIZ C3 H3 single BIZ C4 C5 double BIZ C4 C10 single BIZ C5 C6 single BIZ C5 N8 single BIZ C6 C7 double BIZ C6 H6 single BIZ C7 H7 single BIZ N8 C9 single BIZ N8 HN8 single BIZ C9 C10 double BIZ C9 C11 single BIZ C10 H10 single BIZ C11 N13 single BIZ C11 O12 double BIZ N13 C14 single BIZ N13 C17 single BIZ C14 C15 single BIZ C14 H141 single BIZ C14 H142 single BIZ C15 C16 single BIZ C15 C18 single BIZ C15 H15 single BIZ C16 C17 double BIZ C16 C23 single BIZ C17 C19 single BIZ C18 H181 single BIZ C18 H182 single BIZ C18 H183 single BIZ C19 C20 double BIZ C19 H19 single BIZ C20 C22 single BIZ C20 O21 single BIZ O21 HO2 single BIZ C22 C23 double BIZ C22 N27 single BIZ C23 C24 single BIZ C24 C25 double BIZ C24 C26 single BIZ C25 N27 single BIZ C25 H25 single BIZ C26 H261 single BIZ C26 H262 single BIZ C26 H263 single BIZ N27 HN7 single BIZ N1* C2* single BIZ N1* HN1* single BIZ C2* C3* double BIZ C2* C7* single BIZ C3* C4* single BIZ C3* H3* single BIZ C4* C5* double BIZ C4* C10* single BIZ C5* C6* single BIZ C5* N8* single BIZ C6* C7* double BIZ C6* H6* single BIZ C7* H7* single BIZ N8* C9* single BIZ N8* HN8* single BIZ C9* C10* double BIZ C9* C11* single BIZ C10* H10* single BIZ C11* N13* single BIZ C11* O12* double BIZ N13* C14* single BIZ N13* C17* single BIZ C14* C15* single BIZ C14* H4*1 single BIZ C14* H4*2 single BIZ C15* C16* single BIZ C15* C18* single BIZ C15* H15* single BIZ C16* C17* double BIZ C16* C23* single BIZ C17* C19* single BIZ C18* H8*1 single BIZ C18* H8*2 single BIZ C18* H8*3 single BIZ C19* C20* double BIZ C19* H19* single BIZ C20* C22* single BIZ C20* O21* single BIZ O21* HO2* single BIZ C22* C23* double BIZ C22* N27* single BIZ C23* C24* single BIZ C24* C25* double BIZ C24* C26* single BIZ C25* N27* single BIZ C25* H25* single BIZ C26* H6*1 single BIZ C26* H6*2 single BIZ C26* H6*3 single BIZ N27* HN7* single # data_comp_BLA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BLA CHA C . 0.000 BLA N_A N . 0.000 BLA C1A C . 0.000 BLA C2A C . 0.000 BLA C3A C . 0.000 BLA C4A C . 0.000 BLA CMA C . 0.000 BLA CAA C . 0.000 BLA CBA C . 0.000 BLA CGA C . 0.000 BLA O1A O . 0.000 BLA O2A O . 0.000 BLA CHB C . 0.000 BLA N_B N . 0.000 BLA C1B C . 0.000 BLA C2B C . 0.000 BLA C3B C . 0.000 BLA C4B C . 0.000 BLA CMB C . 0.000 BLA O_B O . 0.000 BLA CAB C . 0.000 BLA CBB C . 0.000 BLA N_C N . 0.000 BLA C1C C . 0.000 BLA C2C C . 0.000 BLA C3C C . 0.000 BLA C4C C . 0.000 BLA CMC C . 0.000 BLA O_C O . 0.000 BLA CAC C . 0.000 BLA CBC C . 0.000 BLA CHD C . 0.000 BLA N_D N . 0.000 BLA C1D C . 0.000 BLA C2D C . 0.000 BLA C3D C . 0.000 BLA C4D C . 0.000 BLA CMD C . 0.000 BLA CAD C . 0.000 BLA CBD C . 0.000 BLA CGD C . 0.000 BLA O1D O . 0.000 BLA O2D O . 0.000 BLA HHA H . 0.000 BLA H_A H . 0.000 BLA HMA1 H . 0.000 BLA HMA2 H . 0.000 BLA HMA3 H . 0.000 BLA HAA1 H . 0.000 BLA HAA2 H . 0.000 BLA HBA1 H . 0.000 BLA HBA2 H . 0.000 BLA H2A H . 0.000 BLA HHB H . 0.000 BLA H_B H . 0.000 BLA HMB1 H . 0.000 BLA HMB2 H . 0.000 BLA HMB3 H . 0.000 BLA HAB H . 0.000 BLA HBB1 H . 0.000 BLA HBB2 H . 0.000 BLA H_C H . 0.000 BLA HMC1 H . 0.000 BLA HMC2 H . 0.000 BLA HMC3 H . 0.000 BLA HAC H . 0.000 BLA HBC1 H . 0.000 BLA HBC2 H . 0.000 BLA HHD H . 0.000 BLA HMD1 H . 0.000 BLA HMD2 H . 0.000 BLA HMD3 H . 0.000 BLA HAD1 H . 0.000 BLA HAD2 H . 0.000 BLA HBD1 H . 0.000 BLA HBD2 H . 0.000 BLA H2D H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BLA CHA C1A single BLA CHA C4D double BLA CHA HHA single BLA N_A C1A single BLA N_A C4A single BLA N_A H_A single BLA C1A C2A double BLA C2A C3A single BLA C2A CAA single BLA C3A C4A double BLA C3A CMA single BLA C4A CHB single BLA CMA HMA1 single BLA CMA HMA2 single BLA CMA HMA3 single BLA CAA CBA single BLA CAA HAA1 single BLA CAA HAA2 single BLA CBA CGA single BLA CBA HBA1 single BLA CBA HBA2 single BLA CGA O1A double BLA CGA O2A single BLA O2A H2A single BLA CHB C1B double BLA CHB HHB single BLA N_B C1B single BLA N_B C4B single BLA N_B H_B single BLA C1B C2B single BLA C2B C3B double BLA C2B CMB single BLA C3B C4B single BLA C3B CAB single BLA C4B O_B double BLA CMB HMB1 single BLA CMB HMB2 single BLA CMB HMB3 single BLA CAB CBB double BLA CAB HAB single BLA CBB HBB1 single BLA CBB HBB2 single BLA N_C C1C single BLA N_C C4C single BLA N_C H_C single BLA C1C C2C single BLA C1C O_C double BLA C2C C3C double BLA C2C CMC single BLA C3C C4C single BLA C3C CAC single BLA C4C CHD double BLA CMC HMC1 single BLA CMC HMC2 single BLA CMC HMC3 single BLA CAC CBC double BLA CAC HAC single BLA CBC HBC1 single BLA CBC HBC2 single BLA CHD C1D single BLA CHD HHD single BLA N_D C1D double BLA N_D C4D single BLA C1D C2D single BLA C2D C3D double BLA C2D CMD single BLA C3D C4D single BLA C3D CAD single BLA CMD HMD1 single BLA CMD HMD2 single BLA CMD HMD3 single BLA CAD CBD single BLA CAD HAD1 single BLA CAD HAD2 single BLA CBD CGD single BLA CBD HBD1 single BLA CBD HBD2 single BLA CGD O1D double BLA CGD O2D single BLA O2D H2D single # data_comp_BLG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BLG C1 C . 0.000 BLG C2 C . 0.000 BLG C3 C . 0.000 BLG C4 C . 0.000 BLG C5 C . 0.000 BLG O5 O . 0.000 BLG O1 O . 0.000 BLG N2 N . 0.000 BLG C7 C . 0.000 BLG O7 O . 0.000 BLG C8 C . 0.000 BLG O3 O . 0.000 BLG O4 O . 0.000 BLG S4 S . 0.000 BLG O41 O . 0.000 BLG O42 O . 0.000 BLG O43 O . 0.000 BLG C6 C . 0.000 BLG O6 O . 0.000 BLG CA C . 0.000 BLG CB C . 0.000 BLG CG C . 0.000 BLG CD C . 0.000 BLG N N . 1.000 BLG C9 C . 0.000 BLG O9 O . 0.000 BLG C10 C . 0.000 BLG O10 O . 0.000 BLG N3 N . 0.000 BLG C11 C . 0.000 BLG C12 C . 0.000 BLG S S . 0.000 BLG OS1 O . 0.000 BLG OS2 O . 0.000 BLG OS3 O . 0.000 BLG H1 H . 0.000 BLG H2 H . 0.000 BLG H3 H . 0.000 BLG H4 H . 0.000 BLG H5 H . 0.000 BLG H_N2 H . 0.000 BLG H81 H . 0.000 BLG H82 H . 0.000 BLG H83 H . 0.000 BLG HO3 H . 0.000 BLG HO43 H . 0.000 BLG H61 H . 0.000 BLG H62 H . 0.000 BLG HO6 H . 0.000 BLG HA H . 0.000 BLG HB H . 0.000 BLG HG1 H . 0.000 BLG HG2 H . 0.000 BLG HD H . 0.000 BLG HN1 H . 0.000 BLG HN2 H . 0.000 BLG H91 H . 0.000 BLG H92 H . 0.000 BLG HO9 H . 0.000 BLG HN3 H . 0.000 BLG H111 H . 0.000 BLG H112 H . 0.000 BLG H121 H . 0.000 BLG H122 H . 0.000 BLG HOS3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BLG C1 C2 single BLG C1 O5 single BLG C1 O1 single BLG C1 H1 single BLG C2 C3 single BLG C2 N2 single BLG C2 H2 single BLG C3 C4 single BLG C3 O3 single BLG C3 H3 single BLG C4 C5 single BLG C4 O4 single BLG C4 H4 single BLG C5 O5 single BLG C5 C6 single BLG C5 H5 single BLG O1 CB single BLG N2 C7 single BLG N2 H_N2 single BLG C7 C8 single BLG C7 O7 double BLG C8 H81 single BLG C8 H82 single BLG C8 H83 single BLG O3 HO3 single BLG O4 S4 single BLG S4 O41 double BLG S4 O42 double BLG S4 O43 single BLG O43 HO43 single BLG C6 O6 single BLG C6 H61 single BLG C6 H62 single BLG O6 HO6 single BLG CA CB single BLG CA N single BLG CA C9 single BLG CA HA single BLG CB CG single BLG CB HB single BLG CG CD single BLG CG HG1 single BLG CG HG2 single BLG CD C10 single BLG CD N single BLG CD HD single BLG N HN1 single BLG N HN2 single BLG C9 O9 single BLG C9 H91 single BLG C9 H92 single BLG O9 HO9 single BLG C10 N3 single BLG C10 O10 double BLG N3 C11 single BLG N3 HN3 single BLG C11 C12 single BLG C11 H111 single BLG C11 H112 single BLG C12 S single BLG C12 H121 single BLG C12 H122 single BLG S OS1 double BLG S OS2 double BLG S OS3 single BLG OS3 HOS3 single # data_comp_BLV # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BLV N_A N . 0.000 BLV C1A C . 0.000 BLV C2A C . 0.000 BLV C3A C . 0.000 BLV C4A C . 0.000 BLV CMA C . 0.000 BLV O_A O . 0.000 BLV CAA C . 0.000 BLV CBA C . 0.000 BLV CGA C . 0.000 BLV O1A O . 0.000 BLV O2A O . 0.000 BLV CHB C . 0.000 BLV N_B N . 0.000 BLV C1B C . 0.000 BLV C2B C . 0.000 BLV C3B C . 0.000 BLV C4B C . 0.000 BLV CMB C . 0.000 BLV CAB C . 0.000 BLV CBB C . 0.000 BLV CHC C . 0.000 BLV N_C N . 0.000 BLV C1C C . 0.000 BLV C2C C . 0.000 BLV C3C C . 0.000 BLV C4C C . 0.000 BLV CMC C . 0.000 BLV CAC C . 0.000 BLV CBC C . 0.000 BLV CHD C . 0.000 BLV N_D N . 0.000 BLV C1D C . 0.000 BLV C2D C . 0.000 BLV C3D C . 0.000 BLV C4D C . 0.000 BLV CMD C . 0.000 BLV O_D O . 0.000 BLV CAD C . 0.000 BLV CBD C . 0.000 BLV CGD C . 0.000 BLV O1D O . 0.000 BLV O2D O . 0.000 BLV H_A H . 0.000 BLV HMA1 H . 0.000 BLV HMA2 H . 0.000 BLV HMA3 H . 0.000 BLV HAA1 H . 0.000 BLV HAA2 H . 0.000 BLV HBA1 H . 0.000 BLV HBA2 H . 0.000 BLV H2A H . 0.000 BLV HHB H . 0.000 BLV H_B H . 0.000 BLV HMB1 H . 0.000 BLV HMB2 H . 0.000 BLV HMB3 H . 0.000 BLV HAB H . 0.000 BLV HBB1 H . 0.000 BLV HBB2 H . 0.000 BLV HHC H . 0.000 BLV H_C H . 0.000 BLV HMC1 H . 0.000 BLV HMC2 H . 0.000 BLV HMC3 H . 0.000 BLV HAC H . 0.000 BLV HBC1 H . 0.000 BLV HBC2 H . 0.000 BLV HHD H . 0.000 BLV HMD1 H . 0.000 BLV HMD2 H . 0.000 BLV HMD3 H . 0.000 BLV HAD1 H . 0.000 BLV HAD2 H . 0.000 BLV HBD1 H . 0.000 BLV HBD2 H . 0.000 BLV H2D H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BLV N_A C1A single BLV N_A C4A single BLV N_A H_A single BLV C1A C2A single BLV C1A O_A double BLV C2A C3A double BLV C2A CAA single BLV C3A C4A single BLV C3A CMA single BLV C4A CHB double BLV CMA HMA1 single BLV CMA HMA2 single BLV CMA HMA3 single BLV CAA CBA single BLV CAA HAA1 single BLV CAA HAA2 single BLV CBA CGA single BLV CBA HBA1 single BLV CBA HBA2 single BLV CGA O1A double BLV CGA O2A single BLV O2A H2A single BLV CHB C1B single BLV CHB HHB single BLV N_B C1B single BLV N_B C4B single BLV N_B H_B single BLV C1B C2B double BLV C2B C3B single BLV C2B CMB single BLV C3B C4B double BLV C3B CAB single BLV C4B CHC single BLV CMB HMB1 single BLV CMB HMB2 single BLV CMB HMB3 single BLV CAB CBB double BLV CAB HAB single BLV CBB HBB1 single BLV CBB HBB2 single BLV CHC C1C double BLV CHC HHC single BLV N_C C1C single BLV N_C C4C single BLV N_C H_C single BLV C1C C2C single BLV C2C C3C double BLV C2C CMC single BLV C3C C4C single BLV C3C CAC single BLV C4C CHD double BLV CMC HMC1 single BLV CMC HMC2 single BLV CMC HMC3 single BLV CAC CBC double BLV CAC HAC single BLV CBC HBC1 single BLV CBC HBC2 single BLV CHD C1D single BLV CHD HHD single BLV N_D C1D double BLV N_D C4D single BLV C1D C2D single BLV C2D C3D double BLV C2D CMD single BLV C3D C4D single BLV C3D CAD single BLV C4D O_D double BLV CMD HMD1 single BLV CMD HMD2 single BLV CMD HMD3 single BLV CAD CBD single BLV CAD HAD1 single BLV CAD HAD2 single BLV CBD CGD single BLV CBD HBD1 single BLV CBD HBD2 single BLV CGD O1D double BLV CGD O2D single BLV O2D H2D single # data_comp_BM2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BM2 C1 C . 0.000 BM2 C2 C . 0.000 BM2 C3 C . 0.000 BM2 C4 C . 0.000 BM2 C5 C . 0.000 BM2 C6 C . 0.000 BM2 C7 C . 0.000 BM2 C8 C . 0.000 BM2 C9 C . 0.000 BM2 C10 C . 0.000 BM2 S11 S . 0.000 BM2 O12 O . 0.000 BM2 O13 O . 0.000 BM2 N14 N . 0.000 BM2 C15 C . 0.000 BM2 C16 C . 0.000 BM2 O17 O . 0.000 BM2 C18 C . 0.000 BM2 O19 O . 0.000 BM2 N20 N . 0.000 BM2 C21 C . 0.000 BM2 C22 C . 0.000 BM2 C23 C . 0.000 BM2 C24 C . 0.000 BM2 C25 C . 0.000 BM2 N26 N . 0.000 BM2 C27 C . 0.000 BM2 O28 O . 0.000 BM2 C29 C . 0.000 BM2 C30 C . 0.000 BM2 C31 C . 0.000 BM2 N32 N . 0.000 BM2 C33 C . 0.000 BM2 N34 N . 0.000 BM2 N35 N . 0.000 BM2 H2 H . 0.000 BM2 H3 H . 0.000 BM2 H4 H . 0.000 BM2 H5 H . 0.000 BM2 H6 H . 0.000 BM2 H7 H . 0.000 BM2 H8 H . 0.000 BM2 HN4 H . 0.000 BM2 H15 H . 0.000 BM2 H161 H . 0.000 BM2 H162 H . 0.000 BM2 HO7 H . 0.000 BM2 H211 H . 0.000 BM2 H212 H . 0.000 BM2 H221 H . 0.000 BM2 H222 H . 0.000 BM2 H231 H . 0.000 BM2 H232 H . 0.000 BM2 H24 H . 0.000 BM2 H251 H . 0.000 BM2 H252 H . 0.000 BM2 HN6 H . 0.000 BM2 H291 H . 0.000 BM2 H292 H . 0.000 BM2 H301 H . 0.000 BM2 H302 H . 0.000 BM2 H311 H . 0.000 BM2 H312 H . 0.000 BM2 HN2 H . 0.000 BM2 HN41 H . 0.000 BM2 HN42 H . 0.000 BM2 HN5 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BM2 C1 C2 double BM2 C1 C8 single BM2 C1 S11 single BM2 C2 C9 single BM2 C2 H2 single BM2 C3 C4 double BM2 C3 C9 single BM2 C3 H3 single BM2 C4 C5 single BM2 C4 H4 single BM2 C5 C6 double BM2 C5 H5 single BM2 C6 C10 single BM2 C6 H6 single BM2 C7 C8 double BM2 C7 C10 single BM2 C7 H7 single BM2 C8 H8 single BM2 C9 C10 double BM2 S11 O12 double BM2 S11 O13 double BM2 S11 N14 single BM2 N14 C15 single BM2 N14 HN4 single BM2 C15 C16 single BM2 C15 C18 single BM2 C15 H15 single BM2 C16 O17 single BM2 C16 H161 single BM2 C16 H162 single BM2 O17 HO7 single BM2 C18 O19 double BM2 C18 N20 single BM2 N20 C21 single BM2 N20 C24 single BM2 C21 C22 single BM2 C21 H211 single BM2 C21 H212 single BM2 C22 C23 single BM2 C22 H221 single BM2 C22 H222 single BM2 C23 C24 single BM2 C23 H231 single BM2 C23 H232 single BM2 C24 C25 single BM2 C24 H24 single BM2 C25 N26 single BM2 C25 H251 single BM2 C25 H252 single BM2 N26 C27 single BM2 N26 HN6 single BM2 C27 O28 double BM2 C27 C29 single BM2 C29 C30 single BM2 C29 H291 single BM2 C29 H292 single BM2 C30 C31 single BM2 C30 H301 single BM2 C30 H302 single BM2 C31 N32 single BM2 C31 H311 single BM2 C31 H312 single BM2 N32 C33 single BM2 N32 HN2 single BM2 C33 N34 single BM2 C33 N35 double BM2 N34 HN41 single BM2 N34 HN42 single BM2 N35 HN5 single # data_comp_BM9 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BM9 C1 C . 0.000 BM9 C2 C . 0.000 BM9 C3 C . 0.000 BM9 C4 C . 0.000 BM9 C5 C . 0.000 BM9 C6 C . 0.000 BM9 C7 C . 0.000 BM9 C8 C . 0.000 BM9 C9 C . 0.000 BM9 C10 C . 0.000 BM9 S11 S . 0.000 BM9 O12 O . 0.000 BM9 O13 O . 0.000 BM9 N14 N . 0.000 BM9 C15 C . 0.000 BM9 C16 C . 0.000 BM9 O17 O . 0.000 BM9 C18 C . 0.000 BM9 O19 O . 0.000 BM9 N20 N . 0.000 BM9 C21 C . 0.000 BM9 C22 C . 0.000 BM9 C23 C . 0.000 BM9 C24 C . 0.000 BM9 C25 C . 0.000 BM9 N26 N . 0.000 BM9 C27 C . 0.000 BM9 O28 O . 0.000 BM9 C29 C . 0.000 BM9 C30 C . 0.000 BM9 N31 N . 0.000 BM9 C32 C . 0.000 BM9 C33 C . 0.000 BM9 C34 C . 0.000 BM9 C35 C . 0.000 BM9 N37 N . 0.000 BM9 N36 N . 0.000 BM9 H2 H . 0.000 BM9 H3 H . 0.000 BM9 H4 H . 0.000 BM9 H5 H . 0.000 BM9 H6 H . 0.000 BM9 H7 H . 0.000 BM9 H8 H . 0.000 BM9 HN4 H . 0.000 BM9 H15 H . 0.000 BM9 H161 H . 0.000 BM9 H162 H . 0.000 BM9 HO7 H . 0.000 BM9 H211 H . 0.000 BM9 H212 H . 0.000 BM9 H221 H . 0.000 BM9 H222 H . 0.000 BM9 H231 H . 0.000 BM9 H232 H . 0.000 BM9 H24 H . 0.000 BM9 H251 H . 0.000 BM9 H252 H . 0.000 BM9 HN6 H . 0.000 BM9 H29 H . 0.000 BM9 H301 H . 0.000 BM9 H302 H . 0.000 BM9 H321 H . 0.000 BM9 H322 H . 0.000 BM9 H331 H . 0.000 BM9 H332 H . 0.000 BM9 H341 H . 0.000 BM9 H342 H . 0.000 BM9 HN61 H . 0.000 BM9 HN62 H . 0.000 BM9 HN7 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BM9 C1 C2 double BM9 C1 C8 single BM9 C1 S11 single BM9 C2 C9 single BM9 C2 H2 single BM9 C3 C4 double BM9 C3 C9 single BM9 C3 H3 single BM9 C4 C5 single BM9 C4 H4 single BM9 C5 C6 double BM9 C5 H5 single BM9 C6 C10 single BM9 C6 H6 single BM9 C7 C8 double BM9 C7 C10 single BM9 C7 H7 single BM9 C8 H8 single BM9 C9 C10 double BM9 S11 O12 double BM9 S11 O13 double BM9 S11 N14 single BM9 N14 C15 single BM9 N14 HN4 single BM9 C15 C16 single BM9 C15 C18 single BM9 C15 H15 single BM9 C16 O17 single BM9 C16 H161 single BM9 C16 H162 single BM9 O17 HO7 single BM9 C18 O19 double BM9 C18 N20 single BM9 N20 C21 single BM9 N20 C24 single BM9 C21 C22 single BM9 C21 H211 single BM9 C21 H212 single BM9 C22 C23 single BM9 C22 H221 single BM9 C22 H222 single BM9 C23 C24 single BM9 C23 H231 single BM9 C23 H232 single BM9 C24 C25 single BM9 C24 H24 single BM9 C25 N26 single BM9 C25 H251 single BM9 C25 H252 single BM9 N26 C27 single BM9 N26 HN6 single BM9 C27 O28 double BM9 C27 C29 single BM9 C29 C30 single BM9 C29 C34 single BM9 C29 H29 single BM9 C30 N31 single BM9 C30 H301 single BM9 C30 H302 single BM9 N31 C32 single BM9 N31 C35 single BM9 C32 C33 single BM9 C32 H321 single BM9 C32 H322 single BM9 C33 C34 single BM9 C33 H331 single BM9 C33 H332 single BM9 C34 H341 single BM9 C34 H342 single BM9 C35 N37 double BM9 C35 N36 single BM9 N37 HN7 single BM9 N36 HN61 single BM9 N36 HN62 single # data_comp_BMA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BMA C1 C . 0.000 BMA C2 C . 0.000 BMA C3 C . 0.000 BMA C4 C . 0.000 BMA C5 C . 0.000 BMA C6 C . 0.000 BMA O1 O . 0.000 BMA O2 O . 0.000 BMA O3 O . 0.000 BMA O4 O . 0.000 BMA O5 O . 0.000 BMA O6 O . 0.000 BMA H1 H . 0.000 BMA H2 H . 0.000 BMA H3 H . 0.000 BMA H4 H . 0.000 BMA H5 H . 0.000 BMA H61 H . 0.000 BMA H62 H . 0.000 BMA HO1 H . 0.000 BMA HO2 H . 0.000 BMA HO3 H . 0.000 BMA HO4 H . 0.000 BMA HO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BMA C1 C2 single BMA C1 O1 single BMA C1 O5 single BMA C1 H1 single BMA C2 C3 single BMA C2 O2 single BMA C2 H2 single BMA C3 C4 single BMA C3 O3 single BMA C3 H3 single BMA C4 C5 single BMA C4 O4 single BMA C4 H4 single BMA C5 C6 single BMA C5 O5 single BMA C5 H5 single BMA C6 O6 single BMA C6 H61 single BMA C6 H62 single BMA O1 HO1 single BMA O2 HO2 single BMA O3 HO3 single BMA O4 HO4 single BMA O6 HO6 single # data_comp_BMD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BMD C3 C . 0.000 BMD C2 C . 0.000 BMD C1 C . 0.000 BMD CA C . 0.000 BMD OA O . 0.000 BMD NA N . 0.000 BMD HN1 H . 0.000 BMD HN2 H . 0.000 BMD H33 H . 0.000 BMD H32 H . 0.000 BMD H31 H . 0.000 BMD H22 H . 0.000 BMD H21 H . 0.000 BMD H12 H . 0.000 BMD H11 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BMD C3 C2 single BMD C3 H33 single BMD C3 H32 single BMD C3 H31 single BMD C2 C1 single BMD C2 H22 single BMD C2 H21 single BMD C1 CA single BMD C1 H12 single BMD C1 H11 single BMD CA OA double BMD CA NA single BMD NA HN1 single BMD NA HN2 single # data_comp_BNA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BNA OXT O . 0.000 BNA C C . 0.000 BNA O O . 0.000 BNA CA C . 0.000 BNA CB1 C . 0.000 BNA C1A C . 0.000 BNA C2A C . 0.000 BNA C3A C . 0.000 BNA C4A C . 0.000 BNA AC4A C . 0.000 BNA C5A C . 0.000 BNA C6A C . 0.000 BNA C7A C . 0.000 BNA C8A C . 0.000 BNA AC8A C . 0.000 BNA CB2 C . 0.000 BNA C1B C . 0.000 BNA C2B C . 0.000 BNA C3B C . 0.000 BNA C4B C . 0.000 BNA AC4B C . 0.000 BNA C5B C . 0.000 BNA C6B C . 0.000 BNA C7B C . 0.000 BNA C8B C . 0.000 BNA AC8B C . 0.000 BNA HXT H . 0.000 BNA HA H . 0.000 BNA HB11 H . 0.000 BNA HB12 H . 0.000 BNA H2A H . 0.000 BNA H3A H . 0.000 BNA H4A H . 0.000 BNA H5A H . 0.000 BNA H6A H . 0.000 BNA H7A H . 0.000 BNA H8A H . 0.000 BNA HB21 H . 0.000 BNA HB22 H . 0.000 BNA H2B H . 0.000 BNA H3B H . 0.000 BNA H4B H . 0.000 BNA H5B H . 0.000 BNA H6B H . 0.000 BNA H7B H . 0.000 BNA H8B H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BNA OXT C single BNA OXT HXT single BNA C O double BNA C CA single BNA CA CB1 single BNA CA CB2 single BNA CA HA single BNA CB1 C1A single BNA CB1 HB11 single BNA CB1 HB12 single BNA C1A C2A double BNA C1A AC8A single BNA C2A C3A single BNA C2A H2A single BNA C3A C4A double BNA C3A H3A single BNA C4A AC4A single BNA C4A H4A single BNA AC4A C5A double BNA AC4A AC8A single BNA C5A C6A single BNA C5A H5A single BNA C6A C7A double BNA C6A H6A single BNA C7A C8A single BNA C7A H7A single BNA C8A AC8A double BNA C8A H8A single BNA CB2 C1B single BNA CB2 HB21 single BNA CB2 HB22 single BNA C1B C2B double BNA C1B AC8B single BNA C2B C3B single BNA C2B H2B single BNA C3B C4B double BNA C3B H3B single BNA C4B AC4B single BNA C4B H4B single BNA AC4B C5B double BNA AC4B AC8B single BNA C5B C6B single BNA C5B H5B single BNA C6B C7B double BNA C6B H6B single BNA C7B C8B single BNA C7B H7B single BNA C8B AC8B double BNA C8B H8B single # data_comp_BNG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BNG C1 C . 0.000 BNG C2 C . 0.000 BNG C3 C . 0.000 BNG C4 C . 0.000 BNG C5 C . 0.000 BNG C6 C . 0.000 BNG 'C1'' C . 0.000 BNG 'C2'' C . 0.000 BNG 'C3'' C . 0.000 BNG 'C4'' C . 0.000 BNG 'C5'' C . 0.000 BNG 'C6'' C . 0.000 BNG 'C7'' C . 0.000 BNG 'C8'' C . 0.000 BNG 'C9'' C . 0.000 BNG O1 O . 0.000 BNG O2 O . 0.000 BNG O3 O . 0.000 BNG O4 O . 0.000 BNG O5 O . 0.000 BNG O6 O . 0.000 BNG H1 H . 0.000 BNG H2 H . 0.000 BNG H3 H . 0.000 BNG H4 H . 0.000 BNG H5 H . 0.000 BNG H61 H . 0.000 BNG H62 H . 0.000 BNG HO2 H . 0.000 BNG HO3 H . 0.000 BNG HO4 H . 0.000 BNG HO6 H . 0.000 BNG 'H1'1' H . 0.000 BNG 'H1'2' H . 0.000 BNG 'H2'1' H . 0.000 BNG 'H2'2' H . 0.000 BNG 'H3'1' H . 0.000 BNG 'H3'2' H . 0.000 BNG 'H4'1' H . 0.000 BNG 'H4'2' H . 0.000 BNG 'H5'1' H . 0.000 BNG 'H5'2' H . 0.000 BNG 'H6'1' H . 0.000 BNG 'H6'2' H . 0.000 BNG 'H7'1' H . 0.000 BNG 'H7'2' H . 0.000 BNG 'H8'1' H . 0.000 BNG 'H8'2' H . 0.000 BNG 'H9'1' H . 0.000 BNG 'H9'2' H . 0.000 BNG 'H9'3' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BNG C1 C2 single BNG C1 O5 single BNG C1 O1 single BNG C1 H1 single BNG C2 C3 single BNG C2 O2 single BNG C2 H2 single BNG C3 C4 single BNG C3 O3 single BNG C3 H3 single BNG C4 C5 single BNG C4 O4 single BNG C4 H4 single BNG C5 C6 single BNG C5 O5 single BNG C5 H5 single BNG C6 O6 single BNG C6 H61 single BNG C6 H62 single BNG 'C1'' O1 single BNG 'C1'' 'C2'' single BNG 'C1'' 'H1'1' single BNG 'C1'' 'H1'2' single BNG 'C2'' 'C3'' single BNG 'C2'' 'H2'1' single BNG 'C2'' 'H2'2' single BNG 'C3'' 'C4'' single BNG 'C3'' 'H3'1' single BNG 'C3'' 'H3'2' single BNG 'C4'' 'C5'' single BNG 'C4'' 'H4'1' single BNG 'C4'' 'H4'2' single BNG 'C5'' 'C6'' single BNG 'C5'' 'H5'1' single BNG 'C5'' 'H5'2' single BNG 'C6'' 'C7'' single BNG 'C6'' 'H6'1' single BNG 'C6'' 'H6'2' single BNG 'C7'' 'C8'' single BNG 'C7'' 'H7'1' single BNG 'C7'' 'H7'2' single BNG 'C8'' 'C9'' single BNG 'C8'' 'H8'1' single BNG 'C8'' 'H8'2' single BNG 'C9'' 'H9'1' single BNG 'C9'' 'H9'2' single BNG 'C9'' 'H9'3' single BNG O2 HO2 single BNG O3 HO3 single BNG O4 HO4 single BNG O6 HO6 single # data_comp_BNN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BNN N N . 0.000 BNN CA C . 0.000 BNN C C . 0.000 BNN O O . 0.000 BNN O1 O . 0.000 BNN CH C . 0.000 BNN C11 C . 0.000 BNN N16 N . 0.000 BNN N17 N . 0.000 BNN C1 C . 0.000 BNN C2 C . 0.000 BNN C3 C . 0.000 BNN C4 C . 0.000 BNN C5 C . 0.000 BNN C6 C . 0.000 BNN C7 C . 0.000 BNN C15 C . 0.000 BNN OXT O . 0.000 BNN H H . 0.000 BNN HA H . 0.000 BNN HH11 H . 0.000 BNN HH12 H . 0.000 BNN HH13 H . 0.000 BNN H161 H . 0.000 BNN H162 H . 0.000 BNN H17 H . 0.000 BNN H2 H . 0.000 BNN H3 H . 0.000 BNN H5 H . 0.000 BNN H6 H . 0.000 BNN H71 H . 0.000 BNN H72 H . 0.000 BNN HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BNN N CA single BNN N C11 single BNN N H single BNN CA C single BNN CA C7 single BNN CA HA single BNN C O double BNN C OXT single BNN O1 C11 double BNN CH C11 single BNN CH HH11 single BNN CH HH12 single BNN CH HH13 single BNN N16 C15 single BNN N16 H161 single BNN N16 H162 single BNN N17 C15 double BNN N17 H17 single BNN C1 C2 double BNN C1 C6 single BNN C1 C7 single BNN C2 C3 single BNN C2 H2 single BNN C3 C4 double BNN C3 H3 single BNN C4 C5 single BNN C4 C15 single BNN C5 C6 double BNN C5 H5 single BNN C6 H6 single BNN C7 H71 single BNN C7 H72 single BNN OXT HXT single # data_comp_BNO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BNO N N . 0.000 BNO CA C . 0.000 BNO CB C . 0.000 BNO CG C . 0.000 BNO CD C . 0.000 BNO CE C . 0.000 BNO B B . 0.000 BNO O1 O . 0.000 BNO O2 O . 0.000 BNO HN1 H . 0.000 BNO HN2 H . 0.000 BNO HA H . 0.000 BNO HB1 H . 0.000 BNO HB2 H . 0.000 BNO HG1 H . 0.000 BNO HG2 H . 0.000 BNO HD1 H . 0.000 BNO HD2 H . 0.000 BNO HE1 H . 0.000 BNO HE2 H . 0.000 BNO HE3 H . 0.000 BNO HO1 H . 0.000 BNO HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BNO N CA single BNO N HN1 single BNO N HN2 single BNO CA CB single BNO CA B single BNO CA HA single BNO CB CG single BNO CB HB1 single BNO CB HB2 single BNO CG CD single BNO CG HG1 single BNO CG HG2 single BNO CD CE single BNO CD HD1 single BNO CD HD2 single BNO CE HE1 single BNO CE HE2 single BNO CE HE3 single BNO B O1 single BNO B O2 single BNO O1 HO1 single BNO O2 HO2 single # data_comp_BNS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BNS C1 C . 0.000 BNS C2 C . 0.000 BNS C3 C . 0.000 BNS C4 C . 0.000 BNS S1 S . 0.000 BNS O1 O . 0.000 BNS O2 O . 0.000 BNS C5 C . 0.000 BNS C6 C . 0.000 BNS H1 H . 0.000 BNS H2 H . 0.000 BNS H3 H . 0.000 BNS H5 H . 0.000 BNS H6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BNS C1 C2 double BNS C1 C6 single BNS C1 H1 single BNS C2 C3 single BNS C2 H2 single BNS C3 C4 double BNS C3 H3 single BNS C4 C5 single BNS C4 S1 single BNS S1 O1 double BNS S1 O2 single BNS C5 C6 double BNS C5 H5 single BNS C6 H6 single # data_comp_BO3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BO3 B B . 0.000 BO3 O1 O . 0.000 BO3 O2 O . 0.000 BO3 O3 O . 0.000 BO3 HO1 H . 0.000 BO3 HO2 H . 0.000 BO3 HO3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BO3 B O1 single BO3 B O2 single BO3 B O3 single BO3 O1 HO1 single BO3 O2 HO2 single BO3 O3 HO3 single # data_comp_BO4 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BO4 B B . -1.000 BO4 O1 O . 0.000 BO4 O2 O . 0.000 BO4 O3 O . 0.000 BO4 O4 O . 0.000 BO4 HO1 H . 0.000 BO4 HO2 H . 0.000 BO4 HO3 H . 0.000 BO4 HO4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BO4 B O1 single BO4 B O2 single BO4 B O3 single BO4 B O4 single BO4 O1 HO1 single BO4 O2 HO2 single BO4 O3 HO3 single BO4 O4 HO4 single # data_comp_BOG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BOG C1 C . 0.000 BOG O1 O . 0.000 BOG C2 C . 0.000 BOG O2 O . 0.000 BOG C3 C . 0.000 BOG O3 O . 0.000 BOG C4 C . 0.000 BOG O4 O . 0.000 BOG C5 C . 0.000 BOG O5 O . 0.000 BOG C6 C . 0.000 BOG O6 O . 0.000 BOG 'C1'' C . 0.000 BOG 'C2'' C . 0.000 BOG 'C3'' C . 0.000 BOG 'C4'' C . 0.000 BOG 'C5'' C . 0.000 BOG 'C6'' C . 0.000 BOG 'C7'' C . 0.000 BOG 'C8'' C . 0.000 BOG H1 H . 0.000 BOG H2 H . 0.000 BOG HO2 H . 0.000 BOG H3 H . 0.000 BOG HO3 H . 0.000 BOG H4 H . 0.000 BOG HO4 H . 0.000 BOG H5 H . 0.000 BOG H61 H . 0.000 BOG H62 H . 0.000 BOG HO6 H . 0.000 BOG 'H1'1' H . 0.000 BOG 'H1'2' H . 0.000 BOG 'H2'1' H . 0.000 BOG 'H2'2' H . 0.000 BOG 'H3'1' H . 0.000 BOG 'H3'2' H . 0.000 BOG 'H4'1' H . 0.000 BOG 'H4'2' H . 0.000 BOG 'H5'1' H . 0.000 BOG 'H5'2' H . 0.000 BOG 'H6'1' H . 0.000 BOG 'H6'2' H . 0.000 BOG 'H7'1' H . 0.000 BOG 'H7'2' H . 0.000 BOG 'H8'1' H . 0.000 BOG 'H8'2' H . 0.000 BOG 'H8'3' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BOG C1 C2 single BOG C1 O5 single BOG C1 O1 single BOG C1 H1 single BOG O1 'C1'' single BOG C2 C3 single BOG C2 O2 single BOG C2 H2 single BOG O2 HO2 single BOG C3 C4 single BOG C3 O3 single BOG C3 H3 single BOG O3 HO3 single BOG C4 C5 single BOG C4 O4 single BOG C4 H4 single BOG O4 HO4 single BOG C5 C6 single BOG C5 O5 single BOG C5 H5 single BOG C6 O6 single BOG C6 H61 single BOG C6 H62 single BOG O6 HO6 single BOG 'C1'' 'C2'' single BOG 'C1'' 'H1'1' single BOG 'C1'' 'H1'2' single BOG 'C2'' 'C3'' single BOG 'C2'' 'H2'1' single BOG 'C2'' 'H2'2' single BOG 'C3'' 'C4'' single BOG 'C3'' 'H3'1' single BOG 'C3'' 'H3'2' single BOG 'C4'' 'C5'' single BOG 'C4'' 'H4'1' single BOG 'C4'' 'H4'2' single BOG 'C5'' 'C6'' single BOG 'C5'' 'H5'1' single BOG 'C5'' 'H5'2' single BOG 'C6'' 'C7'' single BOG 'C6'' 'H6'1' single BOG 'C6'' 'H6'2' single BOG 'C7'' 'C8'' single BOG 'C7'' 'H7'1' single BOG 'C7'' 'H7'2' single BOG 'C8'' 'H8'1' single BOG 'C8'' 'H8'2' single BOG 'C8'' 'H8'3' single # data_comp_BOT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BOT C8 C . 0.000 BOT N1 N . 0.000 BOT C9 C . 0.000 BOT S1 S . 0.000 BOT C10 C . 0.000 BOT C11 C . 0.000 BOT C12 C . 0.000 BOT C13 C . 0.000 BOT C14 C . 0.000 BOT H8 H . 0.000 BOT H11 H . 0.000 BOT H12 H . 0.000 BOT H13 H . 0.000 BOT H14 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BOT C8 N1 double BOT C8 S1 single BOT C8 H8 single BOT N1 C9 single BOT C9 C10 double BOT C9 C14 single BOT S1 C10 single BOT C10 C11 single BOT C11 C12 double BOT C11 H11 single BOT C12 C13 single BOT C12 H12 single BOT C13 C14 double BOT C13 H13 single BOT C14 H14 single # data_comp_BOZ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BOZ C1 C . 0.000 BOZ C2 C . 0.000 BOZ C3 C . 0.000 BOZ C4 C . 0.000 BOZ C5 C . 0.000 BOZ C6 C . 0.000 BOZ C7 C . 0.000 BOZ N1 N . 0.000 BOZ N2 N . 0.000 BOZ N3 N . 0.000 BOZ N4 N . 0.000 BOZ C8 C . 0.000 BOZ 'C1'' C . 0.000 BOZ 'C2'' C . 0.000 BOZ 'C3'' C . 0.000 BOZ 'C4'' C . 0.000 BOZ 'C5'' C . 0.000 BOZ 'C6'' C . 0.000 BOZ 'C7'' C . 0.000 BOZ 'N1'' N . 0.000 BOZ 'N2'' N . 0.000 BOZ 'N3'' N . 0.000 BOZ 'N4'' N . 0.000 BOZ 'C8'' C . 0.000 BOZ C9 C . 0.000 BOZ O9 O . 0.000 BOZ ZN ZN . 0.000 BOZ HN11 H . 0.000 BOZ HN12 H . 0.000 BOZ HN21 H . 0.000 BOZ HN22 H . 0.000 BOZ HN4 H . 0.000 BOZ 'H1'1' H . 0.000 BOZ 'H1'2' H . 0.000 BOZ 'H2'1' H . 0.000 BOZ 'H2'2' H . 0.000 BOZ 'HN4'' H . 0.000 BOZ H2 H . 0.000 BOZ H3 H . 0.000 BOZ H6 H . 0.000 BOZ H7 H . 0.000 BOZ 'H2'' H . 0.000 BOZ 'H3'' H . 0.000 BOZ 'H6'' H . 0.000 BOZ 'H7'' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BOZ C1 C2 single BOZ C1 C6 double BOZ C1 C7 single BOZ C2 C3 double BOZ C2 H2 single BOZ C3 C4 single BOZ C3 H3 single BOZ C4 C5 double BOZ C4 N3 single BOZ C5 C6 single BOZ C5 N4 single BOZ C6 H6 single BOZ C7 N1 single BOZ C7 N2 single BOZ C7 H7 single BOZ N1 HN11 single BOZ N1 HN12 single BOZ N2 HN21 single BOZ N2 HN22 single BOZ N3 C8 double BOZ N4 HN4 single BOZ N4 C8 single BOZ C8 C9 single BOZ 'C1'' 'C2'' single BOZ 'C1'' 'C6'' double BOZ 'C1'' 'C7'' single BOZ 'C2'' 'C3'' double BOZ 'C2'' 'H2'' single BOZ 'C3'' 'C4'' single BOZ 'C3'' 'H3'' single BOZ 'C4'' 'C5'' double BOZ 'C4'' 'N3'' single BOZ 'C5'' 'C6'' single BOZ 'C5'' 'N4'' single BOZ 'C6'' 'H6'' single BOZ 'C7'' 'N1'' single BOZ 'C7'' 'N2'' single BOZ 'C7'' 'H7'' single BOZ 'N1'' 'H1'1' single BOZ 'N1'' 'H1'2' single BOZ 'N2'' 'H2'1' single BOZ 'N2'' 'H2'2' single BOZ 'N3'' 'C8'' double BOZ 'N3'' ZN single BOZ 'N4'' 'HN4'' single BOZ 'N4'' 'C8'' single BOZ 'C8'' C9 single BOZ C9 O9 double # data_comp_BP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BP C10 C . 0.000 BP C9 C . 0.000 BP C8 C . 0.000 BP C7 C . 0.000 BP C6A C . 0.000 BP C6 C . 0.000 BP C5A C . 0.000 BP C5 C . 0.000 BP C4 C . 0.000 BP C3A C . 0.000 BP C3 C . 0.000 BP C2 C . 0.000 BP C1 C . 0.000 BP C2A C . 0.000 BP C2B C . 0.000 BP C2C C . 0.000 BP C12 C . 0.000 BP C11 C . 0.000 BP C1B C . 0.000 BP C1A C . 0.000 BP O9 O . 0.000 BP O8 O . 0.000 BP O7 O . 0.000 BP H101 H . 0.000 BP H102 H . 0.000 BP H9 H . 0.000 BP H8 H . 0.000 BP H7 H . 0.000 BP H6 H . 0.000 BP H5 H . 0.000 BP H4 H . 0.000 BP H3 H . 0.000 BP H2 H . 0.000 BP H1 H . 0.000 BP H12 H . 0.000 BP H11 H . 0.000 BP HO9 H . 0.000 BP HO8 H . 0.000 BP HO7 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BP C10 C9 single BP C10 C1A single BP C10 H101 single BP C10 H102 single BP C9 C8 single BP C9 H9 single BP C9 O9 single BP C8 C7 single BP C8 H8 single BP C8 O8 single BP C7 C6A single BP C7 H7 single BP C7 O7 single BP C6A C6 double BP C6A C1A single BP C6 C5A single BP C6 H6 single BP C5A C5 double BP C5A C2C single BP C5 C4 single BP C5 H5 single BP C4 C3A double BP C4 H4 single BP C3A C3 single BP C3A C2B single BP C3 C2 double BP C3 H3 single BP C2 C1 single BP C2 H2 single BP C1 C2A double BP C1 H1 single BP C2A C2B single BP C2A C12 single BP C2B C2C double BP C2C C1B single BP C12 C11 double BP C12 H12 single BP C11 C1B single BP C11 H11 single BP C1B C1A double BP O9 HO9 single BP O8 HO8 single BP O7 HO7 single # data_comp_BPB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BPB CHA C . 0.000 BPB CHB C . 0.000 BPB CHC C . 0.000 BPB CHD C . 0.000 BPB N_A N . 0.000 BPB C1A C . 0.000 BPB C2A C . 0.000 BPB C3A C . 0.000 BPB C4A C . 0.000 BPB CMA C . 0.000 BPB CAA C . 0.000 BPB CBA C . 0.000 BPB CGA C . 0.000 BPB O1A O . 0.000 BPB O2A O . 0.000 BPB N_B N . 0.000 BPB C1B C . 0.000 BPB C2B C . 0.000 BPB C3B C . 0.000 BPB C4B C . 0.000 BPB CMB C . 0.000 BPB CAB C . 0.000 BPB OBB O . 0.000 BPB CBB C . 0.000 BPB N_C N . 0.000 BPB C1C C . 0.000 BPB C2C C . 0.000 BPB C3C C . 0.000 BPB C4C C . 0.000 BPB CMC C . 0.000 BPB CAC C . 0.000 BPB CBC C . 0.000 BPB N_D N . 0.000 BPB C1D C . 0.000 BPB C2D C . 0.000 BPB C3D C . 0.000 BPB C4D C . 0.000 BPB CMD C . 0.000 BPB CAD C . 0.000 BPB OBD O . 0.000 BPB CBD C . 0.000 BPB CGD C . 0.000 BPB O1D O . 0.000 BPB O2D O . 0.000 BPB CED C . 0.000 BPB C1 C . 0.000 BPB C2 C . 0.000 BPB C3 C . 0.000 BPB C4 C . 0.000 BPB C5 C . 0.000 BPB C6 C . 0.000 BPB C7 C . 0.000 BPB C8 C . 0.000 BPB C9 C . 0.000 BPB C10 C . 0.000 BPB C11 C . 0.000 BPB C12 C . 0.000 BPB C13 C . 0.000 BPB C14 C . 0.000 BPB C15 C . 0.000 BPB C16 C . 0.000 BPB C17 C . 0.000 BPB C18 C . 0.000 BPB C19 C . 0.000 BPB C20 C . 0.000 BPB HNB H . 0.000 BPB HND H . 0.000 BPB HHB H . 0.000 BPB HHC H . 0.000 BPB HHD H . 0.000 BPB H2A H . 0.000 BPB H3A H . 0.000 BPB HMA1 H . 0.000 BPB HMA2 H . 0.000 BPB HMA3 H . 0.000 BPB HAA1 H . 0.000 BPB HAA2 H . 0.000 BPB HBA1 H . 0.000 BPB HBA2 H . 0.000 BPB HMB1 H . 0.000 BPB HMB2 H . 0.000 BPB HMB3 H . 0.000 BPB HBB1 H . 0.000 BPB HBB2 H . 0.000 BPB HBB3 H . 0.000 BPB H2C H . 0.000 BPB H3C H . 0.000 BPB HMC1 H . 0.000 BPB HMC2 H . 0.000 BPB HMC3 H . 0.000 BPB HAC1 H . 0.000 BPB HAC2 H . 0.000 BPB HBC1 H . 0.000 BPB HBC2 H . 0.000 BPB HBC3 H . 0.000 BPB HMD1 H . 0.000 BPB HMD2 H . 0.000 BPB HMD3 H . 0.000 BPB HBD H . 0.000 BPB HED1 H . 0.000 BPB HED2 H . 0.000 BPB HED3 H . 0.000 BPB H11 H . 0.000 BPB H12 H . 0.000 BPB H2 H . 0.000 BPB H41 H . 0.000 BPB H42 H . 0.000 BPB H43 H . 0.000 BPB H51 H . 0.000 BPB H52 H . 0.000 BPB H61 H . 0.000 BPB H62 H . 0.000 BPB H71 H . 0.000 BPB H72 H . 0.000 BPB H8 H . 0.000 BPB H91 H . 0.000 BPB H92 H . 0.000 BPB H93 H . 0.000 BPB H101 H . 0.000 BPB H102 H . 0.000 BPB H111 H . 0.000 BPB H112 H . 0.000 BPB H121 H . 0.000 BPB H122 H . 0.000 BPB H13 H . 0.000 BPB H141 H . 0.000 BPB H142 H . 0.000 BPB H143 H . 0.000 BPB H151 H . 0.000 BPB H152 H . 0.000 BPB H161 H . 0.000 BPB H162 H . 0.000 BPB H171 H . 0.000 BPB H172 H . 0.000 BPB H18 H . 0.000 BPB H191 H . 0.000 BPB H192 H . 0.000 BPB H193 H . 0.000 BPB H201 H . 0.000 BPB H202 H . 0.000 BPB H203 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BPB CHA C1A single BPB CHA C4D double BPB CHA CBD single BPB CHB C4A double BPB CHB C1B single BPB CHB HHB single BPB CHC C4B single BPB CHC C1C double BPB CHC HHC single BPB CHD C4C single BPB CHD C1D double BPB CHD HHD single BPB N_A C1A double BPB N_A C4A single BPB C1A C2A single BPB C2A C3A single BPB C2A CAA single BPB C2A H2A single BPB C3A C4A single BPB C3A CMA single BPB C3A H3A single BPB CMA HMA1 single BPB CMA HMA2 single BPB CMA HMA3 single BPB CAA CBA single BPB CAA HAA1 single BPB CAA HAA2 single BPB CBA CGA single BPB CBA HBA1 single BPB CBA HBA2 single BPB CGA O1A double BPB CGA O2A single BPB O2A C1 single BPB N_B C1B single BPB N_B C4B single BPB N_B HNB single BPB C1B C2B double BPB C2B C3B single BPB C2B CMB single BPB C3B C4B double BPB C3B CAB single BPB CMB HMB1 single BPB CMB HMB2 single BPB CMB HMB3 single BPB CAB CBB single BPB CAB OBB double BPB CBB HBB1 single BPB CBB HBB2 single BPB CBB HBB3 single BPB N_C C1C single BPB N_C C4C double BPB C1C C2C single BPB C2C C3C single BPB C2C CMC single BPB C2C H2C single BPB C3C C4C single BPB C3C CAC single BPB C3C H3C single BPB CMC HMC1 single BPB CMC HMC2 single BPB CMC HMC3 single BPB CAC CBC single BPB CAC HAC1 single BPB CAC HAC2 single BPB CBC HBC1 single BPB CBC HBC2 single BPB CBC HBC3 single BPB N_D C1D single BPB N_D C4D single BPB N_D HND single BPB C1D C2D single BPB C2D C3D double BPB C2D CMD single BPB C3D C4D single BPB C3D CAD single BPB CMD HMD1 single BPB CMD HMD2 single BPB CMD HMD3 single BPB CAD OBD double BPB CAD CBD single BPB CBD CGD single BPB CBD HBD single BPB CGD O1D double BPB CGD O2D single BPB O2D CED single BPB CED HED1 single BPB CED HED2 single BPB CED HED3 single BPB C1 C2 single BPB C1 H11 single BPB C1 H12 single BPB C2 C3 double BPB C2 H2 single BPB C3 C4 single BPB C3 C5 single BPB C4 H41 single BPB C4 H42 single BPB C4 H43 single BPB C5 C6 single BPB C5 H51 single BPB C5 H52 single BPB C6 C7 single BPB C6 H61 single BPB C6 H62 single BPB C7 C8 single BPB C7 H71 single BPB C7 H72 single BPB C8 C9 single BPB C8 C10 single BPB C8 H8 single BPB C9 H91 single BPB C9 H92 single BPB C9 H93 single BPB C10 C11 single BPB C10 H101 single BPB C10 H102 single BPB C11 C12 single BPB C11 H111 single BPB C11 H112 single BPB C12 C13 single BPB C12 H121 single BPB C12 H122 single BPB C13 C14 single BPB C13 C15 single BPB C13 H13 single BPB C14 H141 single BPB C14 H142 single BPB C14 H143 single BPB C15 C16 single BPB C15 H151 single BPB C15 H152 single BPB C16 C17 single BPB C16 H161 single BPB C16 H162 single BPB C17 C18 single BPB C17 H171 single BPB C17 H172 single BPB C18 C19 single BPB C18 C20 single BPB C18 H18 single BPB C19 H191 single BPB C19 H192 single BPB C19 H193 single BPB C20 H201 single BPB C20 H202 single BPB C20 H203 single # data_comp_BPG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BPG C3* C . 0.000 BPG O3* O . 0.000 BPG C2* C . 0.000 BPG C12 C . 0.000 BPG C1* C . 0.000 BPG N9 N . 0.000 BPG C4 C . 0.000 BPG N3 N . 0.000 BPG C2 C . 0.000 BPG N2 N . 0.000 BPG N1 N . 0.000 BPG C6 C . 0.000 BPG O6 O . 0.000 BPG C5 C . 0.000 BPG N7 N . 0.000 BPG C8 C . 0.000 BPG C04 C . 0.000 BPG C05 C . 0.000 BPG C06 C . 0.000 BPG C01 C . 0.000 BPG C02 C . 0.000 BPG C03 C . 0.000 BPG H8 H . 0.000 BPG HN1 H . 0.000 BPG HN21 H . 0.000 BPG H3* H . 0.000 BPG H3*1 H . 0.000 BPG H3*2 H . 0.000 BPG H2*1 H . 0.000 BPG H2*2 H . 0.000 BPG H121 H . 0.000 BPG H122 H . 0.000 BPG H1*1 H . 0.000 BPG H1*2 H . 0.000 BPG H021 H . 0.000 BPG H031 H . 0.000 BPG H041 H . 0.000 BPG H051 H . 0.000 BPG H061 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BPG C3* O3* single BPG C3* C2* single BPG C3* H3*1 single BPG C3* H3*2 single BPG O3* H3* single BPG C2* C12 single BPG C2* H2*1 single BPG C2* H2*2 single BPG C12 C1* single BPG C12 H121 single BPG C12 H122 single BPG C1* N9 single BPG C1* H1*1 single BPG C1* H1*2 single BPG N9 C4 single BPG N9 C8 single BPG C4 N3 single BPG C4 C5 double BPG N3 C2 double BPG C2 N2 single BPG C2 N1 single BPG N2 C01 single BPG N2 HN21 single BPG N1 C6 single BPG N1 HN1 single BPG C6 O6 double BPG C6 C5 single BPG C5 N7 single BPG N7 C8 double BPG C8 H8 single BPG C04 C05 double BPG C04 C03 single BPG C04 H041 single BPG C05 C06 single BPG C05 H051 single BPG C06 C01 double BPG C06 H061 single BPG C01 C02 single BPG C02 C03 double BPG C02 H021 single BPG C03 H031 single # data_comp_BPM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BPM C0 C . 0.000 BPM C1A C . 0.000 BPM C2A C . 0.000 BPM C3A C . 0.000 BPM C5A C . 0.000 BPM C6A C . 0.000 BPM C4A C . 0.000 BPM O1A O . 0.000 BPM PA P . 0.000 BPM O2A O . 0.000 BPM O3A O . 0.000 BPM O4A O . 0.000 BPM C1B C . 0.000 BPM C2B C . 0.000 BPM C3B C . 0.000 BPM C5B C . 0.000 BPM C6B C . 0.000 BPM C4B C . 0.000 BPM O1B O . 0.000 BPM PB P . 0.000 BPM O2B O . 0.000 BPM O3B O . 0.000 BPM O4B O . 0.000 BPM HC01 H . 0.000 BPM HC02 H . 0.000 BPM H2A H . 0.000 BPM H3A H . 0.000 BPM H5A H . 0.000 BPM H6A H . 0.000 BPM HOA3 H . 0.000 BPM HOA4 H . 0.000 BPM H2B H . 0.000 BPM H3B H . 0.000 BPM H5B H . 0.000 BPM H6B H . 0.000 BPM HOB3 H . 0.000 BPM HOB4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BPM C0 C1A single BPM C0 C1B single BPM C0 HC01 single BPM C0 HC02 single BPM C1A C2A double BPM C1A C6A single BPM C2A C3A single BPM C2A H2A single BPM C3A C4A double BPM C3A H3A single BPM C5A C4A single BPM C5A C6A double BPM C5A H5A single BPM C6A H6A single BPM C4A O1A single BPM O1A PA single BPM PA O2A double BPM PA O3A single BPM PA O4A single BPM O3A HOA3 single BPM O4A HOA4 single BPM C1B C2B double BPM C1B C6B single BPM C2B C3B single BPM C2B H2B single BPM C3B C4B double BPM C3B H3B single BPM C5B C4B single BPM C5B C6B double BPM C5B H5B single BPM C6B H6B single BPM C4B O1B single BPM O1B PB single BPM PB O2B double BPM PB O3B single BPM PB O4B single BPM O3B HOB3 single BPM O4B HOB4 single # data_comp_BPN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BPN C1 C . 0.000 BPN C2 C . 0.000 BPN C3 C . 0.000 BPN C4 C . 0.000 BPN C5 C . 0.000 BPN C6 C . 0.000 BPN C7 C . 0.000 BPN N1 N . 0.000 BPN O1 O . 0.000 BPN O4 O . 0.000 BPN O5 O . 0.000 BPN H2 H . 0.000 BPN H3 H . 0.000 BPN H5 H . 0.000 BPN H6 H . 0.000 BPN H71 H . 0.000 BPN H72 H . 0.000 BPN HO1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BPN C1 C2 double BPN C1 C6 single BPN C1 C7 single BPN C2 C3 single BPN C2 H2 single BPN C3 C4 double BPN C3 H3 single BPN C4 C5 single BPN C4 N1 single BPN C5 C6 double BPN C5 H5 single BPN C6 H6 single BPN C7 O1 single BPN C7 H71 single BPN C7 H72 single BPN N1 O4 double BPN N1 O5 double BPN O1 HO1 single # data_comp_BPP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BPP C1 C . 0.000 BPP C2 C . 0.000 BPP C3 C . 0.000 BPP C4 C . 0.000 BPP C5 C . 0.000 BPP C6 C . 0.000 BPP C10 C . 0.000 BPP C11 C . 0.000 BPP N12 N . 0.000 BPP C13 C . 0.000 BPP N14 N . 0.000 BPP N15 N . 1.000 BPP C17 C . 0.000 BPP O18 O . 0.000 BPP N19 N . 0.000 BPP C20 C . 0.000 BPP C21 C . 0.000 BPP C22 C . 0.000 BPP C23 C . 0.000 BPP C24 C . 0.000 BPP C33 C . 0.000 BPP C35 C . 0.000 BPP C38 C . 0.000 BPP C39 C . 0.000 BPP C40 C . 0.000 BPP C41 C . 0.000 BPP C42 C . 0.000 BPP H40 H . 0.000 BPP H41 H . 0.000 BPP H42 H . 0.000 BPP H38 H . 0.000 BPP H331 H . 0.000 BPP H332 H . 0.000 BPP H22 H . 0.000 BPP H231 H . 0.000 BPP H232 H . 0.000 BPP H241 H . 0.000 BPP H242 H . 0.000 BPP H211 H . 0.000 BPP H212 H . 0.000 BPP H201 H . 0.000 BPP H202 H . 0.000 BPP H10 H . 0.000 BPP H2 H . 0.000 BPP H3 H . 0.000 BPP H5 H . 0.000 BPP H6 H . 0.000 BPP H141 H . 0.000 BPP H142 H . 0.000 BPP H151 H . 0.000 BPP H152 H . 0.000 BPP H39 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BPP C1 C2 double BPP C1 C6 single BPP C1 C13 single BPP C2 C3 single BPP C2 H2 single BPP C3 C4 single BPP C3 C10 single BPP C3 H3 single BPP C4 C5 single BPP C4 N12 double BPP C5 C6 double BPP C5 H5 single BPP C6 H6 single BPP C10 C11 double BPP C10 H10 single BPP C11 N12 single BPP C11 C17 single BPP C13 N14 single BPP C13 N15 double BPP N14 H141 single BPP N14 H142 single BPP N15 H151 single BPP N15 H152 single BPP C17 O18 double BPP C17 N19 single BPP N19 C20 single BPP N19 C24 single BPP C20 C21 single BPP C20 H201 single BPP C20 H202 single BPP C21 C22 single BPP C21 H211 single BPP C21 H212 single BPP C22 C23 single BPP C22 C33 single BPP C22 H22 single BPP C23 C24 single BPP C23 H231 single BPP C23 H232 single BPP C24 H241 single BPP C24 H242 single BPP C33 C35 single BPP C33 H331 single BPP C33 H332 single BPP C35 C38 single BPP C35 C42 double BPP C38 C39 double BPP C38 H38 single BPP C39 C40 single BPP C39 H39 single BPP C40 C41 double BPP C40 H40 single BPP C41 C42 single BPP C41 H41 single BPP C42 H42 single # data_comp_BPT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BPT PT1 PT . 0.000 BPT CL1 CL . 0.000 BPT N1 N . 0.000 BPT C1 C . 0.000 BPT C2 C . 0.000 BPT C3 C . 0.000 BPT C4 C . 0.000 BPT N2 N . 0.000 BPT PT2 PT . 0.000 BPT N3 N . 0.000 BPT N4 N . 0.000 BPT N5 N . 0.000 BPT N6 N . 0.000 BPT CL2 CL . 0.000 BPT HN11 H . 0.000 BPT HN12 H . 0.000 BPT HN21 H . 0.000 BPT HN22 H . 0.000 BPT HC11 H . 0.000 BPT HC12 H . 0.000 BPT HC21 H . 0.000 BPT HC22 H . 0.000 BPT HC31 H . 0.000 BPT HC32 H . 0.000 BPT HC41 H . 0.000 BPT HC42 H . 0.000 BPT HN31 H . 0.000 BPT HN32 H . 0.000 BPT HN33 H . 0.000 BPT HN41 H . 0.000 BPT HN42 H . 0.000 BPT HN43 H . 0.000 BPT HN51 H . 0.000 BPT HN52 H . 0.000 BPT HN53 H . 0.000 BPT HN61 H . 0.000 BPT HN62 H . 0.000 BPT HN63 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BPT PT1 N1 single BPT PT1 N3 single BPT PT1 N4 single BPT PT1 CL1 single BPT N1 C1 single BPT N1 HN11 single BPT N1 HN12 single BPT C1 C2 single BPT C1 HC11 single BPT C1 HC12 single BPT C2 C3 single BPT C2 HC21 single BPT C2 HC22 single BPT C3 C4 single BPT C3 HC31 single BPT C3 HC32 single BPT C4 N2 single BPT C4 HC41 single BPT C4 HC42 single BPT N2 PT2 single BPT N2 HN21 single BPT N2 HN22 single BPT PT2 N5 single BPT PT2 N6 single BPT PT2 CL2 single BPT N3 HN31 single BPT N3 HN32 single BPT N3 HN33 single BPT N4 HN41 single BPT N4 HN42 single BPT N4 HN43 single BPT N5 HN51 single BPT N5 HN52 single BPT N5 HN53 single BPT N6 HN61 single BPT N6 HN62 single BPT N6 HN63 single # data_comp_BRB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BRB C1 C . 0.000 BRB C2 C . 0.000 BRB C3 C . 0.000 BRB C4 C . 0.000 BRB C5 C . 0.000 BRB C6 C . 0.000 BRB C7 C . 0.000 BRB BR4 BR . 0.000 BRB O1 O . 0.000 BRB H2 H . 0.000 BRB H3 H . 0.000 BRB H5 H . 0.000 BRB H6 H . 0.000 BRB H71 H . 0.000 BRB H72 H . 0.000 BRB HO1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BRB C1 C2 double BRB C1 C6 single BRB C1 C7 single BRB C2 C3 single BRB C2 H2 single BRB C3 C4 double BRB C3 H3 single BRB C4 C5 single BRB C4 BR4 single BRB C5 C6 double BRB C5 H5 single BRB C6 H6 single BRB C7 O1 single BRB C7 H71 single BRB C7 H72 single BRB O1 HO1 single # data_comp_BRC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BRC C1 C . 0.000 BRC OE1 O . 0.000 BRC OE2 O . 0.000 BRC C2 C . 0.000 BRC C3 C . 0.000 BRC C4 C . 0.000 BRC C5 C . 0.000 BRC C6 C . 0.000 BRC C7 C . 0.000 BRC C8 C . 0.000 BRC C9 C . 0.000 BRC C10 C . 0.000 BRC C11 C . 0.000 BRC C12 C . 0.000 BRC BR1 BR . 0.000 BRC HO2 H . 0.000 BRC H21 H . 0.000 BRC H22 H . 0.000 BRC H31 H . 0.000 BRC H32 H . 0.000 BRC H41 H . 0.000 BRC H42 H . 0.000 BRC H51 H . 0.000 BRC H52 H . 0.000 BRC H61 H . 0.000 BRC H62 H . 0.000 BRC H71 H . 0.000 BRC H72 H . 0.000 BRC H81 H . 0.000 BRC H82 H . 0.000 BRC H91 H . 0.000 BRC H92 H . 0.000 BRC H101 H . 0.000 BRC H102 H . 0.000 BRC H111 H . 0.000 BRC H112 H . 0.000 BRC H121 H . 0.000 BRC H122 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BRC C1 OE1 double BRC C1 OE2 single BRC C1 C2 single BRC OE2 HO2 single BRC C2 C3 single BRC C2 H21 single BRC C2 H22 single BRC C3 C4 single BRC C3 H31 single BRC C3 H32 single BRC C4 C5 single BRC C4 H41 single BRC C4 H42 single BRC C5 C6 single BRC C5 H51 single BRC C5 H52 single BRC C6 C7 single BRC C6 H61 single BRC C6 H62 single BRC C7 C8 single BRC C7 H71 single BRC C7 H72 single BRC C8 C9 single BRC C8 H81 single BRC C8 H82 single BRC C9 C10 single BRC C9 H91 single BRC C9 H92 single BRC C10 C11 single BRC C10 H101 single BRC C10 H102 single BRC C11 C12 single BRC C11 H111 single BRC C11 H112 single BRC C12 BR1 single BRC C12 H121 single BRC C12 H122 single # data_comp_BRI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BRI OGL O . 0.000 BRI C1 C . 0.000 BRI C2 C . 0.000 BRI C3 C . 0.000 BRI O3 O . 0.000 BRI C4 C . 0.000 BRI O4 O . 0.000 BRI CME C . 0.000 BRI C5 C . 0.000 BRI O1 O . 0.000 BRI C6 C . 0.000 BRI HOG H . 0.000 BRI H1 H . 0.000 BRI H21 H . 0.000 BRI H22 H . 0.000 BRI HO3 H . 0.000 BRI H3 H . 0.000 BRI H4 H . 0.000 BRI H41 H . 0.000 BRI H42 H . 0.000 BRI H43 H . 0.000 BRI H5 H . 0.000 BRI H61 H . 0.000 BRI H62 H . 0.000 BRI H63 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BRI OGL C1 single BRI OGL HOG single BRI C1 H1 single BRI C1 C2 single BRI C1 O1 single BRI C2 C3 single BRI C2 H21 single BRI C2 H22 single BRI C3 C4 single BRI C3 H3 single BRI C3 O3 single BRI O3 HO3 single BRI C4 O4 single BRI C4 C5 single BRI C4 H4 single BRI O4 CME single BRI CME H41 single BRI CME H42 single BRI CME H43 single BRI C5 O1 single BRI C5 C6 single BRI C5 H5 single BRI C6 H61 single BRI C6 H62 single BRI C6 H63 single # data_comp_BRL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BRL S1 S . 0.000 BRL O2 O . 0.000 BRL O4 O . 0.000 BRL O13 O . 0.000 BRL N3 N . 0.000 BRL N16 N . 0.000 BRL N18 N . 0.000 BRL C2 C . 0.000 BRL C4 C . 0.000 BRL C5 C . 0.000 BRL C6 C . 0.000 BRL C7 C . 0.000 BRL C8 C . 0.000 BRL C9 C . 0.000 BRL C10 C . 0.000 BRL C11 C . 0.000 BRL C12 C . 0.000 BRL C14 C . 0.000 BRL C15 C . 0.000 BRL C16 C . 0.000 BRL C17 C . 0.000 BRL C19 C . 0.000 BRL C20 C . 0.000 BRL C21 C . 0.000 BRL C22 C . 0.000 BRL HN3 H . 0.000 BRL H5 H . 0.000 BRL H61 H . 0.000 BRL H62 H . 0.000 BRL H8 H . 0.000 BRL H9 H . 0.000 BRL H141 H . 0.000 BRL H142 H . 0.000 BRL H151 H . 0.000 BRL H152 H . 0.000 BRL H161 H . 0.000 BRL H162 H . 0.000 BRL H163 H . 0.000 BRL H11 H . 0.000 BRL H12 H . 0.000 BRL H19 H . 0.000 BRL H20 H . 0.000 BRL H21 H . 0.000 BRL H22 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BRL S1 C2 single BRL S1 C5 single BRL O2 C2 double BRL O4 C4 double BRL O13 C10 single BRL O13 C14 single BRL N3 C2 single BRL N3 C4 single BRL N3 HN3 single BRL N16 C15 single BRL N16 C16 single BRL N16 C17 single BRL N18 C17 double BRL N18 C19 single BRL C4 C5 single BRL C5 C6 single BRL C5 H5 single BRL C6 C7 single BRL C6 H61 single BRL C6 H62 single BRL C7 C8 double BRL C7 C12 single BRL C8 C9 single BRL C8 H8 single BRL C9 C10 double BRL C9 H9 single BRL C10 C11 single BRL C11 C12 double BRL C11 H11 single BRL C12 H12 single BRL C14 C15 single BRL C14 H141 single BRL C14 H142 single BRL C15 H151 single BRL C15 H152 single BRL C16 H161 single BRL C16 H162 single BRL C16 H163 single BRL C17 C22 single BRL C19 C20 double BRL C19 H19 single BRL C20 C21 single BRL C20 H20 single BRL C21 C22 double BRL C21 H21 single BRL C22 H22 single # data_comp_BRM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BRM C1 C . 0.000 BRM O1 O . 0.000 BRM O2 O . 0.000 BRM C2 C . 0.000 BRM BR2 BR . 0.000 BRM H21 H . 0.000 BRM H22 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BRM C1 C2 single BRM C1 O1 double BRM C1 O2 single BRM C2 BR2 single BRM C2 H21 single BRM C2 H22 single # data_comp_BRN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BRN C1 C . 0.000 BRN C2 C . 0.000 BRN C3 C . 0.000 BRN C4 C . 0.000 BRN C5 C . 0.000 BRN C6 C . 0.000 BRN C7 C . 0.000 BRN NA N . 0.000 BRN NB N . 0.000 BRN N1 N . 0.000 BRN N N . 0.000 BRN 'N1'' N . 0.000 BRN 'C1'' C . 0.000 BRN 'C2'' C . 0.000 BRN 'C3'' C . 0.000 BRN 'C4'' C . 0.000 BRN 'C5'' C . 0.000 BRN 'C6'' C . 0.000 BRN 'C7'' C . 0.000 BRN 'NA'' N . 0.000 BRN 'NB'' N . 0.000 BRN H2 H . 0.000 BRN H3 H . 0.000 BRN H5 H . 0.000 BRN H6 H . 0.000 BRN HA H . 0.000 BRN HB1 H . 0.000 BRN HB2 H . 0.000 BRN HN1 H . 0.000 BRN 'H2'' H . 0.000 BRN 'H3'' H . 0.000 BRN 'H5'' H . 0.000 BRN 'H6'' H . 0.000 BRN 'HA'' H . 0.000 BRN 'HB'1' H . 0.000 BRN 'HB'2' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BRN C1 C2 double BRN C1 C6 single BRN C1 N1 single BRN C2 C3 single BRN C2 H2 single BRN C3 C4 double BRN C3 H3 single BRN C4 C5 single BRN C4 C7 single BRN C5 C6 double BRN C5 H5 single BRN C6 H6 single BRN C7 NA double BRN C7 NB single BRN NA HA single BRN NB HB1 single BRN NB HB2 single BRN N1 N single BRN N1 HN1 single BRN N 'N1'' double BRN 'N1'' 'C1'' single BRN 'C1'' 'C2'' double BRN 'C1'' 'C6'' single BRN 'C2'' 'C3'' single BRN 'C2'' 'H2'' single BRN 'C3'' 'C4'' double BRN 'C3'' 'H3'' single BRN 'C4'' 'C5'' single BRN 'C4'' 'C7'' single BRN 'C5'' 'C6'' double BRN 'C5'' 'H5'' single BRN 'C6'' 'H6'' single BRN 'C7'' 'NA'' double BRN 'C7'' 'NB'' single BRN 'NA'' 'HA'' single BRN 'NB'' 'HB'1' single BRN 'NB'' 'HB'2' single # data_comp_BRU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BRU N1 N . 0.000 BRU C2 C . 0.000 BRU N3 N . 0.000 BRU C4 C . 0.000 BRU C5 C . 0.000 BRU C6 C . 0.000 BRU O2 O . 0.000 BRU O4 O . 0.000 BRU BR BR . 0.000 BRU C1* C . 0.000 BRU C2* C . 0.000 BRU C3* C . 0.000 BRU C4* C . 0.000 BRU O3* O . 0.000 BRU O4* O . 0.000 BRU C5* C . 0.000 BRU O5* O . 0.000 BRU P P . 0.000 BRU O1P O . 0.000 BRU O2P O . 0.000 BRU O3P O . 0.000 BRU HN3 H . 0.000 BRU H6 H . 0.000 BRU H1* H . 0.000 BRU H2*1 H . 0.000 BRU H2*2 H . 0.000 BRU H3* H . 0.000 BRU HO3* H . 0.000 BRU H4* H . 0.000 BRU H5*1 H . 0.000 BRU H5*2 H . 0.000 BRU HOP2 H . 0.000 BRU HOP3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BRU N1 C2 single BRU N1 C6 single BRU N1 C1* single BRU C2 N3 single BRU C2 O2 double BRU N3 C4 single BRU N3 HN3 single BRU C4 C5 single BRU C4 O4 double BRU C5 C6 double BRU C5 BR single BRU C6 H6 single BRU C1* C2* single BRU C1* O4* single BRU C1* H1* single BRU C2* C3* single BRU C2* H2*1 single BRU C2* H2*2 single BRU C3* C4* single BRU C3* O3* single BRU C3* H3* single BRU C4* O4* single BRU C4* C5* single BRU C4* H4* single BRU O3* HO3* single BRU C5* O5* single BRU C5* H5*1 single BRU C5* H5*2 single BRU O5* P single BRU P O1P double BRU P O2P single BRU P O3P single BRU O2P HOP2 single BRU O3P HOP3 single # data_comp_BSP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BSP C5 C . 0.000 BSP C4 C . 0.000 BSP C3 C . 0.000 BSP C8 C . 0.000 BSP C7 C . 0.000 BSP C6 C . 0.000 BSP BR6 BR . 0.000 BSP BR7 BR . 0.000 BSP BR5 BR . 0.000 BSP BR4 BR . 0.000 BSP C9 C . 0.000 BSP O1 O . 0.000 BSP O9 O . 0.000 BSP C2 C . 0.000 BSP 'C1'' C . 0.000 BSP 'C2'' C . 0.000 BSP 'C3'' C . 0.000 BSP 'C4'' C . 0.000 BSP 'C5'' C . 0.000 BSP 'C6'' C . 0.000 BSP 'O4'' O . 0.000 BSP 'S1'' S . 0.000 BSP OS1 O . 0.000 BSP OS2 O . -1.000 BSP OS3 O . 0.000 BSP C1* C . 0.000 BSP C2* C . 0.000 BSP C3* C . 0.000 BSP C4* C . 0.000 BSP C5* C . 0.000 BSP C6* C . 0.000 BSP O4* O . 0.000 BSP S1* S . 0.000 BSP OSA O . 0.000 BSP OSB O . -1.000 BSP OSC O . 0.000 BSP 'H2'' H . 0.000 BSP 'H4'' H . 0.000 BSP 'H5'' H . 0.000 BSP 'H6'' H . 0.000 BSP H2* H . 0.000 BSP H4* H . 0.000 BSP H5* H . 0.000 BSP H6* H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BSP C5 C4 double BSP C5 C6 single BSP C5 BR5 single BSP C4 C3 single BSP C4 BR4 single BSP C3 C8 double BSP C3 C2 single BSP C8 C7 single BSP C8 C9 single BSP C7 C6 double BSP C7 BR7 single BSP C6 BR6 single BSP C9 O1 single BSP C9 O9 double BSP O1 C2 single BSP C2 'C1'' single BSP C2 C1* single BSP 'C1'' 'C2'' double BSP 'C1'' 'C6'' single BSP 'C2'' 'C3'' single BSP 'C2'' 'H2'' single BSP 'C3'' 'C4'' double BSP 'C3'' 'S1'' single BSP 'C4'' 'C5'' single BSP 'C4'' 'O4'' single BSP 'C5'' 'C6'' double BSP 'C5'' 'H5'' single BSP 'C6'' 'H6'' single BSP 'O4'' 'H4'' single BSP 'S1'' OS1 double BSP 'S1'' OS2 single BSP 'S1'' OS3 double BSP C1* C2* double BSP C1* C6* single BSP C2* C3* single BSP C2* H2* single BSP C3* C4* double BSP C3* S1* single BSP C4* C5* single BSP C4* O4* single BSP C5* C6* double BSP C5* H5* single BSP C6* H6* single BSP O4* H4* single BSP S1* OSA double BSP S1* OSB single BSP S1* OSC double # data_comp_BTA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BTA N N . 0.000 BTA CA C . 0.000 BTA CB C . 0.000 BTA CG C . 0.000 BTA CD C . 0.000 BTA C C . 0.000 BTA O O . 0.000 BTA OXT O . 0.000 BTA HA H . 0.000 BTA HN1 H . 0.000 BTA HN2 H . 0.000 BTA HB1 H . 0.000 BTA HB2 H . 0.000 BTA HG1 H . 0.000 BTA HG2 H . 0.000 BTA HD1 H . 0.000 BTA HD2 H . 0.000 BTA HD3 H . 0.000 BTA HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BTA N CA single BTA N HN1 single BTA N HN2 single BTA CA HA single BTA CA CB single BTA CA C single BTA CB HB1 single BTA CB HB2 single BTA CB CG single BTA CG HG1 single BTA CG HG2 single BTA CG CD single BTA CD HD1 single BTA CD HD2 single BTA CD HD3 single BTA C O double BTA C OXT single BTA OXT HXT single # data_comp_BTB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BTB C1 C . 0.000 BTB O1 O . 0.000 BTB C2 C . 0.000 BTB C3 C . 0.000 BTB O3 O . 0.000 BTB C4 C . 0.000 BTB O4 O . 0.000 BTB N N . 0.000 BTB C5 C . 0.000 BTB C6 C . 0.000 BTB O6 O . 0.000 BTB C7 C . 0.000 BTB C8 C . 0.000 BTB O8 O . 0.000 BTB H11 H . 0.000 BTB H12 H . 0.000 BTB HO1 H . 0.000 BTB H31 H . 0.000 BTB H32 H . 0.000 BTB HO3 H . 0.000 BTB H41 H . 0.000 BTB H42 H . 0.000 BTB HO4 H . 0.000 BTB H51 H . 0.000 BTB H52 H . 0.000 BTB H61 H . 0.000 BTB H62 H . 0.000 BTB HO6 H . 0.000 BTB H71 H . 0.000 BTB H72 H . 0.000 BTB H81 H . 0.000 BTB H82 H . 0.000 BTB HO8 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BTB C1 C2 single BTB C1 O1 single BTB C1 H11 single BTB C1 H12 single BTB O1 HO1 single BTB C2 C3 single BTB C2 C4 single BTB C2 N single BTB C3 O3 single BTB C3 H31 single BTB C3 H32 single BTB O3 HO3 single BTB C4 O4 single BTB C4 H41 single BTB C4 H42 single BTB O4 HO4 single BTB N C5 single BTB N C7 single BTB C5 C6 single BTB C5 H51 single BTB C5 H52 single BTB C6 O6 single BTB C6 H61 single BTB C6 H62 single BTB O6 HO6 single BTB C7 C8 single BTB C7 H71 single BTB C7 H72 single BTB C8 O8 single BTB C8 H81 single BTB C8 H82 single BTB O8 HO8 single # data_comp_BTC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BTC N N . 0.000 BTC CA C . 0.000 BTC CB C . 0.000 BTC SG S . 0.000 BTC C C . 0.000 BTC O O . 0.000 BTC OXT O . 0.000 BTC HN1 H . 0.000 BTC HN2 H . 0.000 BTC HA H . 0.000 BTC HB1 H . 0.000 BTC HB2 H . 0.000 BTC HXT H . 0.000 BTC HSG H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BTC N CA single BTC N HN1 single BTC N HN2 single BTC CA HA single BTC CA CB single BTC CA C single BTC CB HB1 single BTC CB HB2 single BTC CB SG single BTC SG HSG single BTC C O double BTC C OXT single BTC OXT HXT single # data_comp_BTD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BTD O5* O . 0.000 BTD C5* C . 0.000 BTD C4* C . 0.000 BTD O4* O . 0.000 BTD C1* C . 0.000 BTD N1 N . 0.000 BTD C6 C . 0.000 BTD C2 C . 0.000 BTD O2 O . 0.000 BTD N3 N . 0.000 BTD C4 C . 0.000 BTD O4 O . 0.000 BTD C5 C . 0.000 BTD C55 C . 0.000 BTD C44 C . 0.000 BTD C33 C . 0.000 BTD C22 C . 0.000 BTD S11 S . 0.000 BTD BR BR . 0.000 BTD C2* C . 0.000 BTD C3* C . 0.000 BTD O3* O . 0.000 BTD HO5* H . 0.000 BTD H5*1 H . 0.000 BTD H5*2 H . 0.000 BTD H4* H . 0.000 BTD H1* H . 0.000 BTD H6 H . 0.000 BTD HN3 H . 0.000 BTD H44 H . 0.000 BTD H33 H . 0.000 BTD H2*1 H . 0.000 BTD H2*2 H . 0.000 BTD H3* H . 0.000 BTD HO3* H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BTD O5* C5* single BTD O5* HO5* single BTD C5* C4* single BTD C5* H5*1 single BTD C5* H5*2 single BTD C4* O4* single BTD C4* C3* single BTD C4* H4* single BTD O4* C1* single BTD C1* N1 single BTD C1* C2* single BTD C1* H1* single BTD N1 C6 single BTD N1 C2 single BTD C6 C5 double BTD C6 H6 single BTD C2 O2 double BTD C2 N3 single BTD N3 C4 single BTD N3 HN3 single BTD C4 O4 double BTD C4 C5 single BTD C5 C55 single BTD C55 C44 double BTD C55 S11 single BTD C44 C33 single BTD C44 H44 single BTD C33 C22 double BTD C33 H33 single BTD C22 S11 single BTD C22 BR single BTD C2* C3* single BTD C2* H2*1 single BTD C2* H2*2 single BTD C3* O3* single BTD C3* H3* single BTD O3* HO3* single # data_comp_BTP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BTP C1 C . 0.000 BTP O1 O . 0.000 BTP O2 O . 0.000 BTP C2 C . 0.000 BTP C3 C . 0.000 BTP 'C1'' C . 0.000 BTP 'C2'' C . 0.000 BTP 'C3'' C . 0.000 BTP 'C4'' C . 0.000 BTP 'C5'' C . 0.000 BTP 'C6'' C . 0.000 BTP C* C . 0.000 BTP S* S . 0.000 BTP HO2 H . 0.000 BTP H2 H . 0.000 BTP H31 H . 0.000 BTP H32 H . 0.000 BTP 'H2'' H . 0.000 BTP 'H3'' H . 0.000 BTP 'H4'' H . 0.000 BTP 'H5'' H . 0.000 BTP 'H6'' H . 0.000 BTP H*1 H . 0.000 BTP H*2 H . 0.000 BTP HS* H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BTP C1 O1 double BTP C1 O2 single BTP C1 C2 single BTP O2 HO2 single BTP C2 C3 single BTP C2 C* single BTP C2 H2 single BTP C3 'C1'' single BTP C3 H31 single BTP C3 H32 single BTP 'C1'' 'C2'' double BTP 'C1'' 'C6'' single BTP 'C2'' 'C3'' single BTP 'C2'' 'H2'' single BTP 'C3'' 'C4'' double BTP 'C3'' 'H3'' single BTP 'C4'' 'C5'' single BTP 'C4'' 'H4'' single BTP 'C5'' 'C6'' double BTP 'C5'' 'H5'' single BTP 'C6'' 'H6'' single BTP C* S* single BTP C* H*1 single BTP C* H*2 single BTP S* HS* single # data_comp_BTR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BTR N N . 0.000 BTR CA C . 0.000 BTR C C . 0.000 BTR O O . 0.000 BTR OXT O . 0.000 BTR CB C . 0.000 BTR CG C . 0.000 BTR CD1 C . 0.000 BTR NE1 N . 0.000 BTR CE2 C . 0.000 BTR CD2 C . 0.000 BTR CE3 C . 0.000 BTR CZ3 C . 0.000 BTR CH2 C . 0.000 BTR BR2 BR . 0.000 BTR CZ2 C . 0.000 BTR HN1 H . 0.000 BTR HN2 H . 0.000 BTR HA H . 0.000 BTR HXT H . 0.000 BTR HB1 H . 0.000 BTR HB2 H . 0.000 BTR HD1 H . 0.000 BTR HE1 H . 0.000 BTR HE3 H . 0.000 BTR HZ3 H . 0.000 BTR HZ2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BTR N CA single BTR N HN1 single BTR N HN2 single BTR CA C single BTR CA CB single BTR CA HA single BTR C O double BTR C OXT single BTR OXT HXT single BTR CB CG single BTR CB HB1 single BTR CB HB2 single BTR CG CD1 double BTR CG CD2 single BTR CD1 NE1 single BTR CD1 HD1 single BTR NE1 CE2 single BTR NE1 HE1 single BTR CE2 CD2 double BTR CE2 CZ2 single BTR CD2 CE3 single BTR CE3 CZ3 double BTR CE3 HE3 single BTR CZ3 CH2 single BTR CZ3 HZ3 single BTR CH2 BR2 single BTR CH2 CZ2 double BTR CZ2 HZ2 single # data_comp_BU1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BU1 C1 C . 0.000 BU1 C2 C . 0.000 BU1 C3 C . 0.000 BU1 C4 C . 0.000 BU1 O5 O . 0.000 BU1 O6 O . 0.000 BU1 H11 H . 0.000 BU1 H12 H . 0.000 BU1 H21 H . 0.000 BU1 H22 H . 0.000 BU1 H31 H . 0.000 BU1 H32 H . 0.000 BU1 H41 H . 0.000 BU1 H42 H . 0.000 BU1 HO5 H . 0.000 BU1 HO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BU1 C1 C2 single BU1 C1 O5 single BU1 C1 H11 single BU1 C1 H12 single BU1 C2 C3 single BU1 C2 H21 single BU1 C2 H22 single BU1 C3 C4 single BU1 C3 H31 single BU1 C3 H32 single BU1 C4 O6 single BU1 C4 H41 single BU1 C4 H42 single BU1 O5 HO5 single BU1 O6 HO6 single # data_comp_BUA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BUA C1 C . 0.000 BUA C2 C . 0.000 BUA C3 C . 0.000 BUA C4 C . 0.000 BUA O1 O . 0.000 BUA O2 O . 0.000 BUA H11 H . 0.000 BUA H12 H . 0.000 BUA H13 H . 0.000 BUA H21 H . 0.000 BUA H22 H . 0.000 BUA H31 H . 0.000 BUA H32 H . 0.000 BUA HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BUA C1 C2 single BUA C1 H11 single BUA C1 H12 single BUA C1 H13 single BUA C2 C3 single BUA C2 H21 single BUA C2 H22 single BUA C3 C4 single BUA C3 H31 single BUA C3 H32 single BUA C4 O1 double BUA C4 O2 single BUA O2 HO2 single # data_comp_BUB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BUB C1 C . 0.000 BUB C2 C . 0.000 BUB C6 C . 0.000 BUB C9 C . 0.000 BUB B12 B . 0.000 BUB O15 O . 0.000 BUB O16 O . 0.000 BUB H11 H . 0.000 BUB H12 H . 0.000 BUB H13 H . 0.000 BUB H21 H . 0.000 BUB H22 H . 0.000 BUB H61 H . 0.000 BUB H62 H . 0.000 BUB H91 H . 0.000 BUB H92 H . 0.000 BUB HO15 H . 0.000 BUB HO16 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BUB C1 C2 single BUB C1 H11 single BUB C1 H12 single BUB C1 H13 single BUB C2 C6 single BUB C2 H21 single BUB C2 H22 single BUB C6 C9 single BUB C6 H61 single BUB C6 H62 single BUB C9 B12 single BUB C9 H91 single BUB C9 H92 single BUB B12 O15 single BUB B12 O16 single BUB O15 HO15 single BUB O16 HO16 single # data_comp_BUC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BUC N N . 0.000 BUC CA C . 0.000 BUC CB C . 0.000 BUC SG S . 0.000 BUC SD S . 0.000 BUC C1 C . 0.000 BUC C2 C . 0.000 BUC C3 C . 0.000 BUC C4 C . 0.000 BUC C C . 0.000 BUC O O . 0.000 BUC OXT O . 0.000 BUC HN1 H . 0.000 BUC HN2 H . 0.000 BUC HA H . 0.000 BUC HB1 H . 0.000 BUC HB2 H . 0.000 BUC H11 H . 0.000 BUC H12 H . 0.000 BUC H21 H . 0.000 BUC H22 H . 0.000 BUC H31 H . 0.000 BUC H32 H . 0.000 BUC H41 H . 0.000 BUC H42 H . 0.000 BUC H43 H . 0.000 BUC HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BUC N CA single BUC N HN1 single BUC N HN2 single BUC CA CB single BUC CA C single BUC CA HA single BUC CB SG single BUC CB HB1 single BUC CB HB2 single BUC SG SD single BUC SD C1 single BUC C1 C2 single BUC C1 H11 single BUC C1 H12 single BUC C2 C3 single BUC C2 H21 single BUC C2 H22 single BUC C3 C4 single BUC C3 H31 single BUC C3 H32 single BUC C4 H41 single BUC C4 H42 single BUC C4 H43 single BUC C O double BUC C OXT single BUC OXT HXT single # data_comp_BUL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BUL O1 O . 0.000 BUL C2 C . 0.000 BUL C3 C . 0.000 BUL C4 C . 0.000 BUL C5 C . 0.000 BUL C6 C . 0.000 BUL N7 N . 0.000 BUL C8 C . 0.000 BUL C9 C . 0.000 BUL C10 C . 0.000 BUL C11 C . 0.000 BUL C12 C . 0.000 BUL O13 O . 0.000 BUL O14 O . 0.000 BUL O15 O . 0.000 BUL N16 N . 0.000 BUL C17 C . 0.000 BUL O18 O . 0.000 BUL C19 C . 0.000 BUL O20 O . 0.000 BUL C21 C . 0.000 BUL O22 O . 0.000 BUL C23 C . 0.000 BUL O24 O . 0.000 BUL N25 N . 0.000 BUL C26 C . 0.000 BUL C27 C . 0.000 BUL S28 S . 0.000 BUL O29 O . 0.000 BUL O30 O . 0.000 BUL O31 O . 0.000 BUL S32 S . 0.000 BUL O33 O . 0.000 BUL O34 O . 0.000 BUL O35 O . 0.000 BUL H2 H . 0.000 BUL H3 H . 0.000 BUL H4 H . 0.000 BUL H5 H . 0.000 BUL H6 H . 0.000 BUL H7 H . 0.000 BUL H8 H . 0.000 BUL H91 H . 0.000 BUL H92 H . 0.000 BUL H10 H . 0.000 BUL H11 H . 0.000 BUL H121 H . 0.000 BUL H122 H . 0.000 BUL H13 H . 0.000 BUL H15 H . 0.000 BUL H16 H . 0.000 BUL H191 H . 0.000 BUL H192 H . 0.000 BUL H193 H . 0.000 BUL H211 H . 0.000 BUL H212 H . 0.000 BUL H22 H . 0.000 BUL H25 H . 0.000 BUL H261 H . 0.000 BUL H262 H . 0.000 BUL H271 H . 0.000 BUL H272 H . 0.000 BUL H31 H . 0.000 BUL H35 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BUL O1 C2 single BUL O1 C6 single BUL C2 C3 single BUL C2 O20 single BUL C2 H2 single BUL C3 C4 single BUL C3 N16 single BUL C3 H3 single BUL C4 C5 single BUL C4 O15 single BUL C4 H4 single BUL C5 C6 single BUL C5 O14 single BUL C5 H5 single BUL C6 C12 single BUL C6 H6 single BUL N7 C8 single BUL N7 C11 single BUL N7 H7 single BUL C8 C9 single BUL C8 C23 single BUL C8 H8 single BUL C9 C10 single BUL C9 H91 single BUL C9 H92 single BUL C10 C11 single BUL C10 O20 single BUL C10 H10 single BUL C11 C21 single BUL C11 H11 single BUL C12 O13 single BUL C12 H121 single BUL C12 H122 single BUL O13 H13 single BUL O14 S32 single BUL O15 H15 single BUL N16 C17 single BUL N16 H16 single BUL C17 O18 double BUL C17 C19 single BUL C19 H191 single BUL C19 H192 single BUL C19 H193 single BUL C21 O22 single BUL C21 H211 single BUL C21 H212 single BUL O22 H22 single BUL C23 O24 double BUL C23 N25 single BUL N25 C26 single BUL N25 H25 single BUL C26 C27 single BUL C26 H261 single BUL C26 H262 single BUL C27 S28 single BUL C27 H271 single BUL C27 H272 single BUL S28 O29 double BUL S28 O30 double BUL S28 O31 single BUL O31 H31 single BUL S32 O33 double BUL S32 O34 double BUL S32 O35 single BUL O35 H35 single # data_comp_BUQ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BUQ C1 C . 0.000 BUQ C2 C . 0.000 BUQ O2 O . 0.000 BUQ C3 C . 0.000 BUQ C4 C . 0.000 BUQ O5 O . 0.000 BUQ H11 H . 0.000 BUQ H12 H . 0.000 BUQ H13 H . 0.000 BUQ H31 H . 0.000 BUQ H32 H . 0.000 BUQ H41 H . 0.000 BUQ H42 H . 0.000 BUQ HO51 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BUQ C1 C2 single BUQ C1 H11 single BUQ C1 H12 single BUQ C1 H13 single BUQ C2 O2 double BUQ C2 C3 single BUQ C3 C4 single BUQ C3 H31 single BUQ C3 H32 single BUQ C4 O5 single BUQ C4 H41 single BUQ C4 H42 single BUQ O5 HO51 single # data_comp_BUT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BUT C1 C . 0.000 BUT C2 C . 0.000 BUT C3 C . 0.000 BUT C4 C . 0.000 BUT H11 H . 0.000 BUT H12 H . 0.000 BUT H21 H . 0.000 BUT H22 H . 0.000 BUT H31 H . 0.000 BUT H32 H . 0.000 BUT H41 H . 0.000 BUT H42 H . 0.000 BUT H43 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BUT C1 C2 single BUT C1 H11 single BUT C1 H12 single BUT C2 C3 single BUT C2 H21 single BUT C2 H22 single BUT C3 C4 single BUT C3 H31 single BUT C3 H32 single BUT C4 H41 single BUT C4 H42 single BUT C4 H43 single # data_comp_BVD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BVD O5* O . 0.000 BVD C5* C . 0.000 BVD C4* C . 0.000 BVD O4* O . 0.000 BVD C1* C . 0.000 BVD N1 N . 0.000 BVD C6 C . 0.000 BVD C2 C . 0.000 BVD O2 O . 0.000 BVD N3 N . 0.000 BVD C4 C . 0.000 BVD O4 O . 0.000 BVD C5 C . 0.000 BVD C5A C . 0.000 BVD C5B C . 0.000 BVD BR BR . 0.000 BVD C2* C . 0.000 BVD C3* C . 0.000 BVD O3* O . 0.000 BVD HO5* H . 0.000 BVD H5*1 H . 0.000 BVD H5*2 H . 0.000 BVD H4* H . 0.000 BVD H1* H . 0.000 BVD H6 H . 0.000 BVD HN3 H . 0.000 BVD H5A H . 0.000 BVD H5B H . 0.000 BVD H2*1 H . 0.000 BVD H2*2 H . 0.000 BVD H3* H . 0.000 BVD HO3* H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BVD O5* C5* single BVD O5* HO5* single BVD C5* C4* single BVD C5* H5*1 single BVD C5* H5*2 single BVD C4* O4* single BVD C4* C3* single BVD C4* H4* single BVD O4* C1* single BVD C1* N1 single BVD C1* C2* single BVD C1* H1* single BVD N1 C6 single BVD N1 C2 single BVD C6 C5 double BVD C6 H6 single BVD C2 O2 double BVD C2 N3 single BVD N3 C4 single BVD N3 HN3 single BVD C4 O4 double BVD C4 C5 single BVD C5 C5A single BVD C5A C5B double BVD C5A H5A single BVD C5B BR single BVD C5B H5B single BVD C2* C3* single BVD C2* H2*1 single BVD C2* H2*2 single BVD C3* O3* single BVD C3* H3* single BVD O3* HO3* single # data_comp_BX3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BX3 N1 N . 0.000 BX3 C2 C . 0.000 BX3 N3 N . 0.000 BX3 C4 C . 0.000 BX3 C5 C . 0.000 BX3 C6 C . 0.000 BX3 C7 C . 0.000 BX3 C8 C . 0.000 BX3 C9 C . 0.000 BX3 C10 C . 0.000 BX3 C11 C . 0.000 BX3 C12 C . 0.000 BX3 C13 C . 0.000 BX3 C14 C . 0.000 BX3 C15 C . 0.000 BX3 C16 C . 0.000 BX3 C17 C . 0.000 BX3 C18 C . 0.000 BX3 C19 C . 0.000 BX3 C20 C . 0.000 BX3 C21 C . 0.000 BX3 C22 C . 0.000 BX3 O23 O . 0.000 BX3 O24 O . 0.000 BX3 O25 O . 0.000 BX3 C26 C . 0.000 BX3 C27 C . 0.000 BX3 N28 N . 0.000 BX3 C29 C . 0.000 BX3 C30 C . 0.000 BX3 C31 C . 0.000 BX3 N32 N . 0.000 BX3 C33 C . 0.000 BX3 C34 C . 0.000 BX3 HN1 H . 0.000 BX3 HN31 H . 0.000 BX3 HN32 H . 0.000 BX3 H5 H . 0.000 BX3 H6 H . 0.000 BX3 H9 H . 0.000 BX3 H10 H . 0.000 BX3 H11 H . 0.000 BX3 H12 H . 0.000 BX3 H141 H . 0.000 BX3 H142 H . 0.000 BX3 H15 H . 0.000 BX3 H17 H . 0.000 BX3 H18 H . 0.000 BX3 H20 H . 0.000 BX3 H21 H . 0.000 BX3 HO4 H . 0.000 BX3 H26 H . 0.000 BX3 H271 H . 0.000 BX3 H272 H . 0.000 BX3 H291 H . 0.000 BX3 H292 H . 0.000 BX3 H301 H . 0.000 BX3 H302 H . 0.000 BX3 HN3 H . 0.000 BX3 H331 H . 0.000 BX3 H332 H . 0.000 BX3 H333 H . 0.000 BX3 H341 H . 0.000 BX3 H342 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BX3 N1 C2 double BX3 N1 HN1 single BX3 C2 N3 single BX3 C2 C4 single BX3 N3 HN31 single BX3 N3 HN32 single BX3 C4 C5 double BX3 C4 C9 single BX3 C5 C6 single BX3 C5 H5 single BX3 C6 C7 double BX3 C6 H6 single BX3 C7 C8 single BX3 C7 C10 single BX3 C8 C9 double BX3 C8 C12 single BX3 C9 H9 single BX3 C10 C11 double BX3 C10 H10 single BX3 C11 C13 single BX3 C11 H11 single BX3 C12 C13 double BX3 C12 H12 single BX3 C13 C14 single BX3 C14 C15 single BX3 C14 H141 single BX3 C14 H142 single BX3 C15 C16 single BX3 C15 C22 single BX3 C15 H15 single BX3 C16 C17 double BX3 C16 C21 single BX3 C17 C18 single BX3 C17 H17 single BX3 C18 C19 double BX3 C18 H18 single BX3 C19 C20 single BX3 C19 O25 single BX3 C20 C21 double BX3 C20 H20 single BX3 C21 H21 single BX3 C22 O23 double BX3 C22 O24 single BX3 O24 HO4 single BX3 O25 C26 single BX3 C26 C27 single BX3 C26 C30 single BX3 C26 H26 single BX3 C27 C34 single BX3 C27 H271 single BX3 C27 H272 single BX3 N28 C29 single BX3 N28 C31 single BX3 N28 C34 single BX3 C29 C30 single BX3 C29 H291 single BX3 C29 H292 single BX3 C30 H301 single BX3 C30 H302 single BX3 C31 N32 double BX3 C31 C33 single BX3 N32 HN3 single BX3 C33 H331 single BX3 C33 H332 single BX3 C33 H333 single BX3 C34 H341 single BX3 C34 H342 single # data_comp_BZ1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BZ1 C3 C . 0.000 BZ1 C9 C . 0.000 BZ1 C10 C . 0.000 BZ1 C11 C . 0.000 BZ1 C12 C . 0.000 BZ1 S1 S . 0.000 BZ1 C4 C . 0.000 BZ1 C5 C . 0.000 BZ1 C6 C . 0.000 BZ1 S2 S . 0.000 BZ1 N2 N . 0.000 BZ1 O3 O . 0.000 BZ1 O4 O . 0.000 BZ1 C7 C . 0.000 BZ1 C8 C . 0.000 BZ1 S3 S . 0.000 BZ1 O2 O . 0.000 BZ1 O5 O . 0.000 BZ1 N3 N . 0.000 BZ1 N1 N . 0.000 BZ1 C2 C . 0.000 BZ1 O1 O . 0.000 BZ1 C1 C . 0.000 BZ1 H31 H . 0.000 BZ1 H32 H . 0.000 BZ1 H_11 H . 0.000 BZ1 H121 H . 0.000 BZ1 H122 H . 0.000 BZ1 H41 H . 0.000 BZ1 H42 H . 0.000 BZ1 H51 H . 0.000 BZ1 H52 H . 0.000 BZ1 H53 H . 0.000 BZ1 H61 H . 0.000 BZ1 H62 H . 0.000 BZ1 HN21 H . 0.000 BZ1 HN22 H . 0.000 BZ1 H8 H . 0.000 BZ1 HN1 H . 0.000 BZ1 H21 H . 0.000 BZ1 H22 H . 0.000 BZ1 H11 H . 0.000 BZ1 H12 H . 0.000 BZ1 H13 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BZ1 C3 C4 single BZ1 C3 C2 single BZ1 C3 H31 single BZ1 C3 H32 single BZ1 C9 C10 double BZ1 C9 C11 single BZ1 C9 C8 single BZ1 C10 S2 single BZ1 C10 S3 single BZ1 C11 C12 single BZ1 C11 N1 single BZ1 C11 H_11 single BZ1 C12 N3 single BZ1 C12 H121 single BZ1 C12 H122 single BZ1 S1 N2 single BZ1 S1 O3 double BZ1 S1 O4 double BZ1 S1 C7 single BZ1 C4 O1 single BZ1 C4 H41 single BZ1 C4 H42 single BZ1 C5 C6 single BZ1 C5 H51 single BZ1 C5 H52 single BZ1 C5 H53 single BZ1 C6 N1 single BZ1 C6 H61 single BZ1 C6 H62 single BZ1 S2 C7 single BZ1 N2 HN21 single BZ1 N2 HN22 single BZ1 C7 C8 double BZ1 C8 H8 single BZ1 S3 O2 double BZ1 S3 O5 double BZ1 S3 N3 single BZ1 N3 C2 single BZ1 N1 HN1 single BZ1 C2 H21 single BZ1 C2 H22 single BZ1 O1 C1 single BZ1 C1 H11 single BZ1 C1 H12 single BZ1 C1 H13 single # data_comp_BZA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BZA C4C C . 0.000 BZA C9C C . 0.000 BZA O3 O . 0.000 BZA C8B C . 0.000 BZA O2 O . 0.000 BZA C3B C . 0.000 BZA O1 O . 0.000 BZA C3A C . 0.000 BZA C2A C . 0.000 BZA C4A C . 0.000 BZA C1A C . 0.000 BZA C5A C . 0.000 BZA C4B C . 0.000 BZA C6A C . 0.000 BZA C7A C . 0.000 BZA C8A C . 0.000 BZA C5B C . 0.000 BZA C9B C . 0.000 BZA C11 C . 0.000 BZA C9A C . 0.000 BZA C10 C . 0.000 BZA H4C1 H . 0.000 BZA H4C2 H . 0.000 BZA H9C H . 0.000 BZA H3 H . 0.000 BZA H8B H . 0.000 BZA HO2 H . 0.000 BZA H3B H . 0.000 BZA H1 H . 0.000 BZA H2A H . 0.000 BZA H1A H . 0.000 BZA H5A H . 0.000 BZA H7A H . 0.000 BZA H6A H . 0.000 BZA H8A H . 0.000 BZA H9A H . 0.000 BZA H10 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BZA C4C C9C single BZA C4C C4A single BZA C4C H4C1 single BZA C4C H4C2 single BZA C9C O3 single BZA C9C C8B single BZA C9C H9C single BZA O3 H3 single BZA C8B O2 single BZA C8B C3B single BZA C8B H8B single BZA O2 HO2 single BZA C3B O1 single BZA C3B C3A single BZA C3B H3B single BZA O1 H1 single BZA C3A C2A double BZA C3A C4A single BZA C2A C1A single BZA C2A H2A single BZA C4A C4B double BZA C1A C11 double BZA C1A H1A single BZA C5A C4B single BZA C5A C5B double BZA C5A H5A single BZA C4B C11 single BZA C6A C7A double BZA C6A C5B single BZA C6A H6A single BZA C7A C8A single BZA C7A H7A single BZA C8A C9A double BZA C8A H8A single BZA C5B C9B single BZA C9B C9A single BZA C9B C10 double BZA C11 C10 single BZA C9A H9A single BZA C10 H10 single # data_comp_BZB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BZB B B . 0.000 BZB O1 O . 0.000 BZB O2 O . 0.000 BZB C1 C . 0.000 BZB C2 C . 0.000 BZB C8 C . 0.000 BZB C3 C . 0.000 BZB C7 C . 0.000 BZB S S . 0.000 BZB C4 C . 0.000 BZB C6 C . 0.000 BZB C5 C . 0.000 BZB HO11 H . 0.000 BZB HO21 H . 0.000 BZB HC21 H . 0.000 BZB HC41 H . 0.000 BZB HC51 H . 0.000 BZB HC61 H . 0.000 BZB HC71 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BZB B O1 single BZB B O2 single BZB B C1 single BZB O1 HO11 single BZB O2 HO21 single BZB C1 C2 double BZB C1 S single BZB C2 C3 single BZB C2 HC21 single BZB C8 C3 double BZB C8 C7 single BZB C8 S single BZB C3 C4 single BZB C7 C6 double BZB C7 HC71 single BZB C4 C5 double BZB C4 HC41 single BZB C6 C5 single BZB C6 HC61 single BZB C5 HC51 single # data_comp_BZF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BZF O1 O . 0.000 BZF C2 C . 0.000 BZF C3 C . 0.000 BZF C3A C . 0.000 BZF C4 C . 0.000 BZF C5 C . 0.000 BZF C6 C . 0.000 BZF C7 C . 0.000 BZF C7A C . 0.000 BZF H2 H . 0.000 BZF H3 H . 0.000 BZF H4 H . 0.000 BZF H5 H . 0.000 BZF H6 H . 0.000 BZF H7 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BZF O1 C2 single BZF O1 C7A single BZF C2 C3 double BZF C2 H2 single BZF C3 C3A single BZF C3 H3 single BZF C3A C4 double BZF C3A C7A single BZF C4 C5 single BZF C4 H4 single BZF C5 C6 double BZF C5 H5 single BZF C6 C7 single BZF C6 H6 single BZF C7 C7A double BZF C7 H7 single # data_comp_BZI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BZI N1 N . 0.000 BZI C2 C . 0.000 BZI N3 N . 0.000 BZI C3A C . 0.000 BZI C4 C . 0.000 BZI C5 C . 0.000 BZI C6 C . 0.000 BZI C7 C . 0.000 BZI C7A C . 0.000 BZI HN1 H . 0.000 BZI H2 H . 0.000 BZI H4 H . 0.000 BZI H5 H . 0.000 BZI H6 H . 0.000 BZI H7 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BZI N1 C2 single BZI N1 C7A single BZI N1 HN1 single BZI C2 N3 double BZI C2 H2 single BZI N3 C3A single BZI C3A C4 double BZI C3A C7A single BZI C4 C5 single BZI C4 H4 single BZI C5 C6 double BZI C5 H5 single BZI C6 C7 single BZI C6 H6 single BZI C7 C7A double BZI C7 H7 single # data_comp_BZO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BZO C1 C . 0.000 BZO O1 O . 0.000 BZO O2 O . 0.000 BZO C2 C . 0.000 BZO C3 C . 0.000 BZO C4 C . 0.000 BZO C5 C . 0.000 BZO C6 C . 0.000 BZO C7 C . 0.000 BZO C8 C . 0.000 BZO H21 H . 0.000 BZO H22 H . 0.000 BZO H4 H . 0.000 BZO H5 H . 0.000 BZO H6 H . 0.000 BZO H7 H . 0.000 BZO H8 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BZO C1 O1 double BZO C1 O2 single BZO O2 C2 single BZO C2 C3 single BZO C2 H21 single BZO C2 H22 single BZO C3 C4 double BZO C3 C8 single BZO C4 C5 single BZO C4 H4 single BZO C5 C6 double BZO C5 H5 single BZO C6 C7 single BZO C6 H6 single BZO C7 C8 double BZO C7 H7 single BZO C8 H8 single # data_comp_BZP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BZP N1 N . 0.000 BZP C1 C . 0.000 BZP O1 O . 0.000 BZP O2 O . 0.000 BZP C2 C . 0.000 BZP C3 C . 0.000 BZP N4 N . 0.000 BZP C5 C . 0.000 BZP C6 C . 0.000 BZP HO2 H . 0.000 BZP H21 H . 0.000 BZP H22 H . 0.000 BZP H31 H . 0.000 BZP H32 H . 0.000 BZP HN4 H . 0.000 BZP H51 H . 0.000 BZP H52 H . 0.000 BZP H61 H . 0.000 BZP H62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BZP N1 C2 single BZP N1 C6 single BZP N1 C1 single BZP C1 O1 double BZP C1 O2 single BZP O2 HO2 single BZP C2 C3 single BZP C2 H21 single BZP C2 H22 single BZP C3 N4 single BZP C3 H31 single BZP C3 H32 single BZP N4 C5 single BZP N4 HN4 single BZP C5 C6 single BZP C5 H51 single BZP C5 H52 single BZP C6 H61 single BZP C6 H62 single # data_comp_BZS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BZS C1 C . 0.000 BZS C2 C . 0.000 BZS CA C . 0.000 BZS C C . 0.000 BZS CB C . 0.000 BZS CG C . 0.000 BZS CD1 C . 0.000 BZS CD2 C . 0.000 BZS CE1 C . 0.000 BZS CE2 C . 0.000 BZS CZ C . 0.000 BZS O1 O . 0.000 BZS O2 O . 0.000 BZS O3 O . 0.000 BZS O4 O . 0.000 BZS H21 H . 0.000 BZS H22 H . 0.000 BZS HA H . 0.000 BZS HB1 H . 0.000 BZS HB2 H . 0.000 BZS HD1 H . 0.000 BZS HD2 H . 0.000 BZS HE1 H . 0.000 BZS HE2 H . 0.000 BZS HZ H . 0.000 BZS HO2 H . 0.000 BZS HO4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BZS C1 C2 single BZS C1 O1 double BZS C1 O2 single BZS C2 CA single BZS C2 H21 single BZS C2 H22 single BZS CA C single BZS CA CB single BZS CA HA single BZS C O3 double BZS C O4 single BZS CB CG single BZS CB HB1 single BZS CB HB2 single BZS CG CD1 double BZS CG CD2 single BZS CD1 CE1 single BZS CD1 HD1 single BZS CD2 CE2 double BZS CD2 HD2 single BZS CE1 CZ double BZS CE1 HE1 single BZS CE2 CZ single BZS CE2 HE2 single BZS CZ HZ single BZS O2 HO2 single BZS O4 HO4 single # data_comp_C20 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge C20 C1 C . 0.000 C20 C2 C . 0.000 C20 O3 O . 0.000 C20 N4 N . 0.000 C20 C5 C . 0.000 C20 C6 C . 0.000 C20 C7 C . 0.000 C20 C8 C . 0.000 C20 C9 C . 0.000 C20 O10 O . 0.000 C20 N11 N . 0.000 C20 C12 C . 0.000 C20 C13 C . 0.000 C20 C14 C . 0.000 C20 C15 C . 0.000 C20 C16 C . 0.000 C20 C17 C . 0.000 C20 C18 C . 0.000 C20 C19 C . 0.000 C20 C20 C . 0.000 C20 O21 O . 0.000 C20 C22 C . 0.000 C20 N23 N . 0.000 C20 C24 C . 0.000 C20 C25 C . 0.000 C20 C26 C . 0.000 C20 C27 C . 0.000 C20 C28 C . 0.000 C20 C29 C . 0.000 C20 C30 C . 0.000 C20 N31 N . 0.000 C20 C32 C . 0.000 C20 O33 O . 0.000 C20 C34 C . 0.000 C20 N35 N . 0.000 C20 C36 C . 0.000 C20 C37 C . 0.000 C20 C38 C . 0.000 C20 C39 C . 0.000 C20 O40 O . 0.000 C20 C41 C . 0.000 C20 H11 H . 0.000 C20 H12 H . 0.000 C20 H13 H . 0.000 C20 HN4 H . 0.000 C20 H5 H . 0.000 C20 H6 H . 0.000 C20 H71 H . 0.000 C20 H72 H . 0.000 C20 H73 H . 0.000 C20 H81 H . 0.000 C20 H82 H . 0.000 C20 H83 H . 0.000 C20 HN1 H . 0.000 C20 H_12 H . 0.000 C20 H131 H . 0.000 C20 H132 H . 0.000 C20 H15 H . 0.000 C20 H16 H . 0.000 C20 H17 H . 0.000 C20 H18 H . 0.000 C20 H19 H . 0.000 C20 H20 H . 0.000 C20 HO1 H . 0.000 C20 H221 H . 0.000 C20 H222 H . 0.000 C20 H241 H . 0.000 C20 H242 H . 0.000 C20 H25 H . 0.000 C20 H261 H . 0.000 C20 H262 H . 0.000 C20 H271 H . 0.000 C20 H272 H . 0.000 C20 H281 H . 0.000 C20 H282 H . 0.000 C20 H291 H . 0.000 C20 H292 H . 0.000 C20 H301 H . 0.000 C20 H302 H . 0.000 C20 HN3 H . 0.000 C20 H34 H . 0.000 C20 HN5 H . 0.000 C20 H36 H . 0.000 C20 H371 H . 0.000 C20 H372 H . 0.000 C20 H373 H . 0.000 C20 H381 H . 0.000 C20 H382 H . 0.000 C20 H383 H . 0.000 C20 H411 H . 0.000 C20 H412 H . 0.000 C20 H413 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type C20 C1 C2 single C20 C1 H11 single C20 C1 H12 single C20 C1 H13 single C20 C2 O3 double C20 C2 N4 single C20 N4 C5 single C20 N4 HN4 single C20 C5 C6 single C20 C5 C9 single C20 C5 H5 single C20 C6 C7 single C20 C6 C8 single C20 C6 H6 single C20 C7 H71 single C20 C7 H72 single C20 C7 H73 single C20 C8 H81 single C20 C8 H82 single C20 C8 H83 single C20 C9 O10 double C20 C9 N11 single C20 N11 C12 single C20 N11 HN1 single C20 C12 C13 single C20 C12 C20 single C20 C12 H_12 single C20 C13 C14 single C20 C13 H131 single C20 C13 H132 single C20 C14 C15 double C20 C14 C19 single C20 C15 C16 single C20 C15 H15 single C20 C16 C17 double C20 C16 H16 single C20 C17 C18 single C20 C17 H17 single C20 C18 C19 double C20 C18 H18 single C20 C19 H19 single C20 C20 O21 single C20 C20 C22 single C20 C20 H20 single C20 O21 HO1 single C20 C22 N23 single C20 C22 H221 single C20 C22 H222 single C20 N23 C24 single C20 N23 N31 single C20 C24 C25 single C20 C24 H241 single C20 C24 H242 single C20 C25 C26 single C20 C25 C30 single C20 C25 H25 single C20 C26 C27 single C20 C26 H261 single C20 C26 H262 single C20 C27 C28 single C20 C27 H271 single C20 C27 H272 single C20 C28 C29 single C20 C28 H281 single C20 C28 H282 single C20 C29 C30 single C20 C29 H291 single C20 C29 H292 single C20 C30 H301 single C20 C30 H302 single C20 N31 C32 single C20 N31 HN3 single C20 C32 O33 double C20 C32 C34 single C20 C34 N35 single C20 C34 C36 single C20 C34 H34 single C20 N35 C39 single C20 N35 HN5 single C20 C36 C37 single C20 C36 C38 single C20 C36 H36 single C20 C37 H371 single C20 C37 H372 single C20 C37 H373 single C20 C38 H381 single C20 C38 H382 single C20 C38 H383 single C20 C39 O40 double C20 C39 C41 single C20 C41 H411 single C20 C41 H412 single C20 C41 H413 single # data_comp_C2F # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge C2F N1 N . 0.000 C2F C2 C . 0.000 C2F NA2 N . 0.000 C2F N3 N . 0.000 C2F C4 C . 0.000 C2F O4 O . 0.000 C2F C4A C . 0.000 C2F N5 N . 0.000 C2F C6 C . 0.000 C2F C7 C . 0.000 C2F N8 N . 0.000 C2F C8A C . 0.000 C2F C9 C . 0.000 C2F N10 N . 0.000 C2F C11 C . 0.000 C2F C12 C . 0.000 C2F C13 C . 0.000 C2F C14 C . 0.000 C2F C15 C . 0.000 C2F C16 C . 0.000 C2F C17 C . 0.000 C2F C C . 0.000 C2F O O . 0.000 C2F N N . 0.000 C2F CA C . 0.000 C2F CB C . 0.000 C2F CG C . 0.000 C2F CD C . 0.000 C2F OE1 O . 0.000 C2F OE2 O . 0.000 C2F CT C . 0.000 C2F O1 O . 0.000 C2F O2 O . 0.000 C2F HN21 H . 0.000 C2F HN22 H . 0.000 C2F HN3 H . 0.000 C2F H6 H . 0.000 C2F H71 H . 0.000 C2F H72 H . 0.000 C2F HN8 H . 0.000 C2F H91 H . 0.000 C2F H92 H . 0.000 C2F HN1 H . 0.000 C2F H111 H . 0.000 C2F H112 H . 0.000 C2F H113 H . 0.000 C2F H13 H . 0.000 C2F H14 H . 0.000 C2F H16 H . 0.000 C2F H17 H . 0.000 C2F HN H . 0.000 C2F HA H . 0.000 C2F HB1 H . 0.000 C2F HB2 H . 0.000 C2F HG1 H . 0.000 C2F HG2 H . 0.000 C2F HOE2 H . 0.000 C2F HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type C2F N1 C2 double C2F N1 C8A single C2F C2 NA2 single C2F C2 N3 single C2F NA2 HN21 single C2F NA2 HN22 single C2F N3 C4 single C2F N3 HN3 single C2F C4 O4 double C2F C4 C4A single C2F C4A N5 single C2F C4A C8A double C2F N5 C6 single C2F N5 C11 single C2F C6 C7 single C2F C6 C9 single C2F C6 H6 single C2F C7 N8 single C2F C7 H71 single C2F C7 H72 single C2F N8 C8A single C2F N8 HN8 single C2F C9 N10 single C2F C9 H91 single C2F C9 H92 single C2F N10 C15 single C2F N10 HN1 single C2F C11 H111 single C2F C11 H112 single C2F C11 H113 single C2F C12 C13 double C2F C12 C17 single C2F C12 C single C2F C13 C14 single C2F C13 H13 single C2F C14 C15 double C2F C14 H14 single C2F C15 C16 single C2F C16 C17 double C2F C16 H16 single C2F C17 H17 single C2F C O double C2F C N single C2F N CA single C2F N HN single C2F CA CB single C2F CA CT single C2F CA HA single C2F CB CG single C2F CB HB1 single C2F CB HB2 single C2F CG CD single C2F CG HG1 single C2F CG HG2 single C2F CD OE1 double C2F CD OE2 single C2F OE2 HOE2 single C2F CT O1 double C2F CT O2 single C2F O2 HO2 single # data_comp_C2P # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge C2P N1 N . 0.000 C2P C2 C . 0.000 C2P N3 N . 0.000 C2P C4 C . 0.000 C2P C5 C . 0.000 C2P C6 C . 0.000 C2P O2 O . 0.000 C2P N4 N . 0.000 C2P C1* C . 0.000 C2P C2* C . 0.000 C2P O2* O . 0.000 C2P C3* C . 0.000 C2P C4* C . 0.000 C2P O4* O . 0.000 C2P O3* O . 0.000 C2P C5* C . 0.000 C2P O5* O . 0.000 C2P P P . 0.000 C2P O1P O . 0.000 C2P O2P O . 0.000 C2P O3P O . 0.000 C2P HN41 H . 0.000 C2P HN42 H . 0.000 C2P H5 H . 0.000 C2P H6 H . 0.000 C2P H1* H . 0.000 C2P H2* H . 0.000 C2P H3* H . 0.000 C2P HO3* H . 0.000 C2P H4* H . 0.000 C2P H5*1 H . 0.000 C2P H5*2 H . 0.000 C2P HO5* H . 0.000 C2P HOP2 H . 0.000 C2P HOP3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type C2P N1 C2 single C2P N1 C6 single C2P N1 C1* single C2P C2 N3 single C2P C2 O2 double C2P N3 C4 double C2P C4 C5 single C2P C4 N4 single C2P C5 C6 double C2P C5 H5 single C2P C6 H6 single C2P N4 HN41 single C2P N4 HN42 single C2P C1* C2* single C2P C1* O4* single C2P C1* H1* single C2P C2* C3* single C2P C2* O2* single C2P C2* H2* single C2P O2* P single C2P C3* C4* single C2P C3* O3* single C2P C3* H3* single C2P C4* O4* single C2P C4* C5* single C2P C4* H4* single C2P O3* HO3* single C2P C5* O5* single C2P C5* H5*1 single C2P C5* H5*2 single C2P O5* HO5* single C2P P O1P double C2P P O2P single C2P P O3P single C2P O2P HOP2 single C2P O3P HOP3 single # data_comp_C3P # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge C3P P P . 0.000 C3P O1P O . 0.000 C3P O2P O . 0.000 C3P O3P O . 0.000 C3P O5* O . 0.000 C3P C5* C . 0.000 C3P C4* C . 0.000 C3P O4* O . 0.000 C3P C3* C . 0.000 C3P O3* O . 0.000 C3P C2* C . 0.000 C3P O2* O . 0.000 C3P C1* C . 0.000 C3P N1 N . 0.000 C3P C2 C . 0.000 C3P N3 N . 0.000 C3P C4 C . 0.000 C3P C5 C . 0.000 C3P C6 C . 0.000 C3P O2 O . 0.000 C3P N4 N . 0.000 C3P HOP2 H . 0.000 C3P HOP3 H . 0.000 C3P H5*1 H . 0.000 C3P H5*2 H . 0.000 C3P HO5* H . 0.000 C3P H4* H . 0.000 C3P H3* H . 0.000 C3P H2*1 H . 0.000 C3P HO2* H . 0.000 C3P H1* H . 0.000 C3P HN41 H . 0.000 C3P HN42 H . 0.000 C3P H5 H . 0.000 C3P H6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type C3P P O1P double C3P P O2P single C3P P O3P single C3P P O3* single C3P O2P HOP2 single C3P O3P HOP3 single C3P O5* C5* single C3P O5* HO5* single C3P C5* C4* single C3P C5* H5*1 single C3P C5* H5*2 single C3P C4* C3* single C3P C4* O4* single C3P C4* H4* single C3P O4* C1* single C3P C3* C2* single C3P C3* O3* single C3P C3* H3* single C3P C2* C1* single C3P C2* O2* single C3P C2* H2*1 single C3P O2* HO2* single C3P C1* N1 single C3P C1* H1* single C3P N1 C2 single C3P N1 C6 single C3P C2 N3 single C3P C2 O2 double C3P N3 C4 double C3P C4 C5 single C3P C4 N4 single C3P C5 C6 double C3P C5 H5 single C3P C6 H6 single C3P N4 HN41 single C3P N4 HN42 single # data_comp_C3X # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge C3X C1 C . 0.000 C3X C2 C . 0.000 C3X C3 C . 0.000 C3X C4 C . 0.000 C3X C5 C . 0.000 C3X O1 O . 0.000 C3X O2 O . 0.000 C3X O3 O . 0.000 C3X O4 O . 0.000 C3X O5 O . 0.000 C3X 'C1'' C . 0.000 C3X 'C2'' C . 0.000 C3X 'C3'' C . 0.000 C3X 'O'' O . 0.000 C3X H1 H . 0.000 C3X H2 H . 0.000 C3X H3 H . 0.000 C3X H4 H . 0.000 C3X H51 H . 0.000 C3X H52 H . 0.000 C3X HO2 H . 0.000 C3X HO3 H . 0.000 C3X HO4 H . 0.000 C3X 'H1'1' H . 0.000 C3X 'H1'2' H . 0.000 C3X 'H2'' H . 0.000 C3X 'H3'1' H . 0.000 C3X 'H3'2' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type C3X C1 C2 single C3X C1 O1 single C3X C1 O5 single C3X C1 H1 single C3X C2 C3 single C3X C2 O2 single C3X C2 H2 single C3X C3 C4 single C3X C3 O3 single C3X C3 H3 single C3X C4 C5 single C3X C4 O4 single C3X C4 H4 single C3X C5 O5 single C3X C5 H51 single C3X C5 H52 single C3X O1 'C1'' single C3X O2 HO2 single C3X O3 HO3 single C3X O4 HO4 single C3X 'C1'' 'C2'' single C3X 'C1'' 'H1'1' single C3X 'C1'' 'H1'2' single C3X 'C2'' 'C3'' single C3X 'C2'' 'O'' single C3X 'C2'' 'H2'' single C3X 'C3'' 'O'' single C3X 'C3'' 'H3'1' single C3X 'C3'' 'H3'2' single # data_comp_C4X # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge C4X C1 C . 0.000 C4X C2 C . 0.000 C4X C3 C . 0.000 C4X C4 C . 0.000 C4X C5 C . 0.000 C4X O1 O . 0.000 C4X O2 O . 0.000 C4X O3 O . 0.000 C4X O4 O . 0.000 C4X O5 O . 0.000 C4X 'C1'' C . 0.000 C4X 'C2'' C . 0.000 C4X 'C3'' C . 0.000 C4X 'C4'' C . 0.000 C4X 'O'' O . 0.000 C4X H1 H . 0.000 C4X H2 H . 0.000 C4X H3 H . 0.000 C4X H4 H . 0.000 C4X H51 H . 0.000 C4X H52 H . 0.000 C4X HO2 H . 0.000 C4X HO3 H . 0.000 C4X HO4 H . 0.000 C4X 'H1'1' H . 0.000 C4X 'H1'2' H . 0.000 C4X 'H2'1' H . 0.000 C4X 'H2'2' H . 0.000 C4X 'H3'' H . 0.000 C4X 'H4'1' H . 0.000 C4X 'H4'2' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type C4X C1 C2 single C4X C1 O1 single C4X C1 O5 single C4X C1 H1 single C4X C2 C3 single C4X C2 O2 single C4X C2 H2 single C4X C3 C4 single C4X C3 O3 single C4X C3 H3 single C4X C4 C5 single C4X C4 O4 single C4X C4 H4 single C4X C5 O5 single C4X C5 H51 single C4X C5 H52 single C4X O1 'C1'' single C4X O2 HO2 single C4X O3 HO3 single C4X O4 HO4 single C4X 'C1'' 'C2'' single C4X 'C1'' 'H1'1' single C4X 'C1'' 'H1'2' single C4X 'C2'' 'C3'' single C4X 'C2'' 'H2'1' single C4X 'C2'' 'H2'2' single C4X 'C3'' 'C4'' single C4X 'C3'' 'O'' single C4X 'C3'' 'H3'' single C4X 'C4'' 'O'' single C4X 'C4'' 'H4'1' single C4X 'C4'' 'H4'2' single # data_comp_C5C # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge C5C N N . 0.000 C5C CA C . 0.000 C5C C C . 0.000 C5C O O . 0.000 C5C CB C . 0.000 C5C SG S . 0.000 C5C SD S . 0.000 C5C C1 C . 0.000 C5C C2 C . 0.000 C5C C3 C . 0.000 C5C C4 C . 0.000 C5C C5 C . 0.000 C5C OXT O . 0.000 C5C HN1 H . 0.000 C5C HN2 H . 0.000 C5C HA H . 0.000 C5C HB1 H . 0.000 C5C HB2 H . 0.000 C5C H1 H . 0.000 C5C H21 H . 0.000 C5C H22 H . 0.000 C5C H31 H . 0.000 C5C H32 H . 0.000 C5C H41 H . 0.000 C5C H42 H . 0.000 C5C H51 H . 0.000 C5C H52 H . 0.000 C5C HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type C5C N CA single C5C N HN1 single C5C N HN2 single C5C CA C single C5C CA CB single C5C CA HA single C5C C O double C5C C OXT single C5C CB SG single C5C CB HB1 single C5C CB HB2 single C5C SG SD single C5C SD C1 single C5C C1 C2 single C5C C1 C5 single C5C C1 H1 single C5C C2 C3 single C5C C2 H21 single C5C C2 H22 single C5C C3 C4 single C5C C3 H31 single C5C C3 H32 single C5C C4 C5 single C5C C4 H41 single C5C C4 H42 single C5C C5 H51 single C5C C5 H52 single C5C OXT HXT single # data_comp_C5P # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge C5P O3P O . 0.000 C5P P P . 0.000 C5P O1P O . 0.000 C5P O2P O . 0.000 C5P O5* O . 0.000 C5P C5* C . 0.000 C5P C4* C . 0.000 C5P O4* O . 0.000 C5P C3* C . 0.000 C5P O3* O . 0.000 C5P C2* C . 0.000 C5P O2* O . 0.000 C5P C1* C . 0.000 C5P N1 N . 0.000 C5P C2 C . 0.000 C5P N3 N . 0.000 C5P C4 C . 0.000 C5P C5 C . 0.000 C5P C6 C . 0.000 C5P O2 O . 0.000 C5P N4 N . 0.000 C5P HOP2 H . 0.000 C5P HOP3 H . 0.000 C5P H5*1 H . 0.000 C5P H5*2 H . 0.000 C5P HO3* H . 0.000 C5P H4* H . 0.000 C5P H3* H . 0.000 C5P H2*1 H . 0.000 C5P HO2* H . 0.000 C5P H1* H . 0.000 C5P HN41 H . 0.000 C5P HN42 H . 0.000 C5P H5 H . 0.000 C5P H6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type C5P O3P P single C5P O3P HOP3 single C5P P O1P double C5P P O2P single C5P P O5* single C5P O2P HOP2 single C5P O5* C5* single C5P C5* C4* single C5P C5* H5*1 single C5P C5* H5*2 single C5P C4* C3* single C5P C4* O4* single C5P C4* H4* single C5P O4* C1* single C5P C3* C2* single C5P C3* O3* single C5P C3* H3* single C5P O3* HO3* single C5P C2* C1* single C5P C2* O2* single C5P C2* H2*1 single C5P O2* HO2* single C5P C1* N1 single C5P C1* H1* single C5P N1 C2 single C5P N1 C6 single C5P C2 N3 single C5P C2 O2 double C5P N3 C4 double C5P C4 C5 single C5P C4 N4 single C5P C5 C6 double C5P C5 H5 single C5P C6 H6 single C5P N4 HN41 single C5P N4 HN42 single # data_comp_C5X # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge C5X C1 C . 0.000 C5X C2 C . 0.000 C5X C3 C . 0.000 C5X C4 C . 0.000 C5X C5 C . 0.000 C5X O1 O . 0.000 C5X O2 O . 0.000 C5X O3 O . 0.000 C5X O4 O . 0.000 C5X O5 O . 0.000 C5X 'C1'' C . 0.000 C5X 'C2'' C . 0.000 C5X 'C3'' C . 0.000 C5X 'C4'' C . 0.000 C5X 'C5'' C . 0.000 C5X 'O'' O . 0.000 C5X H1 H . 0.000 C5X H2 H . 0.000 C5X H3 H . 0.000 C5X H4 H . 0.000 C5X H51 H . 0.000 C5X H52 H . 0.000 C5X HO2 H . 0.000 C5X HO3 H . 0.000 C5X HO4 H . 0.000 C5X 'H1'1' H . 0.000 C5X 'H1'2' H . 0.000 C5X 'H2'1' H . 0.000 C5X 'H2'2' H . 0.000 C5X 'H3'1' H . 0.000 C5X 'H3'2' H . 0.000 C5X 'H4'' H . 0.000 C5X 'H5'1' H . 0.000 C5X 'H5'2' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type C5X C1 C2 single C5X C1 O1 single C5X C1 O5 single C5X C1 H1 single C5X C2 C3 single C5X C2 O2 single C5X C2 H2 single C5X C3 C4 single C5X C3 O3 single C5X C3 H3 single C5X C4 C5 single C5X C4 O4 single C5X C4 H4 single C5X C5 O5 single C5X C5 H51 single C5X C5 H52 single C5X O1 'C1'' single C5X O2 HO2 single C5X O3 HO3 single C5X O4 HO4 single C5X 'C1'' 'C2'' single C5X 'C1'' 'H1'1' single C5X 'C1'' 'H1'2' single C5X 'C2'' 'C3'' single C5X 'C2'' 'H2'1' single C5X 'C2'' 'H2'2' single C5X 'C3'' 'C4'' single C5X 'C3'' 'H3'1' single C5X 'C3'' 'H3'2' single C5X 'C4'' 'C5'' single C5X 'C4'' 'O'' single C5X 'C4'' 'H4'' single C5X 'C5'' 'O'' single C5X 'C5'' 'H5'1' single C5X 'C5'' 'H5'2' single # data_comp_C60 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge C60 CS1 C . 0.000 C60 CS2 C . 0.000 C60 CS3 C . 0.000 C60 CS4 C . 0.000 C60 SS S . 0.000 C60 OS1 O . 0.000 C60 OS2 O . 0.000 C60 CNF C . 0.000 C60 CAF C . 0.000 C60 CBF C . 0.000 C60 C1F C . 0.000 C60 C2F C . 0.000 C60 C3F C . 0.000 C60 C4F C . 0.000 C60 C5F C . 0.000 C60 C6F C . 0.000 C60 CF C . 0.000 C60 OF O . 0.000 C60 NH N . 0.000 C60 CAH C . 0.000 C60 CBH C . 0.000 C60 C1H C . 0.000 C60 N1H N . 0.000 C60 C2H C . 0.000 C60 N2H N . 0.000 C60 C3H C . 0.000 C60 CH C . 0.000 C60 OH O . 0.000 C60 NC N . 0.000 C60 CAC C . 0.000 C60 CBC C . 0.000 C60 C1C C . 0.000 C60 C2C C . 0.000 C60 C3C C . 0.000 C60 C4C C . 0.000 C60 C5C C . 0.000 C60 C6C C . 0.000 C60 CC C . 0.000 C60 OC O . 0.000 C60 CNV C . 0.000 C60 CAV C . 0.000 C60 CBV C . 0.000 C60 C1V C . 0.000 C60 C2V C . 0.000 C60 CV C . 0.000 C60 OV O . 0.000 C60 NT N . 0.000 C60 C1T C . 0.000 C60 C2T C . 0.000 C60 C3T C . 0.000 C60 C4T C . 0.000 C60 HS21 H . 0.000 C60 HS22 H . 0.000 C60 HS23 H . 0.000 C60 HS31 H . 0.000 C60 HS32 H . 0.000 C60 HS33 H . 0.000 C60 HS41 H . 0.000 C60 HS42 H . 0.000 C60 HS43 H . 0.000 C60 HNF1 H . 0.000 C60 HNF2 H . 0.000 C60 HAF H . 0.000 C60 HBF1 H . 0.000 C60 HBF2 H . 0.000 C60 H2F H . 0.000 C60 H3F H . 0.000 C60 H4F H . 0.000 C60 H5F H . 0.000 C60 H6F H . 0.000 C60 HNH H . 0.000 C60 HAH H . 0.000 C60 HBH1 H . 0.000 C60 HBH2 H . 0.000 C60 H2H H . 0.000 C60 HNH1 H . 0.000 C60 H3H H . 0.000 C60 HNC H . 0.000 C60 HAC H . 0.000 C60 HBC1 H . 0.000 C60 HBC2 H . 0.000 C60 H1C H . 0.000 C60 H2C1 H . 0.000 C60 H2C2 H . 0.000 C60 H3C1 H . 0.000 C60 H3C2 H . 0.000 C60 H4C1 H . 0.000 C60 H4C2 H . 0.000 C60 H5C1 H . 0.000 C60 H5C2 H . 0.000 C60 H6C1 H . 0.000 C60 H6C2 H . 0.000 C60 HNV1 H . 0.000 C60 HNV2 H . 0.000 C60 HAV H . 0.000 C60 HBV H . 0.000 C60 H1V1 H . 0.000 C60 H1V2 H . 0.000 C60 H1V3 H . 0.000 C60 H2V1 H . 0.000 C60 H2V2 H . 0.000 C60 H2V3 H . 0.000 C60 HNT H . 0.000 C60 H1T1 H . 0.000 C60 H1T2 H . 0.000 C60 H2T1 H . 0.000 C60 H2T2 H . 0.000 C60 H3T1 H . 0.000 C60 H3T2 H . 0.000 C60 H4T1 H . 0.000 C60 H4T2 H . 0.000 C60 H4T3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type C60 CS1 CS2 single C60 CS1 CS3 single C60 CS1 CS4 single C60 CS1 SS single C60 CS2 HS21 single C60 CS2 HS22 single C60 CS2 HS23 single C60 CS3 HS31 single C60 CS3 HS32 single C60 CS3 HS33 single C60 CS4 HS41 single C60 CS4 HS42 single C60 CS4 HS43 single C60 SS CNF single C60 SS OS1 double C60 SS OS2 double C60 CNF CAF single C60 CNF HNF1 single C60 CNF HNF2 single C60 CAF CBF single C60 CAF CF single C60 CAF HAF single C60 CBF C1F single C60 CBF HBF1 single C60 CBF HBF2 single C60 C1F C2F double C60 C1F C6F single C60 C2F C3F single C60 C2F H2F single C60 C3F C4F double C60 C3F H3F single C60 C4F C5F single C60 C4F H4F single C60 C5F C6F double C60 C5F H5F single C60 C6F H6F single C60 CF OF double C60 CF NH single C60 NH CAH single C60 NH HNH single C60 CAH CBH single C60 CAH CH single C60 CAH HAH single C60 CBH C1H single C60 CBH HBH1 single C60 CBH HBH2 single C60 C1H C2H double C60 C1H N1H single C60 N1H C3H single C60 N1H HNH1 single C60 C2H N2H single C60 C2H H2H single C60 N2H C3H double C60 C3H H3H single C60 CH NC single C60 CH OH double C60 NC CAC single C60 NC HNC single C60 CAC CBC single C60 CAC CC single C60 CAC HAC single C60 CBC C1C single C60 CBC HBC1 single C60 CBC HBC2 single C60 C1C C2C single C60 C1C C6C single C60 C1C H1C single C60 C2C C3C single C60 C2C H2C1 single C60 C2C H2C2 single C60 C3C C4C single C60 C3C H3C1 single C60 C3C H3C2 single C60 C4C C5C single C60 C4C H4C1 single C60 C4C H4C2 single C60 C5C C6C single C60 C5C H5C1 single C60 C5C H5C2 single C60 C6C H6C1 single C60 C6C H6C2 single C60 CC CNV single C60 CC OC double C60 CNV CAV single C60 CNV HNV1 single C60 CNV HNV2 single C60 CAV CV single C60 CAV CBV single C60 CAV HAV single C60 CBV C1V single C60 CBV C2V single C60 CBV HBV single C60 C1V H1V1 single C60 C1V H1V2 single C60 C1V H1V3 single C60 C2V H2V1 single C60 C2V H2V2 single C60 C2V H2V3 single C60 CV NT single C60 CV OV double C60 NT C1T single C60 NT HNT single C60 C1T C2T single C60 C1T H1T1 single C60 C1T H1T2 single C60 C2T C3T single C60 C2T H2T1 single C60 C2T H2T2 single C60 C3T C4T single C60 C3T H3T1 single C60 C3T H3T2 single C60 C4T H4T1 single C60 C4T H4T2 single C60 C4T H4T3 single # data_comp_C6C # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge C6C N N . 0.000 C6C CA C . 0.000 C6C C C . 0.000 C6C O O . 0.000 C6C CB C . 0.000 C6C SG S . 0.000 C6C SD S . 0.000 C6C C1 C . 0.000 C6C C2 C . 0.000 C6C C3 C . 0.000 C6C C4 C . 0.000 C6C C5 C . 0.000 C6C C6 C . 0.000 C6C OXT O . 0.000 C6C HN1 H . 0.000 C6C HN2 H . 0.000 C6C HA H . 0.000 C6C HB1 H . 0.000 C6C HB2 H . 0.000 C6C H1 H . 0.000 C6C H21 H . 0.000 C6C H22 H . 0.000 C6C H31 H . 0.000 C6C H32 H . 0.000 C6C H41 H . 0.000 C6C H42 H . 0.000 C6C H51 H . 0.000 C6C H52 H . 0.000 C6C H61 H . 0.000 C6C H62 H . 0.000 C6C HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type C6C N CA single C6C N HN1 single C6C N HN2 single C6C CA C single C6C CA CB single C6C CA HA single C6C C O double C6C C OXT single C6C CB SG single C6C CB HB1 single C6C CB HB2 single C6C SG SD single C6C SD C1 single C6C C1 C2 single C6C C1 C6 single C6C C1 H1 single C6C C2 C3 single C6C C2 H21 single C6C C2 H22 single C6C C3 C4 single C6C C3 H31 single C6C C3 H32 single C6C C4 C5 single C6C C4 H41 single C6C C4 H42 single C6C C5 C6 single C6C C5 H51 single C6C C5 H52 single C6C C6 H61 single C6C C6 H62 single C6C OXT HXT single # data_comp_C78 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge C78 N1 N . 0.000 C78 C2 C . 0.000 C78 C3 C . 0.000 C78 C4 C . 0.000 C78 C5 C . 0.000 C78 C7 C . 0.000 C78 C6 C . 0.000 C78 C8 C . 0.000 C78 O9 O . 0.000 C78 C10 C . 0.000 C78 O11 O . 0.000 C78 N12 N . 0.000 C78 C13 C . 0.000 C78 C14 C . 0.000 C78 C15 C . 0.000 C78 C16 C . 0.000 C78 C17 C . 0.000 C78 C18 C . 0.000 C78 C19 C . 0.000 C78 C20 C . 0.000 C78 C21 C . 0.000 C78 O22 O . 0.000 C78 O23 O . 0.000 C78 P24 P . 0.000 C78 O25 O . 0.000 C78 O26 O . 0.000 C78 O27 O . 0.000 C78 N28 N . 0.000 C78 C29 C . 0.000 C78 C30 C . 0.000 C78 C31 C . 0.000 C78 C32 C . 0.000 C78 C33 C . 0.000 C78 C34 C . 0.000 C78 C35 C . 0.000 C78 O36 O . 0.000 C78 N37 N . 0.000 C78 C38 C . 0.000 C78 C39 C . 0.000 C78 C40 C . 0.000 C78 C41 C . 0.000 C78 C42 C . 0.000 C78 C43 C . 0.000 C78 C44 C . 0.000 C78 N45 N . 0.000 C78 O46 O . 0.000 C78 HN11 H . 0.000 C78 HN12 H . 0.000 C78 HC31 H . 0.000 C78 HC41 H . 0.000 C78 HC51 H . 0.000 C78 HC61 H . 0.000 C78 HC81 H . 0.000 C78 HC82 H . 0.000 C78 H121 H . 0.000 C78 H131 H . 0.000 C78 H141 H . 0.000 C78 H142 H . 0.000 C78 H161 H . 0.000 C78 H171 H . 0.000 C78 H181 H . 0.000 C78 H191 H . 0.000 C78 H251 H . 0.000 C78 H271 H . 0.000 C78 H281 H . 0.000 C78 H301 H . 0.000 C78 H302 H . 0.000 C78 H311 H . 0.000 C78 H312 H . 0.000 C78 H321 H . 0.000 C78 H322 H . 0.000 C78 H331 H . 0.000 C78 H332 H . 0.000 C78 H341 H . 0.000 C78 H342 H . 0.000 C78 H371 H . 0.000 C78 H381 H . 0.000 C78 H391 H . 0.000 C78 H392 H . 0.000 C78 H401 H . 0.000 C78 H402 H . 0.000 C78 H411 H . 0.000 C78 H412 H . 0.000 C78 H421 H . 0.000 C78 H422 H . 0.000 C78 H431 H . 0.000 C78 H451 H . 0.000 C78 H452 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type C78 N1 C2 single C78 N1 HN11 single C78 N1 HN12 single C78 C2 C3 double C78 C2 C6 single C78 C3 C4 single C78 C3 HC31 single C78 C4 C5 double C78 C4 HC41 single C78 C5 C7 single C78 C5 HC51 single C78 C7 C6 double C78 C7 C8 single C78 C6 HC61 single C78 C8 O9 single C78 C8 HC81 single C78 C8 HC82 single C78 O9 C10 single C78 C10 O11 double C78 C10 N12 single C78 N12 C13 single C78 N12 H121 single C78 C13 C14 single C78 C13 C21 single C78 C13 H131 single C78 C14 C15 single C78 C14 H141 single C78 C14 H142 single C78 C15 C16 double C78 C15 C18 single C78 C16 C17 single C78 C16 H161 single C78 C17 C20 double C78 C17 H171 single C78 C18 C19 double C78 C18 H181 single C78 C19 C20 single C78 C19 H191 single C78 C20 O23 single C78 C21 O22 double C78 C21 N28 single C78 O23 P24 single C78 P24 O25 single C78 P24 O26 double C78 P24 O27 single C78 O25 H251 single C78 O27 H271 single C78 N28 C29 single C78 N28 H281 single C78 C29 C30 single C78 C29 C34 single C78 C29 C35 single C78 C30 C31 single C78 C30 H301 single C78 C30 H302 single C78 C31 C32 single C78 C31 H311 single C78 C31 H312 single C78 C32 C33 single C78 C32 H321 single C78 C32 H322 single C78 C33 C34 single C78 C33 H331 single C78 C33 H332 single C78 C34 H341 single C78 C34 H342 single C78 C35 O36 double C78 C35 N37 single C78 N37 C38 single C78 N37 H371 single C78 C38 C39 single C78 C38 C43 single C78 C38 H381 single C78 C39 C40 single C78 C39 H391 single C78 C39 H392 single C78 C40 C41 single C78 C40 H401 single C78 C40 H402 single C78 C41 C42 single C78 C41 H411 single C78 C41 H412 single C78 C42 C43 single C78 C42 H421 single C78 C42 H422 single C78 C43 C44 single C78 C43 H431 single C78 C44 N45 single C78 C44 O46 double C78 N45 H451 single C78 N45 H452 single # data_comp_CAA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CAA AN1 N . 0.000 CAA AC2 C . 0.000 CAA AN3 N . 0.000 CAA AC4 C . 0.000 CAA AC5 C . 0.000 CAA AC6 C . 0.000 CAA AN6 N . 0.000 CAA AN7 N . 0.000 CAA AC8 C . 0.000 CAA AN9 N . 0.000 CAA AC1* C . 0.000 CAA AC2* C . 0.000 CAA AO2* O . 0.000 CAA AC3* C . 0.000 CAA AO3* O . 0.000 CAA AP3* P . 0.000 CAA AO7 O . 0.000 CAA AO8 O . 0.000 CAA AO9 O . 0.000 CAA AC4* C . 0.000 CAA AO4* O . 0.000 CAA AC5* C . 0.000 CAA AO5* O . 0.000 CAA AP1 P . 0.000 CAA AO1 O . 0.000 CAA AO2 O . 0.000 CAA AO3 O . 0.000 CAA AP2 P . 0.000 CAA AO4 O . 0.000 CAA AO5 O . 0.000 CAA AO6 O . 0.000 CAA PC11 C . 0.000 CAA PC12 C . 0.000 CAA PC13 C . 0.000 CAA PC14 C . 0.000 CAA PC10 C . 0.000 CAA PO10 O . 0.000 CAA PC9 C . 0.000 CAA PO9 O . 0.000 CAA PN8 N . 0.000 CAA PC7 C . 0.000 CAA PC6 C . 0.000 CAA PC5 C . 0.000 CAA PO5 O . 0.000 CAA PN4 N . 0.000 CAA PC3 C . 0.000 CAA PC2 C . 0.000 CAA PS1 S . 0.000 CAA C1 C . 0.000 CAA O1 O . 0.000 CAA C2 C . 0.000 CAA C3 C . 0.000 CAA O3 O . 0.000 CAA C4 C . 0.000 CAA AH2 H . 0.000 CAA AH61 H . 0.000 CAA AH62 H . 0.000 CAA AH8 H . 0.000 CAA AH1* H . 0.000 CAA AH2* H . 0.000 CAA AHO2 H . 0.000 CAA AH3* H . 0.000 CAA HOA8 H . 0.000 CAA HOA9 H . 0.000 CAA AH4* H . 0.000 CAA AH51 H . 0.000 CAA AH52 H . 0.000 CAA HOA2 H . 0.000 CAA HOA5 H . 0.000 CAA H121 H . 0.000 CAA H122 H . 0.000 CAA H131 H . 0.000 CAA H132 H . 0.000 CAA H133 H . 0.000 CAA H141 H . 0.000 CAA H142 H . 0.000 CAA H143 H . 0.000 CAA H10 H . 0.000 CAA HO1 H . 0.000 CAA HN8 H . 0.000 CAA H71 H . 0.000 CAA H72 H . 0.000 CAA H61 H . 0.000 CAA H62 H . 0.000 CAA HN4 H . 0.000 CAA H31 H . 0.000 CAA H32 H . 0.000 CAA H21 H . 0.000 CAA H22 H . 0.000 CAA 'H2'1' H . 0.000 CAA 'H2'2' H . 0.000 CAA 'H4'1' H . 0.000 CAA 'H4'2' H . 0.000 CAA 'H4'3' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CAA AN1 AC2 single CAA AN1 AC6 double CAA AC2 AN3 double CAA AC2 AH2 single CAA AN3 AC4 single CAA AC4 AC5 double CAA AC4 AN9 single CAA AC5 AC6 single CAA AC5 AN7 single CAA AC6 AN6 single CAA AN6 AH61 single CAA AN6 AH62 single CAA AN7 AC8 double CAA AC8 AN9 single CAA AC8 AH8 single CAA AN9 AC1* single CAA AC1* AC2* single CAA AC1* AO4* single CAA AC1* AH1* single CAA AC2* AC3* single CAA AC2* AO2* single CAA AC2* AH2* single CAA AO2* AHO2 single CAA AC3* AC4* single CAA AC3* AO3* single CAA AC3* AH3* single CAA AO3* AP3* single CAA AP3* AO7 double CAA AP3* AO8 single CAA AP3* AO9 single CAA AO8 HOA8 single CAA AO9 HOA9 single CAA AC4* AC5* single CAA AC4* AO4* single CAA AC4* AH4* single CAA AC5* AO5* single CAA AC5* AH51 single CAA AC5* AH52 single CAA AO5* AP1 single CAA AP1 AO1 double CAA AP1 AO2 single CAA AP1 AO3 single CAA AO2 HOA2 single CAA AO3 AP2 single CAA AP2 AO4 double CAA AP2 AO5 single CAA AP2 AO6 single CAA AO5 HOA5 single CAA AO6 PC12 single CAA PC11 PC10 single CAA PC11 PC12 single CAA PC11 PC13 single CAA PC11 PC14 single CAA PC12 H121 single CAA PC12 H122 single CAA PC13 H131 single CAA PC13 H132 single CAA PC13 H133 single CAA PC14 H141 single CAA PC14 H142 single CAA PC14 H143 single CAA PC10 PC9 single CAA PC10 PO10 single CAA PC10 H10 single CAA PO10 HO1 single CAA PC9 PO9 double CAA PC9 PN8 single CAA PN8 PC7 single CAA PN8 HN8 single CAA PC7 PC6 single CAA PC7 H71 single CAA PC7 H72 single CAA PC6 PC5 single CAA PC6 H61 single CAA PC6 H62 single CAA PC5 PN4 single CAA PC5 PO5 double CAA PN4 PC3 single CAA PN4 HN4 single CAA PC3 PC2 single CAA PC3 H31 single CAA PC3 H32 single CAA PC2 PS1 single CAA PC2 H21 single CAA PC2 H22 single CAA PS1 C1 single CAA C1 C2 single CAA C1 O1 double CAA C2 C3 single CAA C2 'H2'1' single CAA C2 'H2'2' single CAA C3 C4 single CAA C3 O3 double CAA C4 'H4'1' single CAA C4 'H4'2' single CAA C4 'H4'3' single # data_comp_CAB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CAB C1 C . 0.000 CAB C2 C . 0.000 CAB C3 C . 0.000 CAB C4 C . 0.000 CAB 'C4'' C . 0.000 CAB N4 N . 0.000 CAB O1 O . 0.000 CAB 'O1'' O . 0.000 CAB 'O2'' O . 0.000 CAB H1 H . 0.000 CAB H21 H . 0.000 CAB H22 H . 0.000 CAB H31 H . 0.000 CAB H32 H . 0.000 CAB H4 H . 0.000 CAB HN41 H . 0.000 CAB HN42 H . 0.000 CAB HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CAB C1 C2 single CAB C1 O1 double CAB C1 H1 single CAB C2 C3 single CAB C2 H21 single CAB C2 H22 single CAB C3 C4 single CAB C3 H31 single CAB C3 H32 single CAB C4 N4 single CAB C4 'C4'' single CAB C4 H4 single CAB 'C4'' 'O1'' double CAB 'C4'' 'O2'' single CAB N4 HN41 single CAB N4 HN42 single CAB 'O2'' HO2 single # data_comp_CAG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CAG PG P . 0.000 CAG O1G O . 0.000 CAG O2G O . 0.000 CAG O3G O . 0.000 CAG PB P . 0.000 CAG O1B O . 0.000 CAG O2B O . 0.000 CAG O3B O . 0.000 CAG PA P . 0.000 CAG O1A O . 0.000 CAG O2A O . 0.000 CAG O3A O . 0.000 CAG O5* O . 0.000 CAG C5* C . 0.000 CAG C4* C . 0.000 CAG O4* O . 0.000 CAG C3* C . 0.000 CAG O3* O . 0.000 CAG C2* C . 0.000 CAG O2* O . 0.000 CAG C1* C . 0.000 CAG N9 N . 0.000 CAG C8 C . 0.000 CAG N7 N . 0.000 CAG C5 C . 0.000 CAG C6 C . 0.000 CAG O6 O . 0.000 CAG N1 N . 0.000 CAG C2 C . 0.000 CAG N2 N . 0.000 CAG N3 N . 0.000 CAG C4 C . 0.000 CAG 'C'' C . 0.000 CAG 'CM'' C . 0.000 CAG 'C1'' C . 0.000 CAG 'C2'' C . 0.000 CAG 'N2'' N . 0.000 CAG 'O2'1' O . 0.000 CAG 'O2'2' O . 0.000 CAG 'C3'' C . 0.000 CAG 'C4'' C . 0.000 CAG 'C5'' C . 0.000 CAG 'C6'' C . 0.000 CAG HOG2 H . 0.000 CAG HOB2 H . 0.000 CAG HOA2 H . 0.000 CAG 'H'' H . 0.000 CAG HCM1 H . 0.000 CAG HCM2 H . 0.000 CAG HCM3 H . 0.000 CAG 'H3'' H . 0.000 CAG 'H4'' H . 0.000 CAG 'H5'' H . 0.000 CAG 'H6'' H . 0.000 CAG H8 H . 0.000 CAG H1 H . 0.000 CAG H21 H . 0.000 CAG H22 H . 0.000 CAG H1* H . 0.000 CAG H2* H . 0.000 CAG H3* H . 0.000 CAG H4* H . 0.000 CAG HO2 H . 0.000 CAG HO3 H . 0.000 CAG H5*1 H . 0.000 CAG H5*2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CAG PG O1G double CAG PG O2G single CAG PG O3G single CAG PG O3B single CAG O2G HOG2 single CAG O3G 'C'' single CAG PB O1B double CAG PB O2B single CAG PB O3B single CAG PB O3A single CAG O2B HOB2 single CAG PA O1A double CAG PA O2A single CAG PA O3A single CAG PA O5* single CAG O2A HOA2 single CAG O5* C5* single CAG C5* C4* single CAG C5* H5*1 single CAG C5* H5*2 single CAG C4* O4* single CAG C4* C3* single CAG C4* H4* single CAG O4* C1* single CAG C3* O3* single CAG C3* C2* single CAG C3* H3* single CAG O3* HO3 single CAG C2* O2* single CAG C2* C1* single CAG C2* H2* single CAG O2* HO2 single CAG C1* N9 single CAG C1* H1* single CAG N9 C8 single CAG N9 C4 single CAG C8 N7 double CAG C8 H8 single CAG N7 C5 single CAG C5 C6 single CAG C5 C4 double CAG C6 O6 double CAG C6 N1 single CAG N1 C2 single CAG N1 H1 single CAG C2 N2 single CAG C2 N3 double CAG N2 H21 single CAG N2 H22 single CAG N3 C4 single CAG 'C'' 'CM'' single CAG 'C'' 'C1'' single CAG 'C'' 'H'' single CAG 'CM'' HCM1 single CAG 'CM'' HCM2 single CAG 'CM'' HCM3 single CAG 'C1'' 'C2'' double CAG 'C1'' 'C6'' single CAG 'C2'' 'C3'' single CAG 'C2'' 'N2'' single CAG 'N2'' 'O2'1' double CAG 'N2'' 'O2'2' double CAG 'C3'' 'C4'' double CAG 'C3'' 'H3'' single CAG 'C4'' 'C5'' single CAG 'C4'' 'H4'' single CAG 'C5'' 'C6'' double CAG 'C5'' 'H5'' single CAG 'C6'' 'H6'' single # data_comp_CAH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CAH C1 C . 0.000 CAH C2 C . 0.000 CAH O2 O . 0.000 CAH C3 C . 0.000 CAH C4 C . 0.000 CAH C5 C . 0.000 CAH O5 O . 0.000 CAH C6 C . 0.000 CAH C7 C . 0.000 CAH C8 C . 0.000 CAH C9 C . 0.000 CAH C10 C . 0.000 CAH H31 H . 0.000 CAH H32 H . 0.000 CAH H4 H . 0.000 CAH H5 H . 0.000 CAH HO5 H . 0.000 CAH H61 H . 0.000 CAH H62 H . 0.000 CAH H81 H . 0.000 CAH H82 H . 0.000 CAH H83 H . 0.000 CAH H91 H . 0.000 CAH H92 H . 0.000 CAH H93 H . 0.000 CAH H101 H . 0.000 CAH H102 H . 0.000 CAH H103 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CAH C1 C2 single CAH C1 C6 single CAH C1 C7 single CAH C1 C10 single CAH C2 C3 single CAH C2 O2 double CAH C3 C4 single CAH C3 H31 single CAH C3 H32 single CAH C4 C5 single CAH C4 C7 single CAH C4 H4 single CAH C5 C6 single CAH C5 O5 single CAH C5 H5 single CAH O5 HO5 single CAH C6 H61 single CAH C6 H62 single CAH C7 C8 single CAH C7 C9 single CAH C8 H81 single CAH C8 H82 single CAH C8 H83 single CAH C9 H91 single CAH C9 H92 single CAH C9 H93 single CAH C10 H101 single CAH C10 H102 single CAH C10 H103 single # data_comp_CAL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CAL N N . 0.000 CAL CA C . 0.000 CAL CB C . 0.000 CAL CG C . 0.000 CAL CD1 C . 0.000 CAL CD2 C . 0.000 CAL CE1 C . 0.000 CAL CE2 C . 0.000 CAL CZ C . 0.000 CAL CH C . 0.000 CAL OH O . 0.000 CAL CM C . 0.000 CAL CA2 C . 0.000 CAL CB2 C . 0.000 CAL CG2 C . 0.000 CAL CD3 C . 0.000 CAL CD4 C . 0.000 CAL C C . 0.000 CAL O O . 0.000 CAL OXT O . 0.000 CAL HN1 H . 0.000 CAL HN2 H . 0.000 CAL HA H . 0.000 CAL HB1 H . 0.000 CAL HB2 H . 0.000 CAL HG H . 0.000 CAL HD11 H . 0.000 CAL HD12 H . 0.000 CAL HD21 H . 0.000 CAL HD22 H . 0.000 CAL HE11 H . 0.000 CAL HE12 H . 0.000 CAL HE21 H . 0.000 CAL HE22 H . 0.000 CAL HZ1 H . 0.000 CAL HZ2 H . 0.000 CAL HH H . 0.000 CAL HO H . 0.000 CAL HM1 H . 0.000 CAL HM2 H . 0.000 CAL HA2 H . 0.000 CAL HB21 H . 0.000 CAL HB22 H . 0.000 CAL HG2 H . 0.000 CAL HD31 H . 0.000 CAL HD32 H . 0.000 CAL HD33 H . 0.000 CAL HD41 H . 0.000 CAL HD42 H . 0.000 CAL HD43 H . 0.000 CAL HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CAL N CA single CAL N HN1 single CAL N HN2 single CAL CA CB single CAL CA CH single CAL CA HA single CAL CB CG single CAL CB HB1 single CAL CB HB2 single CAL CG CD1 single CAL CG CD2 single CAL CG HG single CAL CD1 CE1 single CAL CD1 HD11 single CAL CD1 HD12 single CAL CD2 CE2 single CAL CD2 HD21 single CAL CD2 HD22 single CAL CE1 CZ single CAL CE1 HE11 single CAL CE1 HE12 single CAL CE2 CZ single CAL CE2 HE21 single CAL CE2 HE22 single CAL CZ HZ1 single CAL CZ HZ2 single CAL CH CM single CAL CH OH single CAL CH HH single CAL OH HO single CAL CM CA2 single CAL CM HM1 single CAL CM HM2 single CAL CA2 C single CAL CA2 CB2 single CAL CA2 HA2 single CAL CB2 CG2 single CAL CB2 HB21 single CAL CB2 HB22 single CAL CG2 CD3 single CAL CG2 CD4 single CAL CG2 HG2 single CAL CD3 HD31 single CAL CD3 HD32 single CAL CD3 HD33 single CAL CD4 HD41 single CAL CD4 HD42 single CAL CD4 HD43 single CAL C O double CAL C OXT single CAL OXT HXT single # data_comp_CAN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CAN N N . 0.000 CAN CA C . 0.000 CAN CB C . 0.000 CAN CG C . 0.000 CAN OG O . 0.000 CAN NZ N . 0.000 CAN C C . 0.000 CAN O O . 0.000 CAN OXT O . 0.000 CAN HN1 H . 0.000 CAN HN2 H . 0.000 CAN HA H . 0.000 CAN HB1 H . 0.000 CAN HB2 H . 0.000 CAN HG1 H . 0.000 CAN HG2 H . 0.000 CAN HNZ1 H . 0.000 CAN HNZ2 H . 0.000 CAN HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CAN N CA single CAN N HN1 single CAN N HN2 single CAN CA CB single CAN CA C single CAN CA HA single CAN CB CG single CAN CB HB1 single CAN CB HB2 single CAN CG OG single CAN CG HG1 single CAN CG HG2 single CAN OG NZ single CAN NZ HNZ1 single CAN NZ HNZ2 single CAN C O double CAN C OXT single CAN OXT HXT single # data_comp_CAO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CAO AN1 N . 0.000 CAO AC2 C . 0.000 CAO AN3 N . 0.000 CAO AC4 C . 0.000 CAO AC5 C . 0.000 CAO AC6 C . 0.000 CAO AN6 N . 0.000 CAO AN7 N . 0.000 CAO AC8 C . 0.000 CAO AN9 N . 0.000 CAO AC1* C . 0.000 CAO AC2* C . 0.000 CAO AO2* O . 0.000 CAO AC3* C . 0.000 CAO AO3* O . 0.000 CAO AP3* P . 0.000 CAO AO7 O . 0.000 CAO AO8 O . 0.000 CAO AO9 O . 0.000 CAO AC4* C . 0.000 CAO AO4* O . 0.000 CAO AC5* C . 0.000 CAO AO5* O . 0.000 CAO AP1 P . 0.000 CAO AO1 O . 0.000 CAO AO2 O . 0.000 CAO AO3 O . 0.000 CAO AP2 P . 0.000 CAO AO4 O . 0.000 CAO AO5 O . 0.000 CAO AO6 O . 0.000 CAO PC11 C . 0.000 CAO PC12 C . 0.000 CAO PC13 C . 0.000 CAO PC14 C . 0.000 CAO PC10 C . 0.000 CAO PO10 O . 0.000 CAO PC9 C . 0.000 CAO PO9 O . 0.000 CAO PN8 N . 0.000 CAO PC7 C . 0.000 CAO PC6 C . 0.000 CAO PC5 C . 0.000 CAO PO5 O . 0.000 CAO PN4 N . 0.000 CAO PC3 C . 0.000 CAO PC2 C . 0.000 CAO PS1 S . 0.000 CAO PO1 O . 0.000 CAO AH2 H . 0.000 CAO AH61 H . 0.000 CAO AH62 H . 0.000 CAO AH8 H . 0.000 CAO AH1* H . 0.000 CAO AH2* H . 0.000 CAO AHO2 H . 0.000 CAO AH3* H . 0.000 CAO HOA8 H . 0.000 CAO HOA9 H . 0.000 CAO AH4* H . 0.000 CAO AH51 H . 0.000 CAO AH52 H . 0.000 CAO HOA2 H . 0.000 CAO HOA5 H . 0.000 CAO H121 H . 0.000 CAO H122 H . 0.000 CAO H131 H . 0.000 CAO H132 H . 0.000 CAO H133 H . 0.000 CAO H141 H . 0.000 CAO H142 H . 0.000 CAO H143 H . 0.000 CAO H10 H . 0.000 CAO HO1 H . 0.000 CAO HN8 H . 0.000 CAO H71 H . 0.000 CAO H72 H . 0.000 CAO H61 H . 0.000 CAO H62 H . 0.000 CAO HN4 H . 0.000 CAO H31 H . 0.000 CAO H32 H . 0.000 CAO H21 H . 0.000 CAO H22 H . 0.000 CAO HOS1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CAO AN1 AC2 single CAO AN1 AC6 double CAO AC2 AN3 double CAO AC2 AH2 single CAO AN3 AC4 single CAO AC4 AC5 double CAO AC4 AN9 single CAO AC5 AC6 single CAO AC5 AN7 single CAO AC6 AN6 single CAO AN6 AH61 single CAO AN6 AH62 single CAO AN7 AC8 double CAO AC8 AN9 single CAO AC8 AH8 single CAO AN9 AC1* single CAO AC1* AC2* single CAO AC1* AO4* single CAO AC1* AH1* single CAO AC2* AC3* single CAO AC2* AO2* single CAO AC2* AH2* single CAO AO2* AHO2 single CAO AC3* AC4* single CAO AC3* AO3* single CAO AC3* AH3* single CAO AO3* AP3* single CAO AP3* AO7 double CAO AP3* AO8 single CAO AP3* AO9 single CAO AO8 HOA8 single CAO AO9 HOA9 single CAO AC4* AC5* single CAO AC4* AO4* single CAO AC4* AH4* single CAO AC5* AO5* single CAO AC5* AH51 single CAO AC5* AH52 single CAO AO5* AP1 single CAO AP1 AO1 double CAO AP1 AO2 single CAO AP1 AO3 single CAO AO2 HOA2 single CAO AO3 AP2 single CAO AP2 AO4 double CAO AP2 AO5 single CAO AP2 AO6 single CAO AO5 HOA5 single CAO AO6 PC12 single CAO PC11 PC10 single CAO PC11 PC12 single CAO PC11 PC13 single CAO PC11 PC14 single CAO PC12 H121 single CAO PC12 H122 single CAO PC13 H131 single CAO PC13 H132 single CAO PC13 H133 single CAO PC14 H141 single CAO PC14 H142 single CAO PC14 H143 single CAO PC10 PC9 single CAO PC10 PO10 single CAO PC10 H10 single CAO PO10 HO1 single CAO PC9 PO9 double CAO PC9 PN8 single CAO PN8 PC7 single CAO PN8 HN8 single CAO PC7 PC6 single CAO PC7 H71 single CAO PC7 H72 single CAO PC6 PC5 single CAO PC6 H61 single CAO PC6 H62 single CAO PC5 PN4 single CAO PC5 PO5 double CAO PN4 PC3 single CAO PN4 HN4 single CAO PC3 PC2 single CAO PC3 H31 single CAO PC3 H32 single CAO PC2 PS1 single CAO PC2 H21 single CAO PC2 H22 single CAO PS1 PO1 single CAO PO1 HOS1 single # data_comp_CAR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CAR P P . 0.000 CAR O1P O . 0.000 CAR O2P O . 0.000 CAR O3P O . 0.000 CAR O5* O . 0.000 CAR C5* C . 0.000 CAR C4* C . 0.000 CAR O4* O . 0.000 CAR C3* C . 0.000 CAR O3* O . 0.000 CAR C2* C . 0.000 CAR O2* O . 0.000 CAR C1* C . 0.000 CAR N1 N . 0.000 CAR C2 C . 0.000 CAR O2 O . 0.000 CAR N3 N . 0.000 CAR C4 C . 0.000 CAR N4 N . 0.000 CAR C5 C . 0.000 CAR C6 C . 0.000 CAR HOP2 H . 0.000 CAR HOP3 H . 0.000 CAR H5*1 H . 0.000 CAR H5*2 H . 0.000 CAR H4* H . 0.000 CAR H3* H . 0.000 CAR HO3* H . 0.000 CAR H2* H . 0.000 CAR HO2* H . 0.000 CAR H1* H . 0.000 CAR HN41 H . 0.000 CAR HN42 H . 0.000 CAR H5 H . 0.000 CAR H6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CAR P O1P double CAR P O2P single CAR P O3P single CAR P O5* single CAR O2P HOP2 single CAR O3P HOP3 single CAR O5* C5* single CAR C5* C4* single CAR C5* H5*1 single CAR C5* H5*2 single CAR C4* C3* single CAR C4* O4* single CAR C4* H4* single CAR O4* C1* single CAR C3* C2* single CAR C3* O3* single CAR C3* H3* single CAR O3* HO3* single CAR C2* C1* single CAR C2* O2* single CAR C2* H2* single CAR O2* HO2* single CAR C1* N1 single CAR C1* H1* single CAR N1 C2 single CAR N1 C6 single CAR C2 N3 single CAR C2 O2 double CAR N3 C4 double CAR C4 C5 single CAR C4 N4 single CAR N4 HN41 single CAR N4 HN42 single CAR C5 C6 double CAR C5 H5 single CAR C6 H6 single # data_comp_CAS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CAS N N . 0.000 CAS CA C . 0.000 CAS CB C . 0.000 CAS C C . 0.000 CAS O O . 0.000 CAS OXT O . 0.000 CAS SG S . 0.000 CAS AS AS . 0.000 CAS CE1 C . 0.000 CAS CE2 C . 0.000 CAS HN1 H . 0.000 CAS HN2 H . 0.000 CAS HA H . 0.000 CAS HB1 H . 0.000 CAS HB2 H . 0.000 CAS HXT H . 0.000 CAS HE11 H . 0.000 CAS HE12 H . 0.000 CAS HE13 H . 0.000 CAS HE21 H . 0.000 CAS HE22 H . 0.000 CAS HE23 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CAS N CA single CAS N HN1 single CAS N HN2 single CAS CA CB single CAS CA C single CAS CA HA single CAS CB SG single CAS CB HB1 single CAS CB HB2 single CAS C O double CAS C OXT single CAS OXT HXT single CAS SG AS single CAS AS CE1 single CAS AS CE2 single CAS CE1 HE11 single CAS CE1 HE12 single CAS CE1 HE13 single CAS CE2 HE21 single CAS CE2 HE22 single CAS CE2 HE23 single # data_comp_CAT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CAT C1 C . 0.000 CAT C2 C . 0.000 CAT C3 C . 0.000 CAT C4 C . 0.000 CAT C5 C . 0.000 CAT C6 C . 0.000 CAT C7 C . 0.000 CAT C8 C . 0.000 CAT C9 C . 0.000 CAT C10 C . 0.000 CAT C11 C . 0.000 CAT C12 C . 0.000 CAT CA1 C . 0.000 CAT CB1 C . 0.000 CAT CC1 C . 0.000 CAT NE1 N . 1.000 CAT H11 H . 0.000 CAT H12 H . 0.000 CAT H21 H . 0.000 CAT H22 H . 0.000 CAT H31 H . 0.000 CAT H32 H . 0.000 CAT H41 H . 0.000 CAT H42 H . 0.000 CAT H51 H . 0.000 CAT H52 H . 0.000 CAT H61 H . 0.000 CAT H62 H . 0.000 CAT H71 H . 0.000 CAT H72 H . 0.000 CAT H81 H . 0.000 CAT H82 H . 0.000 CAT H91 H . 0.000 CAT H92 H . 0.000 CAT H101 H . 0.000 CAT H102 H . 0.000 CAT H111 H . 0.000 CAT H112 H . 0.000 CAT H121 H . 0.000 CAT H122 H . 0.000 CAT H123 H . 0.000 CAT HA11 H . 0.000 CAT HA12 H . 0.000 CAT HA13 H . 0.000 CAT HB11 H . 0.000 CAT HB12 H . 0.000 CAT HB13 H . 0.000 CAT HC11 H . 0.000 CAT HC12 H . 0.000 CAT HC13 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CAT C1 C2 single CAT C1 NE1 single CAT C1 H11 single CAT C1 H12 single CAT C2 C3 single CAT C2 H21 single CAT C2 H22 single CAT C3 C4 single CAT C3 H31 single CAT C3 H32 single CAT C4 C5 single CAT C4 H41 single CAT C4 H42 single CAT C5 C6 single CAT C5 H51 single CAT C5 H52 single CAT C6 C7 single CAT C6 H61 single CAT C6 H62 single CAT C7 C8 single CAT C7 H71 single CAT C7 H72 single CAT C8 C9 single CAT C8 H81 single CAT C8 H82 single CAT C9 C10 single CAT C9 H91 single CAT C9 H92 single CAT C10 C11 single CAT C10 H101 single CAT C10 H102 single CAT C11 C12 single CAT C11 H111 single CAT C11 H112 single CAT C12 H121 single CAT C12 H122 single CAT C12 H123 single CAT CA1 NE1 single CAT CA1 HA11 single CAT CA1 HA12 single CAT CA1 HA13 single CAT CB1 NE1 single CAT CB1 HB11 single CAT CB1 HB12 single CAT CB1 HB13 single CAT CC1 NE1 single CAT CC1 HC11 single CAT CC1 HC12 single CAT CC1 HC13 single # data_comp_CAV # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CAV N N . 0.000 CAV CA C . 0.000 CAV CB C . 0.000 CAV CG C . 0.000 CAV CD1 C . 0.000 CAV CD2 C . 0.000 CAV CE1 C . 0.000 CAV CE2 C . 0.000 CAV CZ C . 0.000 CAV CH C . 0.000 CAV OH O . 0.000 CAV CB1 C . 0.000 CAV CA* C . 0.000 CAV CB* C . 0.000 CAV CG1 C . 0.000 CAV CG2 C . 0.000 CAV OB1 O . 0.000 CAV C C . 0.000 CAV O O . 0.000 CAV OXT O . 0.000 CAV HN1 H . 0.000 CAV HN2 H . 0.000 CAV HA H . 0.000 CAV HB1 H . 0.000 CAV HB2 H . 0.000 CAV HG H . 0.000 CAV HD11 H . 0.000 CAV HD12 H . 0.000 CAV HD21 H . 0.000 CAV HD22 H . 0.000 CAV HE11 H . 0.000 CAV HE12 H . 0.000 CAV HE21 H . 0.000 CAV HE22 H . 0.000 CAV HZ1 H . 0.000 CAV HZ2 H . 0.000 CAV HH H . 0.000 CAV HO H . 0.000 CAV H_B1 H . 0.000 CAV HOB1 H . 0.000 CAV HA* H . 0.000 CAV HB* H . 0.000 CAV HG11 H . 0.000 CAV HG12 H . 0.000 CAV HG13 H . 0.000 CAV HG21 H . 0.000 CAV HG22 H . 0.000 CAV HG23 H . 0.000 CAV HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CAV N CA single CAV N HN1 single CAV N HN2 single CAV CA CB single CAV CA CH single CAV CA HA single CAV CB CG single CAV CB HB1 single CAV CB HB2 single CAV CG CD1 single CAV CG CD2 single CAV CG HG single CAV CD1 CE1 single CAV CD1 HD11 single CAV CD1 HD12 single CAV CD2 CE2 single CAV CD2 HD21 single CAV CD2 HD22 single CAV CE1 CZ single CAV CE1 HE11 single CAV CE1 HE12 single CAV CE2 CZ single CAV CE2 HE21 single CAV CE2 HE22 single CAV CZ HZ1 single CAV CZ HZ2 single CAV CH CB1 single CAV CH OH single CAV CH HH single CAV OH HO single CAV CB1 CA* single CAV CB1 OB1 single CAV CB1 H_B1 single CAV CA* C single CAV CA* CB* single CAV CA* HA* single CAV CB* CG1 single CAV CB* CG2 single CAV CB* HB* single CAV CG1 HG11 single CAV CG1 HG12 single CAV CG1 HG13 single CAV CG2 HG21 single CAV CG2 HG22 single CAV CG2 HG23 single CAV OB1 HOB1 single CAV C O double CAV C OXT single CAV OXT HXT single # data_comp_CAY # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CAY N N . 0.000 CAY CA C . 0.000 CAY CB C . 0.000 CAY CG C . 0.000 CAY SD S . 0.000 CAY CE C . 0.000 CAY C C . 0.000 CAY O O . 0.000 CAY OXT O . 0.000 CAY OF1 O . 0.000 CAY OF2 O . 0.000 CAY HN1 H . 0.000 CAY HN2 H . 0.000 CAY HA H . 0.000 CAY HB1 H . 0.000 CAY HB2 H . 0.000 CAY HG1 H . 0.000 CAY HG2 H . 0.000 CAY HF2 H . 0.000 CAY HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CAY N CA single CAY N HN1 single CAY N HN2 single CAY CA CB single CAY CA C single CAY CA HA single CAY CB SD single CAY CB HB1 single CAY CB HB2 single CAY CG CE single CAY CG SD single CAY CG HG1 single CAY CG HG2 single CAY CE OF1 double CAY CE OF2 single CAY C O double CAY C OXT single CAY OXT HXT single CAY OF2 HF2 single # data_comp_CBA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CBA N1 N . 0.000 CBA C2 C . 0.000 CBA C2A C . 0.000 CBA C3 C . 0.000 CBA O3 O . 0.000 CBA C4 C . 0.000 CBA C4A C . 0.000 CBA C5 C . 0.000 CBA C5A C . 0.000 CBA C6 C . 0.000 CBA P P . 0.000 CBA O1P O . 0.000 CBA O2P O . 0.000 CBA O3P O . 0.000 CBA O4P O . 0.000 CBA N N . 0.000 CBA CA C . 0.000 CBA OA O . 0.000 CBA CB C . 0.000 CBA OB O . 0.000 CBA C C . 0.000 CBA O O . 0.000 CBA OT O . 0.000 CBA CG C . 0.000 CBA OD1 O . 0.000 CBA OD2 O . 0.000 CBA H2A1 H . 0.000 CBA H2A2 H . 0.000 CBA H2A3 H . 0.000 CBA HO3 H . 0.000 CBA H4A1 H . 0.000 CBA H4A2 H . 0.000 CBA H5A1 H . 0.000 CBA H5A2 H . 0.000 CBA H6 H . 0.000 CBA HOP2 H . 0.000 CBA HOP3 H . 0.000 CBA HN H . 0.000 CBA HOA H . 0.000 CBA HB H . 0.000 CBA HOB H . 0.000 CBA HOT H . 0.000 CBA HOD2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CBA N1 C2 double CBA N1 C6 single CBA C2 C2A single CBA C2 C3 single CBA C2A H2A1 single CBA C2A H2A2 single CBA C2A H2A3 single CBA C3 C4 double CBA C3 O3 single CBA O3 HO3 single CBA C4 C5 single CBA C4 C4A single CBA C4A N single CBA C4A H4A1 single CBA C4A H4A2 single CBA C5 C6 double CBA C5 C5A single CBA C5A O4P single CBA C5A H5A1 single CBA C5A H5A2 single CBA C6 H6 single CBA P O1P double CBA P O2P single CBA P O3P single CBA P O4P single CBA O2P HOP2 single CBA O3P HOP3 single CBA N CA single CBA N HN single CBA CA CB single CBA CA OA single CBA CA C single CBA OA HOA single CBA CB CG single CBA CB OB single CBA CB HB single CBA OB HOB single CBA C O double CBA C OT single CBA OT HOT single CBA CG OD1 double CBA CG OD2 single CBA OD2 HOD2 single # data_comp_CBD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CBD C1 C . 0.000 CBD SA S . 0.000 CBD O1A O . 0.000 CBD O2A O . 0.000 CBD O3A O . 0.000 CBD C2 C . 0.000 CBD N2 N . 0.000 CBD C3 C . 0.000 CBD C4 C . 0.000 CBD O4 O . 0.000 CBD C5 C . 0.000 CBD C6 C . 0.000 CBD C7 C . 0.000 CBD C8 C . 0.000 CBD C9 C . 0.000 CBD C10 C . 0.000 CBD C11 C . 0.000 CBD O11 O . 0.000 CBD C12 C . 0.000 CBD C13 C . 0.000 CBD C14 C . 0.000 CBD NB N . 0.000 CBD CB1 C . 0.000 CBD SB S . 0.000 CBD O1B O . 0.000 CBD O2B O . 0.000 CBD O3B O . 0.000 CBD CB2 C . 0.000 CBD CB3 C . 0.000 CBD CB4 C . 0.000 CBD CB5 C . 0.000 CBD CB6 C . 0.000 CBD NC N . 0.000 CBD NC1 N . 0.000 CBD CC2 C . 0.000 CBD CL CL . 0.000 CBD NC3 N . 0.000 CBD CC4 C . 0.000 CBD NC5 N . 0.000 CBD CC6 C . 0.000 CBD ND N . 0.000 CBD CD1 C . 0.000 CBD SD S . 0.000 CBD O1D O . 0.000 CBD O2D O . 0.000 CBD O3D O . 0.000 CBD CD2 C . 0.000 CBD CD3 C . 0.000 CBD CD4 C . 0.000 CBD CD5 C . 0.000 CBD CD6 C . 0.000 CBD HOA3 H . 0.000 CBD HN21 H . 0.000 CBD HN22 H . 0.000 CBD H6 H . 0.000 CBD H7 H . 0.000 CBD H8 H . 0.000 CBD H9 H . 0.000 CBD H14 H . 0.000 CBD HNB H . 0.000 CBD HOB3 H . 0.000 CBD HB3 H . 0.000 CBD HB4 H . 0.000 CBD HB6 H . 0.000 CBD HNC H . 0.000 CBD HND H . 0.000 CBD HOD3 H . 0.000 CBD HD3 H . 0.000 CBD HD4 H . 0.000 CBD HD5 H . 0.000 CBD HD6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CBD C1 C2 double CBD C1 C14 single CBD C1 SA single CBD SA O1A double CBD SA O2A double CBD SA O3A single CBD O3A HOA3 single CBD C2 C3 single CBD C2 N2 single CBD N2 HN21 single CBD N2 HN22 single CBD C3 C4 single CBD C3 C12 double CBD C4 C5 single CBD C4 O4 double CBD C5 C6 double CBD C5 C10 single CBD C6 C7 single CBD C6 H6 single CBD C7 C8 double CBD C7 H7 single CBD C8 C9 single CBD C8 H8 single CBD C9 C10 double CBD C9 H9 single CBD C10 C11 single CBD C11 C12 single CBD C11 O11 double CBD C12 C13 single CBD C13 C14 double CBD C13 NB single CBD C14 H14 single CBD NB CB5 single CBD NB HNB single CBD CB1 CB2 double CBD CB1 CB6 single CBD CB1 SB single CBD SB O1B double CBD SB O2B double CBD SB O3B single CBD O3B HOB3 single CBD CB2 CB3 single CBD CB2 NC single CBD CB3 CB4 double CBD CB3 HB3 single CBD CB4 CB5 single CBD CB4 HB4 single CBD CB5 CB6 double CBD CB6 HB6 single CBD NC CC6 single CBD NC HNC single CBD NC1 CC2 double CBD NC1 CC6 single CBD CC2 NC3 single CBD CC2 CL single CBD NC3 CC4 double CBD CC4 NC5 single CBD CC4 ND single CBD NC5 CC6 double CBD ND CD2 single CBD ND HND single CBD CD1 CD2 double CBD CD1 CD6 single CBD CD1 SD single CBD SD O1D double CBD SD O2D double CBD SD O3D single CBD O3D HOD3 single CBD CD2 CD3 single CBD CD3 CD4 double CBD CD3 HD3 single CBD CD4 CD5 single CBD CD4 HD4 single CBD CD5 CD6 double CBD CD5 HD5 single CBD CD6 HD6 single # data_comp_CBG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CBG C1 C . 0.000 CBG O1 O . 0.000 CBG C2 C . 0.000 CBG C3 C . 0.000 CBG H21 H . 0.000 CBG H22 H . 0.000 CBG H31 H . 0.000 CBG H32 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CBG C1 C2 single CBG C1 O1 double CBG C2 C3 single CBG C2 H21 single CBG C2 H22 single CBG C3 H31 single CBG C3 H32 single # data_comp_CBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CBI C1 C . 0.000 CBI C2 C . 0.000 CBI C3 C . 0.000 CBI C4 C . 0.000 CBI C5 C . 0.000 CBI C6 C . 0.000 CBI O2 O . 0.000 CBI O3 O . 0.000 CBI O4 O . 0.000 CBI O5 O . 0.000 CBI O6 O . 0.000 CBI 'C1'' C . 0.000 CBI 'C2'' C . 0.000 CBI 'C3'' C . 0.000 CBI 'C4'' C . 0.000 CBI 'C5'' C . 0.000 CBI 'C6'' C . 0.000 CBI 'O1'' O . 0.000 CBI 'O2'' O . 0.000 CBI 'O3'' O . 0.000 CBI 'O4'' O . 0.000 CBI 'O5'' O . 0.000 CBI 'O6'' O . 0.000 CBI H1 H . 0.000 CBI H2 H . 0.000 CBI H3 H . 0.000 CBI H4 H . 0.000 CBI H5 H . 0.000 CBI H61 H . 0.000 CBI H62 H . 0.000 CBI HO2 H . 0.000 CBI HO3 H . 0.000 CBI HO4 H . 0.000 CBI HO6 H . 0.000 CBI 'H1'' H . 0.000 CBI 'H2'' H . 0.000 CBI 'H3'' H . 0.000 CBI 'H4'' H . 0.000 CBI 'H5'' H . 0.000 CBI 'H6'1' H . 0.000 CBI 'H6'2' H . 0.000 CBI 'HO1'' H . 0.000 CBI 'HO2'' H . 0.000 CBI 'HO3'' H . 0.000 CBI 'HO6'' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CBI C1 C2 single CBI C1 'O4'' single CBI C1 O5 single CBI C1 H1 single CBI C2 C3 single CBI C2 O2 single CBI C2 H2 single CBI C3 C4 single CBI C3 O3 single CBI C3 H3 single CBI C4 C5 single CBI C4 O4 single CBI C4 H4 single CBI C5 C6 single CBI C5 O5 single CBI C5 H5 single CBI C6 O6 single CBI C6 H61 single CBI C6 H62 single CBI O2 HO2 single CBI O3 HO3 single CBI O4 HO4 single CBI O6 HO6 single CBI 'C1'' 'C2'' single CBI 'C1'' 'O1'' single CBI 'C1'' 'O5'' single CBI 'C1'' 'H1'' single CBI 'C2'' 'C3'' single CBI 'C2'' 'O2'' single CBI 'C2'' 'H2'' single CBI 'C3'' 'C4'' single CBI 'C3'' 'O3'' single CBI 'C3'' 'H3'' single CBI 'C4'' 'C5'' single CBI 'C4'' 'O4'' single CBI 'C4'' 'H4'' single CBI 'C5'' 'C6'' single CBI 'C5'' 'O5'' single CBI 'C5'' 'H5'' single CBI 'C6'' 'O6'' single CBI 'C6'' 'H6'1' single CBI 'C6'' 'H6'2' single CBI 'O1'' 'HO1'' single CBI 'O2'' 'HO2'' single CBI 'O3'' 'HO3'' single CBI 'O6'' 'HO6'' single # data_comp_CBL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CBL C1 C . 0.000 CBL C2 C . 0.000 CBL C3 C . 0.000 CBL C4 C . 0.000 CBL C5 C . 0.000 CBL C6 C . 0.000 CBL C7 C . 0.000 CBL C8 C . 0.000 CBL C9 C . 0.000 CBL C10 C . 0.000 CBL N11 N . 0.000 CBL C12 C . 0.000 CBL C13 C . 0.000 CBL CL14 CL . 0.000 CBL C15 C . 0.000 CBL C16 C . 0.000 CBL CL17 CL . 0.000 CBL O18 O . 0.000 CBL O19 O . 0.000 CBL H2 H . 0.000 CBL H3 H . 0.000 CBL H5 H . 0.000 CBL H6 H . 0.000 CBL H71 H . 0.000 CBL H72 H . 0.000 CBL H81 H . 0.000 CBL H82 H . 0.000 CBL H91 H . 0.000 CBL H92 H . 0.000 CBL H121 H . 0.000 CBL H122 H . 0.000 CBL H131 H . 0.000 CBL H132 H . 0.000 CBL H151 H . 0.000 CBL H152 H . 0.000 CBL H161 H . 0.000 CBL H162 H . 0.000 CBL HO9 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CBL C1 C2 double CBL C1 C6 single CBL C1 N11 single CBL C2 C3 single CBL C2 H2 single CBL C3 C4 double CBL C3 H3 single CBL C4 C5 single CBL C4 C7 single CBL C5 C6 double CBL C5 H5 single CBL C6 H6 single CBL C7 C8 single CBL C7 H71 single CBL C7 H72 single CBL C8 C9 single CBL C8 H81 single CBL C8 H82 single CBL C9 C10 single CBL C9 H91 single CBL C9 H92 single CBL C10 O18 double CBL C10 O19 single CBL N11 C12 single CBL N11 C15 single CBL C12 C13 single CBL C12 H121 single CBL C12 H122 single CBL C13 CL14 single CBL C13 H131 single CBL C13 H132 single CBL C15 C16 single CBL C15 H151 single CBL C15 H152 single CBL C16 CL17 single CBL C16 H161 single CBL C16 H162 single CBL O19 HO9 single # data_comp_CBM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CBM C1 C . 0.000 CBM C2 C . 0.000 CBM O1 O . 0.000 CBM O2 O . 0.000 CBM H21 H . 0.000 CBM H22 H . 0.000 CBM H23 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CBM C1 O1 double CBM C1 O2 single CBM C1 C2 single CBM C2 H21 single CBM C2 H22 single CBM C2 H23 single # data_comp_CBO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CBO C1 C . 0.000 CBO C2 C . 0.000 CBO C3 C . 0.000 CBO C4 C . 0.000 CBO C5 C . 0.000 CBO C6 C . 0.000 CBO C7 C . 0.000 CBO C8 C . 0.000 CBO C9 C . 0.000 CBO C10 C . 0.000 CBO C11 C . 0.000 CBO C12 C . 0.000 CBO C13 C . 0.000 CBO C14 C . 0.000 CBO C15 C . 0.000 CBO C16 C . 0.000 CBO C17 C . 0.000 CBO C18 C . 0.000 CBO C19 C . 0.000 CBO C20 C . 0.000 CBO C21 C . 0.000 CBO C22 C . 0.000 CBO C23 C . 0.000 CBO C24 C . 0.000 CBO C25 C . 0.000 CBO C26 C . 0.000 CBO C27 C . 0.000 CBO C28 C . 0.000 CBO C29 C . 0.000 CBO C30 C . 0.000 CBO C31 C . 0.000 CBO C32 C . 0.000 CBO C33 C . 0.000 CBO C34 C . 0.000 CBO O3 O . 0.000 CBO O11 O . 0.000 CBO O29 O . 0.000 CBO O32 O . 0.000 CBO O33 O . 0.000 CBO O34 O . 0.000 CBO O35 O . 0.000 CBO H11 H . 0.000 CBO H12 H . 0.000 CBO H21 H . 0.000 CBO H22 H . 0.000 CBO H3 H . 0.000 CBO H5 H . 0.000 CBO H61 H . 0.000 CBO H62 H . 0.000 CBO H71 H . 0.000 CBO H72 H . 0.000 CBO H9 H . 0.000 CBO H_12 H . 0.000 CBO H151 H . 0.000 CBO H152 H . 0.000 CBO H161 H . 0.000 CBO H162 H . 0.000 CBO H18 H . 0.000 CBO H191 H . 0.000 CBO H192 H . 0.000 CBO H193 H . 0.000 CBO H201 H . 0.000 CBO H202 H . 0.000 CBO H221 H . 0.000 CBO H222 H . 0.000 CBO H231 H . 0.000 CBO H232 H . 0.000 CBO H241 H . 0.000 CBO H242 H . 0.000 CBO H243 H . 0.000 CBO H251 H . 0.000 CBO H252 H . 0.000 CBO H253 H . 0.000 CBO H261 H . 0.000 CBO H262 H . 0.000 CBO H263 H . 0.000 CBO H271 H . 0.000 CBO H272 H . 0.000 CBO H273 H . 0.000 CBO H281 H . 0.000 CBO H282 H . 0.000 CBO H283 H . 0.000 CBO H301 H . 0.000 CBO H302 H . 0.000 CBO H311 H . 0.000 CBO H312 H . 0.000 CBO H341 H . 0.000 CBO H342 H . 0.000 CBO H343 H . 0.000 CBO H33 H . 0.000 CBO H35 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CBO C1 C2 single CBO C1 C10 single CBO C1 H11 single CBO C1 H12 single CBO C2 C3 single CBO C2 H21 single CBO C2 H22 single CBO C3 C4 single CBO C3 O3 single CBO C3 H3 single CBO C4 C5 single CBO C4 C24 single CBO C4 C25 single CBO C5 C6 single CBO C5 C10 single CBO C5 H5 single CBO C6 C7 single CBO C6 H61 single CBO C6 H62 single CBO C7 C8 single CBO C7 H71 single CBO C7 H72 single CBO C8 C9 single CBO C8 C14 single CBO C8 C26 single CBO C9 C10 single CBO C9 C11 single CBO C9 H9 single CBO C10 C19 single CBO C11 C12 single CBO C11 O11 double CBO C12 C13 double CBO C12 H_12 single CBO C13 C14 single CBO C13 C18 single CBO C14 C15 single CBO C14 C27 single CBO C15 C16 single CBO C15 H151 single CBO C15 H152 single CBO C16 C17 single CBO C16 H161 single CBO C16 H162 single CBO C17 C18 single CBO C17 C23 single CBO C17 C28 single CBO C18 C20 single CBO C18 H18 single CBO C19 H191 single CBO C19 H192 single CBO C19 H193 single CBO C20 C21 single CBO C20 H201 single CBO C20 H202 single CBO C21 C22 single CBO C21 C33 single CBO C21 C34 single CBO C22 C23 single CBO C22 H221 single CBO C22 H222 single CBO C23 H231 single CBO C23 H232 single CBO C24 H241 single CBO C24 H242 single CBO C24 H243 single CBO C25 H251 single CBO C25 H252 single CBO C25 H253 single CBO C26 H261 single CBO C26 H262 single CBO C26 H263 single CBO C27 H271 single CBO C27 H272 single CBO C27 H273 single CBO C28 H281 single CBO C28 H282 single CBO C28 H283 single CBO C29 C30 single CBO C29 O3 single CBO C29 O29 double CBO C30 C31 single CBO C30 H301 single CBO C30 H302 single CBO C31 C32 single CBO C31 H311 single CBO C31 H312 single CBO C32 O32 double CBO C32 O33 single CBO C33 O34 double CBO C33 O35 single CBO C34 H341 single CBO C34 H342 single CBO C34 H343 single CBO O33 H33 single CBO O35 H35 single # data_comp_CBS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CBS AC1 C . 0.000 CBS AC2 C . 0.000 CBS AC3 C . 0.000 CBS AC4 C . 0.000 CBS AC5 C . 0.000 CBS AC6 C . 0.000 CBS AC7 C . 0.000 CBS AC8 C . 0.000 CBS AN2 N . 0.000 CBS AO1 O . 0.000 CBS AO3 O . 0.000 CBS AO4 O . 0.000 CBS AO5 O . 0.000 CBS AO6 O . 0.000 CBS AO7 O . 0.000 CBS BC1 C . 0.000 CBS BC2 C . 0.000 CBS BC3 C . 0.000 CBS BC4 C . 0.000 CBS BC5 C . 0.000 CBS BC6 C . 0.000 CBS BC7 C . 0.000 CBS BC8 C . 0.000 CBS BN2 N . 0.000 CBS BO1 O . 0.000 CBS BO3 O . 0.000 CBS BO5 O . 0.000 CBS BO6 O . 0.000 CBS BO7 O . 0.000 CBS AH1 H . 0.000 CBS AH2 H . 0.000 CBS AH3 H . 0.000 CBS AH4 H . 0.000 CBS AH5 H . 0.000 CBS AH61 H . 0.000 CBS AH62 H . 0.000 CBS AH81 H . 0.000 CBS AH82 H . 0.000 CBS AH83 H . 0.000 CBS AHN2 H . 0.000 CBS AHO3 H . 0.000 CBS AHO4 H . 0.000 CBS AHO6 H . 0.000 CBS BH1 H . 0.000 CBS BH2 H . 0.000 CBS BH3 H . 0.000 CBS BH4 H . 0.000 CBS BH5 H . 0.000 CBS BH61 H . 0.000 CBS BH62 H . 0.000 CBS BH81 H . 0.000 CBS BH82 H . 0.000 CBS BH83 H . 0.000 CBS BHN2 H . 0.000 CBS BHO1 H . 0.000 CBS BHO3 H . 0.000 CBS BHO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CBS AC1 AC2 single CBS AC1 AO1 single CBS AC1 AO5 single CBS AC1 AH1 single CBS AC2 AC3 single CBS AC2 AN2 single CBS AC2 AH2 single CBS AC3 AC4 single CBS AC3 AO3 single CBS AC3 AH3 single CBS AC4 AC5 single CBS AC4 AO4 single CBS AC4 AH4 single CBS AC5 AC6 single CBS AC5 AO5 single CBS AC5 AH5 single CBS AC6 AO6 single CBS AC6 AH61 single CBS AC6 AH62 single CBS AC7 AC8 single CBS AC7 AN2 single CBS AC7 AO7 double CBS AC8 AH81 single CBS AC8 AH82 single CBS AC8 AH83 single CBS AN2 AHN2 single CBS AO1 BC4 single CBS AO3 AHO3 single CBS AO4 AHO4 single CBS AO6 AHO6 single CBS BC1 BC2 single CBS BC1 BO1 single CBS BC1 BO5 single CBS BC1 BH1 single CBS BC2 BC3 single CBS BC2 BN2 single CBS BC2 BH2 single CBS BC3 BC4 single CBS BC3 BO3 single CBS BC3 BH3 single CBS BC4 BC5 single CBS BC4 BH4 single CBS BC5 BC6 single CBS BC5 BO5 single CBS BC5 BH5 single CBS BC6 BO6 single CBS BC6 BH61 single CBS BC6 BH62 single CBS BC7 BC8 single CBS BC7 BN2 single CBS BC7 BO7 double CBS BC8 BH81 single CBS BC8 BH82 single CBS BC8 BH83 single CBS BN2 BHN2 single CBS BO1 BHO1 single CBS BO3 BHO3 single CBS BO6 BHO6 single # data_comp_CCH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CCH FE FE . 0.000 CCH N_A N . 0.000 CCH N_B N . 0.000 CCH N_C N . 0.000 CCH N_D N . 0.000 CCH C1A C . 0.000 CCH CHA C . 0.000 CCH C4D C . 0.000 CCH C1B C . 0.000 CCH CHB C . 0.000 CCH C4A C . 0.000 CCH C1C C . 0.000 CCH CHC C . 0.000 CCH C4B C . 0.000 CCH C1D C . 0.000 CCH CHD C . 0.000 CCH C4C C . 0.000 CCH C2A C . 0.000 CCH CAA C . 0.000 CCH C3A C . 0.000 CCH CMA C . 0.000 CCH CBA C . 0.000 CCH CGA C . 0.000 CCH O1A O . 0.000 CCH O2A O . 0.000 CCH C2B C . 0.000 CCH CMB C . 0.000 CCH C3B C . 0.000 CCH CAB C . 0.000 CCH OBB O . 0.000 CCH C2C C . 0.000 CCH CMC C . 0.000 CCH C3C C . 0.000 CCH CAC C . 0.000 CCH CBC C . 0.000 CCH C2D C . 0.000 CCH CMD C . 0.000 CCH C3D C . 0.000 CCH CAD C . 0.000 CCH CBD C . 0.000 CCH CGD C . 0.000 CCH O1D O . 0.000 CCH O2D O . 0.000 CCH HHA H . 0.000 CCH HHB H . 0.000 CCH HHC H . 0.000 CCH HHD H . 0.000 CCH HAA1 H . 0.000 CCH HAA2 H . 0.000 CCH HMA1 H . 0.000 CCH HMA2 H . 0.000 CCH HMA3 H . 0.000 CCH HBA1 H . 0.000 CCH HBA2 H . 0.000 CCH AHO1 H . 0.000 CCH HMB1 H . 0.000 CCH HMB2 H . 0.000 CCH HMB3 H . 0.000 CCH HAB H . 0.000 CCH HMC1 H . 0.000 CCH HMC2 H . 0.000 CCH HMC3 H . 0.000 CCH HAC H . 0.000 CCH HBC1 H . 0.000 CCH HBC2 H . 0.000 CCH HMD1 H . 0.000 CCH HMD2 H . 0.000 CCH HMD3 H . 0.000 CCH HAD1 H . 0.000 CCH HAD2 H . 0.000 CCH HBD1 H . 0.000 CCH HBD2 H . 0.000 CCH DHO1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CCH FE N_A single CCH FE N_B single CCH FE N_C single CCH FE N_D single CCH N_A C1A single CCH N_A C4A single CCH N_B C1B double CCH N_B C4B single CCH N_C C1C single CCH N_C C4C single CCH N_D C4D double CCH N_D C1D single CCH C1A CHA double CCH C1A C2A single CCH CHA C4D single CCH CHA HHA single CCH C4D C3D single CCH C1B CHB single CCH C1B C2B single CCH CHB C4A double CCH CHB HHB single CCH C4A C3A single CCH C1C CHC single CCH C1C C2C double CCH CHC C4B double CCH CHC HHC single CCH C4B C3B single CCH C1D CHD double CCH C1D C2D single CCH CHD C4C single CCH CHD HHD single CCH C4C C3C double CCH C2A CAA single CCH C2A C3A double CCH CAA CBA single CCH CAA HAA1 single CCH CAA HAA2 single CCH C3A CMA single CCH CMA HMA1 single CCH CMA HMA2 single CCH CMA HMA3 single CCH CBA CGA single CCH CBA HBA1 single CCH CBA HBA2 single CCH CGA O1A single CCH CGA O2A double CCH O1A AHO1 single CCH C2B CMB single CCH C2B C3B double CCH CMB HMB1 single CCH CMB HMB2 single CCH CMB HMB3 single CCH C3B CAB single CCH CAB OBB double CCH CAB HAB single CCH C2C CMC single CCH C2C C3C single CCH CMC HMC1 single CCH CMC HMC2 single CCH CMC HMC3 single CCH C3C CAC single CCH CAC CBC double CCH CAC HAC single CCH CBC HBC1 single CCH CBC HBC2 single CCH C2D CMD single CCH C2D C3D double CCH CMD HMD1 single CCH CMD HMD2 single CCH CMD HMD3 single CCH C3D CAD single CCH CAD CBD single CCH CAD HAD1 single CCH CAD HAD2 single CCH CBD CGD single CCH CBD HBD1 single CCH CBD HBD2 single CCH CGD O1D single CCH CGD O2D double CCH O1D DHO1 single # data_comp_CCI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CCI C1D C . 0.000 CCI C2D C . 0.000 CCI C3D C . 0.000 CCI C4D C . 0.000 CCI C5D C . 0.000 CCI C6D C . 0.000 CCI OCD O . 0.000 CCI O2D O . 0.000 CCI O3D O . 0.000 CCI O4D O . 0.000 CCI OD O . 0.000 CCI C7D C . 0.000 CCI C3C C . 0.000 CCI C4C C . 0.000 CCI C5C C . 0.000 CCI C6C C . 0.000 CCI C1C C . 0.000 CCI C2C C . 0.000 CCI I I . 0.000 CCI O5C O . 0.000 CCI C8C C . 0.000 CCI O6C O . 0.000 CCI C9C C . 0.000 CCI C7C C . 0.000 CCI CBC C . 0.000 CCI OBC O . 0.000 CCI SBC S . 0.000 CCI C1B C . 0.000 CCI C2B C . 0.000 CCI C3B C . 0.000 CCI C4B C . 0.000 CCI C5B C . 0.000 CCI C6B C . 0.000 CCI OAB O . 0.000 CCI O3B O . 0.000 CCI OB O . 0.000 CCI C1A C . 0.000 CCI C2A C . 0.000 CCI C3A C . 0.000 CCI C4A C . 0.000 CCI C5A C . 0.000 CCI C6A C . 0.000 CCI ORA O . 0.000 CCI OEA O . 0.000 CCI O3A O . 0.000 CCI NAB N . 0.000 CCI OA O . 0.000 CCI CAN C . 0.000 CCI C1E C . 0.000 CCI C2E C . 0.000 CCI C3E C . 0.000 CCI C4E C . 0.000 CCI C5E C . 0.000 CCI O3E O . 0.000 CCI C6E C . 0.000 CCI N4E N . 0.000 CCI C7E C . 0.000 CCI C8E C . 0.000 CCI OE O . 0.000 CCI H1D H . 0.000 CCI H2D H . 0.000 CCI H3D H . 0.000 CCI H4D H . 0.000 CCI H5D H . 0.000 CCI HOD2 H . 0.000 CCI HOD4 H . 0.000 CCI H6D1 H . 0.000 CCI H6D2 H . 0.000 CCI H6D3 H . 0.000 CCI H7D1 H . 0.000 CCI H7D2 H . 0.000 CCI H7D3 H . 0.000 CCI H7C1 H . 0.000 CCI H7C2 H . 0.000 CCI H7C3 H . 0.000 CCI H8C1 H . 0.000 CCI H8C2 H . 0.000 CCI H8C3 H . 0.000 CCI H9C1 H . 0.000 CCI H9C2 H . 0.000 CCI H9C3 H . 0.000 CCI H1B H . 0.000 CCI H2B1 H . 0.000 CCI H2B2 H . 0.000 CCI H3B H . 0.000 CCI H4B H . 0.000 CCI H5B H . 0.000 CCI H6B1 H . 0.000 CCI H6B2 H . 0.000 CCI H6B3 H . 0.000 CCI HOB3 H . 0.000 CCI H1A H . 0.000 CCI H2A H . 0.000 CCI H3A H . 0.000 CCI H4A H . 0.000 CCI H5A H . 0.000 CCI HOA3 H . 0.000 CCI H6A1 H . 0.000 CCI H6A2 H . 0.000 CCI H6A3 H . 0.000 CCI HAB H . 0.000 CCI HAN1 H . 0.000 CCI HAN2 H . 0.000 CCI HAN3 H . 0.000 CCI H1E H . 0.000 CCI H2E1 H . 0.000 CCI H2E2 H . 0.000 CCI H3E H . 0.000 CCI H6E1 H . 0.000 CCI H6E2 H . 0.000 CCI H6E3 H . 0.000 CCI H4E H . 0.000 CCI HNE2 H . 0.000 CCI H7E1 H . 0.000 CCI H7E2 H . 0.000 CCI H8E1 H . 0.000 CCI H8E2 H . 0.000 CCI H8E3 H . 0.000 CCI H5E1 H . 0.000 CCI H5E2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CCI C1D OCD single CCI C1D OD single CCI C1D C2D single CCI C1D H1D single CCI C2D O2D single CCI C2D H2D single CCI C2D C3D single CCI C3D H3D single CCI C3D O3D single CCI C3D C4D single CCI C4D H4D single CCI C4D O4D single CCI C4D C5D single CCI C5D H5D single CCI C5D OD single CCI C5D C6D single CCI C6D H6D1 single CCI C6D H6D2 single CCI C6D H6D3 single CCI OCD C4C single CCI O2D HOD2 single CCI O3D C7D single CCI O4D HOD4 single CCI C7D H7D1 single CCI C7D H7D2 single CCI C7D H7D3 single CCI C3C C2C AROM CCI C3C C4C AROM CCI C3C I single CCI C4C C5C AROM CCI C5C C6C AROM CCI C5C O5C single CCI C6C C1C AROM CCI C6C O6C single CCI C1C C2C AROM CCI C1C CBC single CCI C2C C7C single CCI O5C C8C single CCI C8C H8C1 single CCI C8C H8C2 single CCI C8C H8C3 single CCI O6C C9C single CCI C9C H9C1 single CCI C9C H9C2 single CCI C9C H9C3 single CCI C7C H7C1 single CCI C7C H7C2 single CCI C7C H7C3 single CCI CBC OBC double CCI CBC SBC single CCI SBC C4B single CCI C1B OAB single CCI C1B C2B single CCI C1B OB single CCI C1B H1B single CCI C2B C3B single CCI C2B H2B1 single CCI C2B H2B2 single CCI C3B C4B single CCI C3B H3B single CCI C3B O3B single CCI C4B C5B single CCI C4B H4B single CCI C5B OB single CCI C5B C6B single CCI C5B H5B single CCI C6B H6B1 single CCI C6B H6B2 single CCI C6B H6B3 single CCI OAB NAB single CCI O3B HOB3 single CCI C1A C2A single CCI C1A OA single CCI C1A H1A single CCI C1A ORA single CCI C2A C3A single CCI C2A H2A single CCI C2A OEA single CCI C3A C4A single CCI C3A O3A single CCI C3A H3A single CCI C4A C5A single CCI C4A H4A single CCI C4A NAB single CCI C5A OA single CCI C5A C6A single CCI C5A H5A single CCI C6A H6A1 single CCI C6A H6A2 single CCI C6A H6A3 single CCI ORA CAN single CCI OEA C1E single CCI O3A HOA3 single CCI NAB HAB single CCI CAN HAN1 single CCI CAN HAN2 single CCI CAN HAN3 single CCI C1E C2E single CCI C1E H1E single CCI C1E OE single CCI C2E C3E single CCI C2E H2E2 single CCI C2E H2E1 single CCI C3E O3E single CCI C3E H3E single CCI C3E C4E single CCI C4E C5E single CCI C4E H4E single CCI C4E N4E single CCI C5E OE single CCI C5E H5E1 single CCI C5E H5E2 single CCI O3E C6E single CCI C6E H6E1 single CCI C6E H6E2 single CCI C6E H6E3 single CCI N4E C7E single CCI N4E HNE2 single CCI C7E C8E single CCI C7E H7E1 single CCI C7E H7E2 single CCI C8E H8E1 single CCI C8E H8E2 single CCI C8E H8E3 single # data_comp_CCM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CCM CH2 C . 0.000 CCM CA C . 0.000 CCM CB1 C . 0.000 CCM CB2 C . 0.000 CCM CG1 C . 0.000 CCM CG2 C . 0.000 CCM C C . 0.000 CCM O O . 0.000 CCM OXT O . 0.000 CCM HH21 H . 0.000 CCM HH22 H . 0.000 CCM HH23 H . 0.000 CCM HB11 H . 0.000 CCM HB12 H . 0.000 CCM HB21 H . 0.000 CCM HB22 H . 0.000 CCM HG11 H . 0.000 CCM HG12 H . 0.000 CCM HG21 H . 0.000 CCM HG22 H . 0.000 CCM HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CCM CH2 CA single CCM CH2 HH21 single CCM CH2 HH22 single CCM CH2 HH23 single CCM CA CB1 single CCM CA CB2 single CCM CA C single CCM CB1 CG1 single CCM CB1 HB11 single CCM CB1 HB12 single CCM CB2 CG2 single CCM CB2 HB21 single CCM CB2 HB22 single CCM CG1 CG2 single CCM CG1 HG11 single CCM CG1 HG12 single CCM CG2 HG21 single CCM CG2 HG22 single CCM C O double CCM C OXT single CCM OXT HXT single # data_comp_CCN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CCN N N . 0.000 CCN C1 C . 0.000 CCN C2 C . 0.000 CCN H21 H . 0.000 CCN H22 H . 0.000 CCN H23 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CCN N C1 triple CCN C1 C2 single CCN C2 H21 single CCN C2 H22 single CCN C2 H23 single # data_comp_CCP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CCP P P . 0.000 CCP O1P O . 0.000 CCP O2P O . 0.000 CCP O3P O . 0.000 CCP C1 C . 0.000 CCP C2 C . 0.000 CCP C3 C . 0.000 CCP C4 C . 0.000 CCP HOP2 H . 0.000 CCP HOP3 H . 0.000 CCP H11 H . 0.000 CCP H12 H . 0.000 CCP H21 H . 0.000 CCP H22 H . 0.000 CCP H31 H . 0.000 CCP H32 H . 0.000 CCP H41 H . 0.000 CCP H42 H . 0.000 CCP H43 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CCP P O1P double CCP P O2P single CCP P O3P single CCP P C1 single CCP O2P HOP2 single CCP O3P HOP3 single CCP C1 C2 single CCP C1 H11 single CCP C1 H12 single CCP C2 C3 single CCP C2 H21 single CCP C2 H22 single CCP C3 C4 single CCP C3 H31 single CCP C3 H32 single CCP C4 H41 single CCP C4 H42 single CCP C4 H43 single # data_comp_CCS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CCS N N . 0.000 CCS CA C . 0.000 CCS CB C . 0.000 CCS SG S . 0.000 CCS CD C . 0.000 CCS CE C . 0.000 CCS OZ1 O . 0.000 CCS OZ2 O . 0.000 CCS C C . 0.000 CCS O O . 0.000 CCS OXT O . 0.000 CCS HN1 H . 0.000 CCS HN2 H . 0.000 CCS HA H . 0.000 CCS HB1 H . 0.000 CCS HB2 H . 0.000 CCS HD1 H . 0.000 CCS HD2 H . 0.000 CCS HOZ H . 0.000 CCS HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CCS N CA single CCS N HN1 single CCS N HN2 single CCS CA CB single CCS CA C single CCS CA HA single CCS CB SG single CCS CB HB1 single CCS CB HB2 single CCS SG CD single CCS CD CE single CCS CD HD1 single CCS CD HD2 single CCS CE OZ1 double CCS CE OZ2 single CCS OZ2 HOZ single CCS C O double CCS C OXT single CCS OXT HXT single # data_comp_CCY # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CCY C1 C . 0.000 CCY N2 N . 0.000 CCY CA2 C . 0.000 CCY C2 C . 0.000 CCY O2 O . 0.000 CCY N3 N . 0.000 CCY CA3 C . 0.000 CCY C3 C . 0.000 CCY O3 O . 0.000 CCY CA1 C . 0.000 CCY N1 N . 0.000 CCY CB1 C . 0.000 CCY SG S . 0.000 CCY CB2 C . 0.000 CCY CG C . 0.000 CCY CD1 C . 0.000 CCY CD2 C . 0.000 CCY CE1 C . 0.000 CCY CE2 C . 0.000 CCY CZ C . 0.000 CCY OH O . 0.000 CCY OXT O . 0.000 CCY H1 H . 0.000 CCY HN2 H . 0.000 CCY HA2 H . 0.000 CCY HA31 H . 0.000 CCY HA32 H . 0.000 CCY HA1 H . 0.000 CCY HN11 H . 0.000 CCY HN12 H . 0.000 CCY HB11 H . 0.000 CCY HB12 H . 0.000 CCY HSG H . 0.000 CCY HB21 H . 0.000 CCY HB22 H . 0.000 CCY HD1 H . 0.000 CCY HD2 H . 0.000 CCY HE1 H . 0.000 CCY HE2 H . 0.000 CCY HO H . 0.000 CCY HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CCY C1 N2 single CCY C1 N3 single CCY C1 CA1 single CCY C1 H1 single CCY N2 CA2 single CCY N2 HN2 single CCY CA2 C2 single CCY CA2 CB2 single CCY CA2 HA2 single CCY C2 N3 single CCY C2 O2 double CCY N3 CA3 single CCY CA3 C3 single CCY CA3 HA31 single CCY CA3 HA32 single CCY C3 O3 double CCY C3 OXT single CCY CA1 CB1 single CCY CA1 N1 single CCY CA1 HA1 single CCY N1 HN11 single CCY N1 HN12 single CCY CB1 SG single CCY CB1 HB11 single CCY CB1 HB12 single CCY SG HSG single CCY CB2 CG single CCY CB2 HB21 single CCY CB2 HB22 single CCY CG CD1 double CCY CG CD2 single CCY CD1 CE1 single CCY CD1 HD1 single CCY CD2 CE2 double CCY CD2 HD2 single CCY CE1 CZ double CCY CE1 HE1 single CCY CE2 CZ single CCY CE2 HE2 single CCY CZ OH single CCY OH HO single CCY OXT HXT single # data_comp_CD1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CD1 CD CD . 2.000 CD1 O1 O . 0.000 CD1 HO11 H . 0.000 CD1 HO12 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CD1 CD O1 single CD1 O1 HO11 single CD1 O1 HO12 single # data_comp_CDE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CDE N N . 0.000 CDE CA C . 0.000 CDE CB C . 0.000 CDE CG1 C . 0.000 CDE CG2 C . 0.000 CDE C C . 0.000 CDE HN1 H . 0.000 CDE HN2 H . 0.000 CDE HA H . 0.000 CDE HB H . 0.000 CDE HG11 H . 0.000 CDE HG12 H . 0.000 CDE HG13 H . 0.000 CDE HG21 H . 0.000 CDE HG22 H . 0.000 CDE HG23 H . 0.000 CDE H1 H . 0.000 CDE H2 H . 0.000 CDE H3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CDE N CA single CDE N HN1 single CDE N HN2 single CDE CA CB single CDE CA C single CDE CA HA single CDE CB CG1 single CDE CB CG2 single CDE CB HB single CDE CG1 HG11 single CDE CG1 HG12 single CDE CG1 HG13 single CDE CG2 HG21 single CDE CG2 HG22 single CDE CG2 HG23 single CDE C H1 single CDE C H2 single CDE C H3 single # data_comp_CDL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CDL C1 C . 0.000 CDL O1 O . 0.000 CDL CA2 C . 0.000 CDL OA2 O . 0.000 CDL PA1 P . 0.000 CDL OA3 O . 0.000 CDL OA4 O . 0.000 CDL OA5 O . 0.000 CDL CA3 C . 0.000 CDL CA4 C . 0.000 CDL OA6 O . 0.000 CDL CA5 C . 0.000 CDL OA7 O . 0.000 CDL C11 C . 0.000 CDL C12 C . 0.000 CDL C13 C . 0.000 CDL C14 C . 0.000 CDL C15 C . 0.000 CDL C16 C . 0.000 CDL C17 C . 0.000 CDL C18 C . 0.000 CDL C19 C . 0.000 CDL C20 C . 0.000 CDL C21 C . 0.000 CDL C22 C . 0.000 CDL C23 C . 0.000 CDL C24 C . 0.000 CDL C25 C . 0.000 CDL C26 C . 0.000 CDL C27 C . 0.000 CDL CA6 C . 0.000 CDL OA8 O . 0.000 CDL CA7 C . 0.000 CDL OA9 O . 0.000 CDL C31 C . 0.000 CDL C32 C . 0.000 CDL C33 C . 0.000 CDL C34 C . 0.000 CDL C35 C . 0.000 CDL C36 C . 0.000 CDL C37 C . 0.000 CDL C38 C . 0.000 CDL C39 C . 0.000 CDL C40 C . 0.000 CDL C41 C . 0.000 CDL C42 C . 0.000 CDL C43 C . 0.000 CDL C44 C . 0.000 CDL C45 C . 0.000 CDL C46 C . 0.000 CDL C47 C . 0.000 CDL CB2 C . 0.000 CDL OB2 O . 0.000 CDL PB2 P . 0.000 CDL OB3 O . 0.000 CDL OB4 O . 0.000 CDL OB5 O . 0.000 CDL CB3 C . 0.000 CDL CB4 C . 0.000 CDL OB6 O . 0.000 CDL CB5 C . 0.000 CDL OB7 O . 0.000 CDL C51 C . 0.000 CDL C52 C . 0.000 CDL C53 C . 0.000 CDL C54 C . 0.000 CDL C55 C . 0.000 CDL C56 C . 0.000 CDL C57 C . 0.000 CDL C58 C . 0.000 CDL C59 C . 0.000 CDL C60 C . 0.000 CDL C61 C . 0.000 CDL C62 C . 0.000 CDL C63 C . 0.000 CDL C64 C . 0.000 CDL C65 C . 0.000 CDL C66 C . 0.000 CDL C67 C . 0.000 CDL CB6 C . 0.000 CDL OB8 O . 0.000 CDL CB7 C . 0.000 CDL OB9 O . 0.000 CDL C71 C . 0.000 CDL C72 C . 0.000 CDL C73 C . 0.000 CDL C74 C . 0.000 CDL C75 C . 0.000 CDL C76 C . 0.000 CDL C77 C . 0.000 CDL C78 C . 0.000 CDL C79 C . 0.000 CDL C80 C . 0.000 CDL C81 C . 0.000 CDL C82 C . 0.000 CDL C83 C . 0.000 CDL C84 C . 0.000 CDL C85 C . 0.000 CDL C86 C . 0.000 CDL C87 C . 0.000 CDL H1 H . 0.000 CDL H1O1 H . 0.000 CDL HA22 H . 0.000 CDL HA21 H . 0.000 CDL HA32 H . 0.000 CDL HA31 H . 0.000 CDL HA4 H . 0.000 CDL H112 H . 0.000 CDL H111 H . 0.000 CDL H122 H . 0.000 CDL H121 H . 0.000 CDL H132 H . 0.000 CDL H131 H . 0.000 CDL H142 H . 0.000 CDL H141 H . 0.000 CDL H152 H . 0.000 CDL H151 H . 0.000 CDL H162 H . 0.000 CDL H161 H . 0.000 CDL H172 H . 0.000 CDL H171 H . 0.000 CDL H182 H . 0.000 CDL H181 H . 0.000 CDL H192 H . 0.000 CDL H191 H . 0.000 CDL H202 H . 0.000 CDL H201 H . 0.000 CDL H212 H . 0.000 CDL H211 H . 0.000 CDL H222 H . 0.000 CDL H221 H . 0.000 CDL H232 H . 0.000 CDL H231 H . 0.000 CDL H242 H . 0.000 CDL H241 H . 0.000 CDL H252 H . 0.000 CDL H251 H . 0.000 CDL H262 H . 0.000 CDL H261 H . 0.000 CDL H273 H . 0.000 CDL H272 H . 0.000 CDL H271 H . 0.000 CDL HA62 H . 0.000 CDL HA61 H . 0.000 CDL H312 H . 0.000 CDL H311 H . 0.000 CDL H322 H . 0.000 CDL H321 H . 0.000 CDL H332 H . 0.000 CDL H331 H . 0.000 CDL H342 H . 0.000 CDL H341 H . 0.000 CDL H352 H . 0.000 CDL H351 H . 0.000 CDL H362 H . 0.000 CDL H361 H . 0.000 CDL H372 H . 0.000 CDL H371 H . 0.000 CDL H382 H . 0.000 CDL H381 H . 0.000 CDL H392 H . 0.000 CDL H391 H . 0.000 CDL H402 H . 0.000 CDL H401 H . 0.000 CDL H412 H . 0.000 CDL H411 H . 0.000 CDL H422 H . 0.000 CDL H421 H . 0.000 CDL H432 H . 0.000 CDL H431 H . 0.000 CDL H442 H . 0.000 CDL H441 H . 0.000 CDL H452 H . 0.000 CDL H451 H . 0.000 CDL H462 H . 0.000 CDL H461 H . 0.000 CDL H473 H . 0.000 CDL H472 H . 0.000 CDL H471 H . 0.000 CDL HB22 H . 0.000 CDL HB21 H . 0.000 CDL HB32 H . 0.000 CDL HB31 H . 0.000 CDL HB4 H . 0.000 CDL H512 H . 0.000 CDL H511 H . 0.000 CDL H522 H . 0.000 CDL H521 H . 0.000 CDL H532 H . 0.000 CDL H531 H . 0.000 CDL H542 H . 0.000 CDL H541 H . 0.000 CDL H552 H . 0.000 CDL H551 H . 0.000 CDL H562 H . 0.000 CDL H561 H . 0.000 CDL H572 H . 0.000 CDL H571 H . 0.000 CDL H582 H . 0.000 CDL H581 H . 0.000 CDL H592 H . 0.000 CDL H591 H . 0.000 CDL H602 H . 0.000 CDL H601 H . 0.000 CDL H612 H . 0.000 CDL H611 H . 0.000 CDL H622 H . 0.000 CDL H621 H . 0.000 CDL H632 H . 0.000 CDL H631 H . 0.000 CDL H642 H . 0.000 CDL H641 H . 0.000 CDL H652 H . 0.000 CDL H651 H . 0.000 CDL H662 H . 0.000 CDL H661 H . 0.000 CDL H673 H . 0.000 CDL H672 H . 0.000 CDL H671 H . 0.000 CDL HB62 H . 0.000 CDL HB61 H . 0.000 CDL H712 H . 0.000 CDL H711 H . 0.000 CDL H722 H . 0.000 CDL H721 H . 0.000 CDL H732 H . 0.000 CDL H731 H . 0.000 CDL H742 H . 0.000 CDL H741 H . 0.000 CDL H752 H . 0.000 CDL H751 H . 0.000 CDL H762 H . 0.000 CDL H761 H . 0.000 CDL H772 H . 0.000 CDL H771 H . 0.000 CDL H782 H . 0.000 CDL H781 H . 0.000 CDL H792 H . 0.000 CDL H791 H . 0.000 CDL H802 H . 0.000 CDL H801 H . 0.000 CDL H812 H . 0.000 CDL H811 H . 0.000 CDL H822 H . 0.000 CDL H821 H . 0.000 CDL H832 H . 0.000 CDL H831 H . 0.000 CDL H842 H . 0.000 CDL H841 H . 0.000 CDL H852 H . 0.000 CDL H851 H . 0.000 CDL H862 H . 0.000 CDL H861 H . 0.000 CDL H873 H . 0.000 CDL H872 H . 0.000 CDL H871 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CDL C1 O1 single CDL C1 CA2 single CDL C1 CB2 single CDL C1 H1 single CDL O1 H1O1 single CDL CA2 OA2 single CDL CA2 HA22 single CDL CA2 HA21 single CDL OA2 PA1 single CDL PA1 OA3 double CDL PA1 OA4 double CDL PA1 OA5 single CDL OA5 CA3 single CDL CA3 CA4 single CDL CA3 HA32 single CDL CA3 HA31 single CDL CA4 OA6 single CDL CA4 CA6 single CDL CA4 HA4 single CDL OA6 CA5 single CDL CA5 OA7 double CDL CA5 C11 single CDL C11 C12 single CDL C11 H112 single CDL C11 H111 single CDL C12 C13 single CDL C12 H122 single CDL C12 H121 single CDL C13 C14 single CDL C13 H132 single CDL C13 H131 single CDL C14 C15 single CDL C14 H142 single CDL C14 H141 single CDL C15 C16 single CDL C15 H152 single CDL C15 H151 single CDL C16 C17 single CDL C16 H162 single CDL C16 H161 single CDL C17 C18 single CDL C17 H172 single CDL C17 H171 single CDL C18 C19 single CDL C18 H182 single CDL C18 H181 single CDL C19 C20 single CDL C19 H192 single CDL C19 H191 single CDL C20 C21 single CDL C20 H202 single CDL C20 H201 single CDL C21 C22 single CDL C21 H212 single CDL C21 H211 single CDL C22 C23 single CDL C22 H222 single CDL C22 H221 single CDL C23 C24 single CDL C23 H232 single CDL C23 H231 single CDL C24 C25 single CDL C24 H242 single CDL C24 H241 single CDL C25 C26 single CDL C25 H252 single CDL C25 H251 single CDL C26 C27 single CDL C26 H262 single CDL C26 H261 single CDL C27 H273 single CDL C27 H272 single CDL C27 H271 single CDL CA6 OA8 single CDL CA6 HA62 single CDL CA6 HA61 single CDL OA8 CA7 single CDL CA7 OA9 double CDL CA7 C31 single CDL C31 C32 single CDL C31 H312 single CDL C31 H311 single CDL C32 C33 single CDL C32 H322 single CDL C32 H321 single CDL C33 C34 single CDL C33 H332 single CDL C33 H331 single CDL C34 C35 single CDL C34 H342 single CDL C34 H341 single CDL C35 C36 single CDL C35 H352 single CDL C35 H351 single CDL C36 C37 single CDL C36 H362 single CDL C36 H361 single CDL C37 C38 single CDL C37 H372 single CDL C37 H371 single CDL C38 C39 single CDL C38 H382 single CDL C38 H381 single CDL C39 C40 single CDL C39 H392 single CDL C39 H391 single CDL C40 C41 single CDL C40 H402 single CDL C40 H401 single CDL C41 C42 single CDL C41 H412 single CDL C41 H411 single CDL C42 C43 single CDL C42 H422 single CDL C42 H421 single CDL C43 C44 single CDL C43 H432 single CDL C43 H431 single CDL C44 C45 single CDL C44 H442 single CDL C44 H441 single CDL C45 C46 single CDL C45 H452 single CDL C45 H451 single CDL C46 C47 single CDL C46 H462 single CDL C46 H461 single CDL C47 H473 single CDL C47 H472 single CDL C47 H471 single CDL CB2 OB2 single CDL CB2 HB22 single CDL CB2 HB21 single CDL OB2 PB2 single CDL PB2 OB3 double CDL PB2 OB4 double CDL PB2 OB5 single CDL OB5 CB3 single CDL CB3 CB4 single CDL CB3 HB32 single CDL CB3 HB31 single CDL CB4 OB6 single CDL CB4 CB6 single CDL CB4 HB4 single CDL OB6 CB5 single CDL CB5 OB7 double CDL CB5 C51 single CDL C51 C52 single CDL C51 H512 single CDL C51 H511 single CDL C52 C53 single CDL C52 H522 single CDL C52 H521 single CDL C53 C54 single CDL C53 H532 single CDL C53 H531 single CDL C54 C55 single CDL C54 H542 single CDL C54 H541 single CDL C55 C56 single CDL C55 H552 single CDL C55 H551 single CDL C56 C57 single CDL C56 H562 single CDL C56 H561 single CDL C57 C58 single CDL C57 H572 single CDL C57 H571 single CDL C58 C59 single CDL C58 H582 single CDL C58 H581 single CDL C59 C60 single CDL C59 H592 single CDL C59 H591 single CDL C60 C61 single CDL C60 H602 single CDL C60 H601 single CDL C61 C62 single CDL C61 H612 single CDL C61 H611 single CDL C62 C63 single CDL C62 H622 single CDL C62 H621 single CDL C63 C64 single CDL C63 H632 single CDL C63 H631 single CDL C64 C65 single CDL C64 H642 single CDL C64 H641 single CDL C65 C66 single CDL C65 H652 single CDL C65 H651 single CDL C66 C67 single CDL C66 H662 single CDL C66 H661 single CDL C67 H673 single CDL C67 H672 single CDL C67 H671 single CDL CB6 OB8 single CDL CB6 HB62 single CDL CB6 HB61 single CDL OB8 CB7 single CDL CB7 OB9 double CDL CB7 C71 single CDL C71 C72 single CDL C71 H712 single CDL C71 H711 single CDL C72 C73 single CDL C72 H722 single CDL C72 H721 single CDL C73 C74 single CDL C73 H732 single CDL C73 H731 single CDL C74 C75 single CDL C74 H742 single CDL C74 H741 single CDL C75 C76 single CDL C75 H752 single CDL C75 H751 single CDL C76 C77 single CDL C76 H762 single CDL C76 H761 single CDL C77 C78 single CDL C77 H772 single CDL C77 H771 single CDL C78 C79 single CDL C78 H782 single CDL C78 H781 single CDL C79 C80 single CDL C79 H792 single CDL C79 H791 single CDL C80 C81 single CDL C80 H802 single CDL C80 H801 single CDL C81 C82 single CDL C81 H812 single CDL C81 H811 single CDL C82 C83 single CDL C82 H822 single CDL C82 H821 single CDL C83 C84 single CDL C83 H832 single CDL C83 H831 single CDL C84 C85 single CDL C84 H842 single CDL C84 H841 single CDL C85 C86 single CDL C85 H852 single CDL C85 H851 single CDL C86 C87 single CDL C86 H862 single CDL C86 H861 single CDL C87 H873 single CDL C87 H872 single CDL C87 H871 single # data_comp_CDP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CDP N1 N . 0.000 CDP C2 C . 0.000 CDP N3 N . 0.000 CDP C4 C . 0.000 CDP C5 C . 0.000 CDP C6 C . 0.000 CDP O2 O . 0.000 CDP N4 N . 0.000 CDP C1* C . 0.000 CDP C2* C . 0.000 CDP O2* O . 0.000 CDP C3* C . 0.000 CDP C4* C . 0.000 CDP O4* O . 0.000 CDP O3* O . 0.000 CDP C5* C . 0.000 CDP O5* O . 0.000 CDP PA P . 0.000 CDP O1A O . 0.000 CDP O2A O . 0.000 CDP O3A O . 0.000 CDP PB P . 0.000 CDP O1B O . 0.000 CDP O2B O . 0.000 CDP O3B O . 0.000 CDP H41 H . 0.000 CDP H42 H . 0.000 CDP H5 H . 0.000 CDP H6 H . 0.000 CDP H1* H . 0.000 CDP H2* H . 0.000 CDP H3* H . 0.000 CDP H4* H . 0.000 CDP HO*2 H . 0.000 CDP H3T H . 0.000 CDP H5*1 H . 0.000 CDP H5*2 H . 0.000 CDP HO2A H . 0.000 CDP HO2B H . 0.000 CDP HO1B H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CDP N1 C2 single CDP N1 C6 single CDP N1 C1* single CDP C2 N3 single CDP C2 O2 double CDP N3 C4 double CDP C4 C5 single CDP C4 N4 single CDP C5 C6 double CDP C5 H5 single CDP C6 H6 single CDP N4 H41 single CDP N4 H42 single CDP C1* C2* single CDP C1* O4* single CDP C1* H1* single CDP C2* O2* single CDP C2* C3* single CDP C2* H2* single CDP O2* HO*2 single CDP C3* C4* single CDP C3* O3* single CDP C3* H3* single CDP C4* O4* single CDP C4* C5* single CDP C4* H4* single CDP O3* H3T single CDP C5* O5* single CDP C5* H5*1 single CDP C5* H5*2 single CDP O5* PA single CDP PA O1A double CDP PA O2A single CDP PA O3A single CDP O2A HO2A single CDP O3A PB single CDP PB O1B single CDP PB O2B single CDP PB O3B double CDP O1B HO1B single CDP O2B HO2B single # data_comp_CDR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CDR OGL O . 0.000 CDR C1 C . 0.000 CDR C2 C . 0.000 CDR C3 C . 0.000 CDR C4 C . 0.000 CDR O4 O . 0.000 CDR C5 C . 0.000 CDR O1 O . 0.000 CDR C6 C . 0.000 CDR HOG H . 0.000 CDR H1 H . 0.000 CDR H21 H . 0.000 CDR H22 H . 0.000 CDR H31 H . 0.000 CDR H32 H . 0.000 CDR H4 H . 0.000 CDR HO4 H . 0.000 CDR H5 H . 0.000 CDR H61 H . 0.000 CDR H62 H . 0.000 CDR H63 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CDR OGL C1 single CDR OGL HOG single CDR C1 H1 single CDR C1 C2 single CDR C1 O1 single CDR C2 C3 single CDR C2 H21 single CDR C2 H22 single CDR C3 C4 single CDR C3 H31 single CDR C3 H32 single CDR C4 O4 single CDR C4 C5 single CDR C4 H4 single CDR O4 HO4 single CDR C5 O1 single CDR C5 C6 single CDR C5 H5 single CDR C6 H61 single CDR C6 H62 single CDR C6 H63 single # data_comp_CE9 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CE9 C1 C . 0.000 CE9 C2 C . 0.000 CE9 C3 C . 0.000 CE9 C4 C . 0.000 CE9 C5 C . 0.000 CE9 C6 C . 0.000 CE9 C7 C . 0.000 CE9 C8 C . 0.000 CE9 C9 C . 0.000 CE9 C10 C . 0.000 CE9 C11 C . 0.000 CE9 C12 C . 0.000 CE9 O13 O . 0.000 CE9 C14 C . 0.000 CE9 C15 C . 0.000 CE9 O16 O . 0.000 CE9 C17 C . 0.000 CE9 C18 C . 0.000 CE9 O19 O . 0.000 CE9 C20 C . 0.000 CE9 C21 C . 0.000 CE9 O22 O . 0.000 CE9 C23 C . 0.000 CE9 C24 C . 0.000 CE9 O25 O . 0.000 CE9 C26 C . 0.000 CE9 C27 C . 0.000 CE9 O28 O . 0.000 CE9 C29 C . 0.000 CE9 C30 C . 0.000 CE9 O31 O . 0.000 CE9 C32 C . 0.000 CE9 C33 C . 0.000 CE9 O34 O . 0.000 CE9 C35 C . 0.000 CE9 C36 C . 0.000 CE9 O37 O . 0.000 CE9 C38 C . 0.000 CE9 C39 C . 0.000 CE9 OXT O . 0.000 CE9 H11 H . 0.000 CE9 H12 H . 0.000 CE9 H13 H . 0.000 CE9 H21 H . 0.000 CE9 H22 H . 0.000 CE9 H31 H . 0.000 CE9 H32 H . 0.000 CE9 H41 H . 0.000 CE9 H42 H . 0.000 CE9 H51 H . 0.000 CE9 H52 H . 0.000 CE9 H61 H . 0.000 CE9 H62 H . 0.000 CE9 H71 H . 0.000 CE9 H72 H . 0.000 CE9 H81 H . 0.000 CE9 H82 H . 0.000 CE9 H91 H . 0.000 CE9 H92 H . 0.000 CE9 H101 H . 0.000 CE9 H102 H . 0.000 CE9 H111 H . 0.000 CE9 H112 H . 0.000 CE9 H121 H . 0.000 CE9 H122 H . 0.000 CE9 H141 H . 0.000 CE9 H142 H . 0.000 CE9 H151 H . 0.000 CE9 H152 H . 0.000 CE9 H171 H . 0.000 CE9 H172 H . 0.000 CE9 H181 H . 0.000 CE9 H182 H . 0.000 CE9 H201 H . 0.000 CE9 H202 H . 0.000 CE9 H211 H . 0.000 CE9 H212 H . 0.000 CE9 H231 H . 0.000 CE9 H232 H . 0.000 CE9 H241 H . 0.000 CE9 H242 H . 0.000 CE9 H261 H . 0.000 CE9 H262 H . 0.000 CE9 H271 H . 0.000 CE9 H272 H . 0.000 CE9 H291 H . 0.000 CE9 H292 H . 0.000 CE9 H301 H . 0.000 CE9 H302 H . 0.000 CE9 H321 H . 0.000 CE9 H322 H . 0.000 CE9 H331 H . 0.000 CE9 H332 H . 0.000 CE9 H351 H . 0.000 CE9 H352 H . 0.000 CE9 H361 H . 0.000 CE9 H362 H . 0.000 CE9 H381 H . 0.000 CE9 H382 H . 0.000 CE9 H391 H . 0.000 CE9 H392 H . 0.000 CE9 HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CE9 C1 C2 single CE9 C1 H11 single CE9 C1 H12 single CE9 C1 H13 single CE9 C2 C3 single CE9 C2 H21 single CE9 C2 H22 single CE9 C3 C4 single CE9 C3 H31 single CE9 C3 H32 single CE9 C4 C5 single CE9 C4 H41 single CE9 C4 H42 single CE9 C5 C6 single CE9 C5 H51 single CE9 C5 H52 single CE9 C6 C7 single CE9 C6 H61 single CE9 C6 H62 single CE9 C7 C8 single CE9 C7 H71 single CE9 C7 H72 single CE9 C8 C9 single CE9 C8 H81 single CE9 C8 H82 single CE9 C9 C10 single CE9 C9 H91 single CE9 C9 H92 single CE9 C10 C11 single CE9 C10 H101 single CE9 C10 H102 single CE9 C11 C12 single CE9 C11 H111 single CE9 C11 H112 single CE9 C12 O13 single CE9 C12 H121 single CE9 C12 H122 single CE9 O13 C14 single CE9 C14 C15 single CE9 C14 H141 single CE9 C14 H142 single CE9 C15 O16 single CE9 C15 H151 single CE9 C15 H152 single CE9 O16 C17 single CE9 C17 C18 single CE9 C17 H171 single CE9 C17 H172 single CE9 C18 O19 single CE9 C18 H181 single CE9 C18 H182 single CE9 O19 C20 single CE9 C20 C21 single CE9 C20 H201 single CE9 C20 H202 single CE9 C21 O22 single CE9 C21 H211 single CE9 C21 H212 single CE9 O22 C23 single CE9 C23 C24 single CE9 C23 H231 single CE9 C23 H232 single CE9 C24 O25 single CE9 C24 H241 single CE9 C24 H242 single CE9 O25 C26 single CE9 C26 C27 single CE9 C26 H261 single CE9 C26 H262 single CE9 C27 O28 single CE9 C27 H271 single CE9 C27 H272 single CE9 O28 C29 single CE9 C29 C30 single CE9 C29 H291 single CE9 C29 H292 single CE9 C30 O31 single CE9 C30 H301 single CE9 C30 H302 single CE9 O31 C32 single CE9 C32 C33 single CE9 C32 H321 single CE9 C32 H322 single CE9 C33 O34 single CE9 C33 H331 single CE9 C33 H332 single CE9 O34 C35 single CE9 C35 C36 single CE9 C35 H351 single CE9 C35 H352 single CE9 C36 O37 single CE9 C36 H361 single CE9 C36 H362 single CE9 O37 C38 single CE9 C38 C39 single CE9 C38 H381 single CE9 C38 H382 single CE9 C39 OXT single CE9 C39 H391 single CE9 C39 H392 single CE9 OXT HXT single # data_comp_CEA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CEA N N . 0.000 CEA CA C . 0.000 CEA CB C . 0.000 CEA SG S . 0.000 CEA O1 O . 0.000 CEA O O . 0.000 CEA C C . 0.000 CEA OXT O . 0.000 CEA HN1 H . 0.000 CEA HN2 H . 0.000 CEA HA H . 0.000 CEA HB1 H . 0.000 CEA HB2 H . 0.000 CEA HO1 H . 0.000 CEA HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CEA N CA single CEA N HN1 single CEA N HN2 single CEA CA CB single CEA CA C single CEA CA HA single CEA CB SG single CEA CB HB1 single CEA CB HB2 single CEA SG O1 single CEA O1 HO1 single CEA O C double CEA C OXT single CEA OXT HXT single # data_comp_CEB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CEB N1 N . 0.000 CEB C2 C . 0.000 CEB CL2 CL . 0.000 CEB N3 N . 0.000 CEB C4 C . 0.000 CEB N5 N . 0.000 CEB C6 C . 0.000 CEB N7 N . 0.000 CEB C8 C . 0.000 CEB C9 C . 0.000 CEB N9 N . 0.000 CEB C10 C . 0.000 CEB C11 C . 0.000 CEB C12 C . 0.000 CEB N13 N . 0.000 CEB C14 C . 0.000 CEB C15 C . 0.000 CEB H151 H . 0.000 CEB H152 H . 0.000 CEB H153 H . 0.000 CEB H141 H . 0.000 CEB H142 H . 0.000 CEB H121 H . 0.000 CEB H122 H . 0.000 CEB H123 H . 0.000 CEB H111 H . 0.000 CEB H112 H . 0.000 CEB H113 H . 0.000 CEB H101 H . 0.000 CEB H102 H . 0.000 CEB HN3 H . 0.000 CEB HN7 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CEB N1 C2 double CEB N1 C6 single CEB C2 CL2 single CEB C2 N3 single CEB N3 C4 double CEB C4 N5 single CEB C4 N7 single CEB N5 C6 double CEB C6 N13 single CEB N7 C8 single CEB N7 HN7 single CEB C8 C9 single CEB C8 C10 single CEB C8 C12 single CEB C9 N9 triple CEB C10 C11 single CEB C10 H101 single CEB C10 H102 single CEB C11 H111 single CEB C11 H112 single CEB C11 H113 single CEB C12 H121 single CEB C12 H122 single CEB C12 H123 single CEB N13 C14 single CEB N13 HN3 single CEB C14 C15 single CEB C14 H141 single CEB C14 H142 single CEB C15 H151 single CEB C15 H152 single CEB C15 H153 single # data_comp_CEC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CEC C1 C . 0.000 CEC O1 O . 0.000 CEC N1 N . 0.000 CEC C2 C . 0.000 CEC C3 C . 0.000 CEC CL1 CL . 0.000 CEC HN1 H . 0.000 CEC H21 H . 0.000 CEC H22 H . 0.000 CEC H31 H . 0.000 CEC H32 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CEC C1 O1 double CEC C1 N1 single CEC N1 C2 single CEC N1 HN1 single CEC C2 C3 single CEC C2 H21 single CEC C2 H22 single CEC C3 CL1 single CEC C3 H31 single CEC C3 H32 single # data_comp_CEF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CEF S1 S . 0.000 CEF C2 C . 0.000 CEF C3 C . 0.000 CEF 'C3'' C . 0.000 CEF 'C2'' C . 0.000 CEF 'O1'' O . 0.000 CEF 'O2'' O . 0.000 CEF 'C1'' C . 0.000 CEF C4 C . 0.000 CEF 'C4'' C . 0.000 CEF O4A O . 0.000 CEF O4B O . 0.000 CEF N5 N . 0.000 CEF C6 C . 0.000 CEF C7 C . 0.000 CEF C8 C . 0.000 CEF O9 O . 0.000 CEF N10 N . 0.000 CEF C11 C . 0.000 CEF O12 O . 0.000 CEF C13 C . 0.000 CEF N16 N . 0.000 CEF O17 O . 0.000 CEF C18 C . 0.000 CEF C14 C . 0.000 CEF C15 C . 0.000 CEF S16 S . 0.000 CEF C17 C . 0.000 CEF N18 N . 0.000 CEF N19 N . 0.000 CEF H21 H . 0.000 CEF H22 H . 0.000 CEF 'H3'1' H . 0.000 CEF 'H3'2' H . 0.000 CEF 'H1'1' H . 0.000 CEF 'H1'2' H . 0.000 CEF 'H1'3' H . 0.000 CEF HO4 H . 0.000 CEF H6 H . 0.000 CEF H7 H . 0.000 CEF HN1 H . 0.000 CEF H181 H . 0.000 CEF H182 H . 0.000 CEF H183 H . 0.000 CEF H15 H . 0.000 CEF HN81 H . 0.000 CEF HN82 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CEF S1 C2 single CEF S1 C6 single CEF C2 C3 single CEF C2 H21 single CEF C2 H22 single CEF C3 C4 double CEF C3 'C3'' single CEF 'C3'' 'C2'' single CEF 'C3'' 'H3'1' single CEF 'C3'' 'H3'2' single CEF 'C2'' 'O1'' double CEF 'C2'' 'O2'' single CEF 'O2'' 'C1'' single CEF 'C1'' 'H1'1' single CEF 'C1'' 'H1'2' single CEF 'C1'' 'H1'3' single CEF C4 N5 single CEF C4 'C4'' single CEF 'C4'' O4A double CEF 'C4'' O4B single CEF O4B HO4 single CEF N5 C6 single CEF C6 C7 single CEF C6 H6 single CEF C7 C8 single CEF C7 N10 single CEF C7 H7 single CEF C8 O9 double CEF N10 C11 single CEF N10 HN1 single CEF C11 C13 single CEF C11 O12 double CEF C13 C14 single CEF C13 N16 double CEF N16 O17 single CEF O17 C18 single CEF C18 H181 single CEF C18 H182 single CEF C18 H183 single CEF C14 C15 double CEF C14 N19 single CEF C15 S16 single CEF C15 H15 single CEF S16 C17 single CEF C17 N18 single CEF C17 N19 double CEF N18 HN81 single CEF N18 HN82 single # data_comp_CEM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CEM O1 O . 0.000 CEM C2 C . 0.000 CEM C3 C . 0.000 CEM N4 N . 0.000 CEM C5 C . 0.000 CEM C6 C . 0.000 CEM C7 C . 0.000 CEM O8 O . 0.000 CEM C9 C . 0.000 CEM C10 C . 0.000 CEM O11 O . 0.000 CEM C12 C . 0.000 CEM O13 O . 0.000 CEM O14 O . 0.000 CEM HO1 H . 0.000 CEM H2 H . 0.000 CEM H3 H . 0.000 CEM HN4 H . 0.000 CEM H5 H . 0.000 CEM H6 H . 0.000 CEM H7 H . 0.000 CEM H91 H . 0.000 CEM H92 H . 0.000 CEM H10 H . 0.000 CEM HO14 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CEM O1 C2 single CEM O1 HO1 single CEM C2 C3 single CEM C2 C9 single CEM C2 H2 single CEM C3 N4 single CEM C3 C12 single CEM C3 H3 single CEM N4 C5 single CEM N4 HN4 single CEM C5 C6 double CEM C5 H5 single CEM C6 C7 single CEM C6 H6 single CEM C7 O8 double CEM C7 H7 single CEM C9 C10 single CEM C9 H91 single CEM C9 H92 single CEM C10 O11 double CEM C10 H10 single CEM C12 O13 double CEM C12 O14 single CEM O14 HO14 single # data_comp_CEP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CEP S1 S . 0.000 CEP C2 C . 0.000 CEP C3 C . 0.000 CEP 'C3'' C . 0.000 CEP 'C2'' C . 0.000 CEP 'O1'' O . 0.000 CEP 'O2'' O . 0.000 CEP 'C1'' C . 0.000 CEP C4 C . 0.000 CEP 'C4'' C . 0.000 CEP O4A O . 0.000 CEP O4B O . 0.000 CEP N5 N . 0.000 CEP C6 C . 0.000 CEP C7 C . 0.000 CEP C8 C . 0.000 CEP O9 O . 0.000 CEP N10 N . 0.000 CEP C11 C . 0.000 CEP O12 O . 0.000 CEP C13 C . 0.000 CEP C14 C . 0.000 CEP C15 C . 0.000 CEP C16 C . 0.000 CEP C17 C . 0.000 CEP S19 S . 0.000 CEP H21 H . 0.000 CEP H22 H . 0.000 CEP 'H3'1' H . 0.000 CEP 'H3'2' H . 0.000 CEP 'H1'1' H . 0.000 CEP 'H1'2' H . 0.000 CEP 'H1'3' H . 0.000 CEP HO4 H . 0.000 CEP H6 H . 0.000 CEP H7 H . 0.000 CEP HN1 H . 0.000 CEP H131 H . 0.000 CEP H132 H . 0.000 CEP H15 H . 0.000 CEP H16 H . 0.000 CEP H17 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CEP S1 C2 single CEP S1 C6 single CEP C2 C3 single CEP C2 H21 single CEP C2 H22 single CEP C3 C4 double CEP C3 'C3'' single CEP 'C3'' 'C2'' single CEP 'C3'' 'H3'1' single CEP 'C3'' 'H3'2' single CEP 'C2'' 'O1'' double CEP 'C2'' 'O2'' single CEP 'O2'' 'C1'' single CEP 'C1'' 'H1'1' single CEP 'C1'' 'H1'2' single CEP 'C1'' 'H1'3' single CEP C4 N5 single CEP C4 'C4'' single CEP 'C4'' O4A double CEP 'C4'' O4B single CEP O4B HO4 single CEP N5 C6 single CEP C6 C7 single CEP C6 H6 single CEP C7 C8 single CEP C7 N10 single CEP C7 H7 single CEP C8 O9 double CEP N10 C11 single CEP N10 HN1 single CEP C11 C13 single CEP C11 O12 double CEP C13 C14 single CEP C13 H131 single CEP C13 H132 single CEP C14 C15 double CEP C14 S19 single CEP C15 C16 single CEP C15 H15 single CEP C16 C17 double CEP C16 H16 single CEP C17 S19 single CEP C17 H17 single # data_comp_CER # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CER C1 C . 0.000 CER N1 N . 0.000 CER O1 O . 0.000 CER C2 C . 0.000 CER O2 O . 0.000 CER C3 C . 0.000 CER O3 O . 0.000 CER C4 C . 0.000 CER C5 C . 0.000 CER C6 C . 0.000 CER C7 C . 0.000 CER C8 C . 0.000 CER C9 C . 0.000 CER C10 C . 0.000 CER C11 C . 0.000 CER C12 C . 0.000 CER H121 H . 0.000 CER H122 H . 0.000 CER H123 H . 0.000 CER H111 H . 0.000 CER H101 H . 0.000 CER H91 H . 0.000 CER H92 H . 0.000 CER H81 H . 0.000 CER H71 H . 0.000 CER H61 H . 0.000 CER H62 H . 0.000 CER H51 H . 0.000 CER H52 H . 0.000 CER H31 H . 0.000 CER HO3 H . 0.000 CER H21 H . 0.000 CER H22 H . 0.000 CER HN11 H . 0.000 CER HN12 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CER C1 N1 single CER C1 C2 single CER C1 O2 double CER N1 HN11 single CER N1 HN12 single CER O1 C4 double CER C2 C3 single CER C2 H21 single CER C2 H22 single CER C3 O3 single CER C3 C4 single CER C3 H31 single CER O3 HO3 single CER C4 C5 single CER C5 C6 single CER C5 H51 single CER C5 H52 single CER C6 C7 single CER C6 H61 single CER C6 H62 single CER C7 C8 double CER C7 H71 single CER C8 C9 single CER C8 H81 single CER C9 C10 single CER C9 H91 single CER C9 H92 single CER C10 C11 double CER C10 H101 single CER C11 C12 single CER C11 H111 single CER C12 H121 single CER C12 H122 single CER C12 H123 single # data_comp_CET # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CET N1 N . 0.000 CET C2 C . 0.000 CET CL2 CL . 0.000 CET N3 N . 0.000 CET C4 C . 0.000 CET N5 N . 0.000 CET C6 C . 0.000 CET N7 N . 0.000 CET C8 C . 0.000 CET C9 C . 0.000 CET N9 N . 0.000 CET C10 C . 0.000 CET C11 C . 0.000 CET C12 C . 0.000 CET N13 N . 0.000 CET C14 C . 0.000 CET C15 C . 0.000 CET H151 H . 0.000 CET H152 H . 0.000 CET H153 H . 0.000 CET H141 H . 0.000 CET H142 H . 0.000 CET H121 H . 0.000 CET H122 H . 0.000 CET H123 H . 0.000 CET H111 H . 0.000 CET H112 H . 0.000 CET H113 H . 0.000 CET H101 H . 0.000 CET H102 H . 0.000 CET HN3 H . 0.000 CET HN7 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CET N1 C2 double CET N1 C6 single CET C2 CL2 single CET C2 N3 single CET N3 C4 double CET C4 N5 single CET C4 N7 single CET N5 C6 double CET C6 N13 single CET N7 C8 single CET N7 HN7 single CET C8 C9 single CET C8 C10 single CET C8 C12 single CET C9 N9 triple CET C10 C11 single CET C10 H101 single CET C10 H102 single CET C11 H111 single CET C11 H112 single CET C11 H113 single CET C12 H121 single CET C12 H122 single CET C12 H123 single CET N13 C14 single CET N13 HN3 single CET C14 C15 single CET C14 H141 single CET C14 H142 single CET C15 H151 single CET C15 H152 single CET C15 H153 single # data_comp_CFC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CFC C1 C . 0.000 CFC C2 C . 0.000 CFC C3 C . 0.000 CFC C4 C . 0.000 CFC C5 C . 0.000 CFC C6 C . 0.000 CFC C7 C . 0.000 CFC C8 C . 0.000 CFC C9 C . 0.000 CFC C10 C . 0.000 CFC O1 O . 0.000 CFC O2 O . 0.000 CFC C11 C . 0.000 CFC O3 O . 0.000 CFC FE FE . 0.000 CFC N1 N . 0.000 CFC C12 C . 0.000 CFC C13 C . 0.000 CFC C14 C . 0.000 CFC H2 H . 0.000 CFC H3 H . 0.000 CFC H4 H . 0.000 CFC H5 H . 0.000 CFC H7 H . 0.000 CFC H8 H . 0.000 CFC H9 H . 0.000 CFC H10 H . 0.000 CFC HO2 H . 0.000 CFC H121 H . 0.000 CFC H122 H . 0.000 CFC H123 H . 0.000 CFC H131 H . 0.000 CFC H132 H . 0.000 CFC H133 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CFC C1 C2 single CFC C1 C5 single CFC C1 C11 single CFC C1 FE single CFC C2 C3 single # CFC C2 FE single CFC C2 H2 single CFC C3 C4 single # CFC C3 FE single CFC C3 H3 single CFC C4 C5 single # CFC C4 FE single CFC C4 H4 single # CFC C5 FE single CFC C5 H5 single CFC C6 C10 single CFC C6 C7 single CFC C6 C14 single CFC C6 FE single CFC C7 C8 single # CFC C7 FE single CFC C7 H7 single CFC C8 C9 single # CFC C8 FE single CFC C8 H8 single CFC C9 C10 single # CFC C9 FE single CFC C9 H9 single # CFC C10 FE single CFC C10 H10 single CFC O1 C11 double CFC O2 C14 single CFC O2 HO2 single CFC C11 N1 single CFC O3 C14 double CFC N1 C12 single CFC N1 C13 single CFC C12 H121 single CFC C12 H122 single CFC C12 H123 single CFC C13 H131 single CFC C13 H132 single CFC C13 H133 single # data_comp_CFO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CFO CL CL . 0.000 CFO FE2 FE . 0.000 CFO O O . 0.000 CFO FE1 FE . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CFO CL FE2 single CFO FE2 O single CFO O FE1 single # data_comp_CGP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CGP P P . 0.000 CGP O1P O . 0.000 CGP O2P O . 0.000 CGP CO5* O . 0.000 CGP CC5* C . 0.000 CGP CC4* C . 0.000 CGP CO4* O . 0.000 CGP CC3* C . 0.000 CGP CO3* O . 0.000 CGP CC2* C . 0.000 CGP CC1* C . 0.000 CGP CN1 N . 0.000 CGP CC2 C . 0.000 CGP CN3 N . 0.000 CGP CC4 C . 0.000 CGP CC5 C . 0.000 CGP CC6 C . 0.000 CGP CO2 O . 0.000 CGP CN4 N . 0.000 CGP GO5* O . 0.000 CGP GC5* C . 0.000 CGP GC4* C . 0.000 CGP GO4* O . 0.000 CGP GC3* C . 0.000 CGP GO3* O . 0.000 CGP GC2* C . 0.000 CGP GC1* C . 0.000 CGP GN9 N . 0.000 CGP GC8 C . 0.000 CGP GN7 N . 0.000 CGP GC5 C . 0.000 CGP GC6 C . 0.000 CGP GO6 O . 0.000 CGP GN1 N . 0.000 CGP GC2 C . 0.000 CGP GN2 N . 0.000 CGP GN3 N . 0.000 CGP GC4 C . 0.000 CGP HOP2 H . 0.000 CGP CH51 H . 0.000 CGP CH52 H . 0.000 CGP CHO5 H . 0.000 CGP CH4* H . 0.000 CGP CH3* H . 0.000 CGP CH21 H . 0.000 CGP CH22 H . 0.000 CGP CH1* H . 0.000 CGP CH41 H . 0.000 CGP CH42 H . 0.000 CGP CH5 H . 0.000 CGP CH6 H . 0.000 CGP GH51 H . 0.000 CGP GH52 H . 0.000 CGP GH4* H . 0.000 CGP GH3* H . 0.000 CGP GHO3 H . 0.000 CGP GH21 H . 0.000 CGP GH22 H . 0.000 CGP GH1* H . 0.000 CGP GH8 H . 0.000 CGP GH1 H . 0.000 CGP GHN1 H . 0.000 CGP GHN2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CGP P O1P double CGP P O2P single CGP P CO3* single CGP P GO5* single CGP O2P HOP2 single CGP CO5* CC5* single CGP CO5* CHO5 single CGP CC5* CC4* single CGP CC5* CH51 single CGP CC5* CH52 single CGP CC4* CC3* single CGP CC4* CO4* single CGP CC4* CH4* single CGP CO4* CC1* single CGP CC3* CC2* single CGP CC3* CO3* single CGP CC3* CH3* single CGP CC2* CC1* single CGP CC2* CH21 single CGP CC2* CH22 single CGP CC1* CN1 single CGP CC1* CH1* single CGP CN1 CC2 single CGP CN1 CC6 single CGP CC2 CN3 single CGP CC2 CO2 double CGP CN3 CC4 double CGP CC4 CC5 single CGP CC4 CN4 single CGP CC5 CC6 double CGP CC5 CH5 single CGP CC6 CH6 single CGP CN4 CH41 single CGP CN4 CH42 single CGP GO5* GC5* single CGP GC5* GC4* single CGP GC5* GH51 single CGP GC5* GH52 single CGP GC4* GO4* single CGP GC4* GC3* single CGP GC4* GH4* single CGP GO4* GC1* single CGP GC3* GO3* single CGP GC3* GC2* single CGP GC3* GH3* single CGP GO3* GHO3 single CGP GC2* GC1* single CGP GC2* GH21 single CGP GC2* GH22 single CGP GC1* GN9 single CGP GC1* GH1* single CGP GN9 GC8 single CGP GN9 GC4 single CGP GC8 GN7 double CGP GC8 GH8 single CGP GN7 GC5 single CGP GC5 GC6 single CGP GC5 GC4 double CGP GC6 GO6 double CGP GC6 GN1 single CGP GN1 GC2 single CGP GN1 GH1 single CGP GC2 GN2 single CGP GC2 GN3 double CGP GN2 GHN1 single CGP GN2 GHN2 single CGP GN3 GC4 single # data_comp_CGS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CGS N1 N . 0.000 CGS CC C . 0.000 CGS CA C . 0.000 CGS S4 S . 0.000 CGS C5 C . 0.000 CGS CD C . 0.000 CGS CE C . 0.000 CGS CZ C . 0.000 CGS N11 N . 0.000 CGS CY C . 0.000 CGS C17 C . 0.000 CGS CE2 C . 0.000 CGS CD2 C . 0.000 CGS C20 C . 0.000 CGS CD1 C . 0.000 CGS CE1 C . 0.000 CGS O27 O . 0.000 CGS COM C . 0.000 CGS O32 O . 0.000 CGS O33 O . 0.000 CGS C34 C . 0.000 CGS N35 N . 0.000 CGS CB C . 0.000 CGS CG2 C . 0.000 CGS CG1 C . 0.000 CGS O47 O . 0.000 CGS O48 O . 0.000 CGS HE2 H . 0.000 CGS HC1 H . 0.000 CGS HC2 H . 0.000 CGS HD H . 0.000 CGS HE H . 0.000 CGS HZ H . 0.000 CGS HY H . 0.000 CGS HD2 H . 0.000 CGS HD1 H . 0.000 CGS HE1 H . 0.000 CGS HOM1 H . 0.000 CGS HOM2 H . 0.000 CGS HOM3 H . 0.000 CGS HA H . 0.000 CGS HG21 H . 0.000 CGS HG22 H . 0.000 CGS HG23 H . 0.000 CGS HB H . 0.000 CGS HG11 H . 0.000 CGS HG12 H . 0.000 CGS HG13 H . 0.000 CGS H49 H . 0.000 CGS H50 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CGS N1 CC single CGS N1 CA single CGS N1 S4 single CGS CC C5 single CGS CC HC1 single CGS CC HC2 single CGS CA C34 single CGS CA CB single CGS CA HA single CGS S4 C17 single CGS S4 O32 double CGS S4 O33 double CGS C5 CD double CGS C5 CY single CGS CD CE single CGS CD HD single CGS CE CZ double CGS CE HE single CGS CZ N11 single CGS CZ HZ single CGS N11 CY double CGS CY HY single CGS C17 CE2 double CGS C17 CE1 single CGS CE2 CD2 single CGS CE2 HE2 single CGS CD2 C20 double CGS CD2 HD2 single CGS C20 CD1 single CGS C20 O27 single CGS CD1 CE1 double CGS CD1 HD1 single CGS CE1 HE1 single CGS O27 COM single CGS COM HOM1 single CGS COM HOM2 single CGS COM HOM3 single CGS C34 N35 single CGS C34 O47 double CGS N35 O48 single CGS N35 H49 single CGS CB CG2 single CGS CB CG1 single CGS CB HB single CGS CG2 HG21 single CGS CG2 HG22 single CGS CG2 HG23 single CGS CG1 HG11 single CGS CG1 HG12 single CGS CG1 HG13 single CGS O48 H50 single # data_comp_CH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CH O3P O . 0.000 CH P P . 0.000 CH O1P O . 0.000 CH O2P O . 0.000 CH O5* O . 0.000 CH C5* C . 0.000 CH C4* C . 0.000 CH O4* O . 0.000 CH C3* C . 0.000 CH O3* O . 0.000 CH C2* C . 0.000 CH O2* O . 0.000 CH C1* C . 0.000 CH N1 N . 1.000 CH C2 C . 0.000 CH O2 O . 0.000 CH N3 N . 0.000 CH C4 C . 0.000 CH N4 N . 0.000 CH C5 C . 0.000 CH C6 C . 0.000 CH HOP3 H . 0.000 CH HOP2 H . 0.000 CH H5*1 H . 0.000 CH H5*2 H . 0.000 CH H4* H . 0.000 CH H3* H . 0.000 CH H2* H . 0.000 CH HO*2 H . 0.000 CH H1* H . 0.000 CH HN3 H . 0.000 CH H41 H . 0.000 CH H42 H . 0.000 CH H5 H . 0.000 CH H6 H . 0.000 CH H3T H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CH O3P P single CH O3P HOP3 single CH P O1P double CH P O2P single CH P O5* single CH O2P HOP2 single CH O5* C5* single CH C5* C4* single CH C5* H5*1 single CH C5* H5*2 single CH C4* O4* single CH C4* C3* single CH C4* H4* single CH O4* C1* single CH C3* O3* single CH C3* C2* single CH C3* H3* single CH O3* H3T single CH C2* O2* single CH C2* C1* single CH C2* H2* single CH O2* HO*2 single CH C1* N1 single CH C1* H1* single CH N1 C2 single CH N1 C6 double CH C2 O2 double CH C2 N3 single CH N3 C4 single CH N3 HN3 single CH C4 N4 single CH C4 C5 double CH N4 H41 single CH N4 H42 single CH C5 C6 single CH C5 H5 single CH C6 H6 single # data_comp_CHA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CHA C1 C . 0.000 CHA C2 C . 0.000 CHA C3 C . 0.000 CHA 'C1'' C . 0.000 CHA 'C2'' C . 0.000 CHA 'C3'' C . 0.000 CHA 'C4'' C . 0.000 CHA 'C5'' C . 0.000 CHA 'C6'' C . 0.000 CHA N2 N . 0.000 CHA O1 O . 0.000 CHA H11 H . 0.000 CHA H12 H . 0.000 CHA H2 H . 0.000 CHA H31 H . 0.000 CHA H32 H . 0.000 CHA 'H1'' H . 0.000 CHA 'H2'1' H . 0.000 CHA 'H2'2' H . 0.000 CHA 'H3'1' H . 0.000 CHA 'H3'2' H . 0.000 CHA 'H4'1' H . 0.000 CHA 'H4'2' H . 0.000 CHA 'H5'1' H . 0.000 CHA 'H5'2' H . 0.000 CHA 'H6'1' H . 0.000 CHA 'H6'2' H . 0.000 CHA HN21 H . 0.000 CHA HN22 H . 0.000 CHA HO1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CHA C1 C2 single CHA C1 O1 single CHA C1 H11 single CHA C1 H12 single CHA C2 C3 single CHA C2 N2 single CHA C2 H2 single CHA C3 'C1'' single CHA C3 H31 single CHA C3 H32 single CHA 'C1'' 'C2'' single CHA 'C1'' 'C6'' single CHA 'C1'' 'H1'' single CHA 'C2'' 'C3'' single CHA 'C2'' 'H2'1' single CHA 'C2'' 'H2'2' single CHA 'C3'' 'C4'' single CHA 'C3'' 'H3'1' single CHA 'C3'' 'H3'2' single CHA 'C4'' 'C5'' single CHA 'C4'' 'H4'1' single CHA 'C4'' 'H4'2' single CHA 'C5'' 'C6'' single CHA 'C5'' 'H5'1' single CHA 'C5'' 'H5'2' single CHA 'C6'' 'H6'1' single CHA 'C6'' 'H6'2' single CHA N2 HN21 single CHA N2 HN22 single CHA O1 HO1 single # data_comp_CHB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CHB C1 C . 0.000 CHB C2 C . 0.000 CHB C3 C . 0.000 CHB CL3 CL . 0.000 CHB C4 C . 0.000 CHB O4 O . 0.000 CHB C5 C . 0.000 CHB C6 C . 0.000 CHB C7 C . 0.000 CHB O1 O . 0.000 CHB O2 O . 0.000 CHB H2 H . 0.000 CHB HO4 H . 0.000 CHB H5 H . 0.000 CHB H6 H . 0.000 CHB HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CHB C1 C2 double CHB C1 C6 single CHB C1 C7 single CHB C2 C3 single CHB C2 H2 single CHB C3 C4 double CHB C3 CL3 single CHB C4 C5 single CHB C4 O4 single CHB O4 HO4 single CHB C5 C6 double CHB C5 H5 single CHB C6 H6 single CHB C7 O1 double CHB C7 O2 single CHB O2 HO2 single # data_comp_CHF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CHF N N . 0.000 CHF CA C . 0.000 CHF CB C . 0.000 CHF CG C . 0.000 CHF CD1 C . 0.000 CHF CD2 C . 0.000 CHF CE1 C . 0.000 CHF CE2 C . 0.000 CHF CZ C . 0.000 CHF CH C . 0.000 CHF OH1 O . 0.000 CHF OH2 O . 0.000 CHF CM C . 0.000 CHF F1 F . 0.000 CHF F2 F . 0.000 CHF C C . 0.000 CHF O O . 0.000 CHF OXT O . 0.000 CHF HN1 H . 0.000 CHF HN2 H . 0.000 CHF HA H . 0.000 CHF HB1 H . 0.000 CHF HB2 H . 0.000 CHF HG H . 0.000 CHF HD11 H . 0.000 CHF HD12 H . 0.000 CHF HD21 H . 0.000 CHF HD22 H . 0.000 CHF HE11 H . 0.000 CHF HE12 H . 0.000 CHF HE21 H . 0.000 CHF HE22 H . 0.000 CHF HZ1 H . 0.000 CHF HZ2 H . 0.000 CHF HH1 H . 0.000 CHF HH2 H . 0.000 CHF HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CHF N CA single CHF N HN1 single CHF N HN2 single CHF CA CH single CHF CA CB single CHF CA HA single CHF CB CG single CHF CB HB1 single CHF CB HB2 single CHF CG CD1 single CHF CG CD2 single CHF CG HG single CHF CD1 CE1 single CHF CD1 HD11 single CHF CD1 HD12 single CHF CD2 CE2 single CHF CD2 HD21 single CHF CD2 HD22 single CHF CE1 CZ single CHF CE1 HE11 single CHF CE1 HE12 single CHF CE2 CZ single CHF CE2 HE21 single CHF CE2 HE22 single CHF CZ HZ1 single CHF CZ HZ2 single CHF CH CM single CHF CH OH1 single CHF CH OH2 single CHF OH1 HH1 single CHF OH2 HH2 single CHF CM C single CHF CM F1 single CHF CM F2 single CHF C O double CHF C OXT single CHF OXT HXT single # data_comp_CHG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CHG C1 C . 0.000 CHG C2 C . 0.000 CHG C3 C . 0.000 CHG C4 C . 0.000 CHG C5 C . 0.000 CHG C6 C . 0.000 CHG C7 C . 0.000 CHG C8 C . 0.000 CHG N7 N . 0.000 CHG O1 O . 0.000 CHG O2 O . 0.000 CHG H1 H . 0.000 CHG H21 H . 0.000 CHG H22 H . 0.000 CHG H31 H . 0.000 CHG H32 H . 0.000 CHG H41 H . 0.000 CHG H42 H . 0.000 CHG H51 H . 0.000 CHG H52 H . 0.000 CHG H61 H . 0.000 CHG H62 H . 0.000 CHG H7 H . 0.000 CHG HN71 H . 0.000 CHG HN72 H . 0.000 CHG HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CHG C1 C2 single CHG C1 C6 single CHG C1 C7 single CHG C1 H1 single CHG C2 C3 single CHG C2 H21 single CHG C2 H22 single CHG C3 C4 single CHG C3 H31 single CHG C3 H32 single CHG C4 C5 single CHG C4 H41 single CHG C4 H42 single CHG C5 C6 single CHG C5 H51 single CHG C5 H52 single CHG C6 H61 single CHG C6 H62 single CHG C7 C8 single CHG C7 N7 single CHG C7 H7 single CHG C8 O1 double CHG C8 O2 single CHG N7 HN71 single CHG N7 HN72 single CHG O2 HO2 single # data_comp_CHI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CHI CL1 CL . 0.000 CHI C1 C . 0.000 CHI C2 C . 0.000 CHI C3 C . 0.000 CHI C4 C . 0.000 CHI N1 N . 0.000 CHI C5 C . 0.000 CHI C6 C . 0.000 CHI C7 C . 0.000 CHI C8 C . 0.000 CHI C9 C . 0.000 CHI O1 O . 0.000 CHI N2 N . 0.000 CHI C10 C . 0.000 CHI C11 C . 0.000 CHI O2 O . 0.000 CHI N3 N . 0.000 CHI C12 C . 0.000 CHI C13 C . 0.000 CHI C14 C . 0.000 CHI O3 O . 0.000 CHI C15 C . 0.000 CHI C16 C . 0.000 CHI C17 C . 0.000 CHI C18 C . 0.000 CHI C19 C . 0.000 CHI C20 C . 0.000 CHI C21 C . 0.000 CHI F1 F . 0.000 CHI C22 C . 0.000 CHI C23 C . 0.000 CHI H221 H . 0.000 CHI H231 H . 0.000 CHI H201 H . 0.000 CHI H191 H . 0.000 CHI H171 H . 0.000 CHI H172 H . 0.000 CHI H101 H . 0.000 CHI HN2 H . 0.000 CHI H121 H . 0.000 CHI H122 H . 0.000 CHI H131 H . 0.000 CHI H132 H . 0.000 CHI H14 H . 0.000 CHI H151 H . 0.000 CHI H152 H . 0.000 CHI H161 H . 0.000 CHI H162 H . 0.000 CHI HO3 H . 0.000 CHI H7 H . 0.000 CHI HN1 H . 0.000 CHI H61 H . 0.000 CHI H21 H . 0.000 CHI H31 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CHI CL1 C1 single CHI C1 C2 single CHI C1 C6 double CHI C2 C3 double CHI C2 H21 single CHI C3 C4 single CHI C3 H31 single CHI C4 N1 single CHI C4 C5 double CHI N1 C8 single CHI N1 HN1 single CHI C5 C6 single CHI C5 C7 single CHI C6 H61 single CHI C7 C8 double CHI C7 H7 single CHI C8 C9 single CHI C9 O1 double CHI C9 N2 single CHI N2 C10 single CHI N2 HN2 single CHI C10 C11 single CHI C10 C17 single CHI C10 H101 single CHI C11 O2 double CHI C11 N3 single CHI N3 C12 single CHI N3 C16 single CHI C12 C13 single CHI C12 H121 single CHI C12 H122 single CHI C13 C14 single CHI C13 H131 single CHI C13 H132 single CHI C14 O3 single CHI C14 C15 single CHI C14 H14 single CHI O3 HO3 single CHI C15 C16 single CHI C15 H151 single CHI C15 H152 single CHI C16 H161 single CHI C16 H162 single CHI C17 C18 single CHI C17 H171 single CHI C17 H172 single CHI C18 C19 double CHI C18 C23 single CHI C19 C20 single CHI C19 H191 single CHI C20 C21 double CHI C20 H201 single CHI C21 F1 single CHI C21 C22 single CHI C22 C23 double CHI C22 H221 single CHI C23 H231 single # data_comp_CHO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CHO C1 C . 0.000 CHO C2 C . 0.000 CHO C3 C . 0.000 CHO O3 O . 0.000 CHO C4 C . 0.000 CHO C5 C . 0.000 CHO C6 C . 0.000 CHO C7 C . 0.000 CHO O7 O . 0.000 CHO C8 C . 0.000 CHO C9 C . 0.000 CHO C10 C . 0.000 CHO C11 C . 0.000 CHO C12 C . 0.000 CHO C13 C . 0.000 CHO C14 C . 0.000 CHO C15 C . 0.000 CHO C16 C . 0.000 CHO C17 C . 0.000 CHO C18 C . 0.000 CHO C19 C . 0.000 CHO C20 C . 0.000 CHO C21 C . 0.000 CHO C22 C . 0.000 CHO C23 C . 0.000 CHO C24 C . 0.000 CHO O24 O . 0.000 CHO N25 N . 0.000 CHO C26 C . 0.000 CHO C27 C . 0.000 CHO OT1 O . 0.000 CHO OT2 O . 0.000 CHO HN H . 0.000 CHO H11 H . 0.000 CHO H12 H . 0.000 CHO H21 H . 0.000 CHO H22 H . 0.000 CHO H3 H . 0.000 CHO HO3 H . 0.000 CHO H41 H . 0.000 CHO H42 H . 0.000 CHO H5 H . 0.000 CHO H61 H . 0.000 CHO H62 H . 0.000 CHO H7 H . 0.000 CHO HO7 H . 0.000 CHO H8 H . 0.000 CHO H9 H . 0.000 CHO H111 H . 0.000 CHO H112 H . 0.000 CHO H121 H . 0.000 CHO H122 H . 0.000 CHO H14 H . 0.000 CHO H151 H . 0.000 CHO H152 H . 0.000 CHO H161 H . 0.000 CHO H162 H . 0.000 CHO H17 H . 0.000 CHO H181 H . 0.000 CHO H182 H . 0.000 CHO H183 H . 0.000 CHO H191 H . 0.000 CHO H192 H . 0.000 CHO H193 H . 0.000 CHO H20 H . 0.000 CHO H211 H . 0.000 CHO H212 H . 0.000 CHO H213 H . 0.000 CHO H221 H . 0.000 CHO H222 H . 0.000 CHO H231 H . 0.000 CHO H232 H . 0.000 CHO H261 H . 0.000 CHO H262 H . 0.000 CHO HOT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CHO C1 C2 single CHO C1 C10 single CHO C1 H11 single CHO C1 H12 single CHO C2 C3 single CHO C2 H21 single CHO C2 H22 single CHO C3 C4 single CHO C3 O3 single CHO C3 H3 single CHO O3 HO3 single CHO C4 C5 single CHO C4 H41 single CHO C4 H42 single CHO C5 C6 single CHO C5 C10 single CHO C5 H5 single CHO C6 C7 single CHO C6 H61 single CHO C6 H62 single CHO C7 C8 single CHO C7 O7 single CHO C7 H7 single CHO O7 HO7 single CHO C8 C9 single CHO C8 C14 single CHO C8 H8 single CHO C9 C10 single CHO C9 C11 single CHO C9 H9 single CHO C10 C19 single CHO C11 C12 single CHO C11 H111 single CHO C11 H112 single CHO C12 C13 single CHO C12 H121 single CHO C12 H122 single CHO C13 C14 single CHO C13 C17 single CHO C13 C18 single CHO C14 C15 single CHO C14 H14 single CHO C15 C16 single CHO C15 H151 single CHO C15 H152 single CHO C16 C17 single CHO C16 H161 single CHO C16 H162 single CHO C17 C20 single CHO C17 H17 single CHO C18 H181 single CHO C18 H182 single CHO C18 H183 single CHO C19 H191 single CHO C19 H192 single CHO C19 H193 single CHO C20 C21 single CHO C20 C22 single CHO C20 H20 single CHO C21 H211 single CHO C21 H212 single CHO C21 H213 single CHO C22 C23 single CHO C22 H221 single CHO C22 H222 single CHO C23 C24 single CHO C23 H231 single CHO C23 H232 single CHO C24 O24 double CHO C24 N25 single CHO N25 C26 single CHO N25 HN single CHO C26 C27 single CHO C26 H261 single CHO C26 H262 single CHO C27 OT1 double CHO C27 OT2 single CHO OT2 HOT single # data_comp_CHP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CHP N N . 0.000 CHP CA C . 0.000 CHP C C . 0.000 CHP O O . 0.000 CHP OXT O . 0.000 CHP C1 C . 0.000 CHP C2 C . 0.000 CHP C3 C . 0.000 CHP CL3 CL . 0.000 CHP C4 C . 0.000 CHP O4 O . 0.000 CHP C5 C . 0.000 CHP C6 C . 0.000 CHP HN1 H . 0.000 CHP HN2 H . 0.000 CHP HA H . 0.000 CHP HXT H . 0.000 CHP H2 H . 0.000 CHP HO4 H . 0.000 CHP H5 H . 0.000 CHP H6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CHP N CA single CHP N HN1 single CHP N HN2 single CHP CA C single CHP CA C1 single CHP CA HA single CHP C O double CHP C OXT single CHP OXT HXT single CHP C1 C2 double CHP C1 C6 single CHP C2 C3 single CHP C2 H2 single CHP C3 C4 double CHP C3 CL3 single CHP C4 C5 single CHP C4 O4 single CHP O4 HO4 single CHP C5 C6 double CHP C5 H5 single CHP C6 H6 single # data_comp_CHR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CHR C1 C . 0.000 CHR C2 C . 0.000 CHR C3 C . 0.000 CHR C4 C . 0.000 CHR O2 O . 0.000 CHR C5 C . 0.000 CHR C6 C . 0.000 CHR C7 C . 0.000 CHR C8 C . 0.000 CHR C9 C . 0.000 CHR C10 C . 0.000 CHR O1 O . 0.000 CHR C11 C . 0.000 CHR O6 O . 0.000 CHR C12 C . 0.000 CHR C13 C . 0.000 CHR O3 O . 0.000 CHR C14 C . 0.000 CHR N1 N . 0.000 CHR C19 C . 0.000 CHR C15 C . 0.000 CHR O4 O . 0.000 CHR C16 C . 0.000 CHR O5 O . 0.000 CHR C17 C . 0.000 CHR C18 C . 0.000 CHR C20 C . 0.000 CHR O7 O . 0.000 CHR C21 C . 0.000 CHR C22 C . 0.000 CHR O9 O . 0.000 CHR C23 C . 0.000 CHR C24 C . 0.000 CHR C25 C . 0.000 CHR C26 C . 0.000 CHR C27 C . 0.000 CHR C28 C . 0.000 CHR O8 O . 0.000 CHR C31 C . 0.000 CHR C29 C . 0.000 CHR C30 C . 0.000 CHR C32 C . 0.000 CHR C33 C . 0.000 CHR O10 O . 0.000 CHR C34 C . 0.000 CHR O11 O . 0.000 CHR O12 O . 0.000 CHR C35 C . 0.000 CHR H5 H . 0.000 CHR H8 H . 0.000 CHR H10 H . 0.000 CHR H11 H . 0.000 CHR H12 H . 0.000 CHR H13 H . 0.000 CHR H14 H . 0.000 CHR HN1 H . 0.000 CHR H191 H . 0.000 CHR H192 H . 0.000 CHR H193 H . 0.000 CHR H15 H . 0.000 CHR HO4 H . 0.000 CHR H16 H . 0.000 CHR HO5 H . 0.000 CHR H17 H . 0.000 CHR H181 H . 0.000 CHR H182 H . 0.000 CHR H183 H . 0.000 CHR HO9 H . 0.000 CHR H23 H . 0.000 CHR H24 H . 0.000 CHR H27 H . 0.000 CHR H311 H . 0.000 CHR H312 H . 0.000 CHR H313 H . 0.000 CHR H29 H . 0.000 CHR H321 H . 0.000 CHR H322 H . 0.000 CHR H323 H . 0.000 CHR H33 H . 0.000 CHR H351 H . 0.000 CHR H352 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CHR C1 C2 single CHR C1 C9 single CHR C1 C12 double CHR C2 C3 triple CHR C3 C4 single CHR C4 C5 single CHR C4 O2 single CHR C4 C33 single CHR O2 C5 single CHR C5 C6 single CHR C5 H5 single CHR C6 C7 triple CHR C7 C8 single CHR C8 C9 double CHR C8 H8 single CHR C9 C10 single CHR C10 C11 single CHR C10 O1 single CHR C10 H10 single CHR O1 C13 single CHR C11 C12 single CHR C11 O6 single CHR C11 H11 single CHR O6 C20 single CHR C12 H12 single CHR C13 C14 single CHR C13 O3 single CHR C13 H13 single CHR O3 C17 single CHR C14 C15 single CHR C14 N1 single CHR C14 H14 single CHR N1 C19 single CHR N1 HN1 single CHR C19 H191 single CHR C19 H192 single CHR C19 H193 single CHR C15 C16 single CHR C15 O4 single CHR C15 H15 single CHR O4 HO4 single CHR C16 C17 single CHR C16 O5 single CHR C16 H16 single CHR O5 HO5 single CHR C17 C18 single CHR C17 H17 single CHR C18 H181 single CHR C18 H182 single CHR C18 H183 single CHR C20 C21 single CHR C20 O7 double CHR C21 C22 double CHR C21 C26 single CHR C22 C23 single CHR C22 O9 single CHR O9 HO9 single CHR C23 C24 double CHR C23 H23 single CHR C24 C25 single CHR C24 H24 single CHR C25 C26 double CHR C25 C30 single CHR C26 C27 single CHR C27 C28 double CHR C27 H27 single CHR C28 C29 single CHR C28 O8 single CHR O8 C31 single CHR C31 H311 single CHR C31 H312 single CHR C31 H313 single CHR C29 C30 double CHR C29 H29 single CHR C30 C32 single CHR C32 H321 single CHR C32 H322 single CHR C32 H323 single CHR C33 C35 single CHR C33 H33 single CHR C33 O10 single CHR O10 C34 single CHR C34 O11 double CHR C34 O12 single CHR O12 C35 single CHR C35 H351 single CHR C35 H352 single # data_comp_CHS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CHS N N . 0.000 CHS CA C . 0.000 CHS CB C . 0.000 CHS CG C . 0.000 CHS CD1 C . 0.000 CHS CD2 C . 0.000 CHS CE1 C . 0.000 CHS CE2 C . 0.000 CHS CZ C . 0.000 CHS CH C . 0.000 CHS OH O . 0.000 CHS CM C . 0.000 CHS C C . 0.000 CHS O O . 0.000 CHS OXT O . 0.000 CHS HN1 H . 0.000 CHS HN2 H . 0.000 CHS HA H . 0.000 CHS HB1 H . 0.000 CHS HB2 H . 0.000 CHS HG H . 0.000 CHS HD11 H . 0.000 CHS HD12 H . 0.000 CHS HD21 H . 0.000 CHS HD22 H . 0.000 CHS HE11 H . 0.000 CHS HE12 H . 0.000 CHS HE21 H . 0.000 CHS HE22 H . 0.000 CHS HZ1 H . 0.000 CHS HZ2 H . 0.000 CHS HH H . 0.000 CHS HO H . 0.000 CHS HM1 H . 0.000 CHS HM2 H . 0.000 CHS HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CHS N CA single CHS N HN1 single CHS N HN2 single CHS CA CH single CHS CA CB single CHS CA HA single CHS CB CG single CHS CB HB1 single CHS CB HB2 single CHS CG CD1 single CHS CG CD2 single CHS CG HG single CHS CD1 CE1 single CHS CD1 HD11 single CHS CD1 HD12 single CHS CD2 CE2 single CHS CD2 HD21 single CHS CD2 HD22 single CHS CE1 CZ single CHS CE1 HE11 single CHS CE1 HE12 single CHS CE2 CZ single CHS CE2 HE21 single CHS CE2 HE22 single CHS CZ HZ1 single CHS CZ HZ2 single CHS CH CM single CHS CH OH single CHS CH HH single CHS OH HO single CHS CM C single CHS CM HM1 single CHS CM HM2 single CHS C O double CHS C OXT single CHS OXT HXT single # data_comp_CHX # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CHX C1 C . 0.000 CHX C2 C . 0.000 CHX C3 C . 0.000 CHX C4 C . 0.000 CHX C5 C . 0.000 CHX C6 C . 0.000 CHX H11 H . 0.000 CHX H12 H . 0.000 CHX H21 H . 0.000 CHX H22 H . 0.000 CHX H31 H . 0.000 CHX H32 H . 0.000 CHX H41 H . 0.000 CHX H42 H . 0.000 CHX H51 H . 0.000 CHX H52 H . 0.000 CHX H61 H . 0.000 CHX H62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CHX C1 C6 single CHX C1 C2 single CHX C1 H11 single CHX C1 H12 single CHX C2 C3 single CHX C2 H21 single CHX C2 H22 single CHX C3 C4 single CHX C3 H31 single CHX C3 H32 single CHX C4 C5 single CHX C4 H41 single CHX C4 H42 single CHX C5 C6 single CHX C5 H51 single CHX C5 H52 single CHX C6 H61 single CHX C6 H62 single # data_comp_CIC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CIC AN1 N . 0.000 CIC AC2 C . 0.000 CIC AN3 N . 0.000 CIC AC4 C . 0.000 CIC AC5 C . 0.000 CIC AC6 C . 0.000 CIC AN6 N . 0.000 CIC AN7 N . 0.000 CIC AC8 C . 0.000 CIC AN9 N . 0.000 CIC AC1* C . 0.000 CIC AC2* C . 0.000 CIC AO2* O . 0.000 CIC AC3* C . 0.000 CIC AO3* O . 0.000 CIC AP3* P . 0.000 CIC AO7 O . 0.000 CIC AO8 O . 0.000 CIC AO9 O . 0.000 CIC AC4* C . 0.000 CIC AO4* O . 0.000 CIC AC5* C . 0.000 CIC AO5* O . 0.000 CIC AP1 P . 0.000 CIC AO1 O . 0.000 CIC AO2 O . 0.000 CIC AO3 O . 0.000 CIC AP2 P . 0.000 CIC AO4 O . 0.000 CIC AO5 O . 0.000 CIC AO6 O . 0.000 CIC PC11 C . 0.000 CIC PC12 C . 0.000 CIC PC13 C . 0.000 CIC PC14 C . 0.000 CIC PC10 C . 0.000 CIC PO10 O . 0.000 CIC PC9 C . 0.000 CIC PO9 O . 0.000 CIC PN8 N . 0.000 CIC PC7 C . 0.000 CIC PC6 C . 0.000 CIC PC5 C . 0.000 CIC PO5 O . 0.000 CIC PN4 N . 0.000 CIC PC3 C . 0.000 CIC PC2 C . 0.000 CIC PS1 S . 0.000 CIC PC1 C . 0.000 CIC C1 C . 0.000 CIC C2 C . 0.000 CIC O2 O . 0.000 CIC C3 C . 0.000 CIC O31 O . 0.000 CIC O32 O . 0.000 CIC C4 C . 0.000 CIC C5 C . 0.000 CIC O51 O . 0.000 CIC O52 O . 0.000 CIC AH2 H . 0.000 CIC AH61 H . 0.000 CIC AH62 H . 0.000 CIC AH8 H . 0.000 CIC AH1* H . 0.000 CIC AH2* H . 0.000 CIC AHO2 H . 0.000 CIC AH3* H . 0.000 CIC HOA8 H . 0.000 CIC HOA9 H . 0.000 CIC AH4* H . 0.000 CIC AH51 H . 0.000 CIC AH52 H . 0.000 CIC HOA2 H . 0.000 CIC HOA5 H . 0.000 CIC H121 H . 0.000 CIC H122 H . 0.000 CIC H131 H . 0.000 CIC H132 H . 0.000 CIC H133 H . 0.000 CIC H141 H . 0.000 CIC H142 H . 0.000 CIC H143 H . 0.000 CIC H10 H . 0.000 CIC HO1 H . 0.000 CIC HN8 H . 0.000 CIC H71 H . 0.000 CIC H72 H . 0.000 CIC H61 H . 0.000 CIC H62 H . 0.000 CIC HN4 H . 0.000 CIC H31 H . 0.000 CIC H32 H . 0.000 CIC H21 H . 0.000 CIC H22 H . 0.000 CIC H11 H . 0.000 CIC H12 H . 0.000 CIC H_11 H . 0.000 CIC H_12 H . 0.000 CIC HO2 H . 0.000 CIC HO32 H . 0.000 CIC H41 H . 0.000 CIC H42 H . 0.000 CIC HO52 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CIC AN1 AC2 single CIC AN1 AC6 double CIC AC2 AN3 double CIC AC2 AH2 single CIC AN3 AC4 single CIC AC4 AC5 double CIC AC4 AN9 single CIC AC5 AC6 single CIC AC5 AN7 single CIC AC6 AN6 single CIC AN6 AH61 single CIC AN6 AH62 single CIC AN7 AC8 double CIC AC8 AN9 single CIC AC8 AH8 single CIC AN9 AC1* single CIC AC1* AC2* single CIC AC1* AO4* single CIC AC1* AH1* single CIC AC2* AC3* single CIC AC2* AO2* single CIC AC2* AH2* single CIC AO2* AHO2 single CIC AC3* AC4* single CIC AC3* AO3* single CIC AC3* AH3* single CIC AO3* AP3* single CIC AP3* AO7 double CIC AP3* AO8 single CIC AP3* AO9 single CIC AO8 HOA8 single CIC AO9 HOA9 single CIC AC4* AC5* single CIC AC4* AO4* single CIC AC4* AH4* single CIC AC5* AO5* single CIC AC5* AH51 single CIC AC5* AH52 single CIC AO5* AP1 single CIC AP1 AO1 double CIC AP1 AO2 single CIC AP1 AO3 single CIC AO2 HOA2 single CIC AO3 AP2 single CIC AP2 AO4 double CIC AP2 AO5 single CIC AP2 AO6 single CIC AO5 HOA5 single CIC AO6 PC12 single CIC PC11 PC10 single CIC PC11 PC12 single CIC PC11 PC13 single CIC PC11 PC14 single CIC PC12 H121 single CIC PC12 H122 single CIC PC13 H131 single CIC PC13 H132 single CIC PC13 H133 single CIC PC14 H141 single CIC PC14 H142 single CIC PC14 H143 single CIC PC10 PC9 single CIC PC10 PO10 single CIC PC10 H10 single CIC PO10 HO1 single CIC PC9 PO9 double CIC PC9 PN8 single CIC PN8 PC7 single CIC PN8 HN8 single CIC PC7 PC6 single CIC PC7 H71 single CIC PC7 H72 single CIC PC6 PC5 single CIC PC6 H61 single CIC PC6 H62 single CIC PC5 PN4 single CIC PC5 PO5 double CIC PN4 PC3 single CIC PN4 HN4 single CIC PC3 PC2 single CIC PC3 H31 single CIC PC3 H32 single CIC PC2 PS1 single CIC PC2 H21 single CIC PC2 H22 single CIC PS1 PC1 single CIC PC1 C1 single CIC PC1 H11 single CIC PC1 H12 single CIC C1 C2 single CIC C1 H_11 single CIC C1 H_12 single CIC C2 C3 single CIC C2 C4 single CIC C2 O2 single CIC O2 HO2 single CIC C3 O32 single CIC C3 O31 double CIC O32 HO32 single CIC C4 C5 single CIC C4 H41 single CIC C4 H42 single CIC C5 O51 double CIC C5 O52 single CIC O52 HO52 single # data_comp_CIN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CIN C1 C . 0.000 CIN C2 C . 0.000 CIN C3 C . 0.000 CIN C4 C . 0.000 CIN C5 C . 0.000 CIN C6 C . 0.000 CIN 'C1'' C . 0.000 CIN 'C2'' C . 0.000 CIN 'C3'' C . 0.000 CIN 'C4'' C . 0.000 CIN 'O1'' O . 0.000 CIN 'O2'' O . 0.000 CIN 'O3'' O . 0.000 CIN 'O4'' O . 0.000 CIN H2 H . 0.000 CIN H3 H . 0.000 CIN H5 H . 0.000 CIN H6 H . 0.000 CIN 'H1'' H . 0.000 CIN 'H2'' H . 0.000 CIN HO2 H . 0.000 CIN HO4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CIN C1 C2 double CIN C1 C6 single CIN C1 'C1'' single CIN C2 C3 single CIN C2 H2 single CIN C3 C4 double CIN C3 H3 single CIN C4 C5 single CIN C4 'C4'' single CIN C5 C6 double CIN C5 H5 single CIN C6 H6 single CIN 'C1'' 'C2'' double CIN 'C1'' 'H1'' single CIN 'C2'' 'C3'' single CIN 'C2'' 'H2'' single CIN 'C3'' 'O1'' double CIN 'C3'' 'O2'' single CIN 'C4'' 'O3'' double CIN 'C4'' 'O4'' single CIN 'O2'' HO2 single CIN 'O4'' HO4 single # data_comp_CIP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CIP C1 C . 0.000 CIP C2 C . 0.000 CIP C3 C . 0.000 CIP C4 C . 0.000 CIP C5 C . 0.000 CIP C6 C . 0.000 CIP C7 C . 0.000 CIP O1 O . 0.000 CIP O3 O . 0.000 CIP O4 O . 0.000 CIP O5 O . 0.000 CIP O6 O . 0.000 CIP P P . 0.000 CIP O1P O . 0.000 CIP O2P O . 0.000 CIP H1 H . 0.000 CIP H2 H . 0.000 CIP H3 H . 0.000 CIP H4 H . 0.000 CIP H5 H . 0.000 CIP H6 H . 0.000 CIP H71 H . 0.000 CIP H72 H . 0.000 CIP HO3 H . 0.000 CIP HO4 H . 0.000 CIP HO5 H . 0.000 CIP HO6 H . 0.000 CIP HOP2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CIP C1 C2 single CIP C1 C6 single CIP C1 O1 single CIP C1 H1 single CIP C2 C3 single CIP C2 C7 single CIP C2 H2 single CIP C3 C4 single CIP C3 O3 single CIP C3 H3 single CIP C4 C5 single CIP C4 O4 single CIP C4 H4 single CIP C5 C6 single CIP C5 O5 single CIP C5 H5 single CIP C6 O6 single CIP C6 H6 single CIP C7 P single CIP C7 H71 single CIP C7 H72 single CIP O1 P single CIP O3 HO3 single CIP O4 HO4 single CIP O5 HO5 single CIP O6 HO6 single CIP P O1P double CIP P O2P single CIP O2P HOP2 single # data_comp_CIR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CIR C1 C . 0.000 CIR O1 O . 0.000 CIR O2 O . 0.000 CIR C2 C . 0.000 CIR N2 N . 0.000 CIR C3 C . 0.000 CIR C4 C . 0.000 CIR C5 C . 0.000 CIR N6 N . 0.000 CIR C7 C . 0.000 CIR O7 O . 0.000 CIR N8 N . 0.000 CIR HO2 H . 0.000 CIR H2 H . 0.000 CIR HN21 H . 0.000 CIR HN22 H . 0.000 CIR H31 H . 0.000 CIR H32 H . 0.000 CIR H41 H . 0.000 CIR H42 H . 0.000 CIR H51 H . 0.000 CIR H52 H . 0.000 CIR HN6 H . 0.000 CIR HN81 H . 0.000 CIR HN82 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CIR C1 C2 single CIR C1 O1 double CIR C1 O2 single CIR O2 HO2 single CIR C2 C3 single CIR C2 N2 single CIR C2 H2 single CIR N2 HN21 single CIR N2 HN22 single CIR C3 C4 single CIR C3 H31 single CIR C3 H32 single CIR C4 C5 single CIR C4 H41 single CIR C4 H42 single CIR C5 N6 single CIR C5 H51 single CIR C5 H52 single CIR N6 C7 single CIR N6 HN6 single CIR C7 O7 double CIR C7 N8 single CIR N8 HN81 single CIR N8 HN82 single # data_comp_CKI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CKI C1 C . 0.000 CKI N2 N . 0.000 CKI C3 C . 0.000 CKI C4 C . 0.000 CKI C5 C . 0.000 CKI CL5 CL . 0.000 CKI C6 C . 0.000 CKI C7 C . 0.000 CKI C8 C . 0.000 CKI C9 C . 0.000 CKI C10 C . 0.000 CKI S S . 0.000 CKI O1S O . 0.000 CKI O2S O . 0.000 CKI 'N1'' N . 0.000 CKI 'C1'' C . 0.000 CKI 'C2'' C . 0.000 CKI 'N2'' N . 0.000 CKI H1 H . 0.000 CKI H3 H . 0.000 CKI H4 H . 0.000 CKI H6 H . 0.000 CKI H7 H . 0.000 CKI HN1 H . 0.000 CKI 'H1'1' H . 0.000 CKI 'H1'2' H . 0.000 CKI 'H2'1' H . 0.000 CKI 'H2'2' H . 0.000 CKI HN21 H . 0.000 CKI HN22 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CKI C1 N2 double CKI C1 C9 single CKI C1 H1 single CKI N2 C3 single CKI C3 C4 double CKI C3 H3 single CKI C4 C10 single CKI C4 H4 single CKI C5 C6 double CKI C5 C10 single CKI C5 CL5 single CKI C6 C7 single CKI C6 H6 single CKI C7 C8 double CKI C7 H7 single CKI C8 C9 single CKI C8 S single CKI C9 C10 double CKI S O1S double CKI S O2S double CKI S 'N1'' single CKI 'N1'' 'C1'' single CKI 'N1'' HN1 single CKI 'C1'' 'C2'' single CKI 'C1'' 'H1'1' single CKI 'C1'' 'H1'2' single CKI 'C2'' 'N2'' single CKI 'C2'' 'H2'1' single CKI 'C2'' 'H2'2' single CKI 'N2'' HN21 single CKI 'N2'' HN22 single # data_comp_CLA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CLA MG MG . 0.000 CLA CHA C . 0.000 CLA CHB C . 0.000 CLA CHC C . 0.000 CLA CHD C . 0.000 CLA N_A N . 0.000 CLA C1A C . 0.000 CLA C2A C . 0.000 CLA C3A C . 0.000 CLA C4A C . 0.000 CLA CMA C . 0.000 CLA CAA C . 0.000 CLA CBA C . 0.000 CLA CGA C . 0.000 CLA O1A O . 0.000 CLA O2A O . 0.000 CLA N_B N . 0.000 CLA C1B C . 0.000 CLA C2B C . 0.000 CLA C3B C . 0.000 CLA C4B C . 0.000 CLA CMB C . 0.000 CLA CAB C . 0.000 CLA CBB C . 0.000 CLA N_C N . 0.000 CLA C1C C . 0.000 CLA C2C C . 0.000 CLA C3C C . 0.000 CLA C4C C . 0.000 CLA CMC C . 0.000 CLA CAC C . 0.000 CLA CBC C . 0.000 CLA N_D N . 0.000 CLA C1D C . 0.000 CLA C2D C . 0.000 CLA C3D C . 0.000 CLA C4D C . 0.000 CLA CMD C . 0.000 CLA CAD C . 0.000 CLA OBD O . 0.000 CLA CBD C . 0.000 CLA CGD C . 0.000 CLA O1D O . 0.000 CLA O2D O . 0.000 CLA CED C . 0.000 CLA C1 C . 0.000 CLA C2 C . 0.000 CLA C3 C . 0.000 CLA C4 C . 0.000 CLA C5 C . 0.000 CLA C6 C . 0.000 CLA C7 C . 0.000 CLA C8 C . 0.000 CLA C9 C . 0.000 CLA C10 C . 0.000 CLA C11 C . 0.000 CLA C12 C . 0.000 CLA C13 C . 0.000 CLA C14 C . 0.000 CLA C15 C . 0.000 CLA C16 C . 0.000 CLA C17 C . 0.000 CLA C18 C . 0.000 CLA C19 C . 0.000 CLA C20 C . 0.000 CLA HHB H . 0.000 CLA HHC H . 0.000 CLA HHD H . 0.000 CLA H2A H . 0.000 CLA H3A H . 0.000 CLA HMA1 H . 0.000 CLA HMA2 H . 0.000 CLA HMA3 H . 0.000 CLA HAA1 H . 0.000 CLA HAA2 H . 0.000 CLA HBA1 H . 0.000 CLA HBA2 H . 0.000 CLA HMB1 H . 0.000 CLA HMB2 H . 0.000 CLA HMB3 H . 0.000 CLA HMC1 H . 0.000 CLA HMC2 H . 0.000 CLA HMC3 H . 0.000 CLA HAB H . 0.000 CLA HBB1 H . 0.000 CLA HBB2 H . 0.000 CLA HAC1 H . 0.000 CLA HAC2 H . 0.000 CLA HBC1 H . 0.000 CLA HBC2 H . 0.000 CLA HBC3 H . 0.000 CLA HMD1 H . 0.000 CLA HMD2 H . 0.000 CLA HMD3 H . 0.000 CLA HBD H . 0.000 CLA HED1 H . 0.000 CLA HED2 H . 0.000 CLA HED3 H . 0.000 CLA H11 H . 0.000 CLA H12 H . 0.000 CLA H2 H . 0.000 CLA H41 H . 0.000 CLA H42 H . 0.000 CLA H43 H . 0.000 CLA H51 H . 0.000 CLA H52 H . 0.000 CLA H61 H . 0.000 CLA H62 H . 0.000 CLA H71 H . 0.000 CLA H72 H . 0.000 CLA H8 H . 0.000 CLA H91 H . 0.000 CLA H92 H . 0.000 CLA H93 H . 0.000 CLA H101 H . 0.000 CLA H102 H . 0.000 CLA H111 H . 0.000 CLA H112 H . 0.000 CLA H121 H . 0.000 CLA H122 H . 0.000 CLA H13 H . 0.000 CLA H141 H . 0.000 CLA H142 H . 0.000 CLA H143 H . 0.000 CLA H151 H . 0.000 CLA H152 H . 0.000 CLA H161 H . 0.000 CLA H162 H . 0.000 CLA H171 H . 0.000 CLA H172 H . 0.000 CLA H18 H . 0.000 CLA H191 H . 0.000 CLA H192 H . 0.000 CLA H193 H . 0.000 CLA H201 H . 0.000 CLA H202 H . 0.000 CLA H203 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CLA MG N_A single CLA MG N_B single CLA MG N_C single CLA MG N_D single CLA CHA C1A single CLA CHA C4D double CLA CHA CBD single CLA CHB C4A double CLA CHB C1B single CLA CHB HHB single CLA CHC C4B single CLA CHC C1C double CLA CHC HHC single CLA CHD C4C single CLA CHD C1D double CLA CHD HHD single CLA N_A C1A double CLA N_A C4A single CLA C1A C2A single CLA C2A C3A single CLA C2A CAA single CLA C2A H2A single CLA C3A C4A single CLA C3A CMA single CLA C3A H3A single CLA CMA HMA1 single CLA CMA HMA2 single CLA CMA HMA3 single CLA CAA CBA single CLA CAA HAA1 single CLA CAA HAA2 single CLA CBA CGA single CLA CBA HBA1 single CLA CBA HBA2 single CLA CGA O1A double CLA CGA O2A single CLA O2A C1 single CLA N_B C1B single CLA N_B C4B single CLA C1B C2B double CLA C2B C3B single CLA C2B CMB single CLA C3B C4B double CLA C3B CAB single CLA CMB HMB1 single CLA CMB HMB2 single CLA CMB HMB3 single CLA CAB CBB double CLA CAB HAB single CLA CBB HBB1 single CLA CBB HBB2 single CLA N_C C1C single CLA N_C C4C double CLA C1C C2C single CLA C2C C3C double CLA C2C CMC single CLA C3C C4C single CLA C3C CAC single CLA CMC HMC1 single CLA CMC HMC2 single CLA CMC HMC3 single CLA CAC CBC single CLA CAC HAC1 single CLA CAC HAC2 single CLA CBC HBC1 single CLA CBC HBC2 single CLA CBC HBC3 single CLA N_D C1D single CLA N_D C4D single CLA C1D C2D single CLA C2D C3D double CLA C2D CMD single CLA C3D C4D single CLA C3D CAD single CLA CMD HMD1 single CLA CMD HMD2 single CLA CMD HMD3 single CLA CAD OBD double CLA CAD CBD single CLA CBD CGD single CLA CBD HBD single CLA CGD O1D double CLA CGD O2D single CLA O2D CED single CLA CED HED1 single CLA CED HED2 single CLA CED HED3 single CLA C1 C2 single CLA C1 H11 single CLA C1 H12 single CLA C2 C3 double CLA C2 H2 single CLA C3 C4 single CLA C3 C5 single CLA C4 H41 single CLA C4 H42 single CLA C4 H43 single CLA C5 C6 single CLA C5 H51 single CLA C5 H52 single CLA C6 C7 single CLA C6 H61 single CLA C6 H62 single CLA C7 C8 single CLA C7 H71 single CLA C7 H72 single CLA C8 C9 single CLA C8 C10 single CLA C8 H8 single CLA C9 H91 single CLA C9 H92 single CLA C9 H93 single CLA C10 C11 single CLA C10 H101 single CLA C10 H102 single CLA C11 C12 single CLA C11 H111 single CLA C11 H112 single CLA C12 C13 single CLA C12 H121 single CLA C12 H122 single CLA C13 C14 single CLA C13 C15 single CLA C13 H13 single CLA C14 H141 single CLA C14 H142 single CLA C14 H143 single CLA C15 C16 single CLA C15 H151 single CLA C15 H152 single CLA C16 C17 single CLA C16 H161 single CLA C16 H162 single CLA C17 C18 single CLA C17 H171 single CLA C17 H172 single CLA C18 C19 single CLA C18 C20 single CLA C18 H18 single CLA C19 H191 single CLA C19 H192 single CLA C19 H193 single CLA C20 H201 single CLA C20 H202 single CLA C20 H203 single # data_comp_CLB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CLB N N . 0.000 CLB CA C . 0.000 CLB CB C . 0.000 CLB OB3 O . 0.000 CLB C C . 0.000 CLB O O . 0.000 CLB OXT O . 0.000 CLB N9 N . 0.000 CLB C8 C . 0.000 CLB C7 C . 0.000 CLB C1 C . 0.000 CLB C2 C . 0.000 CLB C3 C . 0.000 CLB C6 C . 0.000 CLB C5 C . 0.000 CLB C4 C . 0.000 CLB CL4 CL . 0.000 CLB OB1 O . 0.000 CLB OB2 O . 0.000 CLB B B . -1.000 CLB C10 C . 0.000 CLB O10 O . 0.000 CLB C11 C . 0.000 CLB HN1 H . 0.000 CLB HN2 H . 0.000 CLB HA H . 0.000 CLB HB1 H . 0.000 CLB HB2 H . 0.000 CLB HXT H . 0.000 CLB HN9 H . 0.000 CLB H8 H . 0.000 CLB H71 H . 0.000 CLB H72 H . 0.000 CLB H2 H . 0.000 CLB H3 H . 0.000 CLB H6 H . 0.000 CLB H5 H . 0.000 CLB HOB1 H . 0.000 CLB HOB2 H . 0.000 CLB H111 H . 0.000 CLB H112 H . 0.000 CLB H113 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CLB N CA single CLB N HN1 single CLB N HN2 single CLB CA CB single CLB CA C single CLB CA HA single CLB CB OB3 single CLB CB HB1 single CLB CB HB2 single CLB OB3 B single CLB C O double CLB C OXT single CLB OXT HXT single CLB N9 C8 single CLB N9 C10 single CLB N9 HN9 single CLB C8 C7 single CLB C8 B single CLB C8 H8 single CLB C7 C1 single CLB C7 H71 single CLB C7 H72 single CLB C1 C2 double CLB C1 C6 single CLB C2 C3 single CLB C2 H2 single CLB C3 C4 double CLB C3 H3 single CLB C6 C5 double CLB C6 H6 single CLB C5 C4 single CLB C5 H5 single CLB C4 CL4 single CLB OB1 B single CLB OB1 HOB1 single CLB OB2 B single CLB OB2 HOB2 single CLB C10 O10 double CLB C10 C11 single CLB C11 H111 single CLB C11 H112 single CLB C11 H113 single # data_comp_CLD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CLD N N . 0.000 CLD CA C . 0.000 CLD CB C . 0.000 CLD OB3 O . 0.000 CLD C C . 0.000 CLD O O . 0.000 CLD OXT O . 0.000 CLD N9 N . 0.000 CLD C8 C . 0.000 CLD C7 C . 0.000 CLD C1 C . 0.000 CLD C2 C . 0.000 CLD C3 C . 0.000 CLD C6 C . 0.000 CLD C5 C . 0.000 CLD C4 C . 0.000 CLD CL4 CL . 0.000 CLD OB1 O . 0.000 CLD OB2 O . 0.000 CLD B B . -1.000 CLD C10 C . 0.000 CLD O10 O . 0.000 CLD C11 C . 0.000 CLD HN1 H . 0.000 CLD HN2 H . 0.000 CLD HA H . 0.000 CLD HB1 H . 0.000 CLD HB2 H . 0.000 CLD HXT H . 0.000 CLD HN9 H . 0.000 CLD H8 H . 0.000 CLD H71 H . 0.000 CLD H72 H . 0.000 CLD H2 H . 0.000 CLD H3 H . 0.000 CLD H6 H . 0.000 CLD H5 H . 0.000 CLD HOB1 H . 0.000 CLD HOB2 H . 0.000 CLD H111 H . 0.000 CLD H112 H . 0.000 CLD H113 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CLD N CA single CLD N HN1 single CLD N HN2 single CLD CA CB single CLD CA C single CLD CA HA single CLD CB OB3 single CLD CB HB1 single CLD CB HB2 single CLD OB3 B single CLD C O double CLD C OXT single CLD OXT HXT single CLD N9 C8 single CLD N9 C10 single CLD N9 HN9 single CLD C8 C7 single CLD C8 B single CLD C8 H8 single CLD C7 C1 single CLD C7 H71 single CLD C7 H72 single CLD C1 C2 double CLD C1 C6 single CLD C2 C3 single CLD C2 H2 single CLD C3 C4 double CLD C3 H3 single CLD C6 C5 double CLD C6 H6 single CLD C5 C4 single CLD C5 H5 single CLD C4 CL4 single CLD OB1 B single CLD OB1 HOB1 single CLD OB2 B single CLD OB2 HOB2 single CLD C10 O10 double CLD C10 C11 single CLD C11 H111 single CLD C11 H112 single CLD C11 H113 single # data_comp_CLL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CLL C1 C . 0.000 CLL C2 C . 0.000 CLL C3 C . 0.000 CLL C4 C . 0.000 CLL C5 C . 0.000 CLL C6 C . 0.000 CLL C7 C . 0.000 CLL C8 C . 0.000 CLL C9 C . 0.000 CLL C10 C . 0.000 CLL C11 C . 0.000 CLL C12 C . 0.000 CLL C13 C . 0.000 CLL C14 C . 0.000 CLL C15 C . 0.000 CLL C16 C . 0.000 CLL C17 C . 0.000 CLL C18 C . 0.000 CLL C19 C . 0.000 CLL C20 C . 0.000 CLL C21 C . 0.000 CLL C22 C . 0.000 CLL C23 C . 0.000 CLL C24 C . 0.000 CLL C25 C . 0.000 CLL C26 C . 0.000 CLL C27 C . 0.000 CLL C28 C . 0.000 CLL C29 C . 0.000 CLL C30 C . 0.000 CLL C31 C . 0.000 CLL C32 C . 0.000 CLL C33 C . 0.000 CLL C34 C . 0.000 CLL C35 C . 0.000 CLL C36 C . 0.000 CLL C37 C . 0.000 CLL C38 C . 0.000 CLL C39 C . 0.000 CLL C40 C . 0.000 CLL C41 C . 0.000 CLL C42 C . 0.000 CLL C43 C . 0.000 CLL C44 C . 0.000 CLL C45 C . 0.000 CLL O1 O . 0.000 CLL O2 O . 0.000 CLL H11 H . 0.000 CLL H12 H . 0.000 CLL H21 H . 0.000 CLL H22 H . 0.000 CLL H3 H . 0.000 CLL H41 H . 0.000 CLL H42 H . 0.000 CLL H6 H . 0.000 CLL H71 H . 0.000 CLL H72 H . 0.000 CLL H8 H . 0.000 CLL H9 H . 0.000 CLL H111 H . 0.000 CLL H112 H . 0.000 CLL H121 H . 0.000 CLL H122 H . 0.000 CLL H14 H . 0.000 CLL H151 H . 0.000 CLL H152 H . 0.000 CLL H161 H . 0.000 CLL H162 H . 0.000 CLL H17 H . 0.000 CLL H181 H . 0.000 CLL H182 H . 0.000 CLL H183 H . 0.000 CLL H191 H . 0.000 CLL H192 H . 0.000 CLL H193 H . 0.000 CLL H20 H . 0.000 CLL H211 H . 0.000 CLL H212 H . 0.000 CLL H213 H . 0.000 CLL H221 H . 0.000 CLL H222 H . 0.000 CLL H231 H . 0.000 CLL H232 H . 0.000 CLL H241 H . 0.000 CLL H242 H . 0.000 CLL H25 H . 0.000 CLL H261 H . 0.000 CLL H262 H . 0.000 CLL H263 H . 0.000 CLL H271 H . 0.000 CLL H272 H . 0.000 CLL H273 H . 0.000 CLL H291 H . 0.000 CLL H292 H . 0.000 CLL H301 H . 0.000 CLL H302 H . 0.000 CLL H311 H . 0.000 CLL H312 H . 0.000 CLL H321 H . 0.000 CLL H322 H . 0.000 CLL H331 H . 0.000 CLL H332 H . 0.000 CLL H341 H . 0.000 CLL H342 H . 0.000 CLL H351 H . 0.000 CLL H352 H . 0.000 CLL H36 H . 0.000 CLL H37 H . 0.000 CLL H381 H . 0.000 CLL H382 H . 0.000 CLL H39 H . 0.000 CLL H40 H . 0.000 CLL H411 H . 0.000 CLL H412 H . 0.000 CLL H421 H . 0.000 CLL H422 H . 0.000 CLL H431 H . 0.000 CLL H432 H . 0.000 CLL H441 H . 0.000 CLL H442 H . 0.000 CLL H451 H . 0.000 CLL H452 H . 0.000 CLL H453 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CLL C1 C2 single CLL C1 C10 single CLL C1 H11 single CLL C1 H12 single CLL C2 C3 single CLL C2 H21 single CLL C2 H22 single CLL C3 C4 single CLL C3 O2 single CLL C3 H3 single CLL C4 C5 single CLL C4 H41 single CLL C4 H42 single CLL C5 C6 double CLL C5 C10 single CLL C6 C7 single CLL C6 H6 single CLL C7 C8 single CLL C7 H71 single CLL C7 H72 single CLL C8 C9 single CLL C8 C14 single CLL C8 H8 single CLL C9 C10 single CLL C9 C11 single CLL C9 H9 single CLL C10 C19 single CLL C11 C12 single CLL C11 H111 single CLL C11 H112 single CLL C12 C13 single CLL C12 H121 single CLL C12 H122 single CLL C13 C14 single CLL C13 C17 single CLL C13 C18 single CLL C14 C15 single CLL C14 H14 single CLL C15 C16 single CLL C15 H151 single CLL C15 H152 single CLL C16 C17 single CLL C16 H161 single CLL C16 H162 single CLL C17 C20 single CLL C17 H17 single CLL C18 H181 single CLL C18 H182 single CLL C18 H183 single CLL C19 H191 single CLL C19 H192 single CLL C19 H193 single CLL C20 C21 single CLL C20 C22 single CLL C20 H20 single CLL C21 H211 single CLL C21 H212 single CLL C21 H213 single CLL C22 C23 single CLL C22 H221 single CLL C22 H222 single CLL C23 C24 single CLL C23 H231 single CLL C23 H232 single CLL C24 C25 single CLL C24 H241 single CLL C24 H242 single CLL C25 C26 single CLL C25 C27 single CLL C25 H25 single CLL C26 H261 single CLL C26 H262 single CLL C26 H263 single CLL C27 H271 single CLL C27 H272 single CLL C27 H273 single CLL C28 C29 single CLL C28 O1 double CLL C28 O2 single CLL C29 C30 single CLL C29 H291 single CLL C29 H292 single CLL C30 C31 single CLL C30 H301 single CLL C30 H302 single CLL C31 C32 single CLL C31 H311 single CLL C31 H312 single CLL C32 C33 single CLL C32 H321 single CLL C32 H322 single CLL C33 C34 single CLL C33 H331 single CLL C33 H332 single CLL C34 C35 single CLL C34 H341 single CLL C34 H342 single CLL C35 C36 single CLL C35 H351 single CLL C35 H352 single CLL C36 C37 double CLL C36 H36 single CLL C37 C38 single CLL C37 H37 single CLL C38 C39 single CLL C38 H381 single CLL C38 H382 single CLL C39 C40 double CLL C39 H39 single CLL C40 C41 single CLL C40 H40 single CLL C41 C42 single CLL C41 H411 single CLL C41 H412 single CLL C42 C43 single CLL C42 H421 single CLL C42 H422 single CLL C43 C44 single CLL C43 H431 single CLL C43 H432 single CLL C44 C45 single CLL C44 H441 single CLL C44 H442 single CLL C45 H451 single CLL C45 H452 single CLL C45 H453 single # data_comp_CLM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CLM C1 C . 0.000 CLM CL1A CL . 0.000 CLM CL1B CL . 0.000 CLM C2 C . 0.000 CLM O2 O . 0.000 CLM N2 N . 0.000 CLM C3 C . 0.000 CLM C4 C . 0.000 CLM O4 O . 0.000 CLM C5 C . 0.000 CLM O5 O . 0.000 CLM C6 C . 0.000 CLM C7 C . 0.000 CLM C8 C . 0.000 CLM C9 C . 0.000 CLM N9 N . 0.000 CLM O9A O . 0.000 CLM O9B O . 0.000 CLM C10 C . 0.000 CLM C11 C . 0.000 CLM H1 H . 0.000 CLM HN2 H . 0.000 CLM H3 H . 0.000 CLM H41 H . 0.000 CLM H42 H . 0.000 CLM HO4 H . 0.000 CLM H5 H . 0.000 CLM HO5 H . 0.000 CLM H7 H . 0.000 CLM H8 H . 0.000 CLM H10 H . 0.000 CLM H11 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CLM C1 CL1A single CLM C1 CL1B single CLM C1 C2 single CLM C1 H1 single CLM C2 O2 double CLM C2 N2 single CLM N2 C3 single CLM N2 HN2 single CLM C3 C4 single CLM C3 C5 single CLM C3 H3 single CLM C4 O4 single CLM C4 H41 single CLM C4 H42 single CLM O4 HO4 single CLM C5 C6 single CLM C5 O5 single CLM C5 H5 single CLM O5 HO5 single CLM C6 C7 double CLM C6 C11 single CLM C7 C8 single CLM C7 H7 single CLM C8 C9 double CLM C8 H8 single CLM C9 C10 single CLM C9 N9 single CLM N9 O9A double CLM N9 O9B double CLM C10 C11 double CLM C10 H10 single CLM C11 H11 single # data_comp_CLN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CLN FE FE . 0.000 CLN CHA C . 0.000 CLN CHB C . 0.000 CLN CHC C . 0.000 CLN CHD C . 0.000 CLN N_A N . 0.000 CLN C1A C . 0.000 CLN C2A C . 0.000 CLN C3A C . 0.000 CLN C4A C . 0.000 CLN CMA C . 0.000 CLN CAA C . 0.000 CLN CBA C . 0.000 CLN CGA C . 0.000 CLN O1A O . 0.000 CLN O2A O . 0.000 CLN N_B N . 0.000 CLN C1B C . 0.000 CLN C2B C . 0.000 CLN C3B C . 0.000 CLN C4B C . 0.000 CLN CMB C . 0.000 CLN CAB C . 0.000 CLN CBB C . 0.000 CLN N_C N . 0.000 CLN C1C C . 0.000 CLN C2C C . 0.000 CLN C3C C . 0.000 CLN C4C C . 0.000 CLN CMC C . 0.000 CLN CAC C . 0.000 CLN CBC C . 0.000 CLN S S . 0.000 CLN N_D N . 0.000 CLN C1D C . 0.000 CLN C2D C . 0.000 CLN C3D C . 0.000 CLN C4D C . 0.000 CLN CMD C . 0.000 CLN CAD C . 0.000 CLN CBD C . 0.000 CLN CGD C . 0.000 CLN O1D O . 0.000 CLN O2D O . 0.000 CLN HHA H . 0.000 CLN HHB H . 0.000 CLN HHC H . 0.000 CLN HHD H . 0.000 CLN HMA1 H . 0.000 CLN HMA2 H . 0.000 CLN HMA3 H . 0.000 CLN HAA1 H . 0.000 CLN HAA2 H . 0.000 CLN HBA1 H . 0.000 CLN HBA2 H . 0.000 CLN H2A H . 0.000 CLN HMB1 H . 0.000 CLN HMB2 H . 0.000 CLN HMB3 H . 0.000 CLN HAB H . 0.000 CLN HBB1 H . 0.000 CLN HBB2 H . 0.000 CLN HMC1 H . 0.000 CLN HMC2 H . 0.000 CLN HMC3 H . 0.000 CLN H3C H . 0.000 CLN HAC H . 0.000 CLN HBC H . 0.000 CLN HMD1 H . 0.000 CLN HMD2 H . 0.000 CLN HMD3 H . 0.000 CLN HAD1 H . 0.000 CLN HAD2 H . 0.000 CLN HBD1 H . 0.000 CLN HBD2 H . 0.000 CLN H2D H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CLN FE N_A single CLN FE N_B single CLN FE N_C single CLN FE N_D single CLN CHA C1A double CLN CHA C4D single CLN CHA HHA single CLN CHB C4A single CLN CHB C1B double CLN CHB HHB single CLN CHC C4B double CLN CHC C1C single CLN CHC HHC single CLN CHD C4C double CLN CHD C1D single CLN CHD HHD single CLN N_A C1A single CLN N_A C4A double CLN C1A C2A single CLN C2A C3A double CLN C2A CAA single CLN C3A C4A single CLN C3A CMA single CLN CMA HMA1 single CLN CMA HMA2 single CLN CMA HMA3 single CLN CAA CBA single CLN CAA HAA1 single CLN CAA HAA2 single CLN CBA CGA single CLN CBA HBA1 single CLN CBA HBA2 single CLN CGA O1A double CLN CGA O2A single CLN O2A H2A single CLN N_B C1B single CLN N_B C4B single CLN C1B C2B single CLN C2B C3B double CLN C2B CMB single CLN C3B C4B single CLN C3B CAB single CLN CMB HMB1 single CLN CMB HMB2 single CLN CMB HMB3 single CLN CAB CBB double CLN CAB HAB single CLN CBB HBB1 single CLN CBB HBB2 single CLN N_C C1C double CLN N_C C4C single CLN C1C C2C single CLN C2C C3C single CLN C2C CMC single CLN C2C S single CLN C3C C4C single CLN C3C CAC single CLN C3C H3C single CLN CMC HMC1 single CLN CMC HMC2 single CLN CMC HMC3 single CLN CAC CBC double CLN CAC HAC single CLN CBC HBC single CLN CBC S single CLN N_D C1D single CLN N_D C4D single CLN C1D C2D double CLN C2D C3D single CLN C2D CMD single CLN C3D C4D double CLN C3D CAD single CLN CMD HMD1 single CLN CMD HMD2 single CLN CMD HMD3 single CLN CAD CBD single CLN CAD HAD1 single CLN CAD HAD2 single CLN CBD CGD single CLN CBD HBD1 single CLN CBD HBD2 single CLN CGD O1D double CLN CGD O2D single CLN O2D H2D single # data_comp_CLP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CLP FE1 FE . 0.000 CLP FE2 FE . 0.000 CLP FE3 FE . 0.000 CLP FE4 FE . 0.000 CLP S1A S . 0.000 CLP S2A S . 0.000 CLP S4A S . 0.000 CLP S3A S . 0.000 CLP FE5 FE . 0.000 CLP FE6 FE . 0.000 CLP FE7 FE . 0.000 CLP FE8 FE . 0.000 CLP S1B S . 0.000 CLP S2B S . 0.000 CLP S3B S . 0.000 CLP S4B S . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CLP FE1 S1A single CLP FE1 S2A single CLP FE1 S3A single CLP FE2 S1A single CLP FE2 S2A single CLP FE2 S4A single CLP FE3 S2A single CLP FE3 S4A single CLP FE3 S3A single CLP FE4 S1A single CLP FE4 S4A single CLP FE4 S3A single CLP S1A S1B single CLP FE5 S1B single CLP FE5 S2B single CLP FE5 S4B single CLP FE6 S1B single CLP FE6 S2B single CLP FE6 S3B single CLP FE7 S2B single CLP FE7 S3B single CLP FE7 S4B single CLP FE8 S1B single CLP FE8 S3B single CLP FE8 S4B single # data_comp_CLQ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CLQ CL CL . 0.000 CLQ N1 N . 0.000 CLQ C1 C . 0.000 CLQ C2 C . 0.000 CLQ C3 C . 0.000 CLQ C4 C . 0.000 CLQ C5 C . 0.000 CLQ C6 C . 0.000 CLQ C7 C . 0.000 CLQ C8 C . 0.000 CLQ C9 C . 0.000 CLQ N2 N . 0.000 CLQ C10 C . 0.000 CLQ C11 C . 0.000 CLQ C12 C . 0.000 CLQ C13 C . 0.000 CLQ N3 N . 0.000 CLQ C14 C . 0.000 CLQ C15 C . 0.000 CLQ C16 C . 0.000 CLQ C17 C . 0.000 CLQ C18 C . 0.000 CLQ H151 H . 0.000 CLQ H152 H . 0.000 CLQ H153 H . 0.000 CLQ H141 H . 0.000 CLQ H142 H . 0.000 CLQ H171 H . 0.000 CLQ H172 H . 0.000 CLQ H173 H . 0.000 CLQ H161 H . 0.000 CLQ H162 H . 0.000 CLQ H131 H . 0.000 CLQ H132 H . 0.000 CLQ H121 H . 0.000 CLQ H122 H . 0.000 CLQ H111 H . 0.000 CLQ H112 H . 0.000 CLQ H101 H . 0.000 CLQ H181 H . 0.000 CLQ H182 H . 0.000 CLQ H183 H . 0.000 CLQ HN21 H . 0.000 CLQ H21 H . 0.000 CLQ H11 H . 0.000 CLQ H51 H . 0.000 CLQ H61 H . 0.000 CLQ H81 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CLQ CL C7 single CLQ N1 C1 double CLQ N1 C9 single CLQ C1 C2 single CLQ C1 H11 single CLQ C2 C3 double CLQ C2 H21 single CLQ C3 C4 single CLQ C3 N2 single CLQ C4 C5 double CLQ C4 C9 single CLQ C5 C6 single CLQ C5 H51 single CLQ C6 C7 double CLQ C6 H61 single CLQ C7 C8 single CLQ C8 C9 double CLQ C8 H81 single CLQ N2 C10 single CLQ N2 HN21 single CLQ C10 C11 single CLQ C10 C18 single CLQ C10 H101 single CLQ C11 C12 single CLQ C11 H111 single CLQ C11 H112 single CLQ C12 C13 single CLQ C12 H121 single CLQ C12 H122 single CLQ C13 N3 single CLQ C13 H131 single CLQ C13 H132 single CLQ N3 C14 single CLQ N3 C16 single CLQ C14 C15 single CLQ C14 H141 single CLQ C14 H142 single CLQ C15 H151 single CLQ C15 H152 single CLQ C15 H153 single CLQ C16 C17 single CLQ C16 H161 single CLQ C16 H162 single CLQ C17 H171 single CLQ C17 H172 single CLQ C17 H173 single CLQ C18 H181 single CLQ C18 H182 single CLQ C18 H183 single # data_comp_CLT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CLT CA C . 0.000 CLT CB1 C . 0.000 CLT CG C . 0.000 CLT CD C . 0.000 CLT CE1 C . 0.000 CLT CE2 C . 0.000 CLT CZ1 C . 0.000 CLT CZ2 C . 0.000 CLT CH C . 0.000 CLT CB2 C . 0.000 CLT OG1 O . 0.000 CLT OG2 O . 0.000 CLT HA1 H . 0.000 CLT HA2 H . 0.000 CLT HB11 H . 0.000 CLT HB12 H . 0.000 CLT HG1 H . 0.000 CLT HG2 H . 0.000 CLT HE1 H . 0.000 CLT HE2 H . 0.000 CLT HZ1 H . 0.000 CLT HZ2 H . 0.000 CLT HH H . 0.000 CLT HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CLT CA CB1 single CLT CA CB2 single CLT CA HA1 single CLT CA HA2 single CLT CB1 CG single CLT CB1 HB11 single CLT CB1 HB12 single CLT CG CD single CLT CG HG1 single CLT CG HG2 single CLT CD CE1 double CLT CD CE2 single CLT CE1 CZ1 single CLT CE1 HE1 single CLT CE2 CZ2 double CLT CE2 HE2 single CLT CZ1 CH double CLT CZ1 HZ1 single CLT CZ2 CH single CLT CZ2 HZ2 single CLT CH HH single CLT CB2 OG1 double CLT CB2 OG2 single CLT OG2 HO2 single # data_comp_CLX # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CLX C1 C . 0.000 CLX C C . 0.000 CLX O O . 0.000 CLX CL1 CL . 0.000 CLX CL2 CL . 0.000 CLX CL3 CL . 0.000 CLX H H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CLX C1 C single CLX C1 CL1 single CLX C1 CL2 single CLX C1 CL3 single CLX C O double CLX C H single # data_comp_CM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CM C1 C . 0.000 CM C2 C . 0.000 CM O1 O . 0.000 CM O2 O . 0.000 CM H21 H . 0.000 CM H22 H . 0.000 CM H23 H . 0.000 CM HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CM C1 C2 single CM C1 O1 double CM C1 O2 single CM C2 H21 single CM C2 H22 single CM C2 H23 single CM O2 HO2 single # data_comp_CMC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CMC AN1 N . 0.000 CMC AC2 C . 0.000 CMC AN3 N . 0.000 CMC AC4 C . 0.000 CMC AC5 C . 0.000 CMC AC6 C . 0.000 CMC AN6 N . 0.000 CMC AN7 N . 0.000 CMC AC8 C . 0.000 CMC AN9 N . 0.000 CMC AC1* C . 0.000 CMC AC2* C . 0.000 CMC AO2* O . 0.000 CMC AC3* C . 0.000 CMC AO3* O . 0.000 CMC AP3* P . 0.000 CMC AO7 O . 0.000 CMC AO8 O . 0.000 CMC AO9 O . 0.000 CMC AC4* C . 0.000 CMC AO4* O . 0.000 CMC AC5* C . 0.000 CMC AO5* O . 0.000 CMC AP1 P . 0.000 CMC AO1 O . 0.000 CMC AO2 O . 0.000 CMC AO3 O . 0.000 CMC AP2 P . 0.000 CMC AO4 O . 0.000 CMC AO5 O . 0.000 CMC AO6 O . 0.000 CMC PC11 C . 0.000 CMC PC12 C . 0.000 CMC PC13 C . 0.000 CMC PC14 C . 0.000 CMC PC10 C . 0.000 CMC PO10 O . 0.000 CMC PC9 C . 0.000 CMC PO9 O . 0.000 CMC PN8 N . 0.000 CMC PC7 C . 0.000 CMC PC6 C . 0.000 CMC PC5 C . 0.000 CMC PO5 O . 0.000 CMC PN4 N . 0.000 CMC PC3 C . 0.000 CMC PC2 C . 0.000 CMC PS1 S . 0.000 CMC C1 C . 0.000 CMC C2 C . 0.000 CMC O21 O . 0.000 CMC O22 O . 0.000 CMC AH2 H . 0.000 CMC AH61 H . 0.000 CMC AH62 H . 0.000 CMC AH8 H . 0.000 CMC AH1* H . 0.000 CMC AH2* H . 0.000 CMC AHO2 H . 0.000 CMC AH3* H . 0.000 CMC HOA8 H . 0.000 CMC HOA9 H . 0.000 CMC AH4* H . 0.000 CMC AH51 H . 0.000 CMC AH52 H . 0.000 CMC HOA2 H . 0.000 CMC HOA5 H . 0.000 CMC H121 H . 0.000 CMC H122 H . 0.000 CMC H131 H . 0.000 CMC H132 H . 0.000 CMC H133 H . 0.000 CMC H141 H . 0.000 CMC H142 H . 0.000 CMC H143 H . 0.000 CMC H10 H . 0.000 CMC HO1 H . 0.000 CMC HN8 H . 0.000 CMC H71 H . 0.000 CMC H72 H . 0.000 CMC H61 H . 0.000 CMC H62 H . 0.000 CMC HN4 H . 0.000 CMC H31 H . 0.000 CMC H32 H . 0.000 CMC H21 H . 0.000 CMC H22 H . 0.000 CMC H11 H . 0.000 CMC H12 H . 0.000 CMC HO22 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CMC AN1 AC2 single CMC AN1 AC6 double CMC AC2 AN3 double CMC AC2 AH2 single CMC AN3 AC4 single CMC AC4 AC5 double CMC AC4 AN9 single CMC AC5 AC6 single CMC AC5 AN7 single CMC AC6 AN6 single CMC AN6 AH61 single CMC AN6 AH62 single CMC AN7 AC8 double CMC AC8 AN9 single CMC AC8 AH8 single CMC AN9 AC1* single CMC AC1* AC2* single CMC AC1* AO4* single CMC AC1* AH1* single CMC AC2* AC3* single CMC AC2* AO2* single CMC AC2* AH2* single CMC AO2* AHO2 single CMC AC3* AC4* single CMC AC3* AO3* single CMC AC3* AH3* single CMC AO3* AP3* single CMC AP3* AO7 double CMC AP3* AO8 single CMC AP3* AO9 single CMC AO8 HOA8 single CMC AO9 HOA9 single CMC AC4* AC5* single CMC AC4* AO4* single CMC AC4* AH4* single CMC AC5* AO5* single CMC AC5* AH51 single CMC AC5* AH52 single CMC AO5* AP1 single CMC AP1 AO1 double CMC AP1 AO2 single CMC AP1 AO3 single CMC AO2 HOA2 single CMC AO3 AP2 single CMC AP2 AO4 double CMC AP2 AO5 single CMC AP2 AO6 single CMC AO5 HOA5 single CMC AO6 PC12 single CMC PC11 PC10 single CMC PC11 PC12 single CMC PC11 PC13 single CMC PC11 PC14 single CMC PC12 H121 single CMC PC12 H122 single CMC PC13 H131 single CMC PC13 H132 single CMC PC13 H133 single CMC PC14 H141 single CMC PC14 H142 single CMC PC14 H143 single CMC PC10 PC9 single CMC PC10 PO10 single CMC PC10 H10 single CMC PO10 HO1 single CMC PC9 PO9 double CMC PC9 PN8 single CMC PN8 PC7 single CMC PN8 HN8 single CMC PC7 PC6 single CMC PC7 H71 single CMC PC7 H72 single CMC PC6 PC5 single CMC PC6 H61 single CMC PC6 H62 single CMC PC5 PN4 single CMC PC5 PO5 double CMC PN4 PC3 single CMC PN4 HN4 single CMC PC3 PC2 single CMC PC3 H31 single CMC PC3 H32 single CMC PC2 PS1 single CMC PC2 H21 single CMC PC2 H22 single CMC PS1 C1 single CMC C1 C2 single CMC C1 H11 single CMC C1 H12 single CMC C2 O21 double CMC C2 O22 single CMC O22 HO22 single # data_comp_CMD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CMD C1 C . 0.000 CMD C2 C . 0.000 CMD C3 C . 0.000 CMD C4 C . 0.000 CMD O4 O . 0.000 CMD C5 C . 0.000 CMD C6 C . 0.000 CMD O6 O . 0.000 CMD C7 C . 0.000 CMD C8 C . 0.000 CMD O8 O . 0.000 CMD C9 C . 0.000 CMD C10 C . 0.000 CMD O10 O . 0.000 CMD C11 C . 0.000 CMD C12 C . 0.000 CMD O12 O . 0.000 CMD C13 C . 0.000 CMD O13 O . 0.000 CMD C14 C . 0.000 CMD O14 O . 0.000 CMD C15 C . 0.000 CMD C16 C . 0.000 CMD C17 C . 0.000 CMD O17 O . 0.000 CMD C18 C . 0.000 CMD C19 C . 0.000 CMD O19 O . 0.000 CMD C20 C . 0.000 CMD C21 C . 0.000 CMD C1* C . 0.000 CMD C2* C . 0.000 CMD C3* C . 0.000 CMD C4* C . 0.000 CMD O4* O . 0.000 CMD C5* C . 0.000 CMD O5* O . 0.000 CMD C6* C . 0.000 CMD N3* N . 0.000 CMD C33 C . 0.000 CMD C23 C . 0.000 CMD O16 O . 0.000 CMD C63 C . 0.000 CMD C53 C . 0.000 CMD C73 C . 0.000 CMD N73 N . 0.000 CMD H1 H . 0.000 CMD H2 H . 0.000 CMD H3 H . 0.000 CMD HO8 H . 0.000 CMD H10 H . 0.000 CMD H111 H . 0.000 CMD H112 H . 0.000 CMD HO12 H . 0.000 CMD H141 H . 0.000 CMD H142 H . 0.000 CMD HO14 H . 0.000 CMD H151 H . 0.000 CMD H152 H . 0.000 CMD HO17 H . 0.000 CMD H211 H . 0.000 CMD H212 H . 0.000 CMD H213 H . 0.000 CMD H1* H . 0.000 CMD H2*1 H . 0.000 CMD H2*2 H . 0.000 CMD H3* H . 0.000 CMD H4* H . 0.000 CMD HO4* H . 0.000 CMD H5* H . 0.000 CMD H6*1 H . 0.000 CMD H6*2 H . 0.000 CMD H6*3 H . 0.000 CMD H33 H . 0.000 CMD H231 H . 0.000 CMD H232 H . 0.000 CMD H531 H . 0.000 CMD H532 H . 0.000 CMD H631 H . 0.000 CMD H632 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CMD C1 C2 double CMD C1 C20 single CMD C1 H1 single CMD C2 C3 single CMD C2 H2 single CMD C3 C4 double CMD C3 H3 single CMD C4 C5 single CMD C4 O4 single CMD O4 C21 single CMD C5 C6 single CMD C5 C20 double CMD C6 C7 single CMD C6 O6 double CMD C7 C8 double CMD C7 C18 single CMD C8 C9 single CMD C8 O8 single CMD O8 HO8 single CMD C9 C10 single CMD C9 C16 double CMD C10 C11 single CMD C10 O10 single CMD C10 H10 single CMD O10 C1* single CMD C11 C12 single CMD C11 H111 single CMD C11 H112 single CMD C12 C15 single CMD C12 O12 single CMD C12 C13 single CMD O12 HO12 single CMD C13 C14 single CMD C13 O13 double CMD C14 O14 single CMD C14 H141 single CMD C14 H142 single CMD O14 HO14 single CMD C15 C16 single CMD C15 H151 single CMD C15 H152 single CMD C16 C17 single CMD C17 C18 double CMD C17 O17 single CMD O17 HO17 single CMD C18 C19 single CMD C19 C20 single CMD C19 O19 double CMD C21 H211 single CMD C21 H212 single CMD C21 H213 single CMD C1* C2* single CMD C1* O5* single CMD C1* H1* single CMD C2* C3* single CMD C2* H2*1 single CMD C2* H2*2 single CMD C3* C4* single CMD C3* N3* single CMD C3* H3* single CMD C4* C5* single CMD C4* O4* single CMD C4* H4* single CMD O4* HO4* single CMD C5* C6* single CMD C5* O5* single CMD C5* H5* single CMD C6* H6*1 single CMD C6* H6*2 single CMD C6* H6*3 single CMD N3* C33 single CMD N3* C53 single CMD C33 C23 single CMD C33 C73 single CMD C33 H33 single CMD C23 O16 single CMD C23 H231 single CMD C23 H232 single CMD O16 C63 single CMD C63 C53 single CMD C63 H631 single CMD C63 H632 single CMD C53 H531 single CMD C53 H532 single CMD C73 N73 triple # data_comp_CME # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CME N N . 0.000 CME CA C . 0.000 CME CB C . 0.000 CME SG S . 0.000 CME SD S . 0.000 CME CE C . 0.000 CME CZ C . 0.000 CME OH O . 0.000 CME C C . 0.000 CME O O . 0.000 CME OXT O . 0.000 CME HN1 H . 0.000 CME HN2 H . 0.000 CME HA H . 0.000 CME HB1 H . 0.000 CME HB2 H . 0.000 CME HE1 H . 0.000 CME HE2 H . 0.000 CME HZ1 H . 0.000 CME HZ2 H . 0.000 CME HO H . 0.000 CME HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CME N CA single CME N HN1 single CME N HN2 single CME CA CB single CME CA C single CME CA HA single CME CB SG single CME CB HB1 single CME CB HB2 single CME SG SD single CME SD CE single CME CE CZ single CME CE HE1 single CME CE HE2 single CME CZ OH single CME CZ HZ1 single CME CZ HZ2 single CME OH HO single CME C O double CME C OXT single CME OXT HXT single # data_comp_CMS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CMS C1 C . 0.000 CMS C2 C . 0.000 CMS C3 C . 0.000 CMS C4 C . 0.000 CMS N1 N . 0.000 CMS N3 N . 0.000 CMS O1 O . 0.000 CMS O2 O . 0.000 CMS O3 O . 0.000 CMS H21 H . 0.000 CMS H22 H . 0.000 CMS H23 H . 0.000 CMS H31 H . 0.000 CMS H32 H . 0.000 CMS HN11 H . 0.000 CMS HN12 H . 0.000 CMS HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CMS C1 N1 single CMS C1 N3 single CMS C1 O3 double CMS C2 N3 single CMS C2 H21 single CMS C2 H22 single CMS C2 H23 single CMS C3 N3 single CMS C3 C4 single CMS C3 H31 single CMS C3 H32 single CMS C4 O1 double CMS C4 O2 single CMS N1 HN11 single CMS N1 HN12 single CMS O2 HO2 single # data_comp_CMT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CMT N N . 0.000 CMT CA C . 0.000 CMT C C . 0.000 CMT O O . 0.000 CMT CB C . 0.000 CMT SG S . 0.000 CMT OXT O . 0.000 CMT C1 C . 0.000 CMT H H . 0.000 CMT HN2 H . 0.000 CMT HA H . 0.000 CMT HB1 H . 0.000 CMT HB2 H . 0.000 CMT HG H . 0.000 CMT H11 H . 0.000 CMT H12 H . 0.000 CMT H13 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CMT N CA single CMT N H single CMT N HN2 single CMT CA C single CMT CA CB single CMT CA HA single CMT C O double CMT C OXT single CMT CB SG single CMT CB HB1 single CMT CB HB2 single CMT SG HG single CMT OXT C1 single CMT C1 H11 single CMT C1 H12 single CMT C1 H13 single # data_comp_CMX # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CMX AN1 N . 0.000 CMX AC2 C . 0.000 CMX AN3 N . 0.000 CMX AC4 C . 0.000 CMX AC5 C . 0.000 CMX AC6 C . 0.000 CMX AN6 N . 0.000 CMX AN7 N . 0.000 CMX AC8 C . 0.000 CMX AN9 N . 0.000 CMX AC1* C . 0.000 CMX AC2* C . 0.000 CMX AO2* O . 0.000 CMX AC3* C . 0.000 CMX AO3* O . 0.000 CMX AP3* P . 0.000 CMX AO7 O . 0.000 CMX AO8 O . 0.000 CMX AO9 O . 0.000 CMX AC4* C . 0.000 CMX AO4* O . 0.000 CMX AC5* C . 0.000 CMX AO5* O . 0.000 CMX AP1 P . 0.000 CMX AO1 O . 0.000 CMX AO2 O . 0.000 CMX AO3 O . 0.000 CMX AP2 P . 0.000 CMX AO4 O . 0.000 CMX AO5 O . 0.000 CMX AO6 O . 0.000 CMX PC11 C . 0.000 CMX PC12 C . 0.000 CMX PC13 C . 0.000 CMX PC14 C . 0.000 CMX PC10 C . 0.000 CMX PO10 O . 0.000 CMX PC9 C . 0.000 CMX PO9 O . 0.000 CMX PN8 N . 0.000 CMX PC7 C . 0.000 CMX PC6 C . 0.000 CMX PC5 C . 0.000 CMX PO5 O . 0.000 CMX PN4 N . 0.000 CMX PC3 C . 0.000 CMX PC2 C . 0.000 CMX C1 C . 0.000 CMX C2 C . 0.000 CMX O21 O . 0.000 CMX O22 O . 0.000 CMX AH2 H . 0.000 CMX AH61 H . 0.000 CMX AH62 H . 0.000 CMX AH8 H . 0.000 CMX AH1* H . 0.000 CMX AH2* H . 0.000 CMX AHO2 H . 0.000 CMX AH3* H . 0.000 CMX HOA8 H . 0.000 CMX HOA9 H . 0.000 CMX AH4* H . 0.000 CMX AH51 H . 0.000 CMX AH52 H . 0.000 CMX HOA2 H . 0.000 CMX HOA5 H . 0.000 CMX H121 H . 0.000 CMX H122 H . 0.000 CMX H131 H . 0.000 CMX H132 H . 0.000 CMX H133 H . 0.000 CMX H141 H . 0.000 CMX H142 H . 0.000 CMX H143 H . 0.000 CMX H10 H . 0.000 CMX HO1 H . 0.000 CMX HN8 H . 0.000 CMX H71 H . 0.000 CMX H72 H . 0.000 CMX H61 H . 0.000 CMX H62 H . 0.000 CMX HN4 H . 0.000 CMX H31 H . 0.000 CMX H32 H . 0.000 CMX H21 H . 0.000 CMX H22 H . 0.000 CMX H11 H . 0.000 CMX H12 H . 0.000 CMX HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CMX AN1 AC2 single CMX AN1 AC6 double CMX AC2 AN3 double CMX AC2 AH2 single CMX AN3 AC4 single CMX AC4 AC5 double CMX AC4 AN9 single CMX AC5 AC6 single CMX AC5 AN7 single CMX AC6 AN6 single CMX AN6 AH61 single CMX AN6 AH62 single CMX AN7 AC8 double CMX AC8 AN9 single CMX AC8 AH8 single CMX AN9 AC1* single CMX AC1* AC2* single CMX AC1* AO4* single CMX AC1* AH1* single CMX AC2* AC3* single CMX AC2* AO2* single CMX AC2* AH2* single CMX AO2* AHO2 single CMX AC3* AC4* single CMX AC3* AO3* single CMX AC3* AH3* single CMX AO3* AP3* single CMX AP3* AO7 double CMX AP3* AO8 single CMX AP3* AO9 single CMX AO8 HOA8 single CMX AO9 HOA9 single CMX AC4* AC5* single CMX AC4* AO4* single CMX AC4* AH4* single CMX AC5* AO5* single CMX AC5* AH51 single CMX AC5* AH52 single CMX AO5* AP1 single CMX AP1 AO1 double CMX AP1 AO2 single CMX AP1 AO3 single CMX AO2 HOA2 single CMX AO3 AP2 single CMX AP2 AO4 double CMX AP2 AO5 single CMX AP2 AO6 single CMX AO5 HOA5 single CMX AO6 PC12 single CMX PC11 PC10 single CMX PC11 PC12 single CMX PC11 PC13 single CMX PC11 PC14 single CMX PC12 H121 single CMX PC12 H122 single CMX PC13 H131 single CMX PC13 H132 single CMX PC13 H133 single CMX PC14 H141 single CMX PC14 H142 single CMX PC14 H143 single CMX PC10 PC9 single CMX PC10 PO10 single CMX PC10 H10 single CMX PO10 HO1 single CMX PC9 PO9 double CMX PC9 PN8 single CMX PN8 PC7 single CMX PN8 HN8 single CMX PC7 PC6 single CMX PC7 H71 single CMX PC7 H72 single CMX PC6 PC5 single CMX PC6 H61 single CMX PC6 H62 single CMX PC5 PN4 single CMX PC5 PO5 double CMX PN4 PC3 single CMX PN4 HN4 single CMX PC3 PC2 single CMX PC3 H31 single CMX PC3 H32 single CMX PC2 C1 single CMX PC2 H21 single CMX PC2 H22 single CMX C1 C2 single CMX C1 H11 single CMX C1 H12 single CMX C2 O21 double CMX C2 O22 single CMX O22 HO2 single # data_comp_CN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CN C1 C . 0.000 CN N1 N . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CN C1 N1 triple # data_comp_CNA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CNA AP P . 0.000 CNA AO1 O . 0.000 CNA AO2 O . 0.000 CNA AO5* O . 0.000 CNA AC5* C . 0.000 CNA AC4* C . 0.000 CNA AO4* O . 0.000 CNA AC3* C . 0.000 CNA AO3* O . 0.000 CNA AC2* C . 0.000 CNA AO2* O . 0.000 CNA AC1* C . 0.000 CNA AN9 N . 0.000 CNA AC8 C . 0.000 CNA AN7 N . 0.000 CNA AC5 C . 0.000 CNA AC6 C . 0.000 CNA AN6 N . 0.000 CNA AN1 N . 0.000 CNA AC2 C . 0.000 CNA AN3 N . 0.000 CNA AC4 C . 0.000 CNA O3 O . 0.000 CNA NP P . 0.000 CNA NO1 O . 0.000 CNA NO2 O . -1.000 CNA NO5* O . 0.000 CNA NC5* C . 0.000 CNA NC4* C . 0.000 CNA C4* C . 0.000 CNA NC3* C . 0.000 CNA NO3* O . 0.000 CNA NC2* C . 0.000 CNA NO2* O . 0.000 CNA NC1* C . 0.000 CNA NN1 N . 1.000 CNA NC2 C . 0.000 CNA NC3 C . 0.000 CNA NC7 C . 0.000 CNA NO7 O . 0.000 CNA NN7 N . 0.000 CNA NC4 C . 0.000 CNA NC5 C . 0.000 CNA NC6 C . 0.000 CNA HOA2 H . 0.000 CNA AH51 H . 0.000 CNA AH52 H . 0.000 CNA AH4* H . 0.000 CNA AH3* H . 0.000 CNA AHO3 H . 0.000 CNA AH2* H . 0.000 CNA AHO2 H . 0.000 CNA AH1* H . 0.000 CNA AH8 H . 0.000 CNA AH61 H . 0.000 CNA AH62 H . 0.000 CNA AH2 H . 0.000 CNA NH51 H . 0.000 CNA NH52 H . 0.000 CNA NH4* H . 0.000 CNA NH3* H . 0.000 CNA NHO3 H . 0.000 CNA NH2* H . 0.000 CNA NHO2 H . 0.000 CNA NH1* H . 0.000 CNA NH2 H . 0.000 CNA NH71 H . 0.000 CNA NH72 H . 0.000 CNA NH4 H . 0.000 CNA NH5 H . 0.000 CNA NH6 H . 0.000 CNA H4*1 H . 0.000 CNA H4*2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CNA AP AO1 double CNA AP AO2 single CNA AP AO5* single CNA AP O3 single CNA AO2 HOA2 single CNA AO5* AC5* single CNA AC5* AC4* single CNA AC5* AH51 single CNA AC5* AH52 single CNA AC4* AO4* single CNA AC4* AC3* single CNA AC4* AH4* single CNA AO4* AC1* single CNA AC3* AO3* single CNA AC3* AC2* single CNA AC3* AH3* single CNA AO3* AHO3 single CNA AC2* AO2* single CNA AC2* AC1* single CNA AC2* AH2* single CNA AO2* AHO2 single CNA AC1* AN9 single CNA AC1* AH1* single CNA AN9 AC8 single CNA AN9 AC4 single CNA AC8 AN7 double CNA AC8 AH8 single CNA AN7 AC5 single CNA AC5 AC6 single CNA AC5 AC4 double CNA AC6 AN6 single CNA AC6 AN1 double CNA AN6 AH61 single CNA AN6 AH62 single CNA AN1 AC2 single CNA AC2 AN3 double CNA AC2 AH2 single CNA AN3 AC4 single CNA O3 NP single CNA NP NO1 double CNA NP NO2 single CNA NP NO5* single CNA NO5* NC5* single CNA NC5* NC4* single CNA NC5* NH51 single CNA NC5* NH52 single CNA NC4* C4* single CNA NC4* NC3* single CNA NC4* NH4* single CNA C4* NC1* single CNA C4* H4*1 single CNA C4* H4*2 single CNA NC3* NO3* single CNA NC3* NC2* single CNA NC3* NH3* single CNA NO3* NHO3 single CNA NC2* NO2* single CNA NC2* NC1* single CNA NC2* NH2* single CNA NO2* NHO2 single CNA NC1* NN1 single CNA NC1* NH1* single CNA NN1 NC2 single CNA NN1 NC6 double CNA NC2 NC3 double CNA NC2 NH2 single CNA NC3 NC7 single CNA NC3 NC4 single CNA NC7 NO7 double CNA NC7 NN7 single CNA NN7 NH71 single CNA NN7 NH72 single CNA NC4 NC5 double CNA NC4 NH4 single CNA NC5 NC6 single CNA NC5 NH5 single CNA NC6 NH6 single # data_comp_CND # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CND AP P . 0.000 CND AO1 O . 0.000 CND AO2 O . 0.000 CND AO5* O . 0.000 CND AC5* C . 0.000 CND AC4* C . 0.000 CND AO4* O . 0.000 CND AC3* C . 0.000 CND AO3* O . 0.000 CND AC2* C . 0.000 CND AO2* O . 0.000 CND AC1* C . 0.000 CND AN9 N . 0.000 CND AC8 C . 0.000 CND AN7 N . 0.000 CND AC5 C . 0.000 CND AC6 C . 0.000 CND AN6 N . 0.000 CND AN1 N . 0.000 CND AC2 C . 0.000 CND AN3 N . 0.000 CND AC4 C . 0.000 CND O3 O . 0.000 CND NP P . 0.000 CND NO1 O . 0.000 CND NO2 O . -1.000 CND NO5* O . 0.000 CND NC5* C . 0.000 CND NC4* C . 0.000 CND NO4* O . 0.000 CND NC3* C . 0.000 CND NO3* O . 0.000 CND NC2* C . 0.000 CND NO2* O . 0.000 CND NC1* C . 0.000 CND NC1 C . 0.000 CND NC2 C . 0.000 CND NC3 C . 0.000 CND NC7 C . 0.000 CND NO7 O . 0.000 CND NN7 N . 0.000 CND NC4 C . 0.000 CND NN5 N . 1.000 CND NC6 C . 0.000 CND HOA2 H . 0.000 CND AH51 H . 0.000 CND AH52 H . 0.000 CND AH4* H . 0.000 CND AH3* H . 0.000 CND AHO3 H . 0.000 CND AH2* H . 0.000 CND AHO2 H . 0.000 CND AH1* H . 0.000 CND AH8 H . 0.000 CND AH61 H . 0.000 CND AH62 H . 0.000 CND AH2 H . 0.000 CND NH51 H . 0.000 CND NH52 H . 0.000 CND NH4* H . 0.000 CND NH3* H . 0.000 CND NHO3 H . 0.000 CND NH2* H . 0.000 CND NHO2 H . 0.000 CND NH1* H . 0.000 CND NH2 H . 0.000 CND NH71 H . 0.000 CND NH72 H . 0.000 CND NH4 H . 0.000 CND NH5 H . 0.000 CND NH6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CND AP AO1 double CND AP AO2 single CND AP AO5* single CND AP O3 single CND AO2 HOA2 single CND AO5* AC5* single CND AC5* AC4* single CND AC5* AH51 single CND AC5* AH52 single CND AC4* AO4* single CND AC4* AC3* single CND AC4* AH4* single CND AO4* AC1* single CND AC3* AO3* single CND AC3* AC2* single CND AC3* AH3* single CND AO3* AHO3 single CND AC2* AO2* single CND AC2* AC1* single CND AC2* AH2* single CND AO2* AHO2 single CND AC1* AN9 single CND AC1* AH1* single CND AN9 AC8 single CND AN9 AC4 single CND AC8 AN7 double CND AC8 AH8 single CND AN7 AC5 single CND AC5 AC6 single CND AC5 AC4 double CND AC6 AN6 single CND AC6 AN1 double CND AN6 AH61 single CND AN6 AH62 single CND AN1 AC2 single CND AC2 AN3 double CND AC2 AH2 single CND AN3 AC4 single CND O3 NP single CND NP NO1 double CND NP NO2 single CND NP NO5* single CND NO5* NC5* single CND NC5* NC4* single CND NC5* NH51 single CND NC5* NH52 single CND NC4* NO4* single CND NC4* NC3* single CND NC4* NH4* single CND NO4* NC1* single CND NC3* NO3* single CND NC3* NC2* single CND NC3* NH3* single CND NO3* NHO3 single CND NC2* NO2* single CND NC2* NC1* single CND NC2* NH2* single CND NO2* NHO2 single CND NC1* NC1 single CND NC1* NH1* single CND NC1 NC2 double CND NC1 NC6 single CND NC2 NC3 single CND NC2 NH2 single CND NC3 NC7 single CND NC3 NC4 double CND NC7 NO7 double CND NC7 NN7 single CND NN7 NH71 single CND NN7 NH72 single CND NC4 NN5 single CND NC4 NH4 single CND NN5 NC6 double CND NN5 NH5 single CND NC6 NH6 single # data_comp_CNM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CNM C1 C . 0.000 CNM O1 O . 0.000 CNM N1 N . 0.000 CNM C2 C . 0.000 CNM HN1 H . 0.000 CNM HN2 H . 0.000 CNM H21 H . 0.000 CNM H22 H . 0.000 CNM H23 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CNM C1 C2 single CNM C1 O1 double CNM C1 N1 single CNM N1 HN1 single CNM N1 HN2 single CNM C2 H21 single CNM C2 H22 single CNM C2 H23 single # data_comp_CNP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CNP C1 C . 0.000 CNP O1A O . 0.000 CNP O1B O . 0.000 CNP C2 C . 0.000 CNP C12 C . 0.000 CNP C13 C . 0.000 CNP C14 C . 0.000 CNP C3 C . 0.000 CNP C4 C . 0.000 CNP O4 O . 0.000 CNP C5 C . 0.000 CNP N5 N . 0.000 CNP C10 C . 0.000 CNP O10 O . 0.000 CNP C11 C . 0.000 CNP C6 C . 0.000 CNP O6 O . 0.000 CNP C7 C . 0.000 CNP O7 O . 0.000 CNP C8 C . 0.000 CNP O8 O . 0.000 CNP C9 C . 0.000 CNP O9 O . 0.000 CNP BHO1 H . 0.000 CNP H121 H . 0.000 CNP H122 H . 0.000 CNP H13 H . 0.000 CNP H141 H . 0.000 CNP H142 H . 0.000 CNP H31 H . 0.000 CNP H32 H . 0.000 CNP H4 H . 0.000 CNP HO4 H . 0.000 CNP H5 H . 0.000 CNP HN5 H . 0.000 CNP H111 H . 0.000 CNP H112 H . 0.000 CNP H113 H . 0.000 CNP H6 H . 0.000 CNP H7 H . 0.000 CNP HO7 H . 0.000 CNP H8 H . 0.000 CNP HO8 H . 0.000 CNP H91 H . 0.000 CNP H92 H . 0.000 CNP HO9 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CNP C1 O1A double CNP C1 O1B single CNP C1 C2 single CNP O1B BHO1 single CNP C2 C12 single CNP C2 C3 single CNP C2 O6 single CNP C12 C13 single CNP C12 H121 single CNP C12 H122 single CNP C13 C14 double CNP C13 H13 single CNP C14 H141 single CNP C14 H142 single CNP C3 C4 single CNP C3 H31 single CNP C3 H32 single CNP C4 O4 single CNP C4 C5 single CNP C4 H4 single CNP O4 HO4 single CNP C5 N5 single CNP C5 C6 single CNP C5 H5 single CNP N5 C10 single CNP N5 HN5 single CNP C10 O10 double CNP C10 C11 single CNP C11 H111 single CNP C11 H112 single CNP C11 H113 single CNP C6 O6 single CNP C6 C7 single CNP C6 H6 single CNP C7 O7 single CNP C7 C8 single CNP C7 H7 single CNP O7 HO7 single CNP C8 O8 single CNP C8 C9 single CNP C8 H8 single CNP O8 HO8 single CNP C9 O9 single CNP C9 H91 single CNP C9 H92 single CNP O9 HO9 single # data_comp_CO8 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CO8 AN1 N . 0.000 CO8 AC2 C . 0.000 CO8 AN3 N . 0.000 CO8 AC4 C . 0.000 CO8 AC5 C . 0.000 CO8 AC6 C . 0.000 CO8 AN6 N . 0.000 CO8 AN7 N . 0.000 CO8 AC8 C . 0.000 CO8 AN9 N . 0.000 CO8 AC1* C . 0.000 CO8 AC2* C . 0.000 CO8 AO2* O . 0.000 CO8 AC3* C . 0.000 CO8 AO3* O . 0.000 CO8 AP3* P . 0.000 CO8 AO7 O . 0.000 CO8 AO8 O . 0.000 CO8 AO9 O . 0.000 CO8 AC4* C . 0.000 CO8 AO4* O . 0.000 CO8 AC5* C . 0.000 CO8 AO5* O . 0.000 CO8 AP1 P . 0.000 CO8 AO1 O . 0.000 CO8 AO2 O . 0.000 CO8 AO3 O . 0.000 CO8 AP2 P . 0.000 CO8 AO4 O . 0.000 CO8 AO5 O . 0.000 CO8 AO6 O . 0.000 CO8 PC11 C . 0.000 CO8 PC12 C . 0.000 CO8 PC13 C . 0.000 CO8 PC14 C . 0.000 CO8 PC10 C . 0.000 CO8 PO10 O . 0.000 CO8 PC9 C . 0.000 CO8 PO9 O . 0.000 CO8 PN8 N . 0.000 CO8 PC7 C . 0.000 CO8 PC6 C . 0.000 CO8 PC5 C . 0.000 CO8 PO5 O . 0.000 CO8 PN4 N . 0.000 CO8 PC3 C . 0.000 CO8 PC2 C . 0.000 CO8 PS1 S . 0.000 CO8 C1* C . 0.000 CO8 O1* O . 0.000 CO8 C2* C . 0.000 CO8 C3* C . 0.000 CO8 C4* C . 0.000 CO8 C5* C . 0.000 CO8 C6* C . 0.000 CO8 C7* C . 0.000 CO8 C8* C . 0.000 CO8 AH2 H . 0.000 CO8 AH61 H . 0.000 CO8 AH62 H . 0.000 CO8 AH8 H . 0.000 CO8 AH1* H . 0.000 CO8 AH2* H . 0.000 CO8 AHO2 H . 0.000 CO8 AH3* H . 0.000 CO8 HOA8 H . 0.000 CO8 HOA9 H . 0.000 CO8 AH4* H . 0.000 CO8 AH51 H . 0.000 CO8 AH52 H . 0.000 CO8 HOA2 H . 0.000 CO8 HOA5 H . 0.000 CO8 H121 H . 0.000 CO8 H122 H . 0.000 CO8 H131 H . 0.000 CO8 H132 H . 0.000 CO8 H133 H . 0.000 CO8 H141 H . 0.000 CO8 H142 H . 0.000 CO8 H143 H . 0.000 CO8 H10 H . 0.000 CO8 HO1 H . 0.000 CO8 HN8 H . 0.000 CO8 H71 H . 0.000 CO8 H72 H . 0.000 CO8 H61 H . 0.000 CO8 H62 H . 0.000 CO8 HN4 H . 0.000 CO8 H31 H . 0.000 CO8 H32 H . 0.000 CO8 H21 H . 0.000 CO8 H22 H . 0.000 CO8 H2*1 H . 0.000 CO8 H2*2 H . 0.000 CO8 H3*1 H . 0.000 CO8 H3*2 H . 0.000 CO8 H4*1 H . 0.000 CO8 H4*2 H . 0.000 CO8 H5*1 H . 0.000 CO8 H5*2 H . 0.000 CO8 H6*1 H . 0.000 CO8 H6*2 H . 0.000 CO8 H7*1 H . 0.000 CO8 H7*2 H . 0.000 CO8 H8*1 H . 0.000 CO8 H8*2 H . 0.000 CO8 H8*3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CO8 AN1 AC2 single CO8 AN1 AC6 double CO8 AC2 AN3 double CO8 AC2 AH2 single CO8 AN3 AC4 single CO8 AC4 AC5 double CO8 AC4 AN9 single CO8 AC5 AC6 single CO8 AC5 AN7 single CO8 AC6 AN6 single CO8 AN6 AH61 single CO8 AN6 AH62 single CO8 AN7 AC8 double CO8 AC8 AN9 single CO8 AC8 AH8 single CO8 AN9 AC1* single CO8 AC1* AC2* single CO8 AC1* AO4* single CO8 AC1* AH1* single CO8 AC2* AC3* single CO8 AC2* AO2* single CO8 AC2* AH2* single CO8 AO2* AHO2 single CO8 AC3* AC4* single CO8 AC3* AO3* single CO8 AC3* AH3* single CO8 AO3* AP3* single CO8 AP3* AO7 double CO8 AP3* AO8 single CO8 AP3* AO9 single CO8 AO8 HOA8 single CO8 AO9 HOA9 single CO8 AC4* AC5* single CO8 AC4* AO4* single CO8 AC4* AH4* single CO8 AC5* AO5* single CO8 AC5* AH51 single CO8 AC5* AH52 single CO8 AO5* AP1 single CO8 AP1 AO1 double CO8 AP1 AO2 single CO8 AP1 AO3 single CO8 AO2 HOA2 single CO8 AO3 AP2 single CO8 AP2 AO4 double CO8 AP2 AO5 single CO8 AP2 AO6 single CO8 AO5 HOA5 single CO8 AO6 PC12 single CO8 PC11 PC10 single CO8 PC11 PC12 single CO8 PC11 PC13 single CO8 PC11 PC14 single CO8 PC12 H121 single CO8 PC12 H122 single CO8 PC13 H131 single CO8 PC13 H132 single CO8 PC13 H133 single CO8 PC14 H141 single CO8 PC14 H142 single CO8 PC14 H143 single CO8 PC10 PC9 single CO8 PC10 PO10 single CO8 PC10 H10 single CO8 PO10 HO1 single CO8 PC9 PO9 double CO8 PC9 PN8 single CO8 PN8 PC7 single CO8 PN8 HN8 single CO8 PC7 PC6 single CO8 PC7 H71 single CO8 PC7 H72 single CO8 PC6 PC5 single CO8 PC6 H61 single CO8 PC6 H62 single CO8 PC5 PN4 single CO8 PC5 PO5 double CO8 PN4 PC3 single CO8 PN4 HN4 single CO8 PC3 PC2 single CO8 PC3 H31 single CO8 PC3 H32 single CO8 PC2 PS1 single CO8 PC2 H21 single CO8 PC2 H22 single CO8 PS1 C1* single CO8 C1* C2* single CO8 C1* O1* double CO8 C2* C3* single CO8 C2* H2*1 single CO8 C2* H2*2 single CO8 C3* C4* single CO8 C3* H3*1 single CO8 C3* H3*2 single CO8 C4* C5* single CO8 C4* H4*1 single CO8 C4* H4*2 single CO8 C5* C6* single CO8 C5* H5*1 single CO8 C5* H5*2 single CO8 C6* C7* single CO8 C6* H6*1 single CO8 C6* H6*2 single CO8 C7* C8* single CO8 C7* H7*1 single CO8 C7* H7*2 single CO8 C8* H8*1 single CO8 C8* H8*2 single CO8 C8* H8*3 single # data_comp_COB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge COB CO CO . 0.000 COB N21 N . 0.000 COB N22 N . 0.000 COB N23 N . 0.000 COB N24 N . 0.000 COB C1 C . 0.000 COB C20 C . 0.000 COB C2 C . 0.000 COB C25 C . 0.000 COB C26 C . 0.000 COB C27 C . 0.000 COB O28 O . 0.000 COB N29 N . 0.000 COB C3 C . 0.000 COB C30 C . 0.000 COB C31 C . 0.000 COB C32 C . 0.000 COB O34 O . 0.000 COB N33 N . 0.000 COB C4 C . 0.000 COB C5 C . 0.000 COB C35 C . 0.000 COB C6 C . 0.000 COB C7 C . 0.000 COB C36 C . 0.000 COB C37 C . 0.000 COB C38 C . 0.000 COB O39 O . 0.000 COB N40 N . 0.000 COB C8 C . 0.000 COB C41 C . 0.000 COB C42 C . 0.000 COB C43 C . 0.000 COB O44 O . 0.000 COB N45 N . 0.000 COB C9 C . 0.000 COB C10 C . 0.000 COB C11 C . 0.000 COB C12 C . 0.000 COB C46 C . 0.000 COB C47 C . 0.000 COB C13 C . 0.000 COB C48 C . 0.000 COB C49 C . 0.000 COB C50 C . 0.000 COB O51 O . 0.000 COB N52 N . 0.000 COB C14 C . 0.000 COB C15 C . 0.000 COB C53 C . 0.000 COB C16 C . 0.000 COB C17 C . 0.000 COB C54 C . 0.000 COB C55 C . 0.000 COB C56 C . 0.000 COB C57 C . 0.000 COB O58 O . 0.000 COB N59 N . 0.000 COB C18 C . 0.000 COB C60 C . 0.000 COB C61 C . 0.000 COB O63 O . 0.000 COB N62 N . 0.000 COB C19 C . 0.000 COB C1P C . 0.000 COB C2P C . 0.000 COB C3P C . 0.000 COB O3 O . 0.000 COB O4 O . 0.000 COB O5 O . 0.000 COB P P . 0.000 COB O2 O . 0.000 COB C3R C . 0.000 COB C2R C . 0.000 COB O7R O . 0.000 COB C1R C . 0.000 COB O6R O . 0.000 COB C4R C . 0.000 COB C5R C . 0.000 COB O8R O . 0.000 COB N1B N . 0.000 COB C8B C . 0.000 COB C2B C . 0.000 COB N3B N . 0.000 COB C9B C . 0.000 COB C4B C . 0.000 COB C5B C . 0.000 COB C5M C . 0.000 COB C6B C . 0.000 COB C6M C . 0.000 COB C7B C . 0.000 COB C1A C . 0.000 COB H201 H . 0.000 COB H202 H . 0.000 COB H203 H . 0.000 COB H251 H . 0.000 COB H252 H . 0.000 COB H253 H . 0.000 COB H261 H . 0.000 COB H262 H . 0.000 COB H291 H . 0.000 COB H292 H . 0.000 COB H3 H . 0.000 COB H301 H . 0.000 COB H302 H . 0.000 COB H311 H . 0.000 COB H312 H . 0.000 COB H331 H . 0.000 COB H332 H . 0.000 COB H351 H . 0.000 COB H352 H . 0.000 COB H353 H . 0.000 COB H361 H . 0.000 COB H362 H . 0.000 COB H363 H . 0.000 COB H371 H . 0.000 COB H372 H . 0.000 COB H401 H . 0.000 COB H402 H . 0.000 COB H8 H . 0.000 COB H411 H . 0.000 COB H412 H . 0.000 COB H421 H . 0.000 COB H422 H . 0.000 COB H451 H . 0.000 COB H452 H . 0.000 COB H10 H . 0.000 COB H461 H . 0.000 COB H462 H . 0.000 COB H463 H . 0.000 COB H471 H . 0.000 COB H472 H . 0.000 COB H473 H . 0.000 COB H13 H . 0.000 COB H481 H . 0.000 COB H482 H . 0.000 COB H491 H . 0.000 COB H492 H . 0.000 COB H521 H . 0.000 COB H522 H . 0.000 COB H531 H . 0.000 COB H532 H . 0.000 COB H533 H . 0.000 COB H541 H . 0.000 COB H542 H . 0.000 COB H543 H . 0.000 COB H551 H . 0.000 COB H552 H . 0.000 COB H561 H . 0.000 COB H562 H . 0.000 COB H59 H . 0.000 COB H18 H . 0.000 COB H601 H . 0.000 COB H602 H . 0.000 COB H621 H . 0.000 COB H622 H . 0.000 COB H1P1 H . 0.000 COB H1P2 H . 0.000 COB H2P H . 0.000 COB H3P1 H . 0.000 COB H3P2 H . 0.000 COB H3P3 H . 0.000 COB HOP5 H . 0.000 COB H3R H . 0.000 COB H2R H . 0.000 COB HOR7 H . 0.000 COB H1R H . 0.000 COB H4R H . 0.000 COB H5R1 H . 0.000 COB H5R2 H . 0.000 COB HOR8 H . 0.000 COB H2B H . 0.000 COB H4B H . 0.000 COB HM51 H . 0.000 COB HM52 H . 0.000 COB HM53 H . 0.000 COB HM61 H . 0.000 COB HM62 H . 0.000 COB HM63 H . 0.000 COB H7B H . 0.000 COB H1A1 H . 0.000 COB H1A2 H . 0.000 COB H1A3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type COB CO N21 single COB CO N22 single COB CO N23 single COB CO N24 single COB CO C1A single COB N21 C1 single COB N21 C4 double COB N22 C6 single COB N22 C9 double COB N23 C11 single COB N23 C14 double COB N24 C16 single COB N24 C19 double COB C1 C2 single COB C1 C19 single COB C1 C20 single COB C20 H201 single COB C20 H202 single COB C20 H203 single COB C2 C3 single COB C2 C25 single COB C2 C26 single COB C25 H251 single COB C25 H252 single COB C25 H253 single COB C26 C27 single COB C26 H261 single COB C26 H262 single COB C27 O28 double COB C27 N29 single COB N29 H291 single COB N29 H292 single COB C3 C4 single COB C3 C30 single COB C3 H3 single COB C30 C31 single COB C30 H301 single COB C30 H302 single COB C31 C32 single COB C31 H311 single COB C31 H312 single COB C32 O34 double COB C32 N33 single COB N33 H331 single COB N33 H332 single COB C4 C5 single COB C5 C6 double COB C5 C35 single COB C35 H351 single COB C35 H352 single COB C35 H353 single COB C6 C7 single COB C7 C8 single COB C7 C36 single COB C7 C37 single COB C36 H361 single COB C36 H362 single COB C36 H363 single COB C37 C38 single COB C37 H371 single COB C37 H372 single COB C38 O39 double COB C38 N40 single COB N40 H401 single COB N40 H402 single COB C8 C9 single COB C8 C41 single COB C8 H8 single COB C41 C42 single COB C41 H411 single COB C41 H412 single COB C42 C43 single COB C42 H421 single COB C42 H422 single COB C43 O44 double COB C43 N45 single COB N45 H451 single COB N45 H452 single COB C9 C10 single COB C10 C11 double COB C10 H10 single COB C11 C12 single COB C12 C13 single COB C12 C46 single COB C12 C47 single COB C46 H461 single COB C46 H462 single COB C46 H463 single COB C47 H471 single COB C47 H472 single COB C47 H473 single COB C13 C14 single COB C13 C48 single COB C13 H13 single COB C48 C49 single COB C48 H481 single COB C48 H482 single COB C49 C50 single COB C49 H491 single COB C49 H492 single COB C50 O51 double COB C50 N52 single COB N52 H521 single COB N52 H522 single COB C14 C15 single COB C15 C16 double COB C15 C53 single COB C53 H531 single COB C53 H532 single COB C53 H533 single COB C16 C17 single COB C17 C18 single COB C17 C54 single COB C17 C55 single COB C54 H541 single COB C54 H542 single COB C54 H543 single COB C55 C56 single COB C55 H551 single COB C55 H552 single COB C56 C57 single COB C56 H561 single COB C56 H562 single COB C57 O58 double COB C57 N59 single COB N59 C1P single COB N59 H59 single COB C18 C19 single COB C18 C60 single COB C18 H18 single COB C60 C61 single COB C60 H601 single COB C60 H602 single COB C61 O63 double COB C61 N62 single COB N62 H621 single COB N62 H622 single COB C1P C2P single COB C1P H1P1 single COB C1P H1P2 single COB C2P C3P single COB C2P O3 single COB C2P H2P single COB C3P H3P1 single COB C3P H3P2 single COB C3P H3P3 single COB O3 P single COB O4 P double COB O5 P single COB O5 HOP5 single COB P O2 single COB O2 C3R single COB C3R C2R single COB C3R C4R single COB C3R H3R single COB C2R C1R single COB C2R O7R single COB C2R H2R single COB O7R HOR7 single COB C1R O6R single COB C1R N1B single COB C1R H1R single COB O6R C4R single COB C4R C5R single COB C4R H4R single COB C5R O8R single COB C5R H5R1 single COB C5R H5R2 single COB O8R HOR8 single COB N1B C2B single COB N1B C8B single COB C8B C7B single COB C8B C9B double COB C2B N3B double COB C2B H2B single COB N3B C9B single COB C9B C4B single COB C4B C5B double COB C4B H4B single COB C5B C6B single COB C5B C5M single COB C5M HM51 single COB C5M HM52 single COB C5M HM53 single COB C6B C7B double COB C6B C6M single COB C6M HM61 single COB C6M HM62 single COB C6M HM63 single COB C7B H7B single COB C1A H1A1 single COB C1A H1A2 single COB C1A H1A3 single # data_comp_COD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge COD N1 N . 0.000 COD C2 C . 0.000 COD N3 N . 0.000 COD C4 C . 0.000 COD C5 C . 0.000 COD C6 C . 0.000 COD N7 N . 0.000 COD N8 N . 0.000 COD C9 C . 0.000 COD N10 N . 0.000 COD C11 C . 0.000 COD C12 C . 0.000 COD O13 O . 0.000 COD C14 C . 0.000 COD O15 O . 0.000 COD C16 C . 0.000 COD O17 O . 0.000 COD C18 C . 0.000 COD O19 O . 0.000 COD P20 P . 0.000 COD O21 O . 0.000 COD O22 O . 0.000 COD O23 O . 0.000 COD P24 P . 0.000 COD O25 O . 0.000 COD O26 O . 0.000 COD O27 O . 0.000 COD C28 C . 0.000 COD C29 C . 0.000 COD C30 C . 0.000 COD C31 C . 0.000 COD C32 C . 0.000 COD O33 O . 0.000 COD C34 C . 0.000 COD O35 O . 0.000 COD N36 N . 0.000 COD C37 C . 0.000 COD C38 C . 0.000 COD C39 C . 0.000 COD O40 O . 0.000 COD N41 N . 0.000 COD C42 C . 0.000 COD C43 C . 0.000 COD S44 S . 0.000 COD H431 H . 0.000 COD H432 H . 0.000 COD H421 H . 0.000 COD H422 H . 0.000 COD HN41 H . 0.000 COD H381 H . 0.000 COD H382 H . 0.000 COD H371 H . 0.000 COD H372 H . 0.000 COD HN36 H . 0.000 COD HO33 H . 0.000 COD HC32 H . 0.000 COD H311 H . 0.000 COD H312 H . 0.000 COD H313 H . 0.000 COD H301 H . 0.000 COD H302 H . 0.000 COD H303 H . 0.000 COD H281 H . 0.000 COD H282 H . 0.000 COD HO25 H . 0.000 COD HO21 H . 0.000 COD H181 H . 0.000 COD H182 H . 0.000 COD HC16 H . 0.000 COD HC14 H . 0.000 COD HO15 H . 0.000 COD HC12 H . 0.000 COD HO13 H . 0.000 COD HC11 H . 0.000 COD HC9 H . 0.000 COD HC2 H . 0.000 COD HN71 H . 0.000 COD HN72 H . 0.000 COD HS44 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type COD N1 C2 single COD N1 C6 double COD C2 N3 double COD C2 HC2 single COD N3 C4 single COD C4 C5 double COD C4 N10 single COD C5 C6 single COD C5 N8 single COD C6 N7 single COD N7 HN71 single COD N7 HN72 single COD N8 C9 double COD C9 N10 single COD C9 HC9 single COD N10 C11 single COD C11 C12 single COD C11 O17 single COD C11 HC11 single COD C12 O13 single COD C12 C14 single COD C12 HC12 single COD O13 HO13 single COD C14 O15 single COD C14 C16 single COD C14 HC14 single COD O15 HO15 single COD C16 O17 single COD C16 C18 single COD C16 HC16 single COD C18 O19 single COD C18 H181 single COD C18 H182 single COD O19 P20 single COD P20 O21 single COD P20 O22 double COD P20 O23 single COD O21 HO21 single COD O23 P24 single COD P24 O25 single COD P24 O26 double COD P24 O27 single COD O25 HO25 single COD O27 C28 single COD C28 C29 single COD C28 H281 single COD C28 H282 single COD C29 C30 single COD C29 C31 single COD C29 C32 single COD C30 H301 single COD C30 H302 single COD C30 H303 single COD C31 H311 single COD C31 H312 single COD C31 H313 single COD C32 O33 single COD C32 C34 single COD C32 HC32 single COD O33 HO33 single COD C34 O35 double COD C34 N36 single COD N36 C37 single COD N36 HN36 single COD C37 C38 single COD C37 H371 single COD C37 H372 single COD C38 C39 single COD C38 H381 single COD C38 H382 single COD C39 O40 double COD C39 N41 single COD N41 C42 single COD N41 HN41 single COD C42 C43 single COD C42 H421 single COD C42 H422 single COD C43 S44 single COD C43 H431 single COD C43 H432 single COD S44 HS44 single # data_comp_COE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge COE N1 N . 0.000 COE C2 C . 0.000 COE NA2 N . 0.000 COE N3 N . 0.000 COE C4 C . 0.000 COE N4 N . 0.000 COE C4A C . 0.000 COE C6 C . 0.000 COE C7 C . 0.000 COE O8 O . 0.000 COE C8A C . 0.000 COE C9 C . 0.000 COE N10 N . 0.000 COE C10 C . 0.000 COE C11 C . 0.000 COE C12 C . 0.000 COE C13 C . 0.000 COE C14 C . 0.000 COE C15 C . 0.000 COE C16 C . 0.000 COE C C . 0.000 COE O O . 0.000 COE N N . 0.000 COE CA C . 0.000 COE CB C . 0.000 COE CG C . 0.000 COE CD C . 0.000 COE OE1 O . 0.000 COE OE2 O . 0.000 COE CT C . 0.000 COE O1 O . 0.000 COE O2 O . 0.000 COE HN21 H . 0.000 COE HN22 H . 0.000 COE HN41 H . 0.000 COE HN42 H . 0.000 COE H7 H . 0.000 COE H91 H . 0.000 COE H92 H . 0.000 COE H101 H . 0.000 COE H102 H . 0.000 COE H103 H . 0.000 COE H12 H . 0.000 COE H13 H . 0.000 COE H15 H . 0.000 COE H16 H . 0.000 COE HN H . 0.000 COE HA H . 0.000 COE HB1 H . 0.000 COE HB2 H . 0.000 COE HG1 H . 0.000 COE HG2 H . 0.000 COE HOE2 H . 0.000 COE HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type COE N1 C2 double COE N1 C8A single COE C2 NA2 single COE C2 N3 single COE NA2 HN21 single COE NA2 HN22 single COE N3 C4 double COE C4 N4 single COE C4 C4A single COE N4 HN41 single COE N4 HN42 single COE C4A C6 single COE C4A C8A double COE C6 C7 double COE C6 C9 single COE C7 O8 single COE C7 H7 single COE O8 C8A single COE C9 N10 single COE C9 H91 single COE C9 H92 single COE N10 C14 single COE N10 C10 single COE C10 H101 single COE C10 H102 single COE C10 H103 single COE C11 C12 double COE C11 C16 single COE C11 C single COE C12 C13 single COE C12 H12 single COE C13 C14 double COE C13 H13 single COE C14 C15 single COE C15 C16 double COE C15 H15 single COE C16 H16 single COE C O double COE C N single COE N CA single COE N HN single COE CA CB single COE CA CT single COE CA HA single COE CB CG single COE CB HB1 single COE CB HB2 single COE CG CD single COE CG HG1 single COE CG HG2 single COE CD OE1 double COE CD OE2 single COE OE2 HOE2 single COE CT O1 double COE CT O2 single COE O2 HO2 single # data_comp_COF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge COF AN1 N . 0.000 COF AC2 C . 0.000 COF AN3 N . 0.000 COF AC4 C . 0.000 COF AC5 C . 0.000 COF AC6 C . 0.000 COF AN6 N . 0.000 COF AN7 N . 0.000 COF AC8 C . 0.000 COF AN9 N . 0.000 COF AC1* C . 0.000 COF AC2* C . 0.000 COF AO2* O . 0.000 COF AC3* C . 0.000 COF AO3* O . 0.000 COF AP3* P . 0.000 COF AO7 O . 0.000 COF AO8 O . 0.000 COF AO9 O . 0.000 COF AC4* C . 0.000 COF AO4* O . 0.000 COF AC5* C . 0.000 COF AO5* O . 0.000 COF AP1 P . 0.000 COF AO1 O . 0.000 COF AO2 O . 0.000 COF AO3 O . 0.000 COF AP2 P . 0.000 COF AO4 O . 0.000 COF AO5 O . 0.000 COF AO6 O . 0.000 COF PC11 C . 0.000 COF PC12 C . 0.000 COF PC13 C . 0.000 COF PC14 C . 0.000 COF PC10 C . 0.000 COF PO10 O . 0.000 COF PC9 C . 0.000 COF PO9 O . 0.000 COF PN8 N . 0.000 COF PC7 C . 0.000 COF PC6 C . 0.000 COF PC5 C . 0.000 COF PO5 O . 0.000 COF PN4 N . 0.000 COF PC3 C . 0.000 COF PC2 C . 0.000 COF PS1 S . 0.000 COF IC1 C . 0.000 COF IC2 C . 0.000 COF IO1 O . 0.000 COF IC3 C . 0.000 COF IF1 F . 0.000 COF IF2 F . 0.000 COF IF3 F . 0.000 COF AH2 H . 0.000 COF AH61 H . 0.000 COF AH62 H . 0.000 COF AH8 H . 0.000 COF AH1* H . 0.000 COF AH2* H . 0.000 COF AHO2 H . 0.000 COF AH3* H . 0.000 COF HOA8 H . 0.000 COF HOA9 H . 0.000 COF AH4* H . 0.000 COF AH51 H . 0.000 COF AH52 H . 0.000 COF HOA2 H . 0.000 COF HOA5 H . 0.000 COF H121 H . 0.000 COF H122 H . 0.000 COF H131 H . 0.000 COF H132 H . 0.000 COF H133 H . 0.000 COF H141 H . 0.000 COF H142 H . 0.000 COF H143 H . 0.000 COF H10 H . 0.000 COF HO1 H . 0.000 COF HN8 H . 0.000 COF H71 H . 0.000 COF H72 H . 0.000 COF H61 H . 0.000 COF H62 H . 0.000 COF HN4 H . 0.000 COF H31 H . 0.000 COF H32 H . 0.000 COF H21 H . 0.000 COF H22 H . 0.000 COF HI11 H . 0.000 COF HI12 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type COF AN1 AC2 single COF AN1 AC6 double COF AC2 AN3 double COF AC2 AH2 single COF AN3 AC4 single COF AC4 AC5 double COF AC4 AN9 single COF AC5 AC6 single COF AC5 AN7 single COF AC6 AN6 single COF AN6 AH61 single COF AN6 AH62 single COF AN7 AC8 double COF AC8 AN9 single COF AC8 AH8 single COF AN9 AC1* single COF AC1* AC2* single COF AC1* AO4* single COF AC1* AH1* single COF AC2* AC3* single COF AC2* AO2* single COF AC2* AH2* single COF AO2* AHO2 single COF AC3* AC4* single COF AC3* AO3* single COF AC3* AH3* single COF AO3* AP3* single COF AP3* AO7 double COF AP3* AO8 single COF AP3* AO9 single COF AO8 HOA8 single COF AO9 HOA9 single COF AC4* AC5* single COF AC4* AO4* single COF AC4* AH4* single COF AC5* AO5* single COF AC5* AH51 single COF AC5* AH52 single COF AO5* AP1 single COF AP1 AO1 double COF AP1 AO2 single COF AP1 AO3 single COF AO2 HOA2 single COF AO3 AP2 single COF AP2 AO4 double COF AP2 AO5 single COF AP2 AO6 single COF AO5 HOA5 single COF AO6 PC12 single COF PC11 PC10 single COF PC11 PC12 single COF PC11 PC13 single COF PC11 PC14 single COF PC12 H121 single COF PC12 H122 single COF PC13 H131 single COF PC13 H132 single COF PC13 H133 single COF PC14 H141 single COF PC14 H142 single COF PC14 H143 single COF PC10 PC9 single COF PC10 PO10 single COF PC10 H10 single COF PO10 HO1 single COF PC9 PO9 double COF PC9 PN8 single COF PN8 PC7 single COF PN8 HN8 single COF PC7 PC6 single COF PC7 H71 single COF PC7 H72 single COF PC6 PC5 single COF PC6 H61 single COF PC6 H62 single COF PC5 PN4 single COF PC5 PO5 double COF PN4 PC3 single COF PN4 HN4 single COF PC3 PC2 single COF PC3 H31 single COF PC3 H32 single COF PC2 PS1 single COF PC2 H21 single COF PC2 H22 single COF PS1 IC1 single COF IC1 IC2 single COF IC1 HI11 single COF IC1 HI12 single COF IC2 IC3 single COF IC2 IO1 double COF IC3 IF1 single COF IC3 IF2 single COF IC3 IF3 single # data_comp_COH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge COH CO CO . 0.000 COH CHA C . 0.000 COH CHB C . 0.000 COH CHC C . 0.000 COH CHD C . 0.000 COH N_A N . 0.000 COH C1A C . 0.000 COH C2A C . 0.000 COH C3A C . 0.000 COH C4A C . 0.000 COH CMA C . 0.000 COH CAA C . 0.000 COH CBA C . 0.000 COH CGA C . 0.000 COH O1A O . 0.000 COH O2A O . 0.000 COH N_B N . 0.000 COH C1B C . 0.000 COH C2B C . 0.000 COH C3B C . 0.000 COH C4B C . 0.000 COH CMB C . 0.000 COH CAB C . 0.000 COH CBB C . 0.000 COH N_C N . 0.000 COH C1C C . 0.000 COH C2C C . 0.000 COH C3C C . 0.000 COH C4C C . 0.000 COH CMC C . 0.000 COH CAC C . 0.000 COH CBC C . 0.000 COH N_D N . 0.000 COH C1D C . 0.000 COH C2D C . 0.000 COH C3D C . 0.000 COH C4D C . 0.000 COH CMD C . 0.000 COH CAD C . 0.000 COH CBD C . 0.000 COH CGD C . 0.000 COH O1D O . 0.000 COH O2D O . 0.000 COH HHA H . 0.000 COH HHB H . 0.000 COH HHC H . 0.000 COH HHD H . 0.000 COH HMA1 H . 0.000 COH HMA2 H . 0.000 COH HMA3 H . 0.000 COH HAA1 H . 0.000 COH HAA2 H . 0.000 COH HBA1 H . 0.000 COH HBA2 H . 0.000 COH H2A H . 0.000 COH HMB1 H . 0.000 COH HMB2 H . 0.000 COH HMB3 H . 0.000 COH HAB H . 0.000 COH HBB1 H . 0.000 COH HBB2 H . 0.000 COH HMC1 H . 0.000 COH HMC2 H . 0.000 COH HMC3 H . 0.000 COH HAC H . 0.000 COH HBC1 H . 0.000 COH HBC2 H . 0.000 COH HMD1 H . 0.000 COH HMD2 H . 0.000 COH HMD3 H . 0.000 COH HAD1 H . 0.000 COH HAD2 H . 0.000 COH HBD1 H . 0.000 COH HBD2 H . 0.000 COH H2D H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type COH CO N_A single COH CO N_B single COH CO N_C single COH CO N_D single COH CHA C1A double COH CHA C4D single COH CHA HHA single COH CHB C4A single COH CHB C1B double COH CHB HHB single COH CHC C4B double COH CHC C1C single COH CHC HHC single COH CHD C4C double COH CHD C1D single COH CHD HHD single COH N_A C1A single COH N_A C4A double COH C1A C2A single COH C2A C3A double COH C2A CAA single COH C3A C4A single COH C3A CMA single COH CMA HMA1 single COH CMA HMA2 single COH CMA HMA3 single COH CAA CBA single COH CAA HAA1 single COH CAA HAA2 single COH CBA CGA single COH CBA HBA1 single COH CBA HBA2 single COH CGA O1A double COH CGA O2A single COH O2A H2A single COH N_B C1B single COH N_B C4B single COH C1B C2B single COH C2B C3B double COH C2B CMB single COH C3B C4B single COH C3B CAB single COH CMB HMB1 single COH CMB HMB2 single COH CMB HMB3 single COH CAB CBB double COH CAB HAB single COH CBB HBB1 single COH CBB HBB2 single COH N_C C1C double COH N_C C4C single COH C1C C2C single COH C2C C3C double COH C2C CMC single COH C3C C4C single COH C3C CAC single COH CMC HMC1 single COH CMC HMC2 single COH CMC HMC3 single COH CAC CBC double COH CAC HAC single COH CBC HBC1 single COH CBC HBC2 single COH N_D C1D single COH N_D C4D single COH C1D C2D double COH C2D C3D single COH C2D CMD single COH C3D C4D double COH C3D CAD single COH CMD HMD1 single COH CMD HMD2 single COH CMD HMD3 single COH CAD CBD single COH CAD HAD1 single COH CAD HAD2 single COH CBD CGD single COH CBD HBD1 single COH CBD HBD2 single COH CGD O1D double COH CGD O2D single COH O2D H2D single # data_comp_COI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge COI C1 C . 0.000 COI O1 O . 0.000 COI O2 O . 0.000 COI C2 C . 0.000 COI O3 O . 0.000 COI C3 C . 0.000 COI C4 C . 0.000 COI C5 C . 0.000 COI C6 C . 0.000 COI HO2 H . 0.000 COI H31 H . 0.000 COI H32 H . 0.000 COI H4 H . 0.000 COI H51 H . 0.000 COI H52 H . 0.000 COI H53 H . 0.000 COI H61 H . 0.000 COI H62 H . 0.000 COI H63 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type COI C1 C2 single COI C1 O1 double COI C1 O2 single COI O2 HO2 single COI C2 C3 single COI C2 O3 double COI C3 C4 single COI C3 H31 single COI C3 H32 single COI C4 C5 single COI C4 C6 single COI C4 H4 single COI C5 H51 single COI C5 H52 single COI C5 H53 single COI C6 H61 single COI C6 H62 single COI C6 H63 single # data_comp_COM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge COM C1 C . 0.000 COM C2 C . 0.000 COM S1 S . 0.000 COM S2 S . 0.000 COM O1S O . 0.000 COM O2S O . 0.000 COM O3S O . 0.000 COM H11 H . 0.000 COM H12 H . 0.000 COM H21 H . 0.000 COM H22 H . 0.000 COM HS1 H . 0.000 COM HOS3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type COM C1 C2 single COM C1 S1 single COM C1 H11 single COM C1 H12 single COM C2 S2 single COM C2 H21 single COM C2 H22 single COM S1 HS1 single COM S2 O1S double COM S2 O2S double COM S2 O3S single COM O3S HOS3 single # data_comp_CON # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CON CO CO . 3.000 CON N1 N . 0.000 CON N2 N . 0.000 CON N3 N . 0.000 CON N4 N . 0.000 CON HN11 H . 0.000 CON HN12 H . 0.000 CON HN13 H . 0.000 CON HN21 H . 0.000 CON HN22 H . 0.000 CON HN23 H . 0.000 CON HN31 H . 0.000 CON HN32 H . 0.000 CON HN33 H . 0.000 CON HN41 H . 0.000 CON HN42 H . 0.000 CON HN43 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CON CO N1 single CON CO N2 single CON CO N3 single CON CO N4 single CON N1 HN11 single CON N1 HN12 single CON N1 HN13 single CON N2 HN21 single CON N2 HN22 single CON N2 HN23 single CON N3 HN31 single CON N3 HN32 single CON N3 HN33 single CON N4 HN41 single CON N4 HN42 single CON N4 HN43 single # data_comp_COP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge COP C3 C . 0.000 COP C1 C . 0.000 COP C10 C . 0.000 COP C8 C . 0.000 COP C7 C . 0.000 COP C5 C . 0.000 COP C11 C . 0.000 COP C13 C . 0.000 COP C18 C . 0.000 COP C17 C . 0.000 COP C16 C . 0.000 COP C15 C . 0.000 COP C14 C . 0.000 COP C19 C . 0.000 COP C21 C . 0.000 COP C24 C . 0.000 COP C27 C . 0.000 COP C28 C . 0.000 COP C29 C . 0.000 COP N4 N . 0.000 COP N3 N . 0.000 COP N2 N . 0.000 COP N1 N . 0.000 COP N9 N . 0.000 COP N6 N . 0.000 COP N12 N . 0.000 COP N20 N . 0.000 COP O19 O . 0.000 COP O24 O . 0.000 COP O25 O . 0.000 COP N30 N . 0.000 COP C31 C . 0.000 COP O32 O . 0.000 COP C33 C . 0.000 COP C38 C . 0.000 COP C37 C . 0.000 COP C36 C . 0.000 COP C35 C . 0.000 COP C34 C . 0.000 COP C39 C . 0.000 COP O40 O . 0.000 COP O41 O . 0.000 COP H7 H . 0.000 COP H111 H . 0.000 COP H112 H . 0.000 COP H18 H . 0.000 COP H17 H . 0.000 COP H15 H . 0.000 COP H14 H . 0.000 COP H21 H . 0.000 COP H271 H . 0.000 COP H272 H . 0.000 COP H281 H . 0.000 COP H282 H . 0.000 COP H291 H . 0.000 COP H292 H . 0.000 COP HN31 H . 0.000 COP HN32 H . 0.000 COP HN11 H . 0.000 COP HN12 H . 0.000 COP HN2 H . 0.000 COP HN0 H . 0.000 COP HO5 H . 0.000 COP HN3 H . 0.000 COP H37 H . 0.000 COP H36 H . 0.000 COP H35 H . 0.000 COP H34 H . 0.000 COP HO1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type COP C3 N4 double COP C3 N3 single COP C3 N2 single COP C1 C10 single COP C1 N2 double COP C1 N1 single COP C10 C5 double COP C10 N9 single COP C8 C7 single COP C8 C11 single COP C8 N9 double COP C7 N6 double COP C7 H7 single COP C5 N4 single COP C5 N6 single COP C11 N12 single COP C11 H111 single COP C11 H112 single COP C13 C18 double COP C13 C14 single COP C13 N12 single COP C18 C17 single COP C18 H18 single COP C17 C16 double COP C17 H17 single COP C16 C15 single COP C16 C19 single COP C15 C14 double COP C15 H15 single COP C14 H14 single COP C19 N20 single COP C19 O19 double COP C21 C24 single COP C21 C27 single COP C21 N20 single COP C21 H21 single COP C24 O24 double COP C24 O25 single COP C27 C28 single COP C27 H271 single COP C27 H272 single COP C28 C29 single COP C28 H281 single COP C28 H282 single COP C29 N30 single COP C29 H291 single COP C29 H292 single COP N3 HN31 single COP N3 HN32 single COP N1 HN11 single COP N1 HN12 single COP N12 HN2 single COP N20 HN0 single COP O25 HO5 single COP N30 C31 single COP N30 HN3 single COP C31 O32 double COP C31 C33 single COP C33 C38 double COP C33 C34 single COP C38 C37 single COP C38 C39 single COP C37 C36 double COP C37 H37 single COP C36 C35 single COP C36 H36 single COP C35 C34 double COP C35 H35 single COP C34 H34 single COP C39 O40 double COP C39 O41 single COP O41 HO1 single # data_comp_COR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge COR C1 C . 0.000 COR C2 C . 0.000 COR N2 N . 0.000 COR C3 C . 0.000 COR O3 O . 0.000 COR C4 C . 0.000 COR N4 N . 0.000 COR C5 C . 0.000 COR C1A C . 0.000 COR C2A C . 0.000 COR C3A C . 0.000 COR C4A C . 0.000 COR C5A C . 0.000 COR C6A C . 0.000 COR C1B C . 0.000 COR C2B C . 0.000 COR C3B C . 0.000 COR C4B C . 0.000 COR C5B C . 0.000 COR C6B C . 0.000 COR H11 H . 0.000 COR H12 H . 0.000 COR H2 H . 0.000 COR HN21 H . 0.000 COR HN22 H . 0.000 COR H3 H . 0.000 COR HO3 H . 0.000 COR H4 H . 0.000 COR HN41 H . 0.000 COR HN42 H . 0.000 COR H51 H . 0.000 COR H52 H . 0.000 COR H2A H . 0.000 COR H3A H . 0.000 COR H4A H . 0.000 COR H5A H . 0.000 COR H6A H . 0.000 COR H2B H . 0.000 COR H3B H . 0.000 COR H4B H . 0.000 COR H5B H . 0.000 COR H6B H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type COR C1 C2 single COR C1 C1A single COR C1 H11 single COR C1 H12 single COR C2 C3 single COR C2 N2 single COR C2 H2 single COR N2 HN21 single COR N2 HN22 single COR C3 C4 single COR C3 O3 single COR C3 H3 single COR O3 HO3 single COR C4 C5 single COR C4 N4 single COR C4 H4 single COR N4 HN41 single COR N4 HN42 single COR C5 C1B single COR C5 H51 single COR C5 H52 single COR C1A C2A double COR C1A C6A single COR C2A C3A single COR C2A H2A single COR C3A C4A double COR C3A H3A single COR C4A C5A single COR C4A H4A single COR C5A C6A double COR C5A H5A single COR C6A H6A single COR C1B C2B double COR C1B C6B single COR C2B C3B single COR C2B H2B single COR C3B C4B double COR C3B H3B single COR C4B C5B single COR C4B H4B single COR C5B C6B double COR C5B H5B single COR C6B H6B single # data_comp_COS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge COS AN1 N . 0.000 COS AC2 C . 0.000 COS AN3 N . 0.000 COS AC4 C . 0.000 COS AC5 C . 0.000 COS AC6 C . 0.000 COS AN6 N . 0.000 COS AN7 N . 0.000 COS AC8 C . 0.000 COS AN9 N . 0.000 COS AC1* C . 0.000 COS AC2* C . 0.000 COS AO2* O . 0.000 COS AC3* C . 0.000 COS AO3* O . 0.000 COS AP3* P . 0.000 COS AO7 O . 0.000 COS AO8 O . 0.000 COS AO9 O . 0.000 COS AC4* C . 0.000 COS AO4* O . 0.000 COS AC5* C . 0.000 COS AO5* O . 0.000 COS AP1 P . 0.000 COS AO1 O . 0.000 COS AO2 O . 0.000 COS AO3 O . 0.000 COS AP2 P . 0.000 COS AO4 O . 0.000 COS AO5 O . 0.000 COS AO6 O . 0.000 COS PC11 C . 0.000 COS PC12 C . 0.000 COS PC13 C . 0.000 COS PC14 C . 0.000 COS PC10 C . 0.000 COS PO10 O . 0.000 COS PC9 C . 0.000 COS PO9 O . 0.000 COS PN8 N . 0.000 COS PC7 C . 0.000 COS PC6 C . 0.000 COS PC5 C . 0.000 COS PO5 O . 0.000 COS PN4 N . 0.000 COS PC3 C . 0.000 COS PC2 C . 0.000 COS PS1 S . 0.000 COS 'PS'' S . 0.000 COS AH2 H . 0.000 COS AH61 H . 0.000 COS AH62 H . 0.000 COS AH8 H . 0.000 COS AH1* H . 0.000 COS AH2* H . 0.000 COS AHO2 H . 0.000 COS AH3* H . 0.000 COS HOA8 H . 0.000 COS HOA9 H . 0.000 COS AH4* H . 0.000 COS AH51 H . 0.000 COS AH52 H . 0.000 COS HOA2 H . 0.000 COS HOA5 H . 0.000 COS H121 H . 0.000 COS H122 H . 0.000 COS H131 H . 0.000 COS H132 H . 0.000 COS H133 H . 0.000 COS H141 H . 0.000 COS H142 H . 0.000 COS H143 H . 0.000 COS H10 H . 0.000 COS HO1 H . 0.000 COS HN8 H . 0.000 COS H71 H . 0.000 COS H72 H . 0.000 COS H61 H . 0.000 COS H62 H . 0.000 COS HN4 H . 0.000 COS H31 H . 0.000 COS H32 H . 0.000 COS H21 H . 0.000 COS H22 H . 0.000 COS 'PHS'' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type COS AN1 AC2 single COS AN1 AC6 double COS AC2 AN3 double COS AC2 AH2 single COS AN3 AC4 single COS AC4 AC5 double COS AC4 AN9 single COS AC5 AC6 single COS AC5 AN7 single COS AC6 AN6 single COS AN6 AH61 single COS AN6 AH62 single COS AN7 AC8 double COS AC8 AN9 single COS AC8 AH8 single COS AN9 AC1* single COS AC1* AC2* single COS AC1* AO4* single COS AC1* AH1* single COS AC2* AC3* single COS AC2* AO2* single COS AC2* AH2* single COS AO2* AHO2 single COS AC3* AC4* single COS AC3* AO3* single COS AC3* AH3* single COS AO3* AP3* single COS AP3* AO7 double COS AP3* AO8 single COS AP3* AO9 single COS AO8 HOA8 single COS AO9 HOA9 single COS AC4* AC5* single COS AC4* AO4* single COS AC4* AH4* single COS AC5* AO5* single COS AC5* AH51 single COS AC5* AH52 single COS AO5* AP1 single COS AP1 AO1 double COS AP1 AO2 single COS AP1 AO3 single COS AO2 HOA2 single COS AO3 AP2 single COS AP2 AO4 double COS AP2 AO5 single COS AP2 AO6 single COS AO5 HOA5 single COS AO6 PC12 single COS PC11 PC10 single COS PC11 PC12 single COS PC11 PC13 single COS PC11 PC14 single COS PC12 H121 single COS PC12 H122 single COS PC13 H131 single COS PC13 H132 single COS PC13 H133 single COS PC14 H141 single COS PC14 H142 single COS PC14 H143 single COS PC10 PC9 single COS PC10 PO10 single COS PC10 H10 single COS PO10 HO1 single COS PC9 PO9 double COS PC9 PN8 single COS PN8 PC7 single COS PN8 HN8 single COS PC7 PC6 single COS PC7 H71 single COS PC7 H72 single COS PC6 PC5 single COS PC6 H61 single COS PC6 H62 single COS PC5 PN4 single COS PC5 PO5 double COS PN4 PC3 single COS PN4 HN4 single COS PC3 PC2 single COS PC3 H31 single COS PC3 H32 single COS PC2 PS1 single COS PC2 H21 single COS PC2 H22 single COS PS1 'PS'' single COS 'PS'' 'PHS'' single # data_comp_COT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge COT C1T C . 0.000 COT CGT C . 0.000 COT CD2T C . 0.000 COT CE2T C . 0.000 COT CE3T C . 0.000 COT CD1T C . 0.000 COT NE1T N . 0.000 COT CZ2T C . 0.000 COT CZ3T C . 0.000 COT CH2T C . 0.000 COT S S . 0.000 COT C6T C . 0.000 COT C4T C . 0.000 COT O5T O . 0.000 COT N3T N . 0.000 COT C2T C . 0.000 COT OPB3 O . 0.000 COT PB P . 0.000 COT OPB1 O . 0.000 COT OPB2 O . 0.000 COT OPA3 O . 0.000 COT O3*A O . 0.000 COT PA P . 0.000 COT OPA2 O . 0.000 COT OPA1 O . 0.000 COT O5*A O . 0.000 COT C5*A C . 0.000 COT C4*A C . 0.000 COT C3*A C . 0.000 COT O2*A O . 0.000 COT O4*A O . 0.000 COT PC P . 0.000 COT OPC1 O . 0.000 COT OPC2 O . 0.000 COT OPC3 O . 0.000 COT C2*A C . 0.000 COT C1*A C . 0.000 COT N9A N . 0.000 COT C8A C . 0.000 COT N7A N . 0.000 COT C5A C . 0.000 COT C6A C . 0.000 COT N6A N . 0.000 COT N1A N . 0.000 COT C2A C . 0.000 COT N3A N . 0.000 COT C4A C . 0.000 COT N3P N . 0.000 COT C4P C . 0.000 COT O5P O . 0.000 COT C6P C . 0.000 COT C7P C . 0.000 COT N8P N . 0.000 COT C9P C . 0.000 COT O10P O . 0.000 COT C11P C . 0.000 COT O12P O . 0.000 COT C13P C . 0.000 COT C16P C . 0.000 COT C14P C . 0.000 COT C15P C . 0.000 COT C2P C . 0.000 COT C1P C . 0.000 COT HNE H . 0.000 COT HD1 H . 0.000 COT HE3 H . 0.000 COT HH2 H . 0.000 COT HZ3 H . 0.000 COT HZ2 H . 0.000 COT H1T1 H . 0.000 COT H1T2 H . 0.000 COT H2T1 H . 0.000 COT H2T2 H . 0.000 COT HN3T H . 0.000 COT H6T1 H . 0.000 COT H6T2 H . 0.000 COT H1P1 H . 0.000 COT H1P2 H . 0.000 COT H2P1 H . 0.000 COT H2P2 H . 0.000 COT HN3 H . 0.000 COT H6P1 H . 0.000 COT H6P2 H . 0.000 COT H7P1 H . 0.000 COT H7P2 H . 0.000 COT HN8 H . 0.000 COT H11P H . 0.000 COT HO12 H . 0.000 COT H141 H . 0.000 COT H142 H . 0.000 COT H143 H . 0.000 COT H151 H . 0.000 COT H152 H . 0.000 COT H153 H . 0.000 COT H161 H . 0.000 COT H162 H . 0.000 COT HOB H . 0.000 COT HOA H . 0.000 COT HC51 H . 0.000 COT HC52 H . 0.000 COT HC4 H . 0.000 COT HC3 H . 0.000 COT HC2 H . 0.000 COT HO2 H . 0.000 COT HC1 H . 0.000 COT HC8 H . 0.000 COT HN61 H . 0.000 COT HN62 H . 0.000 COT HCA2 H . 0.000 COT HOC1 H . 0.000 COT HOC2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type COT C1T CGT single COT C1T C2T single COT C1T H1T1 single COT C1T H1T2 single COT CGT CD2T single COT CGT CD1T double COT CD2T CE2T double COT CD2T CE3T single COT CE2T NE1T single COT CE2T CZ2T single COT CE3T CZ3T double COT CE3T HE3 single COT CD1T NE1T single COT CD1T HD1 single COT NE1T HNE single COT CZ2T CH2T double COT CZ2T HZ2 single COT CZ3T CH2T single COT CZ3T HZ3 single COT CH2T HH2 single COT S C6T single COT S C1P single COT C6T C4T single COT C6T H6T1 single COT C6T H6T2 single COT C4T O5T double COT C4T N3T single COT N3T C2T single COT N3T HN3T single COT C2T H2T1 single COT C2T H2T2 single COT OPB3 PB single COT OPB3 C16P single COT PB OPB1 single COT PB OPB2 double COT PB OPA3 single COT OPB1 HOB single COT OPA3 PA single COT O3*A C3*A single COT O3*A PC single COT PA OPA2 double COT PA OPA1 single COT PA O5*A single COT OPA1 HOA single COT O5*A C5*A single COT C5*A C4*A single COT C5*A HC51 single COT C5*A HC52 single COT C4*A C3*A single COT C4*A O4*A single COT C4*A HC4 single COT C3*A C2*A single COT C3*A HC3 single COT O2*A C2*A single COT O2*A HO2 single COT O4*A C1*A single COT PC OPC1 single COT PC OPC2 single COT PC OPC3 double COT OPC1 HOC1 single COT OPC2 HOC2 single COT C2*A C1*A single COT C2*A HC2 single COT C1*A N9A single COT C1*A HC1 single COT N9A C8A single COT N9A C4A single COT C8A N7A double COT C8A HC8 single COT N7A C5A single COT C5A C6A single COT C5A C4A double COT C6A N6A single COT C6A N1A double COT N6A HN61 single COT N6A HN62 single COT N1A C2A single COT C2A N3A double COT C2A HCA2 single COT N3A C4A single COT N3P C4P single COT N3P C2P single COT N3P HN3 single COT C4P O5P double COT C4P C6P single COT C6P C7P single COT C6P H6P1 single COT C6P H6P2 single COT C7P N8P single COT C7P H7P1 single COT C7P H7P2 single COT N8P C9P single COT N8P HN8 single COT C9P O10P double COT C9P C11P single COT C11P O12P single COT C11P C13P single COT C11P H11P single COT O12P HO12 single COT C13P C16P single COT C13P C14P single COT C13P C15P single COT C16P H161 single COT C16P H162 single COT C14P H141 single COT C14P H142 single COT C14P H143 single COT C15P H151 single COT C15P H152 single COT C15P H153 single COT C2P C1P single COT C2P H2P1 single COT C2P H2P2 single COT C1P H1P1 single COT C1P H1P2 single # data_comp_CPA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CPA P P . 0.000 CPA O1P O . 0.000 CPA O2P O . 0.000 CPA 'CO5'' O . 0.000 CPA 'CC5'' C . 0.000 CPA 'CC4'' C . 0.000 CPA 'CO4'' O . 0.000 CPA 'CC3'' C . 0.000 CPA 'CO3'' O . 0.000 CPA 'CC2'' C . 0.000 CPA 'CC1'' C . 0.000 CPA CN1 N . 0.000 CPA CC2 C . 0.000 CPA CN3 N . 0.000 CPA CC4 C . 0.000 CPA CC5 C . 0.000 CPA CC6 C . 0.000 CPA CO2 O . 0.000 CPA CN4 N . 0.000 CPA 'AO5'' O . 0.000 CPA 'AC5'' C . 0.000 CPA 'AC4'' C . 0.000 CPA 'AO4'' O . 0.000 CPA 'AC3'' C . 0.000 CPA 'AO3'' O . 0.000 CPA 'AC2'' C . 0.000 CPA 'AC1'' C . 0.000 CPA AN9 N . 0.000 CPA AC8 C . 0.000 CPA AN7 N . 0.000 CPA AC5 C . 0.000 CPA AC6 C . 0.000 CPA AN6 N . 0.000 CPA AN1 N . 0.000 CPA AC2 C . 0.000 CPA AN3 N . 0.000 CPA AC4 C . 0.000 CPA HOP2 H . 0.000 CPA CHO5 H . 0.000 CPA CH51 H . 0.000 CPA CH52 H . 0.000 CPA 'CH4'' H . 0.000 CPA 'CH3'' H . 0.000 CPA CH21 H . 0.000 CPA CH22 H . 0.000 CPA 'CH1'' H . 0.000 CPA CH41 H . 0.000 CPA CH42 H . 0.000 CPA CH5 H . 0.000 CPA CH6 H . 0.000 CPA AH51 H . 0.000 CPA AH52 H . 0.000 CPA 'AH4'' H . 0.000 CPA 'AH3'' H . 0.000 CPA AHO3 H . 0.000 CPA AH21 H . 0.000 CPA AH22 H . 0.000 CPA 'AH1'' H . 0.000 CPA AH8 H . 0.000 CPA AH61 H . 0.000 CPA AH62 H . 0.000 CPA AH2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CPA P O1P double CPA P O2P single CPA P 'AO5'' single CPA P 'CO3'' single CPA O2P HOP2 single CPA 'CO5'' 'CC5'' single CPA 'CO5'' CHO5 single CPA 'CC5'' 'CC4'' single CPA 'CC5'' CH51 single CPA 'CC5'' CH52 single CPA 'CC4'' 'CC3'' single CPA 'CC4'' 'CO4'' single CPA 'CC4'' 'CH4'' single CPA 'CO4'' 'CC1'' single CPA 'CC3'' 'CC2'' single CPA 'CC3'' 'CO3'' single CPA 'CC3'' 'CH3'' single CPA 'CC2'' 'CC1'' single CPA 'CC2'' CH21 single CPA 'CC2'' CH22 single CPA 'CC1'' CN1 single CPA 'CC1'' 'CH1'' single CPA CN1 CC2 single CPA CN1 CC6 single CPA CC2 CN3 single CPA CC2 CO2 double CPA CN3 CC4 double CPA CC4 CC5 single CPA CC4 CN4 single CPA CC5 CC6 double CPA CC5 CH5 single CPA CC6 CH6 single CPA CN4 CH41 single CPA CN4 CH42 single CPA 'AO5'' 'AC5'' single CPA 'AC5'' 'AC4'' single CPA 'AC5'' AH51 single CPA 'AC5'' AH52 single CPA 'AC4'' 'AO4'' single CPA 'AC4'' 'AC3'' single CPA 'AC4'' 'AH4'' single CPA 'AO4'' 'AC1'' single CPA 'AC3'' 'AO3'' single CPA 'AC3'' 'AC2'' single CPA 'AC3'' 'AH3'' single CPA 'AO3'' AHO3 single CPA 'AC2'' 'AC1'' single CPA 'AC2'' AH21 single CPA 'AC2'' AH22 single CPA 'AC1'' AN9 single CPA 'AC1'' 'AH1'' single CPA AN9 AC8 single CPA AN9 AC4 single CPA AC8 AN7 double CPA AC8 AH8 single CPA AN7 AC5 single CPA AC5 AC6 single CPA AC5 AC4 double CPA AC6 AN6 single CPA AC6 AN1 double CPA AN6 AH61 single CPA AN6 AH62 single CPA AN1 AC2 single CPA AC2 AN3 double CPA AC2 AH2 single CPA AN3 AC4 single # data_comp_CPC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CPC N N . 0.000 CPC CN C . 0.000 CPC CA C . 0.000 CPC CB C . 0.000 CPC CG1 C . 0.000 CPC CG2 C . 0.000 CPC C C . 0.000 CPC O O . 0.000 CPC OXT O . 0.000 CPC HN H . 0.000 CPC HCN1 H . 0.000 CPC HCN2 H . 0.000 CPC HCN3 H . 0.000 CPC HB H . 0.000 CPC HG11 H . 0.000 CPC HG12 H . 0.000 CPC HG21 H . 0.000 CPC HG22 H . 0.000 CPC HG23 H . 0.000 CPC HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CPC N CA single CPC N CN single CPC N HN single CPC CN HCN1 single CPC CN HCN2 single CPC CN HCN3 single CPC CA CB single CPC CA CG1 single CPC CA C single CPC CB CG1 single CPC CB CG2 single CPC CB HB single CPC CG1 HG11 single CPC CG1 HG12 single CPC CG2 HG21 single CPC CG2 HG22 single CPC CG2 HG23 single CPC C O double CPC C OXT single CPC OXT HXT single # data_comp_CPD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CPD C1 C . 0.000 CPD C2 C . 0.000 CPD C3 C . 0.000 CPD C4 C . 0.000 CPD C5 C . 0.000 CPD C6 C . 0.000 CPD C7 C . 0.000 CPD C8 C . 0.000 CPD C9 C . 0.000 CPD C10 C . 0.000 CPD C11 C . 0.000 CPD C12 C . 0.000 CPD C13 C . 0.000 CPD C14 C . 0.000 CPD C15 C . 0.000 CPD C16 C . 0.000 CPD C17 C . 0.000 CPD C18 C . 0.000 CPD C19 C . 0.000 CPD C20 C . 0.000 CPD C21 C . 0.000 CPD C22 C . 0.000 CPD C23 C . 0.000 CPD C24 C . 0.000 CPD C25 C . 0.000 CPD C26 C . 0.000 CPD C27 C . 0.000 CPD C28 C . 0.000 CPD N1 N . 0.000 CPD N2 N . 0.000 CPD N3 N . 0.000 CPD N4 N . 0.000 CPD N5 N . 0.000 CPD N6 N . 0.000 CPD O1 O . 0.000 CPD O2 O . 0.000 CPD O3 O . 0.000 CPD O4 O . 0.000 CPD O5 O . 0.000 CPD O6 O . 0.000 CPD O7 O . 0.000 CPD O8 O . 0.000 CPD CL1 CL . 0.000 CPD CL2 CL . 0.000 CPD F1 F . 0.000 CPD F2 F . 0.000 CPD F3 F . 0.000 CPD P P . 0.000 CPD H1 H . 0.000 CPD H3 H . 0.000 CPD H41 H . 0.000 CPD H42 H . 0.000 CPD H5 H . 0.000 CPD H7 H . 0.000 CPD H8 H . 0.000 CPD H9 H . 0.000 CPD H10 H . 0.000 CPD H121 H . 0.000 CPD H122 H . 0.000 CPD H14 H . 0.000 CPD H15 H . 0.000 CPD H16 H . 0.000 CPD H17 H . 0.000 CPD H221 H . 0.000 CPD H222 H . 0.000 CPD H231 H . 0.000 CPD H232 H . 0.000 CPD H233 H . 0.000 CPD H241 H . 0.000 CPD H242 H . 0.000 CPD H251 H . 0.000 CPD H252 H . 0.000 CPD H261 H . 0.000 CPD H262 H . 0.000 CPD H271 H . 0.000 CPD H272 H . 0.000 CPD H273 H . 0.000 CPD H281 H . 0.000 CPD H282 H . 0.000 CPD H283 H . 0.000 CPD HN1 H . 0.000 CPD HN3 H . 0.000 CPD HN5 H . 0.000 CPD HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CPD C1 C2 single CPD C1 CL1 single CPD C1 CL2 single CPD C1 H1 single CPD C2 N1 single CPD C2 O1 double CPD C3 N1 single CPD C3 C4 single CPD C3 C5 single CPD C3 H3 single CPD C4 O2 single CPD C4 H41 single CPD C4 H42 single CPD C5 C6 single CPD C5 O5 single CPD C5 H5 single CPD C6 C7 double CPD C6 C8 single CPD C7 C9 single CPD C7 H7 single CPD C8 C10 double CPD C8 H8 single CPD C9 C11 double CPD C9 H9 single CPD C10 C11 single CPD C10 H10 single CPD C11 N2 single CPD C12 P single CPD C12 C13 single CPD C12 H121 single CPD C12 H122 single CPD C13 C14 double CPD C13 C15 single CPD C14 C16 single CPD C14 H14 single CPD C15 C17 double CPD C15 H15 single CPD C16 C18 double CPD C16 H16 single CPD C17 C18 single CPD C17 H17 single CPD C18 N3 single CPD C19 N3 single CPD C19 C20 single CPD C19 O8 double CPD C20 F1 single CPD C20 F2 single CPD C20 F3 single CPD C21 N4 single CPD C21 N5 single CPD C21 O7 double CPD C22 N5 single CPD C22 C23 single CPD C22 H221 single CPD C22 H222 single CPD C23 H231 single CPD C23 H232 single CPD C23 H233 single CPD C24 N4 single CPD C24 C25 single CPD C24 H241 single CPD C24 H242 single CPD C25 C26 single CPD C25 H251 single CPD C25 H252 single CPD C26 N6 single CPD C26 H261 single CPD C26 H262 single CPD C27 N6 single CPD C27 H271 single CPD C27 H272 single CPD C27 H273 single CPD C28 N6 single CPD C28 H281 single CPD C28 H282 single CPD C28 H283 single CPD N1 HN1 single CPD N2 O3 double CPD N2 O4 double CPD N3 HN3 single CPD N4 P single CPD N5 HN5 single CPD O2 HO2 single CPD O5 P single CPD O6 P double # data_comp_CPG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CPG PA P . 0.000 CPG O1A O . 0.000 CPG O2A O . 0.000 CPG O3A O . 0.000 CPG O5* O . 0.000 CPG C5* C . 0.000 CPG C4* C . 0.000 CPG O4* O . 0.000 CPG C3* C . 0.000 CPG O3* O . 0.000 CPG C2* C . 0.000 CPG O2* O . 0.000 CPG C1* C . 0.000 CPG N9 N . 0.000 CPG C8 C . 0.000 CPG N7 N . 0.000 CPG C5 C . 0.000 CPG C6 C . 0.000 CPG O6 O . 0.000 CPG N1 N . 0.000 CPG C2 C . 0.000 CPG N2 N . 0.000 CPG N3 N . 0.000 CPG C4 C . 0.000 CPG HOP2 H . 0.000 CPG HOP3 H . 0.000 CPG H5*1 H . 0.000 CPG H5*2 H . 0.000 CPG H4* H . 0.000 CPG H3* H . 0.000 CPG HO3* H . 0.000 CPG H2* H . 0.000 CPG HO2* H . 0.000 CPG H1* H . 0.000 CPG H8 H . 0.000 CPG HN1 H . 0.000 CPG HN21 H . 0.000 CPG HN22 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CPG PA O1A double CPG PA O2A single CPG PA O3A single CPG PA O5* single CPG O2A HOP2 single CPG O3A HOP3 single CPG O5* C5* single CPG C5* C4* single CPG C5* H5*1 single CPG C5* H5*2 single CPG C4* O4* single CPG C4* C3* single CPG C4* H4* single CPG O4* C1* single CPG C3* O3* single CPG C3* C2* single CPG C3* H3* single CPG O3* HO3* single CPG C2* C1* single CPG C2* O2* single CPG C2* H2* single CPG O2* HO2* single CPG C1* N9 single CPG C1* H1* single CPG N9 C8 single CPG N9 C4 single CPG C8 N7 double CPG C8 H8 single CPG N7 C5 single CPG C5 C6 single CPG C5 C4 double CPG C6 O6 double CPG C6 N1 single CPG N1 C2 single CPG N1 HN1 single CPG C2 N2 single CPG C2 N3 double CPG N2 HN21 single CPG N2 HN22 single CPG N3 C4 single # data_comp_CPH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CPH C1 C . 0.000 CPH O1 O . 0.000 CPH C9A C . 0.000 CPH C2 C . 0.000 CPH C3 C . 0.000 CPH C4 C . 0.000 CPH C4A C . 0.000 CPH C10 C . 0.000 CPH C5A C . 0.000 CPH C5 C . 0.000 CPH C6 C . 0.000 CPH C7 C . 0.000 CPH CC7 C . 0.000 CPH C8 C . 0.000 CPH O8 O . 0.000 CPH C8A C . 0.000 CPH C9 C . 0.000 CPH O9 O . 0.000 CPH C1* C . 0.000 CPH O1* O . 0.000 CPH CME C . 0.000 CPH C2* C . 0.000 CPH O2* O . 0.000 CPH C3* C . 0.000 CPH O3* O . 0.000 CPH C4* C . 0.000 CPH O4* O . 0.000 CPH C5* C . 0.000 CPH HO1 H . 0.000 CPH H2 H . 0.000 CPH H3 H . 0.000 CPH H41 H . 0.000 CPH H42 H . 0.000 CPH H101 H . 0.000 CPH H102 H . 0.000 CPH H5 H . 0.000 CPH H6 H . 0.000 CPH H71 H . 0.000 CPH H72 H . 0.000 CPH H73 H . 0.000 CPH HO8 H . 0.000 CPH H1* H . 0.000 CPH H11 H . 0.000 CPH H12 H . 0.000 CPH H13 H . 0.000 CPH H4* H . 0.000 CPH H3* H . 0.000 CPH HO3 H . 0.000 CPH HO4 H . 0.000 CPH H51 H . 0.000 CPH H52 H . 0.000 CPH H53 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CPH C1 C2 double CPH C1 C9A single CPH C1 O1 single CPH O1 HO1 single CPH C9A C9 single CPH C9A C4A double CPH C2 C3 single CPH C2 H2 single CPH C3 C4 single CPH C3 C1* single CPH C3 H3 single CPH C4 C4A single CPH C4 H41 single CPH C4 H42 single CPH C4A C10 single CPH C10 C5A single CPH C10 H101 single CPH C10 H102 single CPH C5A C5 double CPH C5A C8A single CPH C5 C6 single CPH C5 H5 single CPH C6 C7 double CPH C6 H6 single CPH C7 C8 single CPH C7 CC7 single CPH CC7 H71 single CPH CC7 H72 single CPH CC7 H73 single CPH C8 C8A double CPH C8 O8 single CPH O8 HO8 single CPH C8A C9 single CPH C9 O9 double CPH C1* C2* single CPH C1* H1* single CPH C1* O1* single CPH O1* CME single CPH CME H11 single CPH CME H12 single CPH CME H13 single CPH C2* C3* single CPH C2* O2* double CPH C3* C4* single CPH C3* O3* single CPH C3* H3* single CPH O3* HO3 single CPH C4* C5* single CPH C4* O4* single CPH C4* H4* single CPH O4* HO4 single CPH C5* H51 single CPH C5* H52 single CPH C5* H53 single # data_comp_CPI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CPI N1 N . 0.000 CPI C2 C . 0.000 CPI C3 C . 0.000 CPI C4 C . 0.000 CPI C5 C . 0.000 CPI C6 C . 0.000 CPI C C . 0.000 CPI O1 O . 0.000 CPI O2 O . 0.000 CPI HN1 H . 0.000 CPI H21 H . 0.000 CPI H22 H . 0.000 CPI H31 H . 0.000 CPI H32 H . 0.000 CPI H41 H . 0.000 CPI H42 H . 0.000 CPI H51 H . 0.000 CPI H52 H . 0.000 CPI H6 H . 0.000 CPI HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CPI N1 C2 single CPI N1 C6 single CPI N1 HN1 single CPI C2 C3 single CPI C2 H21 single CPI C2 H22 single CPI C3 C4 single CPI C3 H31 single CPI C3 H32 single CPI C4 C5 single CPI C4 H41 single CPI C4 H42 single CPI C5 C6 single CPI C5 H51 single CPI C5 H52 single CPI C6 C single CPI C6 H6 single CPI C O1 double CPI C O2 single CPI O2 HO2 single # data_comp_CPM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CPM CA1 C . 0.000 CPM CA C . 0.000 CPM C C . 0.000 CPM O O . 0.000 CPM CB C . 0.000 CPM CG C . 0.000 CPM CD1 C . 0.000 CPM CD2 C . 0.000 CPM CE1 C . 0.000 CPM CE2 C . 0.000 CPM CZ C . 0.000 CPM OXT O . 0.000 CPM S S . 0.000 CPM N1 N . 0.000 CPM N2 N . 0.000 CPM CM C . 0.000 CPM HA11 H . 0.000 CPM HA12 H . 0.000 CPM HA H . 0.000 CPM HB1 H . 0.000 CPM HB2 H . 0.000 CPM HD1 H . 0.000 CPM HD2 H . 0.000 CPM HE1 H . 0.000 CPM HE2 H . 0.000 CPM HZ H . 0.000 CPM HXT H . 0.000 CPM HN1 H . 0.000 CPM HN2 H . 0.000 CPM HM1 H . 0.000 CPM HM2 H . 0.000 CPM HM3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CPM CA1 CA single CPM CA1 S single CPM CA1 HA11 single CPM CA1 HA12 single CPM CA C single CPM CA CB single CPM CA HA single CPM C O double CPM C OXT single CPM CB CG single CPM CB HB1 single CPM CB HB2 single CPM CG CD1 double CPM CG CD2 single CPM CD1 CE1 single CPM CD1 HD1 single CPM CD2 CE2 double CPM CD2 HD2 single CPM CE1 CZ double CPM CE1 HE1 single CPM CE2 CZ single CPM CE2 HE2 single CPM CZ HZ single CPM OXT HXT single CPM S N1 double CPM S N2 double CPM S CM single CPM N1 HN1 single CPM N2 HN2 single CPM CM HM1 single CPM CM HM2 single CPM CM HM3 single # data_comp_CPN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CPN 'C8'' C . 0.000 CPN 'C7'' C . 0.000 CPN 'O7'' O . 0.000 CPN 'C5'' C . 0.000 CPN 'C'' C . 0.000 CPN 'O1'' O . 0.000 CPN OXT O . 0.000 CPN 'N4'' N . 0.000 CPN 'C3'' C . 0.000 CPN 'C2'' C . 0.000 CPN 'N1'' N . 1.000 CPN N1 N . 0.000 CPN C2 C . 0.000 CPN N3 N . 0.000 CPN C4 C . 0.000 CPN C5 C . 0.000 CPN C6 C . 0.000 CPN O2 O . 0.000 CPN N4 N . 0.000 CPN 'H1'1' H . 0.000 CPN 'H1'2' H . 0.000 CPN 'H1'3' H . 0.000 CPN 'H2'1' H . 0.000 CPN 'H2'2' H . 0.000 CPN HXT H . 0.000 CPN 'H3'1' H . 0.000 CPN 'H3'2' H . 0.000 CPN 'H5'1' H . 0.000 CPN 'H5'2' H . 0.000 CPN 'H8'1' H . 0.000 CPN 'H8'2' H . 0.000 CPN HN41 H . 0.000 CPN HN42 H . 0.000 CPN H5 H . 0.000 CPN H6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CPN 'C8'' 'C7'' single CPN 'C8'' N1 single CPN 'C8'' 'H8'1' single CPN 'C8'' 'H8'2' single CPN 'C7'' 'N4'' single CPN 'C7'' 'O7'' double CPN 'C5'' 'N4'' single CPN 'C5'' 'C'' single CPN 'C5'' 'H5'1' single CPN 'C5'' 'H5'2' single CPN 'C'' 'O1'' double CPN 'C'' OXT single CPN OXT HXT single CPN 'N4'' 'C3'' single CPN 'C3'' 'C2'' single CPN 'C3'' 'H3'1' single CPN 'C3'' 'H3'2' single CPN 'C2'' 'N1'' single CPN 'C2'' 'H2'1' single CPN 'C2'' 'H2'2' single CPN 'N1'' 'H1'1' single CPN 'N1'' 'H1'2' single CPN 'N1'' 'H1'3' single CPN N1 C2 single CPN N1 C6 single CPN C2 N3 single CPN C2 O2 double CPN N3 C4 double CPN C4 C5 single CPN C4 N4 single CPN C5 C6 double CPN C5 H5 single CPN C6 H6 single CPN N4 HN41 single CPN N4 HN42 single # data_comp_CPP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CPP C1 C . 0.000 CPP C2 C . 0.000 CPP C3 C . 0.000 CPP 'C1'' C . 0.000 CPP 'C2'' C . 0.000 CPP 'C3'' C . 0.000 CPP 'C4'' C . 0.000 CPP O1 O . 0.000 CPP H1 H . 0.000 CPP H2 H . 0.000 CPP H31 H . 0.000 CPP H32 H . 0.000 CPP H33 H . 0.000 CPP 'H1'' H . 0.000 CPP 'H2'1' H . 0.000 CPP 'H2'2' H . 0.000 CPP 'H3'1' H . 0.000 CPP 'H3'2' H . 0.000 CPP 'H4'1' H . 0.000 CPP 'H4'2' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CPP C1 C2 single CPP C1 O1 double CPP C1 H1 single CPP C2 C3 single CPP C2 'C4'' single CPP C2 H2 single CPP C3 H31 single CPP C3 H32 single CPP C3 H33 single CPP 'C1'' 'C2'' single CPP 'C1'' 'C3'' single CPP 'C1'' 'C4'' single CPP 'C1'' 'H1'' single CPP 'C2'' 'C3'' single CPP 'C2'' 'H2'1' single CPP 'C2'' 'H2'2' single CPP 'C3'' 'H3'1' single CPP 'C3'' 'H3'2' single CPP 'C4'' 'H4'1' single CPP 'C4'' 'H4'2' single # data_comp_CPR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CPR P P . 0.000 CPR O1P O . 0.000 CPR O2P O . 0.000 CPR O3P O . 0.000 CPR O5* O . 0.000 CPR C5* C . 0.000 CPR C4* C . 0.000 CPR O4* O . 0.000 CPR C3* C . 0.000 CPR O3* O . 0.000 CPR C2* C . 0.000 CPR O2* O . 0.000 CPR C1* C . 0.000 CPR N9 N . 0.000 CPR C8 C . 0.000 CPR N7 N . 0.000 CPR C5 C . 0.000 CPR C6 C . 0.000 CPR CL CL . 0.000 CPR N1 N . 1.000 CPR C2 C . 0.000 CPR N3 N . 0.000 CPR C4 C . 0.000 CPR HOP2 H . 0.000 CPR HOP3 H . 0.000 CPR H5*1 H . 0.000 CPR H5*2 H . 0.000 CPR H4* H . 0.000 CPR H3* H . 0.000 CPR HO3* H . 0.000 CPR H2* H . 0.000 CPR HO2* H . 0.000 CPR H1* H . 0.000 CPR H8 H . 0.000 CPR HN1 H . 0.000 CPR H2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CPR P O1P double CPR P O2P single CPR P O3P single CPR P O5* single CPR O2P HOP2 single CPR O3P HOP3 single CPR O5* C5* single CPR C5* C4* single CPR C5* H5*1 single CPR C5* H5*2 single CPR C4* O4* single CPR C4* C3* single CPR C4* H4* single CPR O4* C1* single CPR C3* O3* single CPR C3* C2* single CPR C3* H3* single CPR O3* HO3* single CPR C2* O2* single CPR C2* C1* single CPR C2* H2* single CPR O2* HO2* single CPR C1* N9 single CPR C1* H1* single CPR N9 C8 single CPR N9 C4 single CPR C8 N7 double CPR C8 H8 single CPR N7 C5 single CPR C5 C6 single CPR C5 C4 double CPR C6 CL single CPR C6 N1 double CPR N1 C2 single CPR N1 HN1 single CPR C2 N3 double CPR C2 H2 single CPR N3 C4 single # data_comp_CPS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CPS C1 C . 0.000 CPS C2 C . 0.000 CPS C3 C . 0.000 CPS C4 C . 0.000 CPS C5 C . 0.000 CPS C6 C . 0.000 CPS C7 C . 0.000 CPS C8 C . 0.000 CPS C9 C . 0.000 CPS C10 C . 0.000 CPS C11 C . 0.000 CPS C12 C . 0.000 CPS C13 C . 0.000 CPS C14 C . 0.000 CPS C15 C . 0.000 CPS C16 C . 0.000 CPS C17 C . 0.000 CPS C18 C . 0.000 CPS C19 C . 0.000 CPS C20 C . 0.000 CPS C21 C . 0.000 CPS C22 C . 0.000 CPS C23 C . 0.000 CPS C24 C . 0.000 CPS C25 C . 0.000 CPS C26 C . 0.000 CPS C27 C . 0.000 CPS C28 C . 0.000 CPS C29 C . 0.000 CPS C30 C . 0.000 CPS C31 C . 0.000 CPS C32 C . 0.000 CPS N1 N . 0.000 CPS N2 N . 1.000 CPS O1 O . 0.000 CPS O2 O . 0.000 CPS O3 O . 0.000 CPS O4 O . 0.000 CPS O1S O . 0.000 CPS O2S O . 0.000 CPS O3S O . -1.000 CPS S S . 0.000 CPS H11 H . 0.000 CPS H12 H . 0.000 CPS H31 H . 0.000 CPS H32 H . 0.000 CPS H4 H . 0.000 CPS H6 H . 0.000 CPS H71 H . 0.000 CPS H72 H . 0.000 CPS H81 H . 0.000 CPS H82 H . 0.000 CPS H9 H . 0.000 CPS H101 H . 0.000 CPS H102 H . 0.000 CPS H103 H . 0.000 CPS H111 H . 0.000 CPS H112 H . 0.000 CPS H113 H . 0.000 CPS H121 H . 0.000 CPS H122 H . 0.000 CPS H13 H . 0.000 CPS H141 H . 0.000 CPS H142 H . 0.000 CPS H15 H . 0.000 CPS H161 H . 0.000 CPS H162 H . 0.000 CPS H17 H . 0.000 CPS H18 H . 0.000 CPS H19 H . 0.000 CPS H20 H . 0.000 CPS H211 H . 0.000 CPS H212 H . 0.000 CPS H213 H . 0.000 CPS H221 H . 0.000 CPS H222 H . 0.000 CPS H231 H . 0.000 CPS H232 H . 0.000 CPS H251 H . 0.000 CPS H252 H . 0.000 CPS H261 H . 0.000 CPS H262 H . 0.000 CPS H271 H . 0.000 CPS H272 H . 0.000 CPS H281 H . 0.000 CPS H282 H . 0.000 CPS H283 H . 0.000 CPS H291 H . 0.000 CPS H292 H . 0.000 CPS H293 H . 0.000 CPS H301 H . 0.000 CPS H302 H . 0.000 CPS H311 H . 0.000 CPS H312 H . 0.000 CPS H321 H . 0.000 CPS H322 H . 0.000 CPS HN1 H . 0.000 CPS HO2 H . 0.000 CPS HO3 H . 0.000 CPS HO4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CPS C1 C2 single CPS C1 C12 single CPS C1 H11 single CPS C1 H12 single CPS C2 C11 single CPS C2 C15 single CPS C2 C19 single CPS C3 C4 single CPS C3 C19 single CPS C3 H31 single CPS C3 H32 single CPS C4 C5 single CPS C4 O4 single CPS C4 H4 single CPS C5 C6 single CPS C5 C9 single CPS C5 C10 single CPS C6 C7 single CPS C6 C18 single CPS C6 H6 single CPS C7 C8 single CPS C7 H71 single CPS C7 H72 single CPS C8 C9 single CPS C8 H81 single CPS C8 H82 single CPS C9 C20 single CPS C9 H9 single CPS C10 H101 single CPS C10 H102 single CPS C10 H103 single CPS C11 H111 single CPS C11 H112 single CPS C11 H113 single CPS C12 C13 single CPS C12 H121 single CPS C12 H122 single CPS C13 C14 single CPS C13 O2 single CPS C13 H13 single CPS C14 C15 single CPS C14 H141 single CPS C14 H142 single CPS C15 C16 single CPS C15 H15 single CPS C16 C17 single CPS C16 H161 single CPS C16 H162 single CPS C17 C18 single CPS C17 O3 single CPS C17 H17 single CPS C18 C19 single CPS C18 H18 single CPS C19 H19 single CPS C20 C22 single CPS C20 C21 single CPS C20 H20 single CPS C21 H211 single CPS C21 H212 single CPS C21 H213 single CPS C22 C23 single CPS C22 H221 single CPS C22 H222 single CPS C23 C24 single CPS C23 H231 single CPS C23 H232 single CPS C24 N1 single CPS C24 O1 double CPS C25 N1 single CPS C25 C26 single CPS C25 H251 single CPS C25 H252 single CPS C26 C27 single CPS C26 H261 single CPS C26 H262 single CPS C27 N2 single CPS C27 H271 single CPS C27 H272 single CPS C28 N2 single CPS C28 H281 single CPS C28 H282 single CPS C28 H283 single CPS C29 N2 single CPS C29 H291 single CPS C29 H292 single CPS C29 H293 single CPS C30 N2 single CPS C30 C31 single CPS C30 H301 single CPS C30 H302 single CPS C31 C32 single CPS C31 H311 single CPS C31 H312 single CPS C32 S single CPS C32 H321 single CPS C32 H322 single CPS N1 HN1 single CPS O2 HO2 single CPS O3 HO3 single CPS O4 HO4 single CPS O1S S double CPS O2S S double CPS O3S S single # data_comp_CPT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CPT PT1 PT . 0.000 CPT N1 N . 0.000 CPT N2 N . 0.000 CPT H11 H . 0.000 CPT H12 H . 0.000 CPT H13 H . 0.000 CPT H21 H . 0.000 CPT H22 H . 0.000 CPT H23 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CPT PT1 N1 single CPT PT1 N2 single CPT N1 H11 single CPT N1 H12 single CPT N1 H13 single CPT N2 H21 single CPT N2 H22 single CPT N2 H23 single # data_comp_CPU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CPU C1 C . 0.000 CPU C2 C . 0.000 CPU C3 C . 0.000 CPU C4 C . 0.000 CPU C5 C . 0.000 CPU C6 C . 0.000 CPU N1 N . 0.000 CPU C7 C . 0.000 CPU C8 C . 0.000 CPU C9 C . 0.000 CPU C10 C . 0.000 CPU O1 O . 0.000 CPU N2 N . 0.000 CPU C11 C . 0.000 CPU C12 C . 0.000 CPU C13 C . 0.000 CPU C14 C . 0.000 CPU C15 C . 0.000 CPU C16 C . 0.000 CPU H1 H . 0.000 CPU H2 H . 0.000 CPU H3 H . 0.000 CPU H4 H . 0.000 CPU H5 H . 0.000 CPU H72 H . 0.000 CPU H71 H . 0.000 CPU H82 H . 0.000 CPU H81 H . 0.000 CPU H92 H . 0.000 CPU H91 H . 0.000 CPU HN1 H . 0.000 CPU HN2 H . 0.000 CPU H11 H . 0.000 CPU H121 H . 0.000 CPU H122 H . 0.000 CPU H161 H . 0.000 CPU H162 H . 0.000 CPU H151 H . 0.000 CPU H152 H . 0.000 CPU H141 H . 0.000 CPU H142 H . 0.000 CPU H131 H . 0.000 CPU H132 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CPU C1 C2 double CPU C1 C6 single CPU C1 H1 single CPU C2 C3 single CPU C2 H2 single CPU C3 C4 double CPU C3 H3 single CPU C4 C5 single CPU C4 H4 single CPU C5 C6 double CPU C5 H5 single CPU C6 C7 single CPU N1 C9 single CPU N1 C10 single CPU N1 HN1 single CPU C7 C8 single CPU C7 H72 single CPU C7 H71 single CPU C8 C9 single CPU C8 H82 single CPU C8 H81 single CPU C9 H92 single CPU C9 H91 single CPU C10 O1 double CPU C10 N2 single CPU N2 C11 single CPU N2 HN2 single CPU C11 C12 single CPU C11 C16 single CPU C11 H11 single CPU C12 C13 single CPU C12 H121 single CPU C12 H122 single CPU C13 C14 single CPU C13 H131 single CPU C13 H132 single CPU C14 C15 single CPU C14 H141 single CPU C14 H142 single CPU C15 C16 single CPU C15 H151 single CPU C15 H152 single CPU C16 H161 single CPU C16 H162 single # data_comp_CPV # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CPV N N . 0.000 CPV CA C . 0.000 CPV CB C . 0.000 CPV CG C . 0.000 CPV CD1 C . 0.000 CPV CD2 C . 0.000 CPV CE1 C . 0.000 CPV CE2 C . 0.000 CPV CZ C . 0.000 CPV CH C . 0.000 CPV OH O . 0.000 CPV CB1 C . 0.000 CPV CA* C . 0.000 CPV CB* C . 0.000 CPV CG1 C . 0.000 CPV CG2 C . 0.000 CPV C C . 0.000 CPV O O . 0.000 CPV OXT O . 0.000 CPV HN1 H . 0.000 CPV HN2 H . 0.000 CPV HA H . 0.000 CPV HB1 H . 0.000 CPV HB2 H . 0.000 CPV HG H . 0.000 CPV HD11 H . 0.000 CPV HD12 H . 0.000 CPV HD21 H . 0.000 CPV HD22 H . 0.000 CPV HE11 H . 0.000 CPV HE12 H . 0.000 CPV HE21 H . 0.000 CPV HE22 H . 0.000 CPV HZ1 H . 0.000 CPV HZ2 H . 0.000 CPV HH H . 0.000 CPV HO H . 0.000 CPV HB11 H . 0.000 CPV HB12 H . 0.000 CPV HA* H . 0.000 CPV HB* H . 0.000 CPV HG11 H . 0.000 CPV HG12 H . 0.000 CPV HG13 H . 0.000 CPV HG21 H . 0.000 CPV HG22 H . 0.000 CPV HG23 H . 0.000 CPV HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CPV N CA single CPV N HN1 single CPV N HN2 single CPV CA CB single CPV CA CH single CPV CA HA single CPV CB CG single CPV CB HB1 single CPV CB HB2 single CPV CG CD1 single CPV CG CD2 single CPV CG HG single CPV CD1 CE1 single CPV CD1 HD11 single CPV CD1 HD12 single CPV CD2 CE2 single CPV CD2 HD21 single CPV CD2 HD22 single CPV CE1 CZ single CPV CE1 HE11 single CPV CE1 HE12 single CPV CE2 CZ single CPV CE2 HE21 single CPV CE2 HE22 single CPV CZ HZ1 single CPV CZ HZ2 single CPV CH CB1 single CPV CH OH single CPV CH HH single CPV OH HO single CPV CB1 CA* single CPV CB1 HB11 single CPV CB1 HB12 single CPV CA* C single CPV CA* CB* single CPV CA* HA* single CPV CB* CG1 single CPV CB* CG2 single CPV CB* HB* single CPV CG1 HG11 single CPV CG1 HG12 single CPV CG1 HG13 single CPV CG2 HG21 single CPV CG2 HG22 single CPV CG2 HG23 single CPV C O double CPV C OXT single CPV OXT HXT single # data_comp_CRB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CRB C1 C . 0.000 CRB O11 O . 0.000 CRB O12 O . 0.000 CRB C2 C . 0.000 CRB O2 O . 0.000 CRB C3 C . 0.000 CRB C4 C . 0.000 CRB O4 O . 0.000 CRB C5 C . 0.000 CRB O5 O . 0.000 CRB C6 C . 0.000 CRB C7 C . 0.000 CRB C8 C . 0.000 CRB P1 P . 0.000 CRB O91 O . 0.000 CRB O92 O . 0.000 CRB O93 O . 0.000 CRB HOB H . 0.000 CRB HO2 H . 0.000 CRB H31 H . 0.000 CRB H32 H . 0.000 CRB H4 H . 0.000 CRB HO4 H . 0.000 CRB H5 H . 0.000 CRB HO5 H . 0.000 CRB H6 H . 0.000 CRB H71 H . 0.000 CRB H72 H . 0.000 CRB H81 H . 0.000 CRB H82 H . 0.000 CRB HOP2 H . 0.000 CRB HOP3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CRB C1 O11 single CRB C1 O12 double CRB C1 C2 single CRB O11 HOB single CRB C2 O2 single CRB C2 C3 single CRB C2 C8 single CRB O2 HO2 single CRB C3 C4 single CRB C3 H31 single CRB C3 H32 single CRB C4 O4 single CRB C4 C5 single CRB C4 H4 single CRB O4 HO4 single CRB C5 O5 single CRB C5 C6 single CRB C5 H5 single CRB O5 HO5 single CRB C6 C7 single CRB C6 C8 single CRB C6 H6 single CRB C7 P1 single CRB C7 H71 single CRB C7 H72 single CRB C8 H81 single CRB C8 H82 single CRB P1 O91 double CRB P1 O92 single CRB P1 O93 single CRB O92 HOP2 single CRB O93 HOP3 single # data_comp_CRH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CRH C1 C . 0.000 CRH C2 C . 0.000 CRH C3 C . 0.000 CRH C4 C . 0.000 CRH C5 C . 0.000 CRH C6 C . 0.000 CRH C7 C . 0.000 CRH C8 C . 0.000 CRH C9 C . 0.000 CRH C10 C . 0.000 CRH C11 C . 0.000 CRH C12 C . 0.000 CRH C13 C . 0.000 CRH C14 C . 0.000 CRH C15 C . 0.000 CRH O1 O . 0.000 CRH O8 O . 0.000 CRH O9 O . 0.000 CRH C1* C . 0.000 CRH C2* C . 0.000 CRH C3* C . 0.000 CRH C4* C . 0.000 CRH C1M C . 0.000 CRH C4M C . 0.000 CRH O1* O . 0.000 CRH O2* O . 0.000 CRH O3* O . 0.000 CRH O4* O . 0.000 CRH H21 H . 0.000 CRH H22 H . 0.000 CRH H3 H . 0.000 CRH H41 H . 0.000 CRH H42 H . 0.000 CRH H6 H . 0.000 CRH H5 H . 0.000 CRH H10 H . 0.000 CRH H151 H . 0.000 CRH H152 H . 0.000 CRH H153 H . 0.000 CRH HO8 H . 0.000 CRH HO9 H . 0.000 CRH H1* H . 0.000 CRH H3* H . 0.000 CRH H4* H . 0.000 CRH H1*1 H . 0.000 CRH H1*2 H . 0.000 CRH H1*3 H . 0.000 CRH H4*1 H . 0.000 CRH H4*2 H . 0.000 CRH H4*3 H . 0.000 CRH HO3 H . 0.000 CRH HO4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CRH C1 C2 single CRH C1 C13 single CRH C1 O1 double CRH C2 C3 single CRH C2 H21 single CRH C2 H22 single CRH C3 C4 single CRH C3 C1* single CRH C3 H3 single CRH C4 C14 single CRH C4 H41 single CRH C4 H42 single CRH C5 C6 double CRH C5 C11 single CRH C5 H5 single CRH C6 C7 single CRH C6 H6 single CRH C7 C8 double CRH C7 C15 single CRH C8 C12 single CRH C8 O8 single CRH C9 C12 double CRH C9 C13 single CRH C9 O9 single CRH C10 C11 double CRH C10 C14 single CRH C10 H10 single CRH C11 C12 single CRH C13 C14 double CRH C15 H151 single CRH C15 H152 single CRH C15 H153 single CRH O8 HO8 single CRH O9 HO9 single CRH C1* C2* single CRH C1* H1* single CRH C1* O1* single CRH C2* O2* double CRH C2* C3* single CRH C3* C4* single CRH C3* O3* single CRH C3* H3* single CRH C4* C4M single CRH C4* O4* single CRH C4* H4* single CRH C1M O1* single CRH C1M H1*1 single CRH C1M H1*2 single CRH C1M H1*3 single CRH C4M H4*1 single CRH C4M H4*2 single CRH C4M H4*3 single CRH O3* HO3 single CRH O4* HO4 single # data_comp_CRO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CRO N1 N . 0.000 CRO CA1 C . 0.000 CRO CB1 C . 0.000 CRO CG1 C . 0.000 CRO OG1 O . 0.000 CRO C1 C . 0.000 CRO N2 N . 0.000 CRO N3 N . 0.000 CRO C2 C . 0.000 CRO O2 O . 0.000 CRO CA2 C . 0.000 CRO CA3 C . 0.000 CRO C3 C . 0.000 CRO O3 O . 0.000 CRO CB2 C . 0.000 CRO CG2 C . 0.000 CRO CD1 C . 0.000 CRO CD2 C . 0.000 CRO CE1 C . 0.000 CRO CE2 C . 0.000 CRO CZ C . 0.000 CRO OH O . 0.000 CRO HN11 H . 0.000 CRO HN12 H . 0.000 CRO HA1 H . 0.000 CRO HB1 H . 0.000 CRO HG11 H . 0.000 CRO HG12 H . 0.000 CRO HG13 H . 0.000 CRO HOG H . 0.000 CRO HA31 H . 0.000 CRO HA32 H . 0.000 CRO HC3 H . 0.000 CRO HB2 H . 0.000 CRO HD1 H . 0.000 CRO HD2 H . 0.000 CRO HE1 H . 0.000 CRO HE2 H . 0.000 CRO HH H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CRO N1 CA1 single CRO N1 HN11 single CRO N1 HN12 single CRO CA1 CB1 single CRO CA1 C1 single CRO CA1 HA1 single CRO CB1 CG1 single CRO CB1 OG1 single CRO CB1 HB1 single CRO CG1 HG11 single CRO CG1 HG12 single CRO CG1 HG13 single CRO OG1 HOG single CRO C1 N2 double CRO C1 N3 single CRO N2 CA2 single CRO N3 C2 single CRO N3 CA3 single CRO C2 CA2 single CRO C2 O2 double CRO CA2 CB2 double CRO CA3 C3 single CRO CA3 HA31 single CRO CA3 HA32 single CRO C3 O3 double CRO C3 HC3 single CRO CB2 CG2 single CRO CB2 HB2 single CRO CG2 CD1 double CRO CG2 CD2 single CRO CD1 CE1 single CRO CD1 HD1 single CRO CD2 CE2 double CRO CD2 HD2 single CRO CE1 CZ double CRO CE1 HE1 single CRO CE2 CZ single CRO CE2 HE2 single CRO CZ OH single CRO OH HH single # data_comp_CRP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CRP CL0 CL . 0.000 CRP 'C1'' C . 0.000 CRP 'C2'' C . 0.000 CRP 'C3'' C . 0.000 CRP 'C4'' C . 0.000 CRP 'C5'' C . 0.000 CRP 'C6'' C . 0.000 CRP 'C7'' C . 0.000 CRP 'C8'' C . 0.000 CRP N N . 0.000 CRP C C . 0.000 CRP O O . 0.000 CRP C1 C . 0.000 CRP C2 C . 0.000 CRP C3 C . 0.000 CRP C4 C . 0.000 CRP C5 C . 0.000 CRP C6 C . 0.000 CRP CL1 CL . 0.000 CRP CL2 CL . 0.000 CRP 'H2'' H . 0.000 CRP 'H3'' H . 0.000 CRP 'H5'' H . 0.000 CRP 'H6'' H . 0.000 CRP 'H7'' H . 0.000 CRP 'H8'1' H . 0.000 CRP 'H8'2' H . 0.000 CRP 'H8'3' H . 0.000 CRP HN H . 0.000 CRP H3 H . 0.000 CRP H41 H . 0.000 CRP H42 H . 0.000 CRP H43 H . 0.000 CRP H51 H . 0.000 CRP H52 H . 0.000 CRP H61 H . 0.000 CRP H62 H . 0.000 CRP H63 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CRP CL0 'C4'' single CRP 'C1'' 'C2'' double CRP 'C1'' 'C6'' single CRP 'C1'' 'C7'' single CRP 'C2'' 'C3'' single CRP 'C2'' 'H2'' single CRP 'C3'' 'C4'' double CRP 'C3'' 'H3'' single CRP 'C4'' 'C5'' single CRP 'C5'' 'C6'' double CRP 'C5'' 'H5'' single CRP 'C6'' 'H6'' single CRP 'C7'' 'C8'' single CRP 'C7'' N single CRP 'C7'' 'H7'' single CRP 'C8'' 'H8'1' single CRP 'C8'' 'H8'2' single CRP 'C8'' 'H8'3' single CRP N C single CRP N HN single CRP C O double CRP C C1 single CRP C1 C2 single CRP C1 C3 single CRP C1 C5 single CRP C2 C3 single CRP C2 CL1 single CRP C2 CL2 single CRP C3 C4 single CRP C3 H3 single CRP C4 H41 single CRP C4 H42 single CRP C4 H43 single CRP C5 C6 single CRP C5 H51 single CRP C5 H52 single CRP C6 H61 single CRP C6 H62 single CRP C6 H63 single # data_comp_CRS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CRS C1 C . 0.000 CRS C2 C . 0.000 CRS C3 C . 0.000 CRS C4 C . 0.000 CRS C5 C . 0.000 CRS C6 C . 0.000 CRS C7 C . 0.000 CRS O1 O . 0.000 CRS H2 H . 0.000 CRS H4 H . 0.000 CRS H5 H . 0.000 CRS H6 H . 0.000 CRS H71 H . 0.000 CRS H72 H . 0.000 CRS H73 H . 0.000 CRS HO1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CRS C1 C2 double CRS C1 C6 single CRS C1 O1 single CRS C2 C3 single CRS C2 H2 single CRS C3 C7 single CRS C3 C4 double CRS C4 C5 single CRS C4 H4 single CRS C5 C6 double CRS C5 H5 single CRS C6 H6 single CRS C7 H71 single CRS C7 H72 single CRS C7 H73 single CRS O1 HO1 single # data_comp_CRT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CRT C1M C . 0.000 CRT O1 O . 0.000 CRT C1 C . 0.000 CRT C2 C . 0.000 CRT C3 C . 0.000 CRT C4 C . 0.000 CRT C5 C . 0.000 CRT C6 C . 0.000 CRT C7 C . 0.000 CRT C8 C . 0.000 CRT C9 C . 0.000 CRT C10 C . 0.000 CRT C11 C . 0.000 CRT C12 C . 0.000 CRT C13 C . 0.000 CRT C14 C . 0.000 CRT C15 C . 0.000 CRT C16 C . 0.000 CRT C17 C . 0.000 CRT C18 C . 0.000 CRT C19 C . 0.000 CRT C20 C . 0.000 CRT C21 C . 0.000 CRT C22 C . 0.000 CRT C23 C . 0.000 CRT C24 C . 0.000 CRT C25 C . 0.000 CRT C26 C . 0.000 CRT C27 C . 0.000 CRT C28 C . 0.000 CRT C29 C . 0.000 CRT C30 C . 0.000 CRT C31 C . 0.000 CRT C32 C . 0.000 CRT C33 C . 0.000 CRT C34 C . 0.000 CRT C35 C . 0.000 CRT C36 C . 0.000 CRT C37 C . 0.000 CRT C38 C . 0.000 CRT C39 C . 0.000 CRT C40 C . 0.000 CRT O2 O . 0.000 CRT C2M C . 0.000 CRT H1M1 H . 0.000 CRT H1M2 H . 0.000 CRT H1M3 H . 0.000 CRT H21 H . 0.000 CRT H22 H . 0.000 CRT H23 H . 0.000 CRT H31 H . 0.000 CRT H32 H . 0.000 CRT H33 H . 0.000 CRT H41 H . 0.000 CRT H42 H . 0.000 CRT H5 H . 0.000 CRT H6 H . 0.000 CRT H81 H . 0.000 CRT H82 H . 0.000 CRT H83 H . 0.000 CRT H9 H . 0.000 CRT H10 H . 0.000 CRT H11 H . 0.000 CRT H131 H . 0.000 CRT H132 H . 0.000 CRT H133 H . 0.000 CRT H14 H . 0.000 CRT H15 H . 0.000 CRT H16 H . 0.000 CRT H181 H . 0.000 CRT H182 H . 0.000 CRT H183 H . 0.000 CRT H19 H . 0.000 CRT H20 H . 0.000 CRT H_21 H . 0.000 CRT H_22 H . 0.000 CRT H241 H . 0.000 CRT H242 H . 0.000 CRT H243 H . 0.000 CRT H25 H . 0.000 CRT H26 H . 0.000 CRT H27 H . 0.000 CRT H291 H . 0.000 CRT H292 H . 0.000 CRT H293 H . 0.000 CRT H30 H . 0.000 CRT H_31 H . 0.000 CRT H_32 H . 0.000 CRT H341 H . 0.000 CRT H342 H . 0.000 CRT H343 H . 0.000 CRT H35 H . 0.000 CRT H36 H . 0.000 CRT H371 H . 0.000 CRT H372 H . 0.000 CRT H391 H . 0.000 CRT H392 H . 0.000 CRT H393 H . 0.000 CRT H401 H . 0.000 CRT H402 H . 0.000 CRT H403 H . 0.000 CRT H2M1 H . 0.000 CRT H2M2 H . 0.000 CRT H2M3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CRT C1M O1 single CRT C1M H1M1 single CRT C1M H1M2 single CRT C1M H1M3 single CRT O1 C1 single CRT C1 C2 single CRT C1 C3 single CRT C1 C4 single CRT C2 H21 single CRT C2 H22 single CRT C2 H23 single CRT C3 H31 single CRT C3 H32 single CRT C3 H33 single CRT C4 C5 single CRT C4 H41 single CRT C4 H42 single CRT C5 C6 double CRT C5 H5 single CRT C6 C7 single CRT C6 H6 single CRT C7 C8 single CRT C7 C9 double CRT C8 H81 single CRT C8 H82 single CRT C8 H83 single CRT C9 C10 single CRT C9 H9 single CRT C10 C11 double CRT C10 H10 single CRT C11 C12 single CRT C11 H11 single CRT C12 C13 single CRT C12 C14 double CRT C13 H131 single CRT C13 H132 single CRT C13 H133 single CRT C14 C15 single CRT C14 H14 single CRT C15 C16 double CRT C15 H15 single CRT C16 C17 single CRT C16 H16 single CRT C17 C18 single CRT C17 C19 double CRT C18 H181 single CRT C18 H182 single CRT C18 H183 single CRT C19 C20 single CRT C19 H19 single CRT C20 C21 double CRT C20 H20 single CRT C21 C22 single CRT C21 H_21 single CRT C22 C23 double CRT C22 H_22 single CRT C23 C24 single CRT C23 C25 single CRT C24 H241 single CRT C24 H242 single CRT C24 H243 single CRT C25 C26 double CRT C25 H25 single CRT C26 C27 single CRT C26 H26 single CRT C27 C28 double CRT C27 H27 single CRT C28 C29 single CRT C28 C30 single CRT C29 H291 single CRT C29 H292 single CRT C29 H293 single CRT C30 C31 double CRT C30 H30 single CRT C31 C32 single CRT C31 H_31 single CRT C32 C33 double CRT C32 H_32 single CRT C33 C34 single CRT C33 C35 single CRT C34 H341 single CRT C34 H342 single CRT C34 H343 single CRT C35 C36 double CRT C35 H35 single CRT C36 C37 single CRT C36 H36 single CRT C37 C38 single CRT C37 H371 single CRT C37 H372 single CRT C38 C39 single CRT C38 C40 single CRT C38 O2 single CRT C39 H391 single CRT C39 H392 single CRT C39 H393 single CRT C40 H401 single CRT C40 H402 single CRT C40 H403 single CRT O2 C2M single CRT C2M H2M1 single CRT C2M H2M2 single CRT C2M H2M3 single # data_comp_CRY # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CRY O1 O . 0.000 CRY O2 O . 0.000 CRY O3 O . 0.000 CRY C1 C . 0.000 CRY C2 C . 0.000 CRY C3 C . 0.000 CRY HO1 H . 0.000 CRY H11 H . 0.000 CRY H12 H . 0.000 CRY H21 H . 0.000 CRY HO2 H . 0.000 CRY H31 H . 0.000 CRY H32 H . 0.000 CRY HO3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CRY O1 C1 single CRY O1 HO1 single CRY O2 C2 single CRY O2 HO2 single CRY O3 C3 single CRY O3 HO3 single CRY C1 C2 single CRY C1 H11 single CRY C1 H12 single CRY C2 C3 single CRY C2 H21 single CRY C3 H31 single CRY C3 H32 single # data_comp_CSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CSB N N . 0.000 CSB CA C . 0.000 CSB CB C . 0.000 CSB SG S . 0.000 CSB PB PB . 0.000 CSB C C . 0.000 CSB O O . 0.000 CSB OXT O . 0.000 CSB HN1 H . 0.000 CSB HN2 H . 0.000 CSB HA H . 0.000 CSB HB1 H . 0.000 CSB HB2 H . 0.000 CSB HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CSB N CA single CSB N HN1 single CSB N HN2 single CSB CA CB single CSB CA C single CSB CA HA single CSB CB SG single CSB CB HB1 single CSB CB HB2 single CSB SG PB single CSB C O double CSB C OXT single CSB OXT HXT single # data_comp_CSD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CSD N N . 0.000 CSD CA C . 0.000 CSD CB C . 0.000 CSD SG S . 0.000 CSD C C . 0.000 CSD O O . 0.000 CSD OXT O . 0.000 CSD OD1 O . 0.000 CSD OD2 O . 0.000 CSD HN1 H . 0.000 CSD HN2 H . 0.000 CSD HA H . 0.000 CSD HB1 H . 0.000 CSD HB2 H . 0.000 CSD HD2 H . 0.000 CSD HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CSD N CA single CSD N HN1 single CSD N HN2 single CSD CA CB single CSD CA C single CSD CA HA single CSD CB SG single CSD CB HB1 single CSD CB HB2 single CSD SG OD1 double CSD SG OD2 single CSD C O double CSD C OXT single CSD OXT HXT single CSD OD2 HD2 single # data_comp_CSE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CSE N N . 0.000 CSE CA C . 0.000 CSE CB C . 0.000 CSE SE SE . 0.000 CSE C C . 0.000 CSE O O . 0.000 CSE OXT O . 0.000 CSE HN1 H . 0.000 CSE HN2 H . 0.000 CSE HA H . 0.000 CSE HB1 H . 0.000 CSE HB2 H . 0.000 CSE HE H . 0.000 CSE HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CSE N CA single CSE N HN1 single CSE N HN2 single CSE CA CB single CSE CA C single CSE CA HA single CSE CB SE single CSE CB HB1 single CSE CB HB2 single CSE SE HE single CSE C O double CSE C OXT single CSE OXT HXT single # data_comp_CSP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CSP N N . 0.000 CSP CA C . 0.000 CSP CB C . 0.000 CSP SG S . 0.000 CSP C C . 0.000 CSP O O . 0.000 CSP OXT O . 0.000 CSP P P . 0.000 CSP O1P O . 0.000 CSP O2P O . 0.000 CSP O3P O . 0.000 CSP HN1 H . 0.000 CSP HN2 H . 0.000 CSP HA H . 0.000 CSP HB1 H . 0.000 CSP HB2 H . 0.000 CSP HXT H . 0.000 CSP PHO2 H . 0.000 CSP PHO3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CSP N CA single CSP N HN1 single CSP N HN2 single CSP CA CB single CSP CA C single CSP CA HA single CSP CB SG single CSP CB HB1 single CSP CB HB2 single CSP SG P single CSP C O double CSP C OXT single CSP OXT HXT single CSP P O1P double CSP P O2P single CSP P O3P single CSP O2P PHO2 single CSP O3P PHO3 single # data_comp_CSS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CSS N N . 0.000 CSS CA C . 0.000 CSS CB C . 0.000 CSS SG S . 0.000 CSS SD S . 0.000 CSS C C . 0.000 CSS O O . 0.000 CSS OXT O . 0.000 CSS HN1 H . 0.000 CSS HN2 H . 0.000 CSS HA H . 0.000 CSS HB1 H . 0.000 CSS HB2 H . 0.000 CSS HD H . 0.000 CSS HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CSS N CA single CSS N HN1 single CSS N HN2 single CSS CA CB single CSS CA C single CSS CA HA single CSS CB SG single CSS CB HB1 single CSS CB HB2 single CSS SG SD single CSS SD HD single CSS C O double CSS C OXT single CSS OXT HXT single # data_comp_CST # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CST C1 C . 0.000 CST C2 C . 0.000 CST C3 C . 0.000 CST C4 C . 0.000 CST C5 C . 0.000 CST C6 C . 0.000 CST C7 C . 0.000 CST C8 C . 0.000 CST C9 C . 0.000 CST C10 C . 0.000 CST C11 C . 0.000 CST C12 C . 0.000 CST C13 C . 0.000 CST C14 C . 0.000 CST C15 C . 0.000 CST C16 C . 0.000 CST C17 C . 0.000 CST C18 C . 0.000 CST C19 C . 0.000 CST C20 C . 0.000 CST C21 C . 0.000 CST C22 C . 0.000 CST C23 C . 0.000 CST C24 C . 0.000 CST C25 C . 0.000 CST C26 C . 0.000 CST C27 C . 0.000 CST C28 C . 0.000 CST C29 C . 0.000 CST C30 C . 0.000 CST C31 C . 0.000 CST N1 N . 0.000 CST N2 N . 0.000 CST N3 N . 0.000 CST N4 N . 0.000 CST N5 N . 0.000 CST N6 N . 0.000 CST N7 N . 0.000 CST O1 O . 0.000 CST O2 O . 0.000 CST O3 O . 0.000 CST O4 O . 0.000 CST O5 O . 0.000 CST O6 O . 0.000 CST O9 O . 0.000 CST H1 H . 0.000 CST H2 H . 0.000 CST H3 H . 0.000 CST H5 H . 0.000 CST H6 H . 0.000 CST H71 H . 0.000 CST H72 H . 0.000 CST H8 H . 0.000 CST H11 H . 0.000 CST H121 H . 0.000 CST H122 H . 0.000 CST H13 H . 0.000 CST H141 H . 0.000 CST H142 H . 0.000 CST H143 H . 0.000 CST H151 H . 0.000 CST H152 H . 0.000 CST H153 H . 0.000 CST H17 H . 0.000 CST H18 H . 0.000 CST H191 H . 0.000 CST H192 H . 0.000 CST H201 H . 0.000 CST H202 H . 0.000 CST H23 H . 0.000 CST H251 H . 0.000 CST H252 H . 0.000 CST H27 H . 0.000 CST H28 H . 0.000 CST H29 H . 0.000 CST H30 H . 0.000 CST H31 H . 0.000 CST HN1 H . 0.000 CST HN2 H . 0.000 CST HN41 H . 0.000 CST HN42 H . 0.000 CST HN5 H . 0.000 CST HN6 H . 0.000 CST HN7 H . 0.000 CST HO6 H . 0.000 CST HO9 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CST C1 C2 double CST C1 C6 single CST C1 H1 single CST C2 C3 single CST C2 H2 single CST C3 C4 double CST C3 H3 single CST C4 C5 single CST C4 C7 single CST C5 C6 double CST C5 H5 single CST C6 H6 single CST C7 C8 single CST C7 H71 single CST C7 H72 single CST C8 C9 single CST C8 N1 single CST C8 H8 single CST C9 O1 double CST C9 O9 single CST C10 C11 single CST C10 N1 single CST C10 O2 double CST C11 C12 single CST C11 N2 single CST C11 H11 single CST C12 C13 single CST C12 H121 single CST C12 H122 single CST C13 C14 single CST C13 C15 single CST C13 H13 single CST C14 H141 single CST C14 H142 single CST C14 H143 single CST C15 H151 single CST C15 H152 single CST C15 H153 single CST C16 C17 single CST C16 N2 single CST C16 O3 double CST C17 C18 single CST C17 N6 single CST C17 H17 single CST C18 C19 single CST C18 N3 single CST C18 H18 single CST C19 C20 single CST C19 H191 single CST C19 H192 single CST C20 N5 single CST C20 H201 single CST C20 H202 single CST C21 N3 double CST C21 N4 single CST C21 N5 single CST C22 N6 single CST C22 N7 single CST C22 O4 double CST C23 C24 single CST C23 C25 single CST C23 N7 single CST C23 H23 single CST C24 O5 double CST C24 O6 single CST C25 C26 single CST C25 H251 single CST C25 H252 single CST C26 C27 double CST C26 C31 single CST C27 C28 single CST C27 H27 single CST C28 C29 double CST C28 H28 single CST C29 C30 single CST C29 H29 single CST C30 C31 double CST C30 H30 single CST C31 H31 single CST N1 HN1 single CST N2 HN2 single CST N4 HN41 single CST N4 HN42 single CST N5 HN5 single CST N6 HN6 single CST N7 HN7 single CST O6 HO6 single CST O9 HO9 single # data_comp_CSW # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CSW N N . 0.000 CSW CA C . 0.000 CSW CB C . 0.000 CSW SG S . 0.000 CSW C C . 0.000 CSW O O . 0.000 CSW OD1 O . 0.000 CSW OD2 O . 0.000 CSW OXT O . 0.000 CSW HN1 H . 0.000 CSW HN2 H . 0.000 CSW HA H . 0.000 CSW HB1 H . 0.000 CSW HB2 H . 0.000 CSW HS H . 0.000 CSW HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CSW N CA single CSW N HN1 single CSW N HN2 single CSW CA CB single CSW CA C single CSW CA HA single CSW CB SG single CSW CB HB1 single CSW CB HB2 single CSW SG OD1 double CSW SG OD2 double CSW SG HS single CSW C O double CSW C OXT single CSW OXT HXT single # data_comp_CSX # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CSX N N . 0.000 CSX CA C . 0.000 CSX CB C . 0.000 CSX SG S . 0.000 CSX C C . 0.000 CSX O O . 0.000 CSX OXT O . 0.000 CSX OD O . 0.000 CSX HN1 H . 0.000 CSX HN2 H . 0.000 CSX HA H . 0.000 CSX HB1 H . 0.000 CSX HB2 H . 0.000 CSX HS H . 0.000 CSX HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CSX N CA single CSX N HN1 single CSX N HN2 single CSX CA CB single CSX CA C single CSX CA HA single CSX CB SG single CSX CB HB1 single CSX CB HB2 single CSX SG OD double CSX SG HS single CSX C O double CSX C OXT single CSX OXT HXT single # data_comp_CSY # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CSY C1 C . 0.000 CSY N2 N . 0.000 CSY CA2 C . 0.000 CSY C2 C . 0.000 CSY O2 O . 0.000 CSY N3 N . 0.000 CSY CA3 C . 0.000 CSY C3 C . 0.000 CSY O3 O . 0.000 CSY OXT O . 0.000 CSY CA1 C . 0.000 CSY N1 N . 0.000 CSY CB1 C . 0.000 CSY OG2 O . 0.000 CSY CB2 C . 0.000 CSY CG C . 0.000 CSY CD1 C . 0.000 CSY CD2 C . 0.000 CSY CE1 C . 0.000 CSY CE2 C . 0.000 CSY CZ C . 0.000 CSY OH O . 0.000 CSY H1 H . 0.000 CSY HN2 H . 0.000 CSY HA2 H . 0.000 CSY HA31 H . 0.000 CSY HA32 H . 0.000 CSY HXT H . 0.000 CSY HA1 H . 0.000 CSY HN11 H . 0.000 CSY HN12 H . 0.000 CSY HB11 H . 0.000 CSY HB12 H . 0.000 CSY HOG H . 0.000 CSY HB21 H . 0.000 CSY HB22 H . 0.000 CSY HD1 H . 0.000 CSY HD2 H . 0.000 CSY HE1 H . 0.000 CSY HE2 H . 0.000 CSY HO H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CSY C1 N2 single CSY C1 N3 single CSY C1 CA1 single CSY C1 H1 single CSY N2 CA2 single CSY N2 HN2 single CSY CA2 C2 single CSY CA2 CB2 single CSY CA2 HA2 single CSY C2 N3 single CSY C2 O2 double CSY N3 CA3 single CSY CA3 C3 single CSY CA3 HA31 single CSY CA3 HA32 single CSY C3 O3 double CSY C3 OXT single CSY OXT HXT single CSY CA1 CB1 single CSY CA1 N1 single CSY CA1 HA1 single CSY N1 HN11 single CSY N1 HN12 single CSY CB1 OG2 single CSY CB1 HB11 single CSY CB1 HB12 single CSY OG2 HOG single CSY CB2 CG single CSY CB2 HB21 single CSY CB2 HB22 single CSY CG CD1 double CSY CG CD2 single CSY CD1 CE1 single CSY CD1 HD1 single CSY CD2 CE2 double CSY CD2 HD2 single CSY CE1 CZ double CSY CE1 HE1 single CSY CE2 CZ single CSY CE2 HE2 single CSY CZ OH single CSY OH HO single # data_comp_CTA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CTA C1 C . 0.000 CTA C2 C . 0.000 CTA C3 C . 0.000 CTA C4 C . 0.000 CTA N5 N . 0.000 CTA C6 C . 0.000 CTA C7 C . 0.000 CTA N8 N . 0.000 CTA C9 C . 0.000 CTA C10 C . 0.000 CTA C11 C . 0.000 CTA N12 N . 0.000 CTA C13 C . 0.000 CTA C14 C . 0.000 CTA C15 C . 0.000 CTA C16 C . 0.000 CTA C17 C . 0.000 CTA N18 N . 0.000 CTA C19 C . 0.000 CTA C20 C . 0.000 CTA C21 C . 0.000 CTA N22 N . 0.000 CTA O23 O . 0.000 CTA C24 C . 0.000 CTA C25 C . 0.000 CTA C26 C . 0.000 CTA C27 C . 0.000 CTA C28 C . 0.000 CTA C29 C . 0.000 CTA C30 C . 0.000 CTA O31 O . 0.000 CTA O32 O . 0.000 CTA C33 C . 0.000 CTA C34 C . 0.000 CTA C35 C . 0.000 CTA C36 C . 0.000 CTA C37 C . 0.000 CTA C38 C . 0.000 CTA C39 C . 0.000 CTA O40 O . 0.000 CTA O41 O . 0.000 CTA C42 C . 0.000 CTA C43 C . 0.000 CTA C44 C . 0.000 CTA N45 N . 0.000 CTA C46 C . 0.000 CTA N47 N . 0.000 CTA N48 N . 0.000 CTA O49 O . 0.000 CTA O50 O . 0.000 CTA N51 N . 0.000 CTA C52 C . 0.000 CTA O53 O . 0.000 CTA H2 H . 0.000 CTA H3 H . 0.000 CTA H4 H . 0.000 CTA H5 H . 0.000 CTA H7 H . 0.000 CTA H8 H . 0.000 CTA H11 H . 0.000 CTA H12 H . 0.000 CTA H14 H . 0.000 CTA H151 H . 0.000 CTA H152 H . 0.000 CTA H161 H . 0.000 CTA H162 H . 0.000 CTA H171 H . 0.000 CTA H172 H . 0.000 CTA H20 H . 0.000 CTA H211 H . 0.000 CTA H212 H . 0.000 CTA H22 H . 0.000 CTA H241 H . 0.000 CTA H242 H . 0.000 CTA H26 H . 0.000 CTA H27 H . 0.000 CTA H29 H . 0.000 CTA H30 H . 0.000 CTA H31 H . 0.000 CTA H331 H . 0.000 CTA H332 H . 0.000 CTA H35 H . 0.000 CTA H36 H . 0.000 CTA H37 H . 0.000 CTA H38 H . 0.000 CTA H39 H . 0.000 CTA H421 H . 0.000 CTA H422 H . 0.000 CTA H431 H . 0.000 CTA H432 H . 0.000 CTA H441 H . 0.000 CTA H442 H . 0.000 CTA H45 H . 0.000 CTA H471 H . 0.000 CTA H472 H . 0.000 CTA H48 H . 0.000 CTA H51 H . 0.000 CTA H52 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CTA C1 C2 single CTA C1 N22 single CTA C1 O23 double CTA C2 C3 double CTA C2 H2 single CTA C3 C4 single CTA C3 H3 single CTA C4 N5 single CTA C4 C24 single CTA C4 H4 single CTA N5 C6 single CTA N5 H5 single CTA C6 C7 single CTA C6 O32 double CTA C7 N8 single CTA C7 C33 single CTA C7 H7 single CTA N8 C9 single CTA N8 H8 single CTA C9 C10 single CTA C9 O40 double CTA C10 C11 single CTA C10 O41 double CTA C11 N12 single CTA C11 C42 single CTA C11 H11 single CTA N12 C13 single CTA N12 H12 single CTA C13 C14 single CTA C13 O49 double CTA C14 C15 single CTA C14 N18 single CTA C14 H14 single CTA C15 C16 single CTA C15 H151 single CTA C15 H152 single CTA C16 C17 single CTA C16 H161 single CTA C16 H162 single CTA C17 N18 single CTA C17 H171 single CTA C17 H172 single CTA N18 C19 single CTA C19 C20 single CTA C19 O50 double CTA C20 C21 single CTA C20 N51 single CTA C20 H20 single CTA C21 N22 single CTA C21 H211 single CTA C21 H212 single CTA N22 H22 single CTA C24 C25 single CTA C24 H241 single CTA C24 H242 single CTA C25 C26 double CTA C25 C30 single CTA C26 C27 single CTA C26 H26 single CTA C27 C28 double CTA C27 H27 single CTA C28 C29 single CTA C28 O31 single CTA C29 C30 double CTA C29 H29 single CTA C30 H30 single CTA O31 H31 single CTA C33 C34 single CTA C33 H331 single CTA C33 H332 single CTA C34 C35 double CTA C34 C39 single CTA C35 C36 single CTA C35 H35 single CTA C36 C37 double CTA C36 H36 single CTA C37 C38 single CTA C37 H37 single CTA C38 C39 double CTA C38 H38 single CTA C39 H39 single CTA C42 C43 single CTA C42 H421 single CTA C42 H422 single CTA C43 C44 single CTA C43 H431 single CTA C43 H432 single CTA C44 N45 single CTA C44 H441 single CTA C44 H442 single CTA N45 C46 single CTA N45 H45 single CTA C46 N47 single CTA C46 N48 double CTA N47 H471 single CTA N47 H472 single CTA N48 H48 single CTA N51 C52 single CTA N51 H51 single CTA C52 O53 double CTA C52 H52 single # data_comp_CTC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CTC C1 C . 0.000 CTC O1 O . 0.000 CTC C2 C . 0.000 CTC 'C2'' C . 0.000 CTC 'O2'' O . 0.000 CTC 'N2'' N . 0.000 CTC C3 C . 0.000 CTC O3 O . 0.000 CTC C4 C . 0.000 CTC N4 N . 0.000 CTC 'C4'' C . 0.000 CTC C4" C . 0.000 CTC C4A C . 0.000 CTC C5 C . 0.000 CTC C5A C . 0.000 CTC C6 C . 0.000 CTC O6 O . 0.000 CTC 'C6'' C . 0.000 CTC C6A C . 0.000 CTC C7 C . 0.000 CTC CL7 CL . 0.000 CTC C8 C . 0.000 CTC C9 C . 0.000 CTC C10 C . 0.000 CTC O10 O . 0.000 CTC C6B C . 0.000 CTC C11 C . 0.000 CTC O11 O . 0.000 CTC C5B C . 0.000 CTC C12 C . 0.000 CTC O12 O . 0.000 CTC C4B C . 0.000 CTC O4B O . 0.000 CTC HN21 H . 0.000 CTC HN22 H . 0.000 CTC HO3 H . 0.000 CTC H4 H . 0.000 CTC 'H4'1' H . 0.000 CTC 'H4'2' H . 0.000 CTC 'H4'3' H . 0.000 CTC H4"1 H . 0.000 CTC H4"2 H . 0.000 CTC H4"3 H . 0.000 CTC H4A H . 0.000 CTC H51 H . 0.000 CTC H52 H . 0.000 CTC H5A H . 0.000 CTC HO6 H . 0.000 CTC 'H6'1' H . 0.000 CTC 'H6'2' H . 0.000 CTC 'H6'3' H . 0.000 CTC H8 H . 0.000 CTC H9 H . 0.000 CTC HO1 H . 0.000 CTC HO2 H . 0.000 CTC HO4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CTC C1 C2 single CTC C1 C4B single CTC C1 O1 double CTC C2 C3 double CTC C2 'C2'' single CTC 'C2'' 'O2'' double CTC 'C2'' 'N2'' single CTC 'N2'' HN21 single CTC 'N2'' HN22 single CTC C3 C4 single CTC C3 O3 single CTC O3 HO3 single CTC C4 N4 single CTC C4 C4A single CTC C4 H4 single CTC N4 'C4'' single CTC N4 C4" single CTC 'C4'' 'H4'1' single CTC 'C4'' 'H4'2' single CTC 'C4'' 'H4'3' single CTC C4" H4"1 single CTC C4" H4"2 single CTC C4" H4"3 single CTC C4A C5 single CTC C4A C4B single CTC C4A H4A single CTC C5 C5A single CTC C5 H51 single CTC C5 H52 single CTC C5A C6 single CTC C5A C5B single CTC C5A H5A single CTC C6 C6A single CTC C6 'C6'' single CTC C6 O6 single CTC O6 HO6 single CTC 'C6'' 'H6'1' single CTC 'C6'' 'H6'2' single CTC 'C6'' 'H6'3' single CTC C6A C7 double CTC C6A C6B single CTC C7 C8 single CTC C7 CL7 single CTC C8 C9 double CTC C8 H8 single CTC C9 C10 single CTC C9 H9 single CTC C10 C6B double CTC C10 O10 single CTC O10 HO1 single CTC C6B C11 single CTC C11 C5B single CTC C11 O11 double CTC C5B C12 double CTC C12 C4B single CTC C12 O12 single CTC O12 HO2 single CTC C4B O4B single CTC O4B HO4 single # data_comp_CTD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CTD N1 N . 0.000 CTD C2 C . 0.000 CTD C3 C . 0.000 CTD C4 C . 0.000 CTD C5 C . 0.000 CTD C6 C . 0.000 CTD O2 O . 0.000 CTD N4 N . 0.000 CTD C1* C . 0.000 CTD C2* C . 0.000 CTD O2* O . 0.000 CTD C3* C . 0.000 CTD C4* C . 0.000 CTD O4* O . 0.000 CTD O3* O . 0.000 CTD C5* C . 0.000 CTD O5* O . 0.000 CTD H3 H . 0.000 CTD HN41 H . 0.000 CTD HN42 H . 0.000 CTD H5 H . 0.000 CTD H6 H . 0.000 CTD H1* H . 0.000 CTD H2* H . 0.000 CTD HO2* H . 0.000 CTD H3* H . 0.000 CTD HO3* H . 0.000 CTD H4* H . 0.000 CTD H5*1 H . 0.000 CTD H5*2 H . 0.000 CTD HO5* H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CTD N1 C2 single CTD N1 C6 single CTD N1 C1* single CTD C2 C3 single CTD C2 O2 double CTD C3 C4 double CTD C3 H3 single CTD C4 C5 single CTD C4 N4 single CTD C5 C6 double CTD C5 H5 single CTD C6 H6 single CTD N4 HN41 single CTD N4 HN42 single CTD C1* C2* single CTD C1* O4* single CTD C1* H1* single CTD C2* C3* single CTD C2* O2* single CTD C2* H2* single CTD O2* HO2* single CTD C3* C4* single CTD C3* O3* single CTD C3* H3* single CTD C4* O4* single CTD C4* C5* single CTD C4* H4* single CTD O3* HO3* single CTD C5* O5* single CTD C5* H5*1 single CTD C5* H5*2 single CTD O5* HO5* single # data_comp_CTH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CTH N N . 0.000 CTH CA C . 0.000 CTH C C . 0.000 CTH O O . 0.000 CTH OXT O . 0.000 CTH CB C . 0.000 CTH CG2 C . 0.000 CTH CL2 CL . 0.000 CTH OG1 O . 0.000 CTH HN1 H . 0.000 CTH HN2 H . 0.000 CTH HA H . 0.000 CTH HB H . 0.000 CTH HG21 H . 0.000 CTH HG22 H . 0.000 CTH HO1 H . 0.000 CTH HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CTH N CA single CTH N HN1 single CTH N HN2 single CTH CA C single CTH CA CB single CTH CA HA single CTH C O double CTH C OXT single CTH OXT HXT single CTH CB CG2 single CTH CB OG1 single CTH CB HB single CTH CG2 CL2 single CTH CG2 HG21 single CTH CG2 HG22 single CTH OG1 HO1 single # data_comp_CTO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CTO C11 C . 0.000 CTO C21 C . 0.000 CTO N21 N . 0.000 CTO C71 C . 0.000 CTO O71 O . 0.000 CTO C81 C . 0.000 CTO C31 C . 0.000 CTO O31 O . 0.000 CTO C41 C . 0.000 CTO O41 O . 0.000 CTO C51 C . 0.000 CTO O51 O . 0.000 CTO C61 C . 0.000 CTO O61 O . 0.000 CTO C12 C . 0.000 CTO C22 C . 0.000 CTO N22 N . 0.000 CTO C72 C . 0.000 CTO O72 O . 0.000 CTO C82 C . 0.000 CTO C32 C . 0.000 CTO O32 O . 0.000 CTO C42 C . 0.000 CTO O42 O . 0.000 CTO C52 C . 0.000 CTO O52 O . 0.000 CTO C62 C . 0.000 CTO O62 O . 0.000 CTO C13 C . 0.000 CTO O13 O . 0.000 CTO C23 C . 0.000 CTO N23 N . 0.000 CTO C73 C . 0.000 CTO O73 O . 0.000 CTO C83 C . 0.000 CTO C33 C . 0.000 CTO O33 O . 0.000 CTO C43 C . 0.000 CTO O43 O . 0.000 CTO C53 C . 0.000 CTO O53 O . 0.000 CTO C63 C . 0.000 CTO O63 O . 0.000 CTO H11 H . 0.000 CTO H21 H . 0.000 CTO HNL H . 0.000 CTO H811 H . 0.000 CTO H812 H . 0.000 CTO H813 H . 0.000 CTO H31 H . 0.000 CTO HOV H . 0.000 CTO H41 H . 0.000 CTO HO4 H . 0.000 CTO H51 H . 0.000 CTO H611 H . 0.000 CTO H612 H . 0.000 CTO HO6 H . 0.000 CTO H12 H . 0.000 CTO H22 H . 0.000 CTO HNM H . 0.000 CTO H821 H . 0.000 CTO H822 H . 0.000 CTO H823 H . 0.000 CTO H32 H . 0.000 CTO HOW H . 0.000 CTO H42 H . 0.000 CTO H52 H . 0.000 CTO H621 H . 0.000 CTO H622 H . 0.000 CTO HO2 H . 0.000 CTO H13 H . 0.000 CTO HOD H . 0.000 CTO H23 H . 0.000 CTO HNN H . 0.000 CTO H831 H . 0.000 CTO H832 H . 0.000 CTO H833 H . 0.000 CTO H33 H . 0.000 CTO HOX H . 0.000 CTO H43 H . 0.000 CTO H53 H . 0.000 CTO H631 H . 0.000 CTO H632 H . 0.000 CTO HO3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CTO C11 C21 single CTO C11 O51 single CTO C11 O42 single CTO C11 H11 single CTO C21 N21 single CTO C21 C31 single CTO C21 H21 single CTO N21 C71 single CTO N21 HNL single CTO C71 O71 double CTO C71 C81 single CTO C81 H811 single CTO C81 H812 single CTO C81 H813 single CTO C31 O31 single CTO C31 C41 single CTO C31 H31 single CTO O31 HOV single CTO C41 O41 single CTO C41 C51 single CTO C41 H41 single CTO O41 HO4 single CTO C51 O51 single CTO C51 C61 single CTO C51 H51 single CTO C61 O61 single CTO C61 H611 single CTO C61 H612 single CTO O61 HO6 single CTO C12 C22 single CTO C12 O52 single CTO C12 O43 single CTO C12 H12 single CTO C22 N22 single CTO C22 C32 single CTO C22 H22 single CTO N22 C72 single CTO N22 HNM single CTO C72 O72 double CTO C72 C82 single CTO C82 H821 single CTO C82 H822 single CTO C82 H823 single CTO C32 O32 single CTO C32 C42 single CTO C32 H32 single CTO O32 HOW single CTO C42 O42 single CTO C42 C52 single CTO C42 H42 single CTO C52 O52 single CTO C52 C62 single CTO C52 H52 single CTO C62 O62 single CTO C62 H621 single CTO C62 H622 single CTO O62 HO2 single CTO C13 O13 single CTO C13 C23 single CTO C13 O53 single CTO C13 H13 single CTO O13 HOD single CTO C23 N23 single CTO C23 C33 single CTO C23 H23 single CTO N23 C73 single CTO N23 HNN single CTO C73 O73 double CTO C73 C83 single CTO C83 H831 single CTO C83 H832 single CTO C83 H833 single CTO C33 O33 single CTO C33 C43 single CTO C33 H33 single CTO O33 HOX single CTO C43 O43 single CTO C43 C53 single CTO C43 H43 single CTO C53 O53 single CTO C53 C63 single CTO C53 H53 single CTO C63 O63 single CTO C63 H631 single CTO C63 H632 single CTO O63 HO3 single # data_comp_CTR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CTR C1A C . 0.000 CTR C2A C . 0.000 CTR C3A C . 0.000 CTR C4A C . 0.000 CTR C5A C . 0.000 CTR C6A C . 0.000 CTR O2A O . 0.000 CTR O3A O . 0.000 CTR O4A O . 0.000 CTR O5A O . 0.000 CTR O6A O . 0.000 CTR C1B C . 0.000 CTR C2B C . 0.000 CTR C3B C . 0.000 CTR C4B C . 0.000 CTR C5B C . 0.000 CTR C6B C . 0.000 CTR O2B O . 0.000 CTR O3B O . 0.000 CTR O4B O . 0.000 CTR O5B O . 0.000 CTR O6B O . 0.000 CTR C1C C . 0.000 CTR C2C C . 0.000 CTR C3C C . 0.000 CTR C4C C . 0.000 CTR C5C C . 0.000 CTR C6C C . 0.000 CTR O1C O . 0.000 CTR O2C O . 0.000 CTR O3C O . 0.000 CTR O4C O . 0.000 CTR O5C O . 0.000 CTR O6C O . 0.000 CTR H1A H . 0.000 CTR H2A H . 0.000 CTR H3A H . 0.000 CTR H4A H . 0.000 CTR H5A H . 0.000 CTR H6A1 H . 0.000 CTR H6A2 H . 0.000 CTR AHO2 H . 0.000 CTR AHO3 H . 0.000 CTR AHO4 H . 0.000 CTR AHO6 H . 0.000 CTR H1B H . 0.000 CTR H2B H . 0.000 CTR H3B H . 0.000 CTR H4B H . 0.000 CTR H5B H . 0.000 CTR H6B1 H . 0.000 CTR H6B2 H . 0.000 CTR BHO2 H . 0.000 CTR BHO3 H . 0.000 CTR BHO6 H . 0.000 CTR H1C H . 0.000 CTR H2C H . 0.000 CTR H3C H . 0.000 CTR H4C H . 0.000 CTR H5C H . 0.000 CTR H6C1 H . 0.000 CTR H6C2 H . 0.000 CTR CHO1 H . 0.000 CTR CHO2 H . 0.000 CTR CHO3 H . 0.000 CTR CHO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CTR C1A C2A single CTR C1A O4B single CTR C1A O5A single CTR C1A H1A single CTR C2A C3A single CTR C2A O2A single CTR C2A H2A single CTR C3A C4A single CTR C3A O3A single CTR C3A H3A single CTR C4A C5A single CTR C4A O4A single CTR C4A H4A single CTR C5A C6A single CTR C5A O5A single CTR C5A H5A single CTR C6A O6A single CTR C6A H6A1 single CTR C6A H6A2 single CTR O2A AHO2 single CTR O3A AHO3 single CTR O4A AHO4 single CTR O6A AHO6 single CTR C1B C2B single CTR C1B O4C single CTR C1B O5B single CTR C1B H1B single CTR C2B C3B single CTR C2B O2B single CTR C2B H2B single CTR C3B C4B single CTR C3B O3B single CTR C3B H3B single CTR C4B C5B single CTR C4B O4B single CTR C4B H4B single CTR C5B C6B single CTR C5B O5B single CTR C5B H5B single CTR C6B O6B single CTR C6B H6B1 single CTR C6B H6B2 single CTR O2B BHO2 single CTR O3B BHO3 single CTR O6B BHO6 single CTR C1C C2C single CTR C1C O1C single CTR C1C O5C single CTR C1C H1C single CTR C2C C3C single CTR C2C O2C single CTR C2C H2C single CTR C3C C4C single CTR C3C O3C single CTR C3C H3C single CTR C4C C5C single CTR C4C O4C single CTR C4C H4C single CTR C5C C6C single CTR C5C O5C single CTR C5C H5C single CTR C6C O6C single CTR C6C H6C1 single CTR C6C H6C2 single CTR O1C CHO1 single CTR O2C CHO2 single CTR O3C CHO3 single CTR O6C CHO6 single # data_comp_CUA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CUA CU1 CU . 0.000 CUA CU2 CU . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CUA CU1 CU2 single # data_comp_CUC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CUC N N . 0.000 CUC CA C . 0.000 CUC C C . 0.000 CUC O O . 0.000 CUC C1 C . 0.000 CUC C2 C . 0.000 CUC C3 C . 0.000 CUC C4 C . 0.000 CUC C5 C . 0.000 CUC C6 C . 0.000 CUC H H . 0.000 CUC HN2 H . 0.000 CUC HA H . 0.000 CUC H7 H . 0.000 CUC H1 H . 0.000 CUC H21 H . 0.000 CUC H22 H . 0.000 CUC H31 H . 0.000 CUC H32 H . 0.000 CUC H41 H . 0.000 CUC H42 H . 0.000 CUC H51 H . 0.000 CUC H52 H . 0.000 CUC H61 H . 0.000 CUC H62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CUC N CA single CUC N H single CUC N HN2 single CUC CA C single CUC CA C1 single CUC CA HA single CUC C O double CUC C H7 single CUC C1 C2 single CUC C1 C6 single CUC C1 H1 single CUC C2 C3 single CUC C2 H21 single CUC C2 H22 single CUC C3 C4 single CUC C3 H31 single CUC C3 H32 single CUC C4 C5 single CUC C4 H41 single CUC C4 H42 single CUC C5 C6 single CUC C5 H51 single CUC C5 H52 single CUC C6 H61 single CUC C6 H62 single # data_comp_CUL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CUL CU CU . 0.000 CUL CL1 CL . 0.000 CUL CL2 CL . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CUL CU CL1 single CUL CU CL2 single # data_comp_CXF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CXF C1 C . 0.000 CXF C2 C . 0.000 CXF C3 C . 0.000 CXF C4 C . 0.000 CXF C5 C . 0.000 CXF C6 C . 0.000 CXF N8 N . 0.000 CXF C7 C . 0.000 CXF O9 O . 0.000 CXF H1 H . 0.000 CXF H21 H . 0.000 CXF H22 H . 0.000 CXF H31 H . 0.000 CXF H32 H . 0.000 CXF H41 H . 0.000 CXF H42 H . 0.000 CXF H51 H . 0.000 CXF H52 H . 0.000 CXF H61 H . 0.000 CXF H62 H . 0.000 CXF HN8 H . 0.000 CXF H7 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CXF C1 C2 single CXF C1 C6 single CXF C1 N8 single CXF C1 H1 single CXF C2 C3 single CXF C2 H21 single CXF C2 H22 single CXF C3 C4 single CXF C3 H31 single CXF C3 H32 single CXF C4 C5 single CXF C4 H41 single CXF C4 H42 single CXF C5 C6 single CXF C5 H51 single CXF C5 H52 single CXF C6 H61 single CXF C6 H62 single CXF N8 C7 single CXF N8 HN8 single CXF C7 O9 double CXF C7 H7 single # data_comp_CXL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CXL C1 C . 0.000 CXL C2 C . 0.000 CXL C3 C . 0.000 CXL C4 C . 0.000 CXL C5 C . 0.000 CXL C6 C . 0.000 CXL O O . 0.000 CXL H1 H . 0.000 CXL H21 H . 0.000 CXL H22 H . 0.000 CXL H31 H . 0.000 CXL H32 H . 0.000 CXL H41 H . 0.000 CXL H42 H . 0.000 CXL H51 H . 0.000 CXL H52 H . 0.000 CXL H61 H . 0.000 CXL H62 H . 0.000 CXL HO H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CXL C1 C6 single CXL C1 C2 single CXL C1 O single CXL C1 H1 single CXL C2 C3 single CXL C2 H21 single CXL C2 H22 single CXL C3 C4 single CXL C3 H31 single CXL C3 H32 single CXL C4 C5 single CXL C4 H41 single CXL C4 H42 single CXL C5 C6 single CXL C5 H51 single CXL C5 H52 single CXL C6 H61 single CXL C6 H62 single CXL O HO single # data_comp_CXP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CXP C1 C . 0.000 CXP C2 C . 0.000 CXP C3 C . 0.000 CXP C4 C . 0.000 CXP C5 C . 0.000 CXP C6 C . 0.000 CXP C7 C . 0.000 CXP C8 C . 0.000 CXP C9 C . 0.000 CXP O1 O . 0.000 CXP O2 O . 0.000 CXP H1 H . 0.000 CXP H21 H . 0.000 CXP H22 H . 0.000 CXP H31 H . 0.000 CXP H32 H . 0.000 CXP H41 H . 0.000 CXP H42 H . 0.000 CXP H51 H . 0.000 CXP H52 H . 0.000 CXP H61 H . 0.000 CXP H62 H . 0.000 CXP H71 H . 0.000 CXP H72 H . 0.000 CXP H81 H . 0.000 CXP H82 H . 0.000 CXP HO1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CXP C1 C2 single CXP C1 C6 single CXP C1 C7 single CXP C1 H1 single CXP C2 C3 single CXP C2 H21 single CXP C2 H22 single CXP C3 C4 single CXP C3 H31 single CXP C3 H32 single CXP C4 C5 single CXP C4 H41 single CXP C4 H42 single CXP C5 C6 single CXP C5 H51 single CXP C5 H52 single CXP C6 H61 single CXP C6 H62 single CXP C7 C8 single CXP C7 H71 single CXP C7 H72 single CXP C8 C9 single CXP C8 H81 single CXP C8 H82 single CXP C9 O1 single CXP C9 O2 double CXP O1 HO1 single # data_comp_CXS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CXS S S . 0.000 CXS O1 O . 0.000 CXS O2 O . 0.000 CXS O3 O . 0.000 CXS C1 C . 0.000 CXS C2 C . 0.000 CXS C3 C . 0.000 CXS N N . 0.000 CXS C4 C . 0.000 CXS C5 C . 0.000 CXS C6 C . 0.000 CXS C7 C . 0.000 CXS C8 C . 0.000 CXS C9 C . 0.000 CXS HO3 H . 0.000 CXS H11 H . 0.000 CXS H12 H . 0.000 CXS H21 H . 0.000 CXS H22 H . 0.000 CXS H31 H . 0.000 CXS H32 H . 0.000 CXS HN H . 0.000 CXS H4 H . 0.000 CXS H51 H . 0.000 CXS H52 H . 0.000 CXS H61 H . 0.000 CXS H62 H . 0.000 CXS H71 H . 0.000 CXS H72 H . 0.000 CXS H81 H . 0.000 CXS H82 H . 0.000 CXS H91 H . 0.000 CXS H92 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CXS S O1 double CXS S O2 double CXS S O3 single CXS S C1 single CXS O3 HO3 single CXS C1 C2 single CXS C1 H11 single CXS C1 H12 single CXS C2 C3 single CXS C2 H21 single CXS C2 H22 single CXS C3 N single CXS C3 H31 single CXS C3 H32 single CXS N C4 single CXS N HN single CXS C4 C5 single CXS C4 C9 single CXS C4 H4 single CXS C5 C6 single CXS C5 H51 single CXS C5 H52 single CXS C6 C7 single CXS C6 H61 single CXS C6 H62 single CXS C7 C8 single CXS C7 H71 single CXS C7 H72 single CXS C8 C9 single CXS C8 H81 single CXS C8 H82 single CXS C9 H91 single CXS C9 H92 single # data_comp_CYB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CYB CHA C . 0.000 CYB N_A N . 0.000 CYB C1A C . 0.000 CYB C2A C . 0.000 CYB C3A C . 0.000 CYB C4A C . 0.000 CYB CMA C . 0.000 CYB CAA C . 0.000 CYB CBA C . 0.000 CYB CGA C . 0.000 CYB O1A O . 0.000 CYB O2A O . 0.000 CYB CHB C . 0.000 CYB N_B N . 0.000 CYB C1B C . 0.000 CYB C2B C . 0.000 CYB C3B C . 0.000 CYB C4B C . 0.000 CYB CMB C . 0.000 CYB CAB C . 0.000 CYB CBB C . 0.000 CYB O_B O . 0.000 CYB N_C N . 0.000 CYB C1C C . 0.000 CYB C2C C . 0.000 CYB C3C C . 0.000 CYB C4C C . 0.000 CYB CMC C . 0.000 CYB CAC C . 0.000 CYB CBC C . 0.000 CYB O_C O . 0.000 CYB CHD C . 0.000 CYB N_D N . 0.000 CYB C1D C . 0.000 CYB C2D C . 0.000 CYB C3D C . 0.000 CYB C4D C . 0.000 CYB CMD C . 0.000 CYB CAD C . 0.000 CYB CBD C . 0.000 CYB CGD C . 0.000 CYB O1D O . 0.000 CYB O2D O . 0.000 CYB HHA H . 0.000 CYB HMA1 H . 0.000 CYB HMA2 H . 0.000 CYB HMA3 H . 0.000 CYB HAA1 H . 0.000 CYB HAA2 H . 0.000 CYB HBA1 H . 0.000 CYB HBA2 H . 0.000 CYB H2A H . 0.000 CYB HHB H . 0.000 CYB H_B H . 0.000 CYB HMB1 H . 0.000 CYB HMB2 H . 0.000 CYB HMB3 H . 0.000 CYB HAB1 H . 0.000 CYB HAB2 H . 0.000 CYB HBB1 H . 0.000 CYB HBB2 H . 0.000 CYB HBB3 H . 0.000 CYB H_C H . 0.000 CYB HMC1 H . 0.000 CYB HMC2 H . 0.000 CYB HMC3 H . 0.000 CYB HAC1 H . 0.000 CYB HAC2 H . 0.000 CYB HBC1 H . 0.000 CYB HBC2 H . 0.000 CYB HBC3 H . 0.000 CYB HHD H . 0.000 CYB H_D H . 0.000 CYB HMD1 H . 0.000 CYB HMD2 H . 0.000 CYB HMD3 H . 0.000 CYB HAD1 H . 0.000 CYB HAD2 H . 0.000 CYB HBD1 H . 0.000 CYB HBD2 H . 0.000 CYB H2D H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CYB CHA C1A double CYB CHA C4D single CYB CHA HHA single CYB N_A C1A single CYB N_A C4A double CYB C1A C2A single CYB C2A C3A double CYB C2A CAA single CYB C3A C4A single CYB C3A CMA single CYB C4A CHB single CYB CMA HMA1 single CYB CMA HMA2 single CYB CMA HMA3 single CYB CAA CBA single CYB CAA HAA1 single CYB CAA HAA2 single CYB CBA CGA single CYB CBA HBA1 single CYB CBA HBA2 single CYB CGA O1A double CYB CGA O2A single CYB O2A H2A single CYB CHB C1B double CYB CHB HHB single CYB N_B C1B single CYB N_B C4B single CYB N_B H_B single CYB C1B C2B single CYB C2B C3B double CYB C2B CMB single CYB C3B C4B single CYB C3B CAB single CYB C4B O_B double CYB CMB HMB1 single CYB CMB HMB2 single CYB CMB HMB3 single CYB CAB CBB single CYB CAB HAB1 single CYB CAB HAB2 single CYB CBB HBB1 single CYB CBB HBB2 single CYB CBB HBB3 single CYB N_C C1C single CYB N_C C4C single CYB N_C H_C single CYB C1C O_C double CYB C1C C2C single CYB C2C C3C double CYB C2C CMC single CYB C3C C4C single CYB C3C CAC single CYB C4C CHD double CYB CMC HMC1 single CYB CMC HMC2 single CYB CMC HMC3 single CYB CAC CBC single CYB CAC HAC1 single CYB CAC HAC2 single CYB CBC HBC1 single CYB CBC HBC2 single CYB CBC HBC3 single CYB CHD C1D single CYB CHD HHD single CYB N_D C1D single CYB N_D C4D single CYB N_D H_D single CYB C1D C2D double CYB C2D C3D single CYB C2D CMD single CYB C3D C4D double CYB C3D CAD single CYB CMD HMD1 single CYB CMD HMD2 single CYB CMD HMD3 single CYB CAD CBD single CYB CAD HAD1 single CYB CAD HAD2 single CYB CBD CGD single CYB CBD HBD1 single CYB CBD HBD2 single CYB CGD O1D double CYB CGD O2D single CYB O2D H2D single # data_comp_CYC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CYC CHA C . 0.000 CYC N_A N . 0.000 CYC C1A C . 0.000 CYC C2A C . 0.000 CYC C3A C . 0.000 CYC C4A C . 0.000 CYC CMA C . 0.000 CYC CAA C . 0.000 CYC CBA C . 0.000 CYC CGA C . 0.000 CYC O1A O . 0.000 CYC O2A O . 0.000 CYC CHB C . 0.000 CYC N_B N . 0.000 CYC C1B C . 0.000 CYC C2B C . 0.000 CYC C3B C . 0.000 CYC C4B C . 0.000 CYC CMB C . 0.000 CYC CAB C . 0.000 CYC CBB C . 0.000 CYC O_B O . 0.000 CYC N_C N . 0.000 CYC C1C C . 0.000 CYC C2C C . 0.000 CYC C3C C . 0.000 CYC C4C C . 0.000 CYC CMC C . 0.000 CYC CAC C . 0.000 CYC CBC C . 0.000 CYC O_C O . 0.000 CYC CHD C . 0.000 CYC N_D N . 0.000 CYC C1D C . 0.000 CYC C2D C . 0.000 CYC C3D C . 0.000 CYC C4D C . 0.000 CYC CMD C . 0.000 CYC CAD C . 0.000 CYC CBD C . 0.000 CYC CGD C . 0.000 CYC O1D O . 0.000 CYC O2D O . 0.000 CYC HHA H . 0.000 CYC HMA1 H . 0.000 CYC HMA2 H . 0.000 CYC HMA3 H . 0.000 CYC HAA1 H . 0.000 CYC HAA2 H . 0.000 CYC HBA1 H . 0.000 CYC HBA2 H . 0.000 CYC H2A H . 0.000 CYC HHB H . 0.000 CYC H_B H . 0.000 CYC HMB1 H . 0.000 CYC HMB2 H . 0.000 CYC HMB3 H . 0.000 CYC HAB1 H . 0.000 CYC HAB2 H . 0.000 CYC HBB1 H . 0.000 CYC HBB2 H . 0.000 CYC HBB3 H . 0.000 CYC H_C H . 0.000 CYC HMC1 H . 0.000 CYC HMC2 H . 0.000 CYC HMC3 H . 0.000 CYC HAC1 H . 0.000 CYC HAC2 H . 0.000 CYC HBC1 H . 0.000 CYC HBC2 H . 0.000 CYC HBC3 H . 0.000 CYC HHD H . 0.000 CYC H_D H . 0.000 CYC HMD1 H . 0.000 CYC HMD2 H . 0.000 CYC HMD3 H . 0.000 CYC HAD1 H . 0.000 CYC HAD2 H . 0.000 CYC HBD1 H . 0.000 CYC HBD2 H . 0.000 CYC H2D H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CYC CHA C1A double CYC CHA C4D single CYC CHA HHA single CYC N_A C1A single CYC N_A C4A double CYC C1A C2A single CYC C2A C3A double CYC C2A CAA single CYC C3A C4A single CYC C3A CMA single CYC C4A CHB single CYC CMA HMA1 single CYC CMA HMA2 single CYC CMA HMA3 single CYC CAA CBA single CYC CAA HAA1 single CYC CAA HAA2 single CYC CBA CGA single CYC CBA HBA1 single CYC CBA HBA2 single CYC CGA O1A double CYC CGA O2A single CYC O2A H2A single CYC CHB C1B double CYC CHB HHB single CYC N_B C1B single CYC N_B C4B single CYC N_B H_B single CYC C1B C2B single CYC C2B C3B double CYC C2B CMB single CYC C3B C4B single CYC C3B CAB single CYC C4B O_B double CYC CMB HMB1 single CYC CMB HMB2 single CYC CMB HMB3 single CYC CAB CBB single CYC CAB HAB1 single CYC CAB HAB2 single CYC CBB HBB1 single CYC CBB HBB2 single CYC CBB HBB3 single CYC N_C C1C single CYC N_C C4C single CYC N_C H_C single CYC C1C O_C double CYC C1C C2C single CYC C2C C3C double CYC C2C CMC single CYC C3C C4C single CYC C3C CAC single CYC C4C CHD double CYC CMC HMC1 single CYC CMC HMC2 single CYC CMC HMC3 single CYC CAC CBC single CYC CAC HAC1 single CYC CAC HAC2 single CYC CBC HBC1 single CYC CBC HBC2 single CYC CBC HBC3 single CYC CHD C1D single CYC CHD HHD single CYC N_D C1D single CYC N_D C4D single CYC N_D H_D single CYC C1D C2D double CYC C2D C3D single CYC C2D CMD single CYC C3D C4D double CYC C3D CAD single CYC CMD HMD1 single CYC CMD HMD2 single CYC CMD HMD3 single CYC CAD CBD single CYC CAD HAD1 single CYC CAD HAD2 single CYC CBD CGD single CYC CBD HBD1 single CYC CBD HBD2 single CYC CGD O1D double CYC CGD O2D single CYC O2D H2D single # data_comp_CYF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CYF C1 C . 0.000 CYF O1 O . 0.000 CYF C2 C . 0.000 CYF C3 C . 0.000 CYF O2 O . 0.000 CYF C4 C . 0.000 CYF C5 C . 0.000 CYF C6 C . 0.000 CYF O3 O . 0.000 CYF C7 C . 0.000 CYF C8 C . 0.000 CYF C9 C . 0.000 CYF C10 C . 0.000 CYF C11 C . 0.000 CYF C12 C . 0.000 CYF C13 C . 0.000 CYF C14 C . 0.000 CYF C15 C . 0.000 CYF C16 C . 0.000 CYF C17 C . 0.000 CYF C18 C . 0.000 CYF C19 C . 0.000 CYF C20 C . 0.000 CYF O4 O . 0.000 CYF O5 O . 0.000 CYF NL N . 0.000 CYF CL C . 0.000 CYF OL O . 0.000 CYF CAL C . 0.000 CYF SG S . 0.000 CYF CB C . 0.000 CYF CA C . 0.000 CYF N N . 0.000 CYF O O . 0.000 CYF C C . 0.000 CYF NT N . 0.000 CYF HO1 H . 0.000 CYF H2 H . 0.000 CYF H5 H . 0.000 CYF HO3 H . 0.000 CYF H7 H . 0.000 CYF H8 H . 0.000 CYF H10 H . 0.000 CYF H12 H . 0.000 CYF H13 H . 0.000 CYF H15 H . 0.000 CYF H16 H . 0.000 CYF H18 H . 0.000 CYF HO5 H . 0.000 CYF HNL H . 0.000 CYF HAL1 H . 0.000 CYF HAL2 H . 0.000 CYF HB1 H . 0.000 CYF HB2 H . 0.000 CYF HA H . 0.000 CYF HN1 H . 0.000 CYF HN2 H . 0.000 CYF HNT1 H . 0.000 CYF HNT2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CYF C1 O1 single CYF C1 C2 double CYF C1 C13 single CYF O1 HO1 single CYF C2 C3 single CYF C2 H2 single CYF C3 O2 single CYF C3 C11 double CYF O2 C4 single CYF C4 C5 double CYF C4 C9 single CYF C5 C6 single CYF C5 H5 single CYF C6 O3 single CYF C6 C7 double CYF O3 HO3 single CYF C7 C8 single CYF C7 H7 single CYF C8 C9 double CYF C8 H8 single CYF C9 C10 single CYF C10 C11 single CYF C10 C14 single CYF C10 H10 single CYF C11 C12 single CYF C12 C13 double CYF C12 H12 single CYF C13 H13 single CYF C14 C15 double CYF C14 C19 single CYF C15 C16 single CYF C15 H15 single CYF C16 C17 double CYF C16 H16 single CYF C17 C18 single CYF C17 NL single CYF C18 C19 double CYF C18 H18 single CYF C19 C20 single CYF C20 O4 double CYF C20 O5 single CYF O5 HO5 single CYF NL CL single CYF NL HNL single CYF CL CAL single CYF CL OL double CYF CAL SG single CYF CAL HAL1 single CYF CAL HAL2 single CYF SG CB single CYF CB CA single CYF CB HB1 single CYF CB HB2 single CYF CA C single CYF CA N single CYF CA HA single CYF N HN1 single CYF N HN2 single CYF O C double CYF C NT single CYF NT HNT1 single CYF NT HNT2 single # data_comp_CYG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CYG N N . 0.000 CYG CA C . 0.000 CYG C C . 0.000 CYG O O . 0.000 CYG CB C . 0.000 CYG SG S . 0.000 CYG N1 N . 0.000 CYG CA1 C . 0.000 CYG CB1 C . 0.000 CYG CG1 C . 0.000 CYG CD1 C . 0.000 CYG OE2 O . 0.000 CYG C1 C . 0.000 CYG O1 O . 0.000 CYG O2 O . 0.000 CYG OXT O . 0.000 CYG HN1 H . 0.000 CYG HN2 H . 0.000 CYG HA H . 0.000 CYG HB1 H . 0.000 CYG HB2 H . 0.000 CYG HN11 H . 0.000 CYG HN12 H . 0.000 CYG HA1 H . 0.000 CYG HB11 H . 0.000 CYG HB12 H . 0.000 CYG HG11 H . 0.000 CYG HG12 H . 0.000 CYG HO2 H . 0.000 CYG HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CYG N CA single CYG N HN1 single CYG N HN2 single CYG CA C single CYG CA CB single CYG CA HA single CYG C O double CYG C OXT single CYG CB SG single CYG CB HB1 single CYG CB HB2 single CYG SG CD1 single CYG N1 CA1 single CYG N1 HN11 single CYG N1 HN12 single CYG CA1 CB1 single CYG CA1 C1 single CYG CA1 HA1 single CYG CB1 CG1 single CYG CB1 HB11 single CYG CB1 HB12 single CYG CG1 CD1 single CYG CG1 HG11 single CYG CG1 HG12 single CYG CD1 OE2 double CYG C1 O1 double CYG C1 O2 single CYG O2 HO2 single CYG OXT HXT single # data_comp_CYH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CYH C1 C . 0.000 CYH O1 O . 0.000 CYH C2 C . 0.000 CYH C3 C . 0.000 CYH C4 C . 0.000 CYH C5 C . 0.000 CYH C6 C . 0.000 CYH H21 H . 0.000 CYH H22 H . 0.000 CYH H31 H . 0.000 CYH H32 H . 0.000 CYH H41 H . 0.000 CYH H42 H . 0.000 CYH H51 H . 0.000 CYH H52 H . 0.000 CYH H61 H . 0.000 CYH H62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CYH C1 O1 double CYH C1 C2 single CYH C1 C6 single CYH C2 C3 single CYH C2 H21 single CYH C2 H22 single CYH C3 C4 single CYH C3 H31 single CYH C3 H32 single CYH C4 C5 single CYH C4 H41 single CYH C4 H42 single CYH C5 C6 single CYH C5 H51 single CYH C5 H52 single CYH C6 H61 single CYH C6 H62 single # data_comp_CYL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CYL C1 C . 0.000 CYL C2 C . 0.000 CYL C3 C . 0.000 CYL C4 C . 0.000 CYL C5 C . 0.000 CYL C6 C . 0.000 CYL N1 N . 0.000 CYL O2 O . 0.000 CYL O3 O . 0.000 CYL C7 C . 0.000 CYL O6 O . 0.000 CYL H1 H . 0.000 CYL H2 H . 0.000 CYL H3 H . 0.000 CYL H41 H . 0.000 CYL H42 H . 0.000 CYL H5 H . 0.000 CYL H61 H . 0.000 CYL H62 H . 0.000 CYL HN11 H . 0.000 CYL HN12 H . 0.000 CYL HO2 H . 0.000 CYL HO3 H . 0.000 CYL H71 H . 0.000 CYL H72 H . 0.000 CYL HO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CYL C1 C2 single CYL C1 C7 single CYL C1 N1 single CYL C1 H1 single CYL C2 C3 single CYL C2 O2 single CYL C2 H2 single CYL C3 C4 single CYL C3 O3 single CYL C3 H3 single CYL C4 C5 single CYL C4 H41 single CYL C4 H42 single CYL C5 C6 single CYL C5 C7 single CYL C5 H5 single CYL C6 O6 single CYL C6 H61 single CYL C6 H62 single CYL N1 HN11 single CYL N1 HN12 single CYL O2 HO2 single CYL O3 HO3 single CYL C7 H71 single CYL C7 H72 single CYL O6 HO6 single # data_comp_CYM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CYM N N . 0.000 CYM CA C . 0.000 CYM CB C . 0.000 CYM SG S . 0.000 CYM CD C . 0.000 CYM C C . 0.000 CYM O O . 0.000 CYM OXT O . 0.000 CYM HN1 H . 0.000 CYM HN2 H . 0.000 CYM HA H . 0.000 CYM HB1 H . 0.000 CYM HB2 H . 0.000 CYM HD1 H . 0.000 CYM HD2 H . 0.000 CYM HD3 H . 0.000 CYM HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CYM N CA single CYM N HN1 single CYM N HN2 single CYM CA CB single CYM CA C single CYM CA HA single CYM CB SG single CYM CB HB1 single CYM CB HB2 single CYM SG CD single CYM CD HD1 single CYM CD HD2 single CYM CD HD3 single CYM C O double CYM C OXT single CYM OXT HXT single # data_comp_CYP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CYP N1 N . 0.000 CYP CA1 C . 0.000 CYP C1 C . 0.000 CYP O11 O . 0.000 CYP CB1 C . 0.000 CYP CG1 C . 0.000 CYP CD1 C . 0.000 CYP OE1 O . 0.000 CYP O12 O . 0.000 CYP N2 N . 0.000 CYP CA2 C . 0.000 CYP C2 C . 0.000 CYP O2 O . 0.000 CYP CB2 C . 0.000 CYP SG2 S . 0.000 CYP CA4 C . 0.000 CYP CB4 C . 0.000 CYP CG4 C . 0.000 CYP CD4 C . 0.000 CYP CE4 C . 0.000 CYP CZ4 C . 0.000 CYP CH4 C . 0.000 CYP CH5 C . 0.000 CYP CZ5 C . 0.000 CYP CE5 C . 0.000 CYP CD5 C . 0.000 CYP CG5 C . 0.000 CYP CB5 C . 0.000 CYP CA5 C . 0.000 CYP O5 O . 0.000 CYP N3 N . 0.000 CYP CA3 C . 0.000 CYP C3 C . 0.000 CYP O31 O . 0.000 CYP O32 O . 0.000 CYP HN11 H . 0.000 CYP HN12 H . 0.000 CYP HA1 H . 0.000 CYP HB11 H . 0.000 CYP HB12 H . 0.000 CYP HG11 H . 0.000 CYP HG12 H . 0.000 CYP HN2 H . 0.000 CYP HO2 H . 0.000 CYP HA2 H . 0.000 CYP HB21 H . 0.000 CYP HB22 H . 0.000 CYP HG4 H . 0.000 CYP HD4 H . 0.000 CYP HE4 H . 0.000 CYP HZ4 H . 0.000 CYP HZ5 H . 0.000 CYP HE5 H . 0.000 CYP HD5 H . 0.000 CYP HG5 H . 0.000 CYP HO5 H . 0.000 CYP HN3 H . 0.000 CYP HA31 H . 0.000 CYP HA32 H . 0.000 CYP HA4 H . 0.000 CYP HA5 H . 0.000 CYP HO3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CYP N1 CA1 single CYP N1 HN11 single CYP N1 HN12 single CYP CA1 C1 single CYP CA1 CB1 single CYP CA1 HA1 single CYP C1 O11 double CYP C1 O12 single CYP CB1 CG1 single CYP CB1 HB11 single CYP CB1 HB12 single CYP CG1 CD1 single CYP CG1 HG11 single CYP CG1 HG12 single CYP CD1 OE1 double CYP CD1 N2 single CYP O12 HO2 single CYP N2 CA2 single CYP N2 HN2 single CYP CA2 C2 single CYP CA2 CB2 single CYP CA2 HA2 single CYP C2 O2 double CYP C2 N3 single CYP CB2 SG2 single CYP CB2 HB21 single CYP CB2 HB22 single CYP SG2 CA4 single CYP CA4 CB4 single CYP CA4 CA5 single CYP CA4 HA4 single CYP CB4 CG4 double CYP CB4 CH4 single CYP CG4 CD4 single CYP CG4 HG4 single CYP CD4 CE4 double CYP CD4 HD4 single CYP CE4 CZ4 single CYP CE4 HE4 single CYP CZ4 CH4 double CYP CZ4 HZ4 single CYP CH4 CH5 single CYP CH5 CZ5 double CYP CH5 CB5 single CYP CZ5 CE5 single CYP CZ5 HZ5 single CYP CE5 CD5 double CYP CE5 HE5 single CYP CD5 CG5 single CYP CD5 HD5 single CYP CG5 CB5 double CYP CG5 HG5 single CYP CB5 CA5 single CYP CA5 HA5 single CYP CA5 O5 single CYP O5 HO5 single CYP N3 CA3 single CYP N3 HN3 single CYP CA3 C3 single CYP CA3 HA31 single CYP CA3 HA32 single CYP C3 O31 double CYP C3 O32 single CYP O32 HO3 single # data_comp_CYY # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CYY C1 C . 0.000 CYY C2 C . 0.000 CYY C3 C . 0.000 CYY C4 C . 0.000 CYY C5 C . 0.000 CYY C6 C . 0.000 CYY N1 N . 0.000 CYY N3 N . 0.000 CYY O4 O . 0.000 CYY O5 O . 0.000 CYY O6 O . 0.000 CYY H1 H . 0.000 CYY H21 H . 0.000 CYY H22 H . 0.000 CYY H3 H . 0.000 CYY H4 H . 0.000 CYY H5 H . 0.000 CYY H6 H . 0.000 CYY HN11 H . 0.000 CYY HN12 H . 0.000 CYY HN31 H . 0.000 CYY HN32 H . 0.000 CYY HO4 H . 0.000 CYY HO5 H . 0.000 CYY HO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type CYY C1 C2 single CYY C1 C6 single CYY C1 N1 single CYY C1 H1 single CYY C2 C3 single CYY C2 H21 single CYY C2 H22 single CYY C3 C4 single CYY C3 N3 single CYY C3 H3 single CYY C4 C5 single CYY C4 O4 single CYY C4 H4 single CYY C5 C6 single CYY C5 O5 single CYY C5 H5 single CYY C6 O6 single CYY C6 H6 single CYY N1 HN11 single CYY N1 HN12 single CYY N3 HN31 single CYY N3 HN32 single CYY O4 HO4 single CYY O5 HO5 single CYY O6 HO6 single # data_comp_D12 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge D12 C1 C . 0.000 D12 C2 C . 0.000 D12 C3 C . 0.000 D12 C4 C . 0.000 D12 C5 C . 0.000 D12 C6 C . 0.000 D12 C7 C . 0.000 D12 C8 C . 0.000 D12 C9 C . 0.000 D12 C10 C . 0.000 D12 C11 C . 0.000 D12 C12 C . 0.000 D12 H11 H . 0.000 D12 H12 H . 0.000 D12 H13 H . 0.000 D12 H21 H . 0.000 D12 H22 H . 0.000 D12 H31 H . 0.000 D12 H32 H . 0.000 D12 H41 H . 0.000 D12 H42 H . 0.000 D12 H51 H . 0.000 D12 H52 H . 0.000 D12 H61 H . 0.000 D12 H62 H . 0.000 D12 H71 H . 0.000 D12 H72 H . 0.000 D12 H81 H . 0.000 D12 H82 H . 0.000 D12 H91 H . 0.000 D12 H92 H . 0.000 D12 H101 H . 0.000 D12 H102 H . 0.000 D12 H111 H . 0.000 D12 H112 H . 0.000 D12 H121 H . 0.000 D12 H122 H . 0.000 D12 H123 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type D12 C1 C2 single D12 C1 H11 single D12 C1 H12 single D12 C1 H13 single D12 C2 C3 single D12 C2 H21 single D12 C2 H22 single D12 C3 C4 single D12 C3 H31 single D12 C3 H32 single D12 C4 C5 single D12 C4 H41 single D12 C4 H42 single D12 C5 C6 single D12 C5 H51 single D12 C5 H52 single D12 C6 C7 single D12 C6 H61 single D12 C6 H62 single D12 C7 C8 single D12 C7 H71 single D12 C7 H72 single D12 C8 C9 single D12 C8 H81 single D12 C8 H82 single D12 C9 C10 single D12 C9 H91 single D12 C9 H92 single D12 C10 C11 single D12 C10 H101 single D12 C10 H102 single D12 C11 C12 single D12 C11 H111 single D12 C11 H112 single D12 C12 H121 single D12 C12 H122 single D12 C12 H123 single # data_comp_D13 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge D13 C1 C . 0.000 D13 N2 N . 0.000 D13 C3 C . 0.000 D13 C4 C . 0.000 D13 N5 N . 0.000 D13 C6 C . 0.000 D13 C7 C . 0.000 D13 C8 C . 0.000 D13 N9 N . 0.000 D13 C10 C . 0.000 D13 C11 C . 0.000 D13 C12 C . 0.000 D13 C13 C . 0.000 D13 C14 C . 0.000 D13 I14 I . 0.000 D13 C15 C . 0.000 D13 C16 C . 0.000 D13 C17 C . 0.000 D13 C18 C . 0.000 D13 C19 C . 0.000 D13 C20 C . 0.000 D13 C21 C . 0.000 D13 C22 C . 0.000 D13 C23 C . 0.000 D13 S24 S . 0.000 D13 O24 O . 0.000 D13 C25 C . 0.000 D13 HN5 H . 0.000 D13 H7 H . 0.000 D13 H8 H . 0.000 D13 H10 H . 0.000 D13 H11 H . 0.000 D13 H13 H . 0.000 D13 H15 H . 0.000 D13 H16 H . 0.000 D13 H17 H . 0.000 D13 H19 H . 0.000 D13 H20 H . 0.000 D13 H22 H . 0.000 D13 H23 H . 0.000 D13 H251 H . 0.000 D13 H252 H . 0.000 D13 H253 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type D13 C1 N2 double D13 C1 N5 single D13 C1 C18 single D13 N2 C3 single D13 C3 C4 double D13 C3 C6 single D13 C4 N5 single D13 C4 C12 single D13 N5 HN5 single D13 C6 C7 double D13 C6 C11 single D13 C7 C8 single D13 C7 H7 single D13 C8 N9 double D13 C8 H8 single D13 N9 C10 single D13 C10 C11 double D13 C10 H10 single D13 C11 H11 single D13 C12 C13 double D13 C12 C17 single D13 C13 C14 single D13 C13 H13 single D13 C14 C15 double D13 C14 I14 single D13 C15 C16 single D13 C15 H15 single D13 C16 C17 double D13 C16 H16 single D13 C17 H17 single D13 C18 C19 double D13 C18 C23 single D13 C19 C20 single D13 C19 H19 single D13 C20 C21 double D13 C20 H20 single D13 C21 C22 single D13 C21 S24 single D13 C22 C23 double D13 C22 H22 single D13 C23 H23 single D13 S24 O24 double D13 S24 C25 single D13 C25 H251 single D13 C25 H252 single D13 C25 H253 single # data_comp_D16 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge D16 N1 N . 0.000 D16 C2 C . 0.000 D16 CM2 C . 0.000 D16 N3 N . 0.000 D16 C4 C . 0.000 D16 O4 O . 0.000 D16 C4A C . 0.000 D16 C5 C . 0.000 D16 C6 C . 0.000 D16 C7 C . 0.000 D16 C8 C . 0.000 D16 C8A C . 0.000 D16 C9 C . 0.000 D16 N10 N . 0.000 D16 C11 C . 0.000 D16 S13 S . 0.000 D16 C14 C . 0.000 D16 C15 C . 0.000 D16 C16 C . 0.000 D16 C C . 0.000 D16 O O . 0.000 D16 N N . 0.000 D16 CA C . 0.000 D16 CB C . 0.000 D16 CG C . 0.000 D16 CD C . 0.000 D16 OE1 O . 0.000 D16 OE2 O . 0.000 D16 CT C . 0.000 D16 O1 O . 0.000 D16 O2 O . 0.000 D16 CP1 C . 0.000 D16 HN1 H . 0.000 D16 HM21 H . 0.000 D16 HM22 H . 0.000 D16 HM23 H . 0.000 D16 H5 H . 0.000 D16 H7 H . 0.000 D16 H8 H . 0.000 D16 H91 H . 0.000 D16 H92 H . 0.000 D16 H15 H . 0.000 D16 H16 H . 0.000 D16 HN H . 0.000 D16 HA H . 0.000 D16 HB1 H . 0.000 D16 HB2 H . 0.000 D16 HG1 H . 0.000 D16 HG2 H . 0.000 D16 HOE2 H . 0.000 D16 HO2 H . 0.000 D16 HP11 H . 0.000 D16 HP12 H . 0.000 D16 HP13 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type D16 N1 C2 single D16 N1 C8A single D16 N1 HN1 single D16 C2 CM2 single D16 C2 N3 double D16 CM2 HM21 single D16 CM2 HM22 single D16 CM2 HM23 single D16 N3 C4 single D16 C4 O4 double D16 C4 C4A single D16 C4A C5 double D16 C4A C8A single D16 C5 C6 single D16 C5 H5 single D16 C6 C7 double D16 C6 C9 single D16 C7 C8 single D16 C7 H7 single D16 C8 C8A double D16 C8 H8 single D16 C9 N10 single D16 C9 H91 single D16 C9 H92 single D16 N10 C14 single D16 N10 CP1 single D16 C11 S13 single D16 C11 C16 double D16 C11 C single D16 S13 C14 single D16 C14 C15 double D16 C15 C16 single D16 C15 H15 single D16 C16 H16 single D16 C O double D16 C N single D16 N CA single D16 N HN single D16 CA CB single D16 CA CT single D16 CA HA single D16 CB CG single D16 CB HB1 single D16 CB HB2 single D16 CG CD single D16 CG HG1 single D16 CG HG2 single D16 CD OE1 double D16 CD OE2 single D16 OE2 HOE2 single D16 CT O1 double D16 CT O2 single D16 O2 HO2 single D16 CP1 HP11 single D16 CP1 HP12 single D16 CP1 HP13 single # data_comp_D18 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge D18 C10 C . 0.000 D18 C9 C . 0.000 D18 C8 C . 0.000 D18 N2 N . 0.000 D18 C7 C . 0.000 D18 N1 N . 0.000 D18 C1 C . 0.000 D18 C2 C . 0.000 D18 C3 C . 0.000 D18 C4 C . 0.000 D18 C5 C . 0.000 D18 C6 C . 0.000 D18 CA C . 0.000 D18 CB C . 0.000 D18 'CB'' C . 0.000 D18 'CA'' C . 0.000 D18 O1 O . 0.000 D18 'C1'' C . 0.000 D18 'C2'' C . 0.000 D18 'C3'' C . 0.000 D18 'C4'' C . 0.000 D18 'C5'' C . 0.000 D18 'C6'' C . 0.000 D18 'C7'' C . 0.000 D18 'N1'' N . 0.000 D18 'N2'' N . 0.000 D18 'C8'' C . 0.000 D18 'C9'' C . 0.000 D18 'C10'' C . 0.000 D18 H101 H . 0.000 D18 H102 H . 0.000 D18 H103 H . 0.000 D18 H91 H . 0.000 D18 H92 H . 0.000 D18 H93 H . 0.000 D18 H8 H . 0.000 D18 HN2 H . 0.000 D18 H7 H . 0.000 D18 HN11 H . 0.000 D18 HN12 H . 0.000 D18 H2 H . 0.000 D18 H3 H . 0.000 D18 H5 H . 0.000 D18 H6 H . 0.000 D18 HB H . 0.000 D18 'HB'' H . 0.000 D18 'H2'' H . 0.000 D18 'H3'' H . 0.000 D18 'H5'' H . 0.000 D18 'H6'' H . 0.000 D18 'H7'' H . 0.000 D18 'HN'1' H . 0.000 D18 'HN'2' H . 0.000 D18 'HN2'' H . 0.000 D18 'H8'' H . 0.000 D18 'H9'1' H . 0.000 D18 'H9'2' H . 0.000 D18 'H9'3' H . 0.000 D18 'H1'1' H . 0.000 D18 'H1'2' H . 0.000 D18 'H1'3' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type D18 C10 C8 single D18 C10 H101 single D18 C10 H102 single D18 C10 H103 single D18 C9 C8 single D18 C9 H91 single D18 C9 H92 single D18 C9 H93 single D18 C8 N2 single D18 C8 H8 single D18 N2 C7 single D18 N2 HN2 single D18 C7 N1 single D18 C7 C4 single D18 C7 H7 single D18 N1 HN11 single D18 N1 HN12 single D18 C1 C6 double D18 C1 C2 single D18 C1 CA single D18 C2 C3 double D18 C2 H2 single D18 C3 C4 single D18 C3 H3 single D18 C4 C5 double D18 C5 C6 single D18 C5 H5 single D18 C6 H6 single D18 CA CB double D18 CA O1 single D18 CB 'CB'' single D18 CB HB single D18 'CB'' 'CA'' double D18 'CB'' 'HB'' single D18 'CA'' 'C1'' single D18 'CA'' O1 single D18 'C1'' 'C6'' double D18 'C1'' 'C2'' single D18 'C2'' 'C3'' double D18 'C2'' 'H2'' single D18 'C3'' 'C4'' single D18 'C3'' 'H3'' single D18 'C4'' 'C7'' single D18 'C4'' 'C5'' double D18 'C5'' 'C6'' single D18 'C5'' 'H5'' single D18 'C6'' 'H6'' single D18 'C7'' 'N1'' single D18 'C7'' 'N2'' single D18 'C7'' 'H7'' single D18 'N1'' 'HN'1' single D18 'N1'' 'HN'2' single D18 'N2'' 'C8'' single D18 'N2'' 'HN2'' single D18 'C8'' 'C10'' single D18 'C8'' 'C9'' single D18 'C8'' 'H8'' single D18 'C9'' 'H9'1' single D18 'C9'' 'H9'2' single D18 'C9'' 'H9'3' single D18 'C10'' 'H1'1' single D18 'C10'' 'H1'2' single D18 'C10'' 'H1'3' single # data_comp_D19 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge D19 C10 C . 0.000 D19 C9 C . 0.000 D19 C8 C . 0.000 D19 N2 N . 0.000 D19 C7 C . 0.000 D19 N1 N . 0.000 D19 C1 C . 0.000 D19 C2 C . 0.000 D19 C3 C . 0.000 D19 C4 C . 0.000 D19 C5 C . 0.000 D19 C6 C . 0.000 D19 CA C . 0.000 D19 CB C . 0.000 D19 'CB'' C . 0.000 D19 'CA'' C . 0.000 D19 O1 O . 0.000 D19 'C1'' C . 0.000 D19 'C2'' C . 0.000 D19 'C3'' C . 0.000 D19 'C4'' C . 0.000 D19 'C5'' C . 0.000 D19 'C6'' C . 0.000 D19 'C7'' C . 0.000 D19 'N1'' N . 0.000 D19 'N2'' N . 0.000 D19 'C8'' C . 0.000 D19 'C9'' C . 0.000 D19 'C10'' C . 0.000 D19 H101 H . 0.000 D19 H102 H . 0.000 D19 H91 H . 0.000 D19 H92 H . 0.000 D19 H8 H . 0.000 D19 HN2 H . 0.000 D19 H7 H . 0.000 D19 HN11 H . 0.000 D19 HN12 H . 0.000 D19 H2 H . 0.000 D19 H3 H . 0.000 D19 H5 H . 0.000 D19 H6 H . 0.000 D19 HB H . 0.000 D19 'HB'' H . 0.000 D19 'H2'' H . 0.000 D19 'H3'' H . 0.000 D19 'H5'' H . 0.000 D19 'H6'' H . 0.000 D19 'H7'' H . 0.000 D19 'HN'1' H . 0.000 D19 'HN'2' H . 0.000 D19 'HN2'' H . 0.000 D19 'H8'' H . 0.000 D19 'H9'1' H . 0.000 D19 'H9'2' H . 0.000 D19 'H1'1' H . 0.000 D19 'H1'2' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type D19 C10 C8 single D19 C10 C9 single D19 C10 H101 single D19 C10 H102 single D19 C9 C8 single D19 C9 H91 single D19 C9 H92 single D19 C8 N2 single D19 C8 H8 single D19 N2 C7 single D19 N2 HN2 single D19 C7 N1 single D19 C7 C4 single D19 C7 H7 single D19 N1 HN11 single D19 N1 HN12 single D19 C1 C6 double D19 C1 C2 single D19 C1 CA single D19 C2 C3 double D19 C2 H2 single D19 C3 C4 single D19 C3 H3 single D19 C4 C5 double D19 C5 C6 single D19 C5 H5 single D19 C6 H6 single D19 CA CB double D19 CA O1 single D19 CB 'CB'' single D19 CB HB single D19 'CB'' 'CA'' double D19 'CB'' 'HB'' single D19 'CA'' 'C1'' single D19 'CA'' O1 single D19 'C1'' 'C6'' double D19 'C1'' 'C2'' single D19 'C2'' 'C3'' double D19 'C2'' 'H2'' single D19 'C3'' 'C4'' single D19 'C3'' 'H3'' single D19 'C4'' 'C7'' single D19 'C4'' 'C5'' double D19 'C5'' 'C6'' single D19 'C5'' 'H5'' single D19 'C6'' 'H6'' single D19 'C7'' 'N1'' single D19 'C7'' 'N2'' single D19 'C7'' 'H7'' single D19 'N1'' 'HN'1' single D19 'N1'' 'HN'2' single D19 'N2'' 'C8'' single D19 'N2'' 'HN2'' single D19 'C8'' 'C10'' single D19 'C8'' 'C9'' single D19 'C8'' 'H8'' single D19 'C9'' 'C10'' single D19 'C9'' 'H9'1' single D19 'C9'' 'H9'2' single D19 'C10'' 'H1'1' single D19 'C10'' 'H1'2' single # data_comp_D1P # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge D1P O3P O . 0.000 D1P P P . 0.000 D1P O1P O . 0.000 D1P O2P O . 0.000 D1P O5* O . 0.000 D1P C5* C . 0.000 D1P C4* C . 0.000 D1P O4* O . 0.000 D1P C3* C . 0.000 D1P O3* O . 0.000 D1P C2* C . 0.000 D1P C1* C . 0.000 D1P O1* O . 0.000 D1P HOP3 H . 0.000 D1P HOP2 H . 0.000 D1P H5*1 H . 0.000 D1P H5*2 H . 0.000 D1P H4* H . 0.000 D1P H3* H . 0.000 D1P HO*3 H . 0.000 D1P H2*1 H . 0.000 D1P H2*2 H . 0.000 D1P H1* H . 0.000 D1P HO1* H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type D1P O3P P single D1P O3P HOP3 single D1P P O1P double D1P P O2P single D1P P O5* single D1P O2P HOP2 single D1P O5* C5* single D1P C5* C4* single D1P C5* H5*1 single D1P C5* H5*2 single D1P C4* O4* single D1P C4* C3* single D1P C4* H4* single D1P O4* C1* single D1P C3* C2* single D1P C3* O3* single D1P C3* H3* single D1P O3* HO*3 single D1P C2* C1* single D1P C2* H2*1 single D1P C2* H2*2 single D1P C1* O1* single D1P C1* H1* single D1P O1* HO1* single # data_comp_D24 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge D24 C7 C . 0.000 D24 N2 N . 0.000 D24 N1 N . 0.000 D24 C8 C . 0.000 D24 C9 C . 0.000 D24 C10 C . 0.000 D24 C11 C . 0.000 D24 C12 C . 0.000 D24 C1 C . 0.000 D24 C2 C . 0.000 D24 C3 C . 0.000 D24 C4 C . 0.000 D24 C5 C . 0.000 D24 C6 C . 0.000 D24 CA C . 0.000 D24 O1 O . 0.000 D24 CB C . 0.000 D24 'CB'' C . 0.000 D24 'CA'' C . 0.000 D24 'C1'' C . 0.000 D24 'C2'' C . 0.000 D24 'C3'' C . 0.000 D24 'C4'' C . 0.000 D24 'C5'' C . 0.000 D24 'C6'' C . 0.000 D24 'C7'' C . 0.000 D24 'N2'' N . 0.000 D24 'N1'' N . 0.000 D24 'C8'' C . 0.000 D24 'C9'' C . 0.000 D24 'C10'' C . 0.000 D24 'C11'' C . 0.000 D24 'C12'' C . 0.000 D24 HB H . 0.000 D24 'HB'' H . 0.000 D24 H2 H . 0.000 D24 'H2'' H . 0.000 D24 H3 H . 0.000 D24 'H3'' H . 0.000 D24 H5 H . 0.000 D24 'H5'' H . 0.000 D24 H6 H . 0.000 D24 'H6'' H . 0.000 D24 H7 H . 0.000 D24 'H7'' H . 0.000 D24 H8 H . 0.000 D24 'H8'' H . 0.000 D24 H9 H . 0.000 D24 'H9'' H . 0.000 D24 H10 H . 0.000 D24 'H10'' H . 0.000 D24 H11 H . 0.000 D24 'H11'' H . 0.000 D24 H12 H . 0.000 D24 'H12'' H . 0.000 D24 HN2 H . 0.000 D24 'HN2'' H . 0.000 D24 H_11 H . 0.000 D24 H_12 H . 0.000 D24 'H1'1' H . 0.000 D24 'H1'2' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type D24 C7 N2 single D24 C7 N1 single D24 C7 C4 single D24 C7 H7 single D24 N2 C8 single D24 N2 HN2 single D24 N1 H11 single D24 N1 H12 single D24 C8 C9 single D24 C8 C12 single D24 C8 H8 single D24 C9 C10 double D24 C9 H9 single D24 C10 C11 single D24 C10 H10 single D24 C11 C12 double D24 C11 H_11 single D24 C12 H_12 single D24 C1 C2 double D24 C1 C6 single D24 C1 CA single D24 C2 C3 single D24 C2 H2 single D24 C3 C4 double D24 C3 H3 single D24 C4 C5 single D24 C5 C6 double D24 C5 H5 single D24 C6 H6 single D24 CA O1 single D24 CA CB double D24 O1 'CA'' single D24 CB 'CB'' single D24 CB HB single D24 'CB'' 'CA'' double D24 'CB'' 'HB'' single D24 'CA'' 'C1'' single D24 'C1'' 'C2'' double D24 'C1'' 'C6'' single D24 'C2'' 'C3'' single D24 'C2'' 'H2'' single D24 'C3'' 'C4'' double D24 'C3'' 'H3'' single D24 'C4'' 'C5'' single D24 'C4'' 'C7'' single D24 'C5'' 'C6'' double D24 'C5'' 'H5'' single D24 'C6'' 'H6'' single D24 'C7'' 'N2'' single D24 'C7'' 'N1'' single D24 'C7'' 'H7'' single D24 'N2'' 'C8'' single D24 'N2'' 'HN2'' single D24 'N1'' 'H1'1' single D24 'N1'' 'H1'2' single D24 'C8'' 'C9'' single D24 'C8'' 'C12'' single D24 'C8'' 'H8'' single D24 'C9'' 'C10'' double D24 'C9'' 'H9'' single D24 'C10'' 'C11'' single D24 'C10'' 'H10'' single D24 'C11'' 'C12'' double D24 'C11'' 'H11'' single D24 'C12'' 'H12'' single # data_comp_D3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge D3 P P . 0.000 D3 O1P O . 0.000 D3 O2P O . 0.000 D3 O3P O . 0.000 D3 O5* O . 0.000 D3 C5* C . 0.000 D3 C4* C . 0.000 D3 O4* O . 0.000 D3 C3* C . 0.000 D3 O3* O . 0.000 D3 C2* C . 0.000 D3 C1* C . 0.000 D3 N1A N . 0.000 D3 C2A C . 0.000 D3 N3A N . 0.000 D3 C4A C . 0.000 D3 C5A C . 0.000 D3 C1B C . 0.000 D3 C2B C . 0.000 D3 C3B C . 0.000 D3 C4B C . 0.000 D3 C5B C . 0.000 D3 C6B C . 0.000 D3 N N . 0.000 D3 C C . 0.000 D3 O O . 0.000 D3 C1C C . 0.000 D3 C2C C . 0.000 D3 C3C C . 0.000 D3 C4C C . 0.000 D3 C5C C . 0.000 D3 C6C C . 0.000 D3 HOP2 H . 0.000 D3 HOP3 H . 0.000 D3 H5*1 H . 0.000 D3 H5*2 H . 0.000 D3 H4* H . 0.000 D3 H3* H . 0.000 D3 HO3* H . 0.000 D3 H2*1 H . 0.000 D3 H2*2 H . 0.000 D3 H1* H . 0.000 D3 H2A H . 0.000 D3 H5A H . 0.000 D3 H2B H . 0.000 D3 H4B H . 0.000 D3 H5B H . 0.000 D3 H6B H . 0.000 D3 HN H . 0.000 D3 H2C H . 0.000 D3 H3C H . 0.000 D3 H4C H . 0.000 D3 H5C H . 0.000 D3 H6C H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type D3 P O1P double D3 P O2P single D3 P O3P single D3 P O5* single D3 O2P HOP2 single D3 O3P HOP3 single D3 O5* C5* single D3 C5* C4* single D3 C5* H5*1 single D3 C5* H5*2 single D3 C4* C3* single D3 C4* O4* single D3 C4* H4* single D3 O4* C1* single D3 C3* C2* single D3 C3* O3* single D3 C3* H3* single D3 O3* HO3* single D3 C2* C1* single D3 C2* H2*1 single D3 C2* H2*2 single D3 C1* N1A single D3 C1* H1* single D3 N1A C2A single D3 N1A C5A single D3 C2A N3A double D3 C2A H2A single D3 N3A C4A single D3 C4A C5A double D3 C4A C1B single D3 C5A H5A single D3 C1B C2B double D3 C1B C6B single D3 C2B C3B single D3 C2B H2B single D3 C3B C4B double D3 C3B N single D3 C4B C5B single D3 C4B H4B single D3 C5B C6B double D3 C5B H5B single D3 C6B H6B single D3 N C single D3 N HN single D3 C O double D3 C C1C single D3 C1C C2C double D3 C1C C6C single D3 C2C C3C single D3 C2C H2C single D3 C3C C4C double D3 C3C H3C single D3 C4C C5C single D3 C4C H4C single D3 C5C C6C double D3 C5C H5C single D3 C6C H6C single # data_comp_D6G # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge D6G C1 C . 0.000 D6G C2 C . 0.000 D6G C3 C . 0.000 D6G C4 C . 0.000 D6G C5 C . 0.000 D6G C6 C . 0.000 D6G O1 O . 0.000 D6G O3 O . 0.000 D6G O4 O . 0.000 D6G O5 O . 0.000 D6G O6 O . 0.000 D6G P P . 0.000 D6G O1P O . 0.000 D6G O2P O . 0.000 D6G O3P O . 0.000 D6G H1 H . 0.000 D6G H21 H . 0.000 D6G H22 H . 0.000 D6G H3 H . 0.000 D6G H4 H . 0.000 D6G H5 H . 0.000 D6G H61 H . 0.000 D6G H62 H . 0.000 D6G HO1 H . 0.000 D6G HO3 H . 0.000 D6G HO4 H . 0.000 D6G HOP2 H . 0.000 D6G HOP3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type D6G C1 C2 single D6G C1 O1 single D6G C1 O5 single D6G C1 H1 single D6G C2 C3 single D6G C2 H21 single D6G C2 H22 single D6G C3 C4 single D6G C3 O3 single D6G C3 H3 single D6G C4 C5 single D6G C4 O4 single D6G C4 H4 single D6G C5 C6 single D6G C5 O5 single D6G C5 H5 single D6G C6 O6 single D6G C6 H61 single D6G C6 H62 single D6G O1 HO1 single D6G O3 HO3 single D6G O4 HO4 single D6G O6 P single D6G P O1P double D6G P O2P single D6G P O3P single D6G O2P HOP2 single D6G O3P HOP3 single # data_comp_DA3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DA3 N1 N . 0.000 DA3 C2 C . 0.000 DA3 C1 C . 0.000 DA3 O1 O . 0.000 DA3 O2 O . 0.000 DA3 O3 O . 0.000 DA3 O4 O . 0.000 DA3 N2 N . 0.000 DA3 C3 C . 0.000 DA3 C4 C . 0.000 DA3 C5 C . 0.000 DA3 C6 C . 0.000 DA3 C7 C . 0.000 DA3 O5 O . 0.000 DA3 HN11 H . 0.000 DA3 HN12 H . 0.000 DA3 H2 H . 0.000 DA3 HO2 H . 0.000 DA3 H31 H . 0.000 DA3 H32 H . 0.000 DA3 H4 H . 0.000 DA3 H51 H . 0.000 DA3 H52 H . 0.000 DA3 HO5 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DA3 N1 C2 single DA3 N1 HN11 single DA3 N1 HN12 single DA3 C2 C1 single DA3 C2 C3 single DA3 C2 H2 single DA3 C1 O1 double DA3 C1 O2 single DA3 O2 HO2 single DA3 O3 N2 single DA3 O3 C4 single DA3 O4 C7 double DA3 N2 C6 double DA3 C3 C4 single DA3 C3 H31 single DA3 C3 H32 single DA3 C4 C5 single DA3 C4 H4 single DA3 C5 C6 single DA3 C5 H51 single DA3 C5 H52 single DA3 C6 C7 single DA3 C7 O5 single DA3 O5 HO5 single # data_comp_DA6 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DA6 C1 C . 0.000 DA6 C2 C . 0.000 DA6 C3 C . 0.000 DA6 C4 C . 0.000 DA6 C5 C . 0.000 DA6 C6 C . 0.000 DA6 C7 C . 0.000 DA6 C8 C . 0.000 DA6 C9 C . 0.000 DA6 N9 N . 1.000 DA6 N10 N . 1.000 DA6 C11 C . 0.000 DA6 C12 C . 0.000 DA6 C13 C . 0.000 DA6 C14 C . 0.000 DA6 BR BR . 0.000 DA6 CD1 C . 0.000 DA6 OD1 O . 0.000 DA6 ND1 N . 0.000 DA6 CD2 C . 0.000 DA6 CD3 C . 0.000 DA6 ND2 N . 0.000 DA6 CD7 C . 0.000 DA6 CD8 C . 0.000 DA6 H1 H . 0.000 DA6 H2 H . 0.000 DA6 H3 H . 0.000 DA6 H5 H . 0.000 DA6 H7 H . 0.000 DA6 H8 H . 0.000 DA6 HN91 H . 0.000 DA6 HN92 H . 0.000 DA6 HN93 H . 0.000 DA6 H10 H . 0.000 DA6 HND1 H . 0.000 DA6 HD21 H . 0.000 DA6 HD22 H . 0.000 DA6 HD31 H . 0.000 DA6 HD32 H . 0.000 DA6 HD71 H . 0.000 DA6 HD72 H . 0.000 DA6 HD73 H . 0.000 DA6 HD81 H . 0.000 DA6 HD82 H . 0.000 DA6 HD83 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DA6 C1 C2 double DA6 C1 C11 single DA6 C1 H1 single DA6 C2 C3 single DA6 C2 H2 single DA6 C3 C4 double DA6 C3 H3 single DA6 C4 C12 single DA6 C4 CD1 single DA6 C5 C6 double DA6 C5 C14 single DA6 C5 H5 single DA6 C6 C7 single DA6 C6 BR single DA6 C7 C8 double DA6 C7 H7 single DA6 C8 C13 single DA6 C8 H8 single DA6 C9 N9 single DA6 C9 C11 double DA6 C9 C13 single DA6 N9 HN91 single DA6 N9 HN92 single DA6 N9 HN93 single DA6 N10 C12 double DA6 N10 C14 single DA6 N10 H10 single DA6 C11 C12 single DA6 C13 C14 double DA6 CD1 OD1 double DA6 CD1 ND1 single DA6 ND1 CD2 single DA6 ND1 HND1 single DA6 CD2 CD3 single DA6 CD2 HD21 single DA6 CD2 HD22 single DA6 CD3 ND2 single DA6 CD3 HD31 single DA6 CD3 HD32 single DA6 ND2 CD7 single DA6 ND2 CD8 single DA6 CD7 HD71 single DA6 CD7 HD72 single DA6 CD7 HD73 single DA6 CD8 HD81 single DA6 CD8 HD82 single DA6 CD8 HD83 single # data_comp_DAB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DAB N N . 0.000 DAB CA C . 0.000 DAB C C . 0.000 DAB O O . 0.000 DAB CB C . 0.000 DAB CG C . 0.000 DAB ND N . 0.000 DAB OXT O . 0.000 DAB HN1 H . 0.000 DAB HN2 H . 0.000 DAB HA H . 0.000 DAB HB1 H . 0.000 DAB HB2 H . 0.000 DAB HG1 H . 0.000 DAB HG2 H . 0.000 DAB HD1 H . 0.000 DAB HD2 H . 0.000 DAB HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DAB N CA single DAB N HN1 single DAB N HN2 single DAB CA C single DAB CA CB single DAB CA HA single DAB C O double DAB C OXT single DAB CB CG single DAB CB HB1 single DAB CB HB2 single DAB CG ND single DAB CG HG1 single DAB CG HG2 single DAB ND HD1 single DAB ND HD2 single DAB OXT HXT single # data_comp_DAC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DAC C1 C . 0.000 DAC O1 O . 0.000 DAC C2 C . 0.000 DAC C3 C . 0.000 DAC C4 C . 0.000 DAC C5 C . 0.000 DAC C6 C . 0.000 DAC C7 C . 0.000 DAC C8 C . 0.000 DAC C9 C . 0.000 DAC C10 C . 0.000 DAC S S . 0.000 DAC 'C1'' C . 0.000 DAC 'C2'' C . 0.000 DAC 'N3'' N . 0.000 DAC 'C4'' C . 0.000 DAC 'O4'' O . 0.000 DAC 'C5'' C . 0.000 DAC H2 H . 0.000 DAC H3 H . 0.000 DAC H41 H . 0.000 DAC H42 H . 0.000 DAC H51 H . 0.000 DAC H52 H . 0.000 DAC H61 H . 0.000 DAC H62 H . 0.000 DAC H71 H . 0.000 DAC H72 H . 0.000 DAC H81 H . 0.000 DAC H82 H . 0.000 DAC H91 H . 0.000 DAC H92 H . 0.000 DAC H101 H . 0.000 DAC H102 H . 0.000 DAC H103 H . 0.000 DAC 'H1'1' H . 0.000 DAC 'H1'2' H . 0.000 DAC 'H2'1' H . 0.000 DAC 'H2'2' H . 0.000 DAC 'HN'' H . 0.000 DAC 'H5'1' H . 0.000 DAC 'H5'2' H . 0.000 DAC 'H5'3' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DAC C1 C2 single DAC C1 O1 double DAC C1 S single DAC C2 C3 double DAC C2 H2 single DAC C3 C4 single DAC C3 H3 single DAC C4 C5 single DAC C4 H41 single DAC C4 H42 single DAC C5 C6 single DAC C5 H51 single DAC C5 H52 single DAC C6 C7 single DAC C6 H61 single DAC C6 H62 single DAC C7 C8 single DAC C7 H71 single DAC C7 H72 single DAC C8 C9 single DAC C8 H81 single DAC C8 H82 single DAC C9 C10 single DAC C9 H91 single DAC C9 H92 single DAC C10 H101 single DAC C10 H102 single DAC C10 H103 single DAC S 'C1'' single DAC 'C1'' 'C2'' single DAC 'C1'' 'H1'1' single DAC 'C1'' 'H1'2' single DAC 'C2'' 'N3'' single DAC 'C2'' 'H2'1' single DAC 'C2'' 'H2'2' single DAC 'N3'' 'C4'' single DAC 'N3'' 'HN'' single DAC 'C4'' 'C5'' single DAC 'C4'' 'O4'' double DAC 'C5'' 'H5'1' single DAC 'C5'' 'H5'2' single DAC 'C5'' 'H5'3' single # data_comp_DAD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DAD PG P . 0.000 DAD O1G O . 0.000 DAD O2G O . 0.000 DAD O3G O . 0.000 DAD PB P . 0.000 DAD O1B O . 0.000 DAD O2B O . 0.000 DAD O3B O . 0.000 DAD PA P . 0.000 DAD O1A O . 0.000 DAD O2A O . 0.000 DAD O3A O . 0.000 DAD O5* O . 0.000 DAD C5* C . 0.000 DAD C4* C . 0.000 DAD O4* O . 0.000 DAD C3* C . 0.000 DAD C2* C . 0.000 DAD C1* C . 0.000 DAD N9 N . 0.000 DAD C8 C . 0.000 DAD N7 N . 0.000 DAD C5 C . 0.000 DAD C6 C . 0.000 DAD N6 N . 0.000 DAD N1 N . 0.000 DAD C2 C . 0.000 DAD N3 N . 0.000 DAD C4 C . 0.000 DAD HOG2 H . 0.000 DAD HOG3 H . 0.000 DAD HOB2 H . 0.000 DAD HOA2 H . 0.000 DAD H5*1 H . 0.000 DAD H5*2 H . 0.000 DAD H4* H . 0.000 DAD H3*1 H . 0.000 DAD H3*2 H . 0.000 DAD H2*1 H . 0.000 DAD H2*2 H . 0.000 DAD H1* H . 0.000 DAD H8 H . 0.000 DAD H2 H . 0.000 DAD HN61 H . 0.000 DAD HN62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DAD PG O3B single DAD PG O1G double DAD PG O2G single DAD PG O3G single DAD O2G HOG2 single DAD O3G HOG3 single DAD PB O1B double DAD PB O2B single DAD PB O3B single DAD PB O3A single DAD O2B HOB2 single DAD PA O1A double DAD PA O2A single DAD PA O3A single DAD PA O5* single DAD O2A HOA2 single DAD O5* C5* single DAD C5* C4* single DAD C5* H5*1 single DAD C5* H5*2 single DAD C4* O4* single DAD C4* C3* single DAD C4* H4* single DAD O4* C1* single DAD C3* C2* single DAD C3* H3*1 single DAD C3* H3*2 single DAD C2* C1* single DAD C2* H2*1 single DAD C2* H2*2 single DAD C1* N9 single DAD C1* H1* single DAD N9 C8 single DAD N9 C4 single DAD C8 N7 double DAD C8 H8 single DAD N7 C5 single DAD C5 C6 single DAD C5 C4 double DAD C6 N6 single DAD C6 N1 double DAD N6 HN61 single DAD N6 HN62 single DAD N1 C2 single DAD C2 N3 double DAD C2 H2 single DAD N3 C4 single # data_comp_DAE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DAE BE BE . 0.000 DAE F1 F . 0.000 DAE F2 F . 0.000 DAE F3 F . 0.000 DAE PB P . 0.000 DAE OB1 O . 0.000 DAE OB2 O . 0.000 DAE OB3 O . 0.000 DAE OA3 O . 0.000 DAE PA P . 0.000 DAE OA1 O . 0.000 DAE OA2 O . 0.000 DAE OE2 O . 0.000 DAE NA3 N . 0.000 DAE CA2 C . 0.000 DAE CA1 C . 0.000 DAE C1 C . 0.000 DAE C6 C . 0.000 DAE C5 C . 0.000 DAE C4 C . 0.000 DAE C3 C . 0.000 DAE C2 C . 0.000 DAE N4 N . 0.000 DAE O4A O . 0.000 DAE O4B O . 0.000 DAE N2 N . 0.000 DAE O2A O . 0.000 DAE O2B O . 0.000 DAE HOB2 H . 0.000 DAE HOA2 H . 0.000 DAE HA11 H . 0.000 DAE HA12 H . 0.000 DAE HA21 H . 0.000 DAE HA22 H . 0.000 DAE HNA1 H . 0.000 DAE H6 H . 0.000 DAE H5 H . 0.000 DAE H3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DAE BE F1 single DAE BE F2 single DAE BE F3 single DAE BE OB3 single DAE PB OB1 double DAE PB OB2 single DAE PB OB3 single DAE PB OA3 single DAE OB2 HOB2 single DAE OA3 PA single DAE PA OA1 single DAE PA OA2 double DAE PA OE2 single DAE OA1 HOA2 single DAE OE2 CA1 single DAE NA3 CA2 single DAE NA3 C1 single DAE NA3 HNA1 single DAE CA2 CA1 single DAE CA2 HA21 single DAE CA2 HA22 single DAE CA1 HA11 single DAE CA1 HA12 single DAE C1 C6 double DAE C1 C2 single DAE C6 C5 single DAE C6 H6 single DAE C5 C4 double DAE C5 H5 single DAE C4 C3 single DAE C4 N4 single DAE C3 C2 double DAE C3 H3 single DAE C2 N2 single DAE N4 O4A double DAE N4 O4B double DAE N2 O2A double DAE N2 O2B double # data_comp_DAF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DAF C1 C . 0.000 DAF C2 C . 0.000 DAF C3 C . 0.000 DAF C4 C . 0.000 DAF C5 C . 0.000 DAF C6 C . 0.000 DAF O2 O . 0.000 DAF O3 O . 0.000 DAF O5 O . 0.000 DAF N4 N . 0.000 DAF C1H C . 0.000 DAF C2H C . 0.000 DAF C3H C . 0.000 DAF C4H C . 0.000 DAF C5H C . 0.000 DAF C6H C . 0.000 DAF C7H C . 0.000 DAF O2H O . 0.000 DAF O3H O . 0.000 DAF O4H O . 0.000 DAF O7H O . 0.000 DAF H11 H . 0.000 DAF H12 H . 0.000 DAF H2 H . 0.000 DAF H3 H . 0.000 DAF H4 H . 0.000 DAF H5 H . 0.000 DAF H61 H . 0.000 DAF H62 H . 0.000 DAF H63 H . 0.000 DAF HO2 H . 0.000 DAF HO3 H . 0.000 DAF HN4 H . 0.000 DAF H1H H . 0.000 DAF H2H H . 0.000 DAF H3H H . 0.000 DAF H4H H . 0.000 DAF H6H H . 0.000 DAF H7H1 H . 0.000 DAF H7H2 H . 0.000 DAF 'HO2'' H . 0.000 DAF 'HO3'' H . 0.000 DAF 'HO4'' H . 0.000 DAF HO7 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DAF C1 C2 single DAF C1 O5 single DAF C1 H11 single DAF C1 H12 single DAF C2 C3 single DAF C2 O2 single DAF C2 H2 single DAF C3 C4 single DAF C3 O3 single DAF C3 H3 single DAF C4 C5 single DAF C4 N4 single DAF C4 H4 single DAF C5 C6 single DAF C5 O5 single DAF C5 H5 single DAF C6 H61 single DAF C6 H62 single DAF C6 H63 single DAF O2 HO2 single DAF O3 HO3 single DAF N4 C1H single DAF N4 HN4 single DAF C1H C2H single DAF C1H C6H single DAF C1H H1H single DAF C2H C3H single DAF C2H O2H single DAF C2H H2H single DAF C3H C4H single DAF C3H O3H single DAF C3H H3H single DAF C4H C5H single DAF C4H O4H single DAF C4H H4H single DAF C5H C6H double DAF C5H C7H single DAF C6H H6H single DAF C7H O7H single DAF C7H H7H1 single DAF C7H H7H2 single DAF O2H 'HO2'' single DAF O3H 'HO3'' single DAF O4H 'HO4'' single DAF O7H HO7 single # data_comp_DAG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DAG C1 C . 0.000 DAG C2 C . 0.000 DAG C3 C . 0.000 DAG C4 C . 0.000 DAG C5 C . 0.000 DAG C6 C . 0.000 DAG O1 O . 0.000 DAG O2 O . 0.000 DAG O3 O . 0.000 DAG N4 N . 0.000 DAG O5 O . 0.000 DAG H1 H . 0.000 DAG H2 H . 0.000 DAG H3 H . 0.000 DAG H4 H . 0.000 DAG H5 H . 0.000 DAG H61 H . 0.000 DAG H62 H . 0.000 DAG H63 H . 0.000 DAG HO1 H . 0.000 DAG HO2 H . 0.000 DAG HO3 H . 0.000 DAG HN41 H . 0.000 DAG HN42 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DAG C1 C2 single DAG C1 O1 single DAG C1 O5 single DAG C1 H1 single DAG C2 C3 single DAG C2 O2 single DAG C2 H2 single DAG C3 C4 single DAG C3 O3 single DAG C3 H3 single DAG C4 C5 single DAG C4 N4 single DAG C4 H4 single DAG C5 C6 single DAG C5 O5 single DAG C5 H5 single DAG C6 H61 single DAG C6 H62 single DAG C6 H63 single DAG O1 HO1 single DAG O2 HO2 single DAG O3 HO3 single DAG N4 HN41 single DAG N4 HN42 single # data_comp_DAH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DAH C1 C . 0.000 DAH C2 C . 0.000 DAH C3 C . 0.000 DAH C4 C . 0.000 DAH C5 C . 0.000 DAH C6 C . 0.000 DAH O7 O . 0.000 DAH O8 O . 0.000 DAH C11 C . 0.000 DAH C12 C . 0.000 DAH C13 C . 0.000 DAH N14 N . 0.000 DAH O15 O . 0.000 DAH O16 O . 0.000 DAH HO7 H . 0.000 DAH HO8 H . 0.000 DAH H111 H . 0.000 DAH H112 H . 0.000 DAH H12 H . 0.000 DAH HNE1 H . 0.000 DAH HNE2 H . 0.000 DAH HOG H . 0.000 DAH H5 H . 0.000 DAH H6 H . 0.000 DAH H3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DAH C1 C2 double DAH C1 C6 single DAH C1 O7 single DAH C2 C3 single DAH C2 O8 single DAH C3 C4 double DAH C3 H3 single DAH C4 C5 single DAH C4 C11 single DAH C5 C6 double DAH C5 H5 single DAH C6 H6 single DAH O7 HO7 single DAH O8 HO8 single DAH C11 C12 single DAH C11 H111 single DAH C11 H112 single DAH C12 C13 single DAH C12 N14 single DAH C12 H12 single DAH C13 O15 double DAH C13 O16 single DAH N14 HNE1 single DAH N14 HNE2 single DAH O16 HOG single # data_comp_DAO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DAO O1 O . 0.000 DAO O2 O . 0.000 DAO C1 C . 0.000 DAO C2 C . 0.000 DAO C3 C . 0.000 DAO C4 C . 0.000 DAO C5 C . 0.000 DAO C6 C . 0.000 DAO C7 C . 0.000 DAO C8 C . 0.000 DAO C9 C . 0.000 DAO C10 C . 0.000 DAO C11 C . 0.000 DAO C12 C . 0.000 DAO HO2 H . 0.000 DAO H21 H . 0.000 DAO H22 H . 0.000 DAO H31 H . 0.000 DAO H32 H . 0.000 DAO H41 H . 0.000 DAO H42 H . 0.000 DAO H51 H . 0.000 DAO H52 H . 0.000 DAO H61 H . 0.000 DAO H62 H . 0.000 DAO H71 H . 0.000 DAO H72 H . 0.000 DAO H81 H . 0.000 DAO H82 H . 0.000 DAO H91 H . 0.000 DAO H92 H . 0.000 DAO H101 H . 0.000 DAO H102 H . 0.000 DAO H111 H . 0.000 DAO H112 H . 0.000 DAO H121 H . 0.000 DAO H122 H . 0.000 DAO H123 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DAO O1 C1 double DAO O2 C1 single DAO O2 HO2 single DAO C1 C2 single DAO C2 C3 single DAO C2 H21 single DAO C2 H22 single DAO C3 C4 single DAO C3 H31 single DAO C3 H32 single DAO C4 C5 single DAO C4 H41 single DAO C4 H42 single DAO C5 C6 single DAO C5 H51 single DAO C5 H52 single DAO C6 C7 single DAO C6 H61 single DAO C6 H62 single DAO C7 C8 single DAO C7 H71 single DAO C7 H72 single DAO C8 C9 single DAO C8 H81 single DAO C8 H82 single DAO C9 C10 single DAO C9 H91 single DAO C9 H92 single DAO C10 C11 single DAO C10 H101 single DAO C10 H102 single DAO C11 C12 single DAO C11 H111 single DAO C11 H112 single DAO C12 H121 single DAO C12 H122 single DAO C12 H123 single # data_comp_DAP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DAP N1 N . 0.000 DAP C2 C . 0.000 DAP C3 C . 0.000 DAP C4 C . 0.000 DAP C5 C . 0.000 DAP C6 C . 0.000 DAP C7 C . 0.000 DAP C8 C . 0.000 DAP C9 C . 0.000 DAP C10 C . 0.000 DAP N2 N . 0.000 DAP N3 N . 0.000 DAP C1* C . 0.000 DAP C2* C . 0.000 DAP C3* C . 0.000 DAP C4* C . 0.000 DAP C5* C . 0.000 DAP C6* C . 0.000 DAP C11 C . 0.000 DAP N4 N . 0.000 DAP N5 N . 0.000 DAP HN1 H . 0.000 DAP H3 H . 0.000 DAP H4 H . 0.000 DAP H5 H . 0.000 DAP H7 H . 0.000 DAP HN2 H . 0.000 DAP HN31 H . 0.000 DAP HN32 H . 0.000 DAP H2* H . 0.000 DAP H3* H . 0.000 DAP H5* H . 0.000 DAP H6* H . 0.000 DAP HN4 H . 0.000 DAP HN51 H . 0.000 DAP HN52 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DAP N1 C2 single DAP N1 C8 single DAP N1 HN1 single DAP C2 C3 double DAP C2 C1* single DAP C3 C9 single DAP C3 H3 single DAP C4 C5 double DAP C4 C9 single DAP C4 H4 single DAP C5 C6 single DAP C5 H5 single DAP C6 C7 double DAP C6 C10 single DAP C7 C8 single DAP C7 H7 single DAP C8 C9 double DAP C10 N2 double DAP C10 N3 single DAP N2 HN2 single DAP N3 HN31 single DAP N3 HN32 single DAP C1* C2* double DAP C1* C6* single DAP C2* C3* single DAP C2* H2* single DAP C3* C4* double DAP C3* H3* single DAP C4* C11 single DAP C4* C5* single DAP C5* C6* double DAP C5* H5* single DAP C6* H6* single DAP C11 N4 double DAP C11 N5 single DAP N4 HN4 single DAP N5 HN51 single DAP N5 HN52 single # data_comp_DAQ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DAQ BE BE . 0.000 DAQ F1 F . 0.000 DAQ F2 F . 0.000 DAQ F3 F . 0.000 DAQ PB P . 0.000 DAQ OB1 O . 0.000 DAQ OB2 O . 0.000 DAQ OB3 O . 0.000 DAQ OA3 O . 0.000 DAQ PA P . 0.000 DAQ OA1 O . 0.000 DAQ OA2 O . 0.000 DAQ OE2 O . 0.000 DAQ NA3 N . 0.000 DAQ CA2 C . 0.000 DAQ CA1 C . 0.000 DAQ C1 C . 0.000 DAQ C6 C . 0.000 DAQ C5 C . 0.000 DAQ C4 C . 0.000 DAQ C3 C . 0.000 DAQ C2 C . 0.000 DAQ N4 N . 0.000 DAQ O4A O . 0.000 DAQ O4B O . 0.000 DAQ N2 N . 0.000 DAQ O2A O . 0.000 DAQ O2B O . 0.000 DAQ CA3 C . 0.000 DAQ HOB2 H . 0.000 DAQ HOA2 H . 0.000 DAQ HA11 H . 0.000 DAQ HA12 H . 0.000 DAQ HA21 H . 0.000 DAQ HA22 H . 0.000 DAQ HA31 H . 0.000 DAQ HA32 H . 0.000 DAQ HNA1 H . 0.000 DAQ H6 H . 0.000 DAQ H5 H . 0.000 DAQ H3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DAQ BE F1 single DAQ BE F2 single DAQ BE F3 single DAQ BE OB3 single DAQ PB OB1 double DAQ PB OB2 single DAQ PB OB3 single DAQ PB OA3 single DAQ OB2 HOB2 single DAQ OA3 PA single DAQ PA OA1 single DAQ PA OA2 double DAQ PA OE2 single DAQ OA1 HOA2 single DAQ OE2 CA1 single DAQ NA3 CA3 single DAQ NA3 C1 single DAQ NA3 HNA1 single DAQ CA2 CA3 single DAQ CA2 CA1 single DAQ CA2 HA21 single DAQ CA2 HA22 single DAQ CA1 HA11 single DAQ CA1 HA12 single DAQ C1 C6 double DAQ C1 C2 single DAQ C6 C5 single DAQ C6 H6 single DAQ C5 C4 double DAQ C5 H5 single DAQ C4 C3 single DAQ C4 N4 single DAQ C3 C2 double DAQ C3 H3 single DAQ C2 N2 single DAQ N4 O4A double DAQ N4 O4B double DAQ N2 O2A double DAQ N2 O2B double DAQ CA3 HA31 single DAQ CA3 HA32 single # data_comp_DAR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DAR N N . 0.000 DAR CA C . 0.000 DAR CB C . 0.000 DAR CG C . 0.000 DAR CD C . 0.000 DAR NE N . 0.000 DAR CZ C . 0.000 DAR NH1 N . 0.000 DAR NH2 N . 1.000 DAR C C . 0.000 DAR O O . 0.000 DAR OXT O . 0.000 DAR H H . 0.000 DAR HN2 H . 0.000 DAR HA H . 0.000 DAR HB1 H . 0.000 DAR HB2 H . 0.000 DAR HG1 H . 0.000 DAR HG2 H . 0.000 DAR HD1 H . 0.000 DAR HD2 H . 0.000 DAR HNE H . 0.000 DAR HH11 H . 0.000 DAR HH12 H . 0.000 DAR HH21 H . 0.000 DAR HH22 H . 0.000 DAR HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DAR N CA single DAR N H single DAR N HN2 single DAR CA C single DAR CA CB single DAR CA HA single DAR CB CG single DAR CB HB1 single DAR CB HB2 single DAR CG CD single DAR CG HG1 single DAR CG HG2 single DAR CD NE single DAR CD HD1 single DAR CD HD2 single DAR NE CZ single DAR NE HNE single DAR CZ NH1 single DAR CZ NH2 double DAR NH1 HH11 single DAR NH1 HH12 single DAR NH2 HH21 single DAR NH2 HH22 single DAR C O double DAR C OXT single DAR OXT HXT single # data_comp_DAS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DAS N N . 0.000 DAS CA C . 0.000 DAS C C . 0.000 DAS O O . 0.000 DAS CB C . 0.000 DAS CG C . 0.000 DAS OD1 O . 0.000 DAS OD2 O . 0.000 DAS OXT O . 0.000 DAS H H . 0.000 DAS HN2 H . 0.000 DAS HA H . 0.000 DAS HB1 H . 0.000 DAS HB2 H . 0.000 DAS HD2 H . 0.000 DAS HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DAS N CA single DAS N H single DAS N HN2 single DAS CA CB single DAS CA C single DAS CA HA single DAS C O double DAS C OXT single DAS CB CG single DAS CB HB1 single DAS CB HB2 single DAS CG OD1 double DAS CG OD2 single DAS OD2 HD2 single DAS OXT HXT single # ------------------------------------------------------