# ----------------------------------------------------------------------------- # ------------------------------------------------ # # --- 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 Ad A 'Adenosine ' DNA 32 21 . Cd C 'Cytidine ' DNA 30 19 . Gd G 'Guanosine ' DNA 33 22 . Td T 'Thymidine ' DNA 32 20 . Ar A 'Adenosine ' RNA 33 22 . Cr C 'Cytidine ' RNA 31 20 . Gr G 'Guanosine ' RNA 34 23 . Ur U 'Uridine ' RNA 30 20 . YG YG 'Wybutosine ' RNA 65 39 . PSU PSU 'Pseudouridine ' RNA 29 20 . Ir I 'Inosine ' RNA 32 22 . # ------------------------------------------------------ # # --- LIST OF RECOGNIZED MONOMERS --- # data_deriv_list loop_ _chem_comp_deriv.comp_id _chem_comp_deriv.source_comp_id _chem_comp_deriv.mod_id _chem_comp_deriv.three_letter_code _chem_comp_deriv.name _chem_comp_deriv.group 1MA Ar 1MA 1MA '6-HYDRO-1-METHYLADENOSINE-5*- MONOPHOSPHATE' RNA 2MG Gr 2MG 2MG '2N-METHYLGUANOSINE-5*- MONOPHOSPHATE ' RNA M2G Gr M2G M2G '2N-DIMETHYLGUANOSINE-5*- MONOPHOSPHATE ' RNA OMC Cr O2*MET OMC 'O2*-METHYLCYTIDINE-5*-MONOPHOSPHATE ' RNA OMG Gr O2*MET OMG 'O2*-METHYLGUANOSINE-5*-MONOPHOSPHATE ' RNA OMU Ur O2*MET OMU 'O2*-METHYLURIDINE-5*-MONOPHOSPHATE ' RNA 5MU Ur C5MET 5MU '5-METHYLURIDINE-5*-MONOPHOSPHATE ' RNA 5MC Cr C5MET 5MC '5-METHYLCYTIDINE-5*-MONOPHOSPHATE ' RNA 7MG Gr N7MET 7MG '7N-METHYL-8-HYDROGUANOSINE-5*-MONOPHOSPHATE' RNA H2U Ur . H2U '5,6-DIHYDROURIDINE ' RNA # ------------------------------------------------------ # # --- DESCRIPTION OF MONOMERS --- # # data_comp_Ad # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge Ad P P P 0.714 Ad O1P O OP -0.340 Ad O2P O OP -0.340 Ad O5* O OC2 -0.267 Ad C5* C CH2 0.066 Ad H5*1 H HCH2 0.005 Ad H5*2 H HCH2 0.005 Ad C4* C CH1 0.084 Ad H4* H HCH1 0.010 Ad O4* O O2 -0.193 Ad C1* C CH1 0.245 Ad H1* H HCH1 0.005 Ad N9 N NR5 -0.228 Ad C8 C CR15 0.214 Ad H8 H HCR5 0.030 Ad N7 N NRD5 -0.300 Ad C5 C CR56 -0.075 Ad C4 C CR56 0.347 Ad N3 N NRD6 -0.358 Ad C2 C CR16 0.255 Ad H2 H HCR6 0.030 Ad N1 N NRD6 -0.380 Ad C6 C CR6 0.406 Ad N6 N NH2 -0.396 Ad H61 H HNH2 0.168 Ad H62 H HNH2 0.168 Ad C2* C CH2 -0.043 Ad H2*1 H HCH2 0.010 Ad H2*2 H HCH2 0.010 Ad C3* C CH1 0.081 Ad H3* H HCH1 0.005 Ad O3* O OC2 -0.267 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type Ad P n/a O5* START Ad O1P P . . Ad O2P P . . Ad O5* P C5* . Ad C5* O5* C4* . Ad H5*1 C5* . . Ad H5*2 C5* . . Ad C4* C5* C3* . Ad H4* C4* . . Ad O4* C4* C1* . Ad C1* O4* C2* . Ad H1* C1* . . Ad N9 C1* C8 . Ad C8 N9 N7 . Ad H8 C8 . . Ad N7 C8 C5 . Ad C5 N7 C4 . Ad C4 C5 N3 . Ad N3 C4 C2 . Ad C2 N3 N1 . Ad H2 C2 . . Ad N1 C2 C6 . Ad C6 N1 N6 . Ad N6 C6 H62 . Ad H61 N6 . . Ad H62 N6 . . Ad C2* C1* H2*2 . Ad H2*1 C2* . . Ad H2*2 C2* . . Ad C3* C4* O3* . Ad H3* C3* . . Ad O3* C3* . END Ad C2* C3* . ADD Ad N9 C4 . ADD Ad C6 C5 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd Ad P O5* coval 1.600 0.020 Ad P O1P coval 1.480 0.020 Ad P O2P coval 1.480 0.020 Ad C1* C2* coval 1.525 0.020 Ad C2* C3* coval 1.525 0.020 Ad C3* C4* coval 1.523 0.020 Ad C3* O3* coval 1.422 0.030 Ad C4* C5* coval 1.518 0.020 Ad C4* O4* coval 1.450 0.020 Ad O4* C1* coval 1.414 0.020 Ad C5* O5* coval 1.423 0.030 Ad C5* H5*1 coval 0.980 0.020 Ad C5* H5*2 coval 0.980 0.020 Ad C4* H4* coval 0.980 0.020 Ad C1* H1* coval 0.980 0.020 Ad C2* H2*1 coval 0.980 0.020 Ad C2* H2*2 coval 0.980 0.020 Ad C3* H3* coval 0.980 0.020 Ad N1 C2 coval 1.338 0.020 Ad C2 N3 coval 1.332 0.020 Ad N3 C4 coval 1.342 0.020 Ad C4 C5 coval 1.382 0.020 Ad C5 C6 coval 1.409 0.020 Ad C6 N1 coval 1.349 0.020 Ad C5 N7 coval 1.385 0.020 Ad N7 C8 coval 1.312 0.020 Ad C8 N9 coval 1.367 0.020 Ad N9 C4 coval 1.376 0.020 Ad C6 N6 coval 1.337 0.020 Ad N9 C1* coval 1.460 0.020 Ad C2 H2 coval 0.980 0.020 Ad C8 H8 coval 0.980 0.020 Ad N6 H61 coval 0.980 0.020 Ad N6 H62 coval 0.980 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd Ad C6 N1 C2 118.800 3.000 Ad N1 C2 N3 129.000 3.000 Ad C2 N3 C4 110.800 3.000 Ad N3 C4 C5 126.900 3.000 Ad C4 C5 C6 116.900 3.000 Ad C5 C6 N1 117.600 3.000 Ad C4 C5 N7 110.700 3.000 Ad C5 N7 C8 103.900 3.000 Ad N7 C8 N9 113.800 3.000 Ad C8 N9 C4 105.900 3.000 Ad C1* N9 C4 127.050 3.000 Ad C1* N9 C8 127.050 3.000 Ad N9 C4 C5 105.700 3.000 Ad N3 C4 N9 127.400 3.000 Ad C6 C5 N7 132.300 3.000 Ad N1 C6 N6 119.000 3.000 Ad C5 C6 N6 123.400 3.000 Ad N9 C1* O4* 108.400 3.000 Ad N9 C1* C2* 113.500 3.000 Ad N1 C2 H2 115.500 3.000 Ad N3 C2 H2 115.500 3.000 Ad C6 N6 H61 120.000 3.000 Ad C6 N6 H62 120.000 3.000 Ad H61 N6 H62 120.000 3.000 Ad N9 C8 H8 123.100 3.000 Ad N7 C8 H8 123.100 3.000 Ad O4* C1* C2* 106.400 3.000 Ad C1* C2* C3* 101.600 3.000 Ad C2* C3* C4* 102.400 3.000 Ad C2* C3* O3* 111.500 3.000 Ad O3* C3* C4* 110.000 3.000 Ad C3* C4* C5* 114.900 3.000 Ad C3* C4* O4* 105.400 3.000 Ad O4* C4* C5* 109.400 3.000 Ad C4* O4* C1* 109.700 3.000 Ad C4* C5* O5* 110.800 3.000 Ad C5* O5* P 120.000 3.000 Ad O5* P O1P 109.000 3.000 Ad O5* P O2P 108.000 3.000 Ad O1P P O2P 120.000 3.000 Ad O5* C5* H5*1 109.000 3.000 Ad O5* C5* H5*2 109.000 3.000 Ad C4* C5* H5*1 109.000 3.000 Ad C4* C5* H5*2 109.000 3.000 Ad H5*1 C5* H5*2 109.000 3.000 Ad C5* C4* H4* 109.000 3.000 Ad O4* C4* H4* 109.000 3.000 Ad C3* C4* H4* 109.000 3.000 Ad O4* C1* H1* 109.000 3.000 Ad C2* C1* H1* 109.000 3.000 Ad N9 C1* H1* 109.000 3.000 Ad C1* C2* H2*1 109.000 3.000 Ad C1* C2* H2*2 109.000 3.000 Ad C3* C2* H2*1 109.000 3.000 Ad C3* C2* H2*2 109.000 3.000 Ad H2*1 C2* H2*2 109.000 3.000 Ad C4* C3* H3* 109.000 3.000 Ad C2* C3* H3* 109.000 3.000 Ad O3* C3* H3* 109.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period Ad beta P O5* C5* C4* 170.000 25.000 3 Ad gamma O5* C5* C4* C3* 55.000 20.000 3 Ad delta C5* C4* C3* O3* 33.000 30.000 3 Ad nu0 C4* O4* C1* C2* 13.000 40.000 3 Ad nu1 O4* C1* C2* C3* -33.000 40.000 3 Ad nu4 C5* C4* O4* C1* 137.000 40.000 3 Ad chi O4* C1* N9 C8 30.000 40.000 2 Ad CONST_01 C1* N9 C8 N7 180.000 0.000 0 Ad CONST_02 N9 C8 N7 C5 0.000 0.000 0 Ad CONST_03 C8 N7 C5 C4 0.000 0.000 0 Ad CONST_04 N7 C5 C4 N3 180.000 0.000 0 Ad CONST_05 C5 C4 N3 C2 0.000 0.000 0 Ad CONST_06 C4 N3 C2 N1 0.000 0.000 0 Ad CONST_07 N3 C2 N1 C6 0.000 0.000 0 Ad CONST_08 C2 N1 C6 C5 0.000 0.000 0 Ad hh1 N1 C6 N6 H62 0.000 40.000 2 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign Ad chir_01 C3* C2* O3* C4* positiv Ad chir_02 C4* C3* O4* C5* positiv Ad chir_03 C1* N9 O4* C2* positiv loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd Ad plan N1 0.020 Ad plan C2 0.020 Ad plan N3 0.020 Ad plan C4 0.020 Ad plan C5 0.020 Ad plan C6 0.020 Ad plan N6 0.020 Ad plan N7 0.020 Ad plan C8 0.020 Ad plan N9 0.020 Ad plan C1* 0.020 # data_comp_Cd # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge Cd P P P 0.714 Cd O1P O OP -0.340 Cd O2P O OP -0.340 Cd O5* O OC2 -0.267 Cd C5* C CH2 0.066 Cd H5*1 H HCH2 0.005 Cd H5*2 H HCH2 0.005 Cd C4* C CH1 0.084 Cd H4* H HCH1 0.010 Cd O4* O O2 -0.193 Cd C1* C CH1 0.245 Cd H1* H HCH1 0.005 Cd N1 N NR6 -0.286 Cd C2 C CR6 0.469 Cd O2 O O -0.259 Cd N3 N NRD6 -0.395 Cd C4 C CR6 0.315 Cd N4 N NH2 -0.371 Cd H41 H HNH2 0.168 Cd H42 H HNH2 0.168 Cd C5 C CR16 -0.135 Cd H5 H HCR6 0.020 Cd C6 C CR16 0.168 Cd H6 H HCR6 0.020 Cd C2* C CH2 -0.043 Cd H2*1 H HCH2 0.010 Cd H2*2 H HCH2 0.010 Cd C3* C CH1 0.081 Cd H3* H HCH1 0.005 Cd O3* O OC2 -0.267 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type Cd P n/a O5* START Cd O1P P . . Cd O2P P . . Cd O5* P C5* . Cd C5* O5* C4* . Cd H5*1 C5* . . Cd H5*2 C5* . . Cd C4* C5* C3* . Cd H4* C4* . . Cd O4* C4* C1* . Cd C1* O4* C2* . Cd H1* C1* . . Cd N1 C1* C2 . Cd C2 N1 N3 . Cd O2 C2 . . Cd N3 C2 C4 . Cd C4 N3 C5 . Cd N4 C4 H42 . Cd H41 N4 . . Cd H42 N4 . . Cd C5 C4 C6 . Cd H5 C5 . . Cd C6 C5 H6 . Cd H6 C6 . . Cd C2* C1* H2*2 . Cd H2*1 C2* . . Cd H2*2 C2* . . Cd C3* C4* O3* . Cd H3* C3* . . Cd O3* C3* . END Cd C2* C3* . ADD Cd C6 N1 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd Cd P O5* coval 1.600 0.020 Cd P O1P coval 1.480 0.020 Cd P O2P coval 1.480 0.020 Cd C1* C2* coval 1.525 0.020 Cd C2* C3* coval 1.525 0.020 Cd C3* C4* coval 1.523 0.020 Cd C3* O3* coval 1.422 0.030 Cd C4* C5* coval 1.518 0.020 Cd C4* O4* coval 1.450 0.020 Cd O4* C1* coval 1.414 0.020 Cd C5* O5* coval 1.423 0.030 Cd C5* H5*1 coval 0.980 0.020 Cd C5* H5*2 coval 0.980 0.020 Cd C4* H4* coval 0.980 0.020 Cd C1* H1* coval 0.980 0.020 Cd C2* H2*1 coval 0.980 0.020 Cd C2* H2*2 coval 0.980 0.020 Cd C3* H3* coval 0.980 0.020 Cd N1 C2 coval 1.399 0.020 Cd C2 N3 coval 1.356 0.020 Cd N3 C4 coval 1.334 0.020 Cd C4 C5 coval 1.426 0.020 Cd C5 C6 coval 1.337 0.020 Cd C6 N1 coval 1.364 0.020 Cd C2 O2 coval 1.237 0.020 Cd C4 N4 coval 1.337 0.020 Cd N1 C1* coval 1.490 0.030 Cd N4 H41 coval 0.980 0.020 Cd N4 H42 coval 0.980 0.020 Cd C5 H5 coval 0.980 0.020 Cd C6 H6 coval 0.980 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd Cd C6 N1 C2 120.600 3.000 Cd C1* N1 C2 119.700 3.000 Cd C1* N1 C6 119.700 3.000 Cd N1 C2 N3 118.900 3.000 Cd C2 N3 C4 120.000 3.000 Cd N3 C4 C5 121.800 3.000 Cd C4 C5 C6 117.600 3.000 Cd C5 C6 N1 121.000 3.000 Cd N1 C2 O2 119.200 3.000 Cd N3 C2 O2 121.900 3.000 Cd N3 C4 N4 117.900 3.000 Cd C5 C4 N4 120.300 3.000 Cd N1 C1* O4* 108.400 3.000 Cd N1 C1* C2* 113.500 3.000 Cd C4 N4 H41 120.000 3.000 Cd C4 N4 H42 120.000 3.000 Cd H41 N4 H42 120.000 3.000 Cd C4 C5 H5 121.200 3.000 Cd C6 C5 H5 121.200 3.000 Cd C5 C6 H6 119.500 3.000 Cd N1 C6 H6 119.500 3.000 Cd O4* C1* C2* 106.400 3.000 Cd C1* C2* C3* 101.600 3.000 Cd C2* C3* C4* 102.400 3.000 Cd C2* C3* O3* 111.500 3.000 Cd O3* C3* C4* 110.000 3.000 Cd C3* C4* C5* 114.900 3.000 Cd C3* C4* O4* 105.400 3.000 Cd O4* C4* C5* 109.400 3.000 Cd C4* O4* C1* 109.700 3.000 Cd C4* C5* O5* 110.800 3.000 Cd C5* O5* P 120.000 3.000 Cd O5* P O1P 109.000 3.000 Cd O5* P O2P 108.000 3.000 Cd O1P P O2P 120.000 3.000 Cd O5* C5* H5*1 109.000 3.000 Cd O5* C5* H5*2 109.000 3.000 Cd C4* C5* H5*1 109.000 3.000 Cd C4* C5* H5*2 109.000 3.000 Cd H5*1 C5* H5*2 109.000 3.000 Cd C5* C4* H4* 109.000 3.000 Cd O4* C4* H4* 109.000 3.000 Cd C3* C4* H4* 109.000 3.000 Cd O4* C1* H1* 109.000 3.000 Cd C2* C1* H1* 109.000 3.000 Cd N1 C1* H1* 109.000 3.000 Cd C1* C2* H2*1 109.000 3.000 Cd C1* C2* H2*2 109.000 3.000 Cd H2*1 C2* H2*2 109.000 3.000 Cd C4* C3* H3* 109.000 3.000 Cd C3* C2* H2*1 109.000 3.000 Cd C3* C2* H2*2 109.000 3.000 Cd C2* C3* H3* 109.000 3.000 Cd O3* C3* H3* 109.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period Cd beta P O5* C5* C4* 170.000 25.000 3 Cd gamma O5* C5* C4* C3* 55.000 20.000 3 Cd delta C5* C4* C3* O3* 88.000 30.000 3 Cd nu0 C4* O4* C1* C2* 13.000 40.000 3 Cd nu1 O4* C1* C2* C3* -33.000 40.000 3 Cd nu4 C5* C4* O4* C1* 137.000 40.000 3 Cd chi O4* C1* N1 C2 30.000 40.000 2 Cd CONST_01 C1* N1 C2 N3 180.000 0.000 0 Cd CONST_02 N1 C2 N3 C4 0.000 0.000 0 Cd CONST_03 C2 N3 C4 C5 0.000 0.000 0 Cd hh1 N3 C4 N4 H42 0.000 40.000 2 Cd CONST_04 N3 C4 C5 C6 0.000 0.000 0 Cd CONST_05 C4 C5 C6 N1 0.000 0.000 0 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign Cd chir_01 C3* C2* O3* C4* positiv Cd chir_02 C4* C3* O4* C5* positiv Cd chir_03 C1* N1 O4* C2* positiv loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd Cd plan N1 0.020 Cd plan C2 0.020 Cd plan O2 0.020 Cd plan N3 0.020 Cd plan C4 0.020 Cd plan N4 0.020 Cd plan C5 0.020 Cd plan C6 0.020 Cd plan C1* 0.020 # data_comp_Gd # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge Gd P P P 0.714 Gd O1P O OP -0.340 Gd O2P O OP -0.340 Gd O5* O OC2 -0.267 Gd C5* C CH2 0.066 Gd H5*1 H HCH2 0.005 Gd H5*2 H HCH2 0.005 Gd C4* C CH1 0.084 Gd H4* H HCH1 0.010 Gd O4* O O2 -0.193 Gd C1* C CH1 0.245 Gd H1* H HCH1 0.005 Gd N9 N NR5 -0.190 Gd C8 C CR15 0.184 Gd H8 H HCR5 0.030 Gd N7 N NRD5 -0.287 Gd C5 C CR56 -0.044 Gd C4 C CR56 0.245 Gd N3 N NRD6 -0.351 Gd C2 C CR6 0.421 Gd N2 N NH2 -0.379 Gd H21 H HNH2 0.164 Gd H22 H HNH2 0.164 Gd N1 N NR16 -0.373 Gd H1 H HNR6 0.170 Gd C6 C CR6 0.357 Gd O6 O O -0.229 Gd C2* C CH2 -0.043 Gd H2*1 H HCH2 0.010 Gd H2*2 H HCH2 0.010 Gd C3* C CH1 0.081 Gd H3* H HCH1 0.005 Gd O3* O OC2 -0.267 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type Gd P n/a O5* START Gd O1P P . . Gd O2P P . . Gd O5* P C5* . Gd C5* O5* C4* . Gd H5*1 C5* . . Gd H5*2 C5* . . Gd C4* C5* C3* . Gd H4* C4* . . Gd O4* C4* C1* . Gd C1* O4* C2* . Gd H1* C1* . . Gd N9 C1* C8 . Gd C8 N9 N7 . Gd H8 C8 . . Gd N7 C8 C5 . Gd C5 N7 C4 . Gd C4 C5 N3 . Gd N3 C4 C2 . Gd C2 N3 N1 . Gd N2 C2 H22 . Gd H21 N2 . . Gd H22 N2 . . Gd N1 C2 C6 . Gd H1 N1 . . Gd C6 N1 O6 . Gd O6 C6 . . Gd C2* C1* H2*2 . Gd H2*1 C2* . . Gd H2*2 C2* . . Gd C3* C4* O3* . Gd H3* C3* . . Gd O3* C3* . END Gd C2* C3* . ADD Gd N9 C4 . ADD Gd C6 C5 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd Gd P O5* coval 1.600 0.020 Gd P O1P coval 1.480 0.020 Gd P O2P coval 1.480 0.020 Gd C1* C2* coval 1.525 0.020 Gd C2* C3* coval 1.525 0.020 Gd C3* C4* coval 1.523 0.020 Gd C3* O3* coval 1.422 0.030 Gd C4* C5* coval 1.518 0.020 Gd C4* O4* coval 1.450 0.020 Gd O4* C1* coval 1.414 0.020 Gd C5* O5* coval 1.423 0.030 Gd C5* H5*1 coval 0.980 0.020 Gd C5* H5*2 coval 0.980 0.020 Gd C4* H4* coval 0.980 0.020 Gd C1* H1* coval 0.980 0.020 Gd C2* H2*1 coval 0.980 0.020 Gd C2* H2*2 coval 0.980 0.020 Gd C3* H3* coval 0.980 0.020 Gd N1 C2 coval 1.375 0.020 Gd C2 N3 coval 1.327 0.020 Gd N3 C4 coval 1.355 0.020 Gd C4 C5 coval 1.377 0.020 Gd C5 C6 coval 1.415 0.020 Gd C6 N1 coval 1.393 0.020 Gd C5 N7 coval 1.389 0.020 Gd N7 C8 coval 1.304 0.020 Gd C8 N9 coval 1.374 0.020 Gd N9 C4 coval 1.377 0.020 Gd C2 N2 coval 1.341 0.020 Gd C6 O6 coval 1.239 0.020 Gd N9 C1* coval 1.460 0.020 Gd N1 H1 coval 0.980 0.020 Gd C8 H8 coval 0.980 0.020 Gd N2 H21 coval 0.980 0.020 Gd N2 H22 coval 0.980 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd Gd C6 N1 C2 124.900 3.000 Gd N1 C2 N3 124.000 3.000 Gd C2 N3 C4 111.800 3.000 Gd N3 C4 C5 128.400 3.000 Gd C4 C5 C6 119.100 3.000 Gd C5 C6 N1 111.700 3.000 Gd C4 C5 N7 110.800 3.000 Gd C5 N7 C8 104.200 3.000 Gd N7 C8 N9 113.500 3.000 Gd C8 N9 C4 106.000 3.000 Gd C1* N9 C4 127.000 3.000 Gd C1* N9 C8 127.000 3.000 Gd N9 C4 C5 105.600 3.000 Gd N3 C4 N9 126.000 3.000 Gd C6 C5 N7 130.100 3.000 Gd N1 C2 N2 116.300 3.000 Gd N3 C2 N2 119.700 3.000 Gd N1 C6 O6 120.000 3.000 Gd C5 C6 O6 128.300 3.000 Gd N9 C1* O4* 108.400 3.000 Gd N9 C1* C2* 113.500 3.000 Gd C6 N1 H1 117.600 3.000 Gd C2 N1 H1 117.600 3.000 Gd C2 N2 H21 120.000 3.000 Gd C2 N2 H22 120.000 3.000 Gd H21 N2 H22 120.000 3.000 Gd N9 C8 H8 123.300 3.000 Gd N7 C8 H8 123.300 3.000 Gd O4* C1* C2* 106.400 3.000 Gd C1* C2* C3* 101.600 3.000 Gd C2* C3* C4* 102.400 3.000 Gd C2* C3* O3* 111.500 3.000 Gd O3* C3* C4* 110.000 3.000 Gd C3* C4* C5* 114.900 3.000 Gd C3* C4* O4* 105.400 3.000 Gd O4* C4* C5* 109.400 3.000 Gd C4* O4* C1* 109.700 3.000 Gd C4* C5* O5* 110.800 3.000 Gd C5* O5* P 120.000 3.000 Gd O5* P O1P 109.000 3.000 Gd O5* P O2P 108.000 3.000 Gd O1P P O2P 120.000 3.000 Gd O5* C5* H5*1 109.000 3.000 Gd O5* C5* H5*2 109.000 3.000 Gd C4* C5* H5*1 109.000 3.000 Gd C4* C5* H5*2 109.000 3.000 Gd H5*1 C5* H5*2 109.000 3.000 Gd C5* C4* H4* 109.000 3.000 Gd O4* C4* H4* 109.000 3.000 Gd C3* C4* H4* 109.000 3.000 Gd O4* C1* H1* 109.000 3.000 Gd C2* C1* H1* 109.000 3.000 Gd N9 C1* H1* 109.000 3.000 Gd C1* C2* H2*1 109.000 3.000 Gd C1* C2* H2*2 109.000 3.000 Gd H2*1 C2* H2*2 109.000 3.000 Gd C4* C3* H3* 109.000 3.000 Gd C3* C2* H2*1 109.000 3.000 Gd C3* C2* H2*2 109.000 3.000 Gd C2* C3* H3* 109.000 3.000 Gd O3* C3* H3* 109.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period Gd beta P O5* C5* C4* 170.000 25.000 3 Gd gamma O5* C5* C4* C3* 55.000 20.000 3 Gd delta C5* C4* C3* O3* 88.000 30.000 3 Gd nu0 C4* O4* C1* C2* 13.000 40.000 3 Gd nu1 O4* C1* C2* C3* -33.000 40.000 3 Gd nu4 C5* C4* O4* C1* 137.000 40.000 3 Gd chi O4* C1* N9 C8 30.000 40.000 2 Gd CONST_01 C1* N9 C8 N7 180.000 0.000 0 Gd CONST_02 N9 C8 N7 C5 0.000 0.000 0 Gd CONST_03 C8 N7 C5 C4 0.000 0.000 0 Gd CONST_04 N7 C5 C4 N3 180.000 0.000 0 Gd CONST_05 C5 C4 N3 C2 0.000 0.000 0 Gd CONST_06 C4 N3 C2 N1 0.000 0.000 0 Gd hh1 N3 C2 N2 H22 0.000 40.000 2 Gd CONST_07 N3 C2 N1 C6 0.000 0.000 0 Gd CONST_08 C2 N1 C6 C5 0.000 0.000 0 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign Gd chir_01 C3* C2* O3* C4* positiv Gd chir_02 C4* C3* O4* C5* positiv Gd chir_03 C1* N9 O4* C2* positiv loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd Gd plan N1 0.020 Gd plan C2 0.020 Gd plan N2 0.020 Gd plan N3 0.020 Gd plan C4 0.020 Gd plan C5 0.020 Gd plan C6 0.020 Gd plan O6 0.020 Gd plan N7 0.020 Gd plan C8 0.020 Gd plan N9 0.020 Gd plan C1* 0.020 # data_comp_Td # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge Td P P P 0.714 Td O1P O OP -0.340 Td O2P O OP -0.340 Td O5* O OC2 -0.267 Td C5* C CH2 0.066 Td H5*1 H HCH2 0.005 Td H5*2 H HCH2 0.005 Td C4* C CH1 0.084 Td H4* H HCH1 0.010 Td O4* O O2 -0.193 Td C1* C CH1 0.245 Td H1* H HCH1 0.005 Td N1 N NR6 -0.369 Td C2 C CR6 0.556 Td O2 O O -0.264 Td N3 N NR16 -0.506 Td H3 H HNR6 0.185 Td C4 C CR6 0.490 Td O4 O O -0.236 Td C5 C CR6 -0.297 Td C5M C CH3 0.018 Td H5M1 H HCH3 0.010 Td H5M2 H HCH3 0.010 Td H5M3 H HCH3 0.010 Td C6 C CR16 0.255 Td H6 H HCR6 0.020 Td C2* C CH2 -0.043 Td H2*1 H HCH2 0.010 Td H2*2 H HCH2 0.010 Td C3* C CH1 0.081 Td H3* H HCH1 0.005 Td O3* O OC2 -0.267 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type Td P n/a O5* START Td O1P P . . Td O2P P . . Td O5* P C5* . Td C5* O5* C4* . Td H5*1 C5* . . Td H5*2 C5* . . Td C4* C5* C3* . Td H4* C4* . . Td O4* C4* C1* . Td C1* O4* C2* . Td H1* C1* . . Td N1 C1* C2 . Td C2 N1 N3 . Td O2 C2 . . Td N3 C2 C4 . Td H3 N3 . . Td C4 N3 C5 . Td O4 C4 . . Td C5 C4 C6 . Td C5M C5 H5M3 . Td H5M1 C5M . . Td H5M2 C5M . . Td H5M3 C5M . . Td C6 C5 H6 . Td H6 C6 . . Td C2* C1* H2*2 . Td H2*1 C2* . . Td H2*2 C2* . . Td C3* C4* O3* . Td H3* C3* . . Td O3* C3* . END Td C2* C3* . ADD Td C6 N1 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd Td P O5* coval 1.600 0.020 Td P O1P coval 1.480 0.020 Td P O2P coval 1.480 0.020 Td C1* C2* coval 1.525 0.020 Td C2* C3* coval 1.525 0.020 Td C3* C4* coval 1.523 0.020 Td C3* O3* coval 1.422 0.030 Td C4* C5* coval 1.518 0.020 Td C4* O4* coval 1.450 0.020 Td O4* C1* coval 1.414 0.020 Td C5* O5* coval 1.423 0.030 Td C5* H5*1 coval 0.980 0.020 Td C5* H5*2 coval 0.980 0.020 Td C4* H4* coval 0.980 0.020 Td C1* H1* coval 0.980 0.020 Td C2* H2*1 coval 0.980 0.020 Td C2* H2*2 coval 0.980 0.020 Td C3* H3* coval 0.980 0.020 Td N1 C2 coval 1.379 0.020 Td C2 N3 coval 1.373 0.020 Td N3 C4 coval 1.383 0.020 Td C4 C5 coval 1.440 0.020 Td C5 C6 coval 1.338 0.020 Td C6 N1 coval 1.380 0.020 Td C2 O2 coval 1.218 0.020 Td C4 O4 coval 1.227 0.020 Td C5 C5M coval 1.500 0.020 Td N1 C1* coval 1.490 0.030 Td N3 H3 coval 0.980 0.020 Td C5M H5M1 coval 0.980 0.020 Td C5M H5M2 coval 0.980 0.020 Td C5M H5M3 coval 0.980 0.020 Td C6 H6 coval 0.980 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd Td C6 N1 C2 121.300 3.000 Td C1* N1 C2 119.350 3.000 Td C1* N1 C6 119.350 3.000 Td N1 C2 N3 114.800 3.000 Td C2 N3 C4 127.000 3.000 Td N3 C4 C5 114.800 3.000 Td N3 C4 O4 122.600 3.000 Td C5 C4 O4 122.600 3.000 Td C4 C5 C6 119.200 3.000 Td C5 C6 N1 122.800 3.000 Td N1 C2 O2 123.200 3.000 Td N3 C2 O2 122.000 3.000 Td C4 C5 C5M 122.400 3.000 Td C6 C5 C5M 124.000 3.000 Td N1 C1* O4* 108.400 3.000 Td N1 C1* C2* 113.500 3.000 Td C2 N3 H3 116.500 3.000 Td C4 N3 H3 116.500 3.000 Td H5M1 C5M H5M2 109.000 3.000 Td H5M2 C5M H5M3 109.000 3.000 Td H5M1 C5M H5M3 109.000 3.000 Td C5 C5M H5M1 109.000 3.000 Td C5 C5M H5M2 109.000 3.000 Td C5 C5M H5M3 109.000 3.000 Td N1 C6 H6 118.600 3.000 Td C5 C6 H6 118.600 3.000 Td O4* C1* C2* 106.400 3.000 Td C1* C2* C3* 101.600 3.000 Td C2* C3* C4* 102.400 3.000 Td C2* C3* O3* 111.500 3.000 Td O3* C3* C4* 110.000 3.000 Td C3* C4* C5* 114.900 3.000 Td C3* C4* O4* 105.400 3.000 Td O4* C4* C5* 109.400 3.000 Td C4* O4* C1* 109.700 3.000 Td C4* C5* O5* 110.800 3.000 Td C5* O5* P 120.000 3.000 Td O5* P O1P 109.000 3.000 Td O5* P O2P 108.000 3.000 Td O1P P O2P 120.000 3.000 Td O5* C5* H5*1 109.000 3.000 Td O5* C5* H5*2 109.000 3.000 Td C4* C5* H5*1 109.000 3.000 Td C4* C5* H5*2 109.000 3.000 Td H5*1 C5* H5*2 109.000 3.000 Td C5* C4* H4* 109.000 3.000 Td O4* C4* H4* 109.000 3.000 Td C3* C4* H4* 109.000 3.000 Td O4* C1* H1* 109.000 3.000 Td C2* C1* H1* 109.000 3.000 Td N1 C1* H1* 109.000 3.000 Td C1* C2* H2*1 109.000 3.000 Td C1* C2* H2*2 109.000 3.000 Td H2*1 C2* H2*2 109.000 3.000 Td C4* C3* H3* 109.000 3.000 Td C3* C2* H2*1 109.000 3.000 Td C3* C2* H2*2 109.000 3.000 Td C2* C3* H3* 109.000 3.000 Td O3* C3* H3* 109.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period Td beta P O5* C5* C4* 170.000 25.000 3 Td gamma O5* C5* C4* C3* 55.000 20.000 3 Td delta C5* C4* C3* O3* 88.000 30.000 3 Td nu0 C4* O4* C1* C2* 13.000 40.000 3 Td nu1 O4* C1* C2* C3* -33.000 40.000 3 Td nu4 C5* C4* O4* C1* 137.000 40.000 3 Td chi O4* C1* N1 C2 30.000 40.000 2 Td CONST_01 C1* N1 C2 N3 180.000 0.000 0 Td CONST_02 N1 C2 N3 C4 0.000 0.000 0 Td CONST_03 C2 N3 C4 C5 0.000 0.000 0 Td CONST_04 N3 C4 C5 C6 0.000 0.000 0 Td hh1 C4 C5 C5M H5M3 0.000 40.000 3 Td CONST_05 C4 C5 C6 N1 0.000 0.000 0 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign Td chir_01 C3* C2* O3* C4* positiv Td chir_02 C4* C3* O4* C5* positiv Td chir_03 C1* N1 O4* C2* positiv loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd Td plan N1 0.020 Td plan C2 0.020 Td plan O2 0.020 Td plan N3 0.020 Td plan C4 0.020 Td plan O4 0.020 Td plan C5 0.020 Td plan C6 0.020 Td plan C1* 0.020 # data_comp_Ar # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge Ar P P P 0.714 Ar O1P O OP -0.340 Ar O2P O OP -0.340 Ar O5* O OC2 -0.267 Ar C5* C CH2 0.066 Ar H5*1 H HCH2 0.005 Ar H5*2 H HCH2 0.005 Ar C4* C CH1 0.084 Ar H4* H HCH1 0.010 Ar O4* O O2 -0.193 Ar C1* C CH1 0.245 Ar H1* H HCH1 0.005 Ar N9 N NR5 -0.228 Ar C8 C CR15 0.214 Ar H8 H HCR5 0.030 Ar N7 N NRD5 -0.300 Ar C5 C CR56 -0.075 Ar C4 C CR56 0.347 Ar N3 N NRD6 -0.358 Ar C2 C CR16 0.255 Ar H2 H HCR6 0.030 Ar N1 N NRD6 -0.380 Ar C6 C CR6 0.406 Ar N6 N NH2 -0.396 Ar H61 H HNH2 0.168 Ar H62 H HNH2 0.168 Ar C2* C CH1 -0.043 Ar H2* H HCH1 0.010 Ar O2* O OH1 -0.256 Ar HO2* H HOH1 0.010 Ar C3* C CH1 0.081 Ar H3* H HCH1 0.005 Ar O3* O OC2 -0.267 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type Ar P n/a O5* START Ar O1P P . . Ar O2P P . . Ar O5* P C5* . Ar C5* O5* C4* . Ar H5*1 C5* . . Ar H5*2 C5* . . Ar C4* C5* C3* . Ar H4* C4* . . Ar O4* C4* C1* . Ar C1* O4* C2* . Ar H1* C1* . . Ar N9 C1* C8 . Ar C8 N9 N7 . Ar H8 C8 . . Ar N7 C8 C5 . Ar C5 N7 C4 . Ar C4 C5 N3 . Ar N3 C4 C2 . Ar C2 N3 N1 . Ar H2 C2 . . Ar N1 C2 C6 . Ar C6 N1 N6 . Ar N6 C6 H62 . Ar H61 N6 . . Ar H62 N6 . . Ar C2* C1* O2* . Ar H2* C2* . . Ar O2* C2* HO2* . Ar HO2* O2* . . Ar C3* C4* O3* . Ar H3* C3* . . Ar O3* C3* . END Ar C2* C3* . ADD Ar N9 C4 . ADD Ar C6 C5 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd Ar P O5* coval 1.600 0.020 Ar P O1P coval 1.480 0.020 Ar P O2P coval 1.480 0.020 Ar C1* C2* coval 1.525 0.020 Ar C2* C3* coval 1.525 0.020 Ar C3* C4* coval 1.523 0.020 Ar C3* O3* coval 1.422 0.030 Ar C4* C5* coval 1.518 0.020 Ar C4* O4* coval 1.450 0.020 Ar O4* C1* coval 1.414 0.020 Ar C5* O5* coval 1.423 0.030 Ar C2* O2* coval 1.414 0.020 Ar C5* H5*1 coval 0.980 0.020 Ar C5* H5*2 coval 0.980 0.020 Ar C4* H4* coval 0.980 0.020 Ar C1* H1* coval 0.980 0.020 Ar C2* H2* coval 0.980 0.020 Ar O2* HO2* coval 0.980 0.020 Ar C3* H3* coval 0.980 0.020 Ar N1 C2 coval 1.338 0.020 Ar C2 N3 coval 1.332 0.020 Ar N3 C4 coval 1.342 0.020 Ar C4 C5 coval 1.382 0.020 Ar C5 C6 coval 1.409 0.020 Ar C6 N1 coval 1.349 0.020 Ar C5 N7 coval 1.385 0.020 Ar N7 C8 coval 1.312 0.020 Ar C8 N9 coval 1.367 0.020 Ar N9 C4 coval 1.376 0.020 Ar C6 N6 coval 1.337 0.020 Ar N9 C1* coval 1.460 0.020 Ar C2 H2 coval 0.980 0.020 Ar C8 H8 coval 0.980 0.020 Ar N6 H61 coval 0.980 0.020 Ar N6 H62 coval 0.980 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd Ar C6 N1 C2 118.800 3.000 Ar N1 C2 N3 129.000 3.000 Ar C2 N3 C4 110.800 3.000 Ar N3 C4 C5 126.900 3.000 Ar C4 C5 C6 116.900 3.000 Ar C5 C6 N1 117.600 3.000 Ar C4 C5 N7 110.700 3.000 Ar C5 N7 C8 103.900 3.000 Ar N7 C8 N9 113.800 3.000 Ar C8 N9 C4 105.900 3.000 Ar C1* N9 C4 127.050 3.000 Ar C1* N9 C8 127.050 3.000 Ar N9 C4 C5 105.700 3.000 Ar N3 C4 N9 127.400 3.000 Ar C6 C5 N7 132.300 3.000 Ar N1 C6 N6 119.000 3.000 Ar C5 C6 N6 123.400 3.000 Ar N9 C1* O4* 108.400 3.000 Ar N9 C1* C2* 113.500 3.000 Ar N1 C2 H2 115.500 3.000 Ar N3 C2 H2 115.500 3.000 Ar C6 N6 H61 120.000 3.000 Ar C6 N6 H62 120.000 3.000 Ar H61 N6 H62 120.000 3.000 Ar N9 C8 H8 123.100 3.000 Ar N7 C8 H8 123.100 3.000 Ar O4* C1* C2* 106.400 3.000 Ar C1* C2* C3* 101.600 3.000 Ar C2* C3* C4* 102.400 3.000 Ar C2* C3* O3* 111.500 3.000 Ar O3* C3* C4* 110.000 3.000 Ar C3* C4* C5* 114.900 3.000 Ar C3* C4* O4* 105.400 3.000 Ar O4* C4* C5* 109.400 3.000 Ar C4* O4* C1* 109.700 3.000 Ar C4* C5* O5* 110.800 3.000 Ar C5* O5* P 120.000 3.000 Ar O5* P O1P 109.000 3.000 Ar O1P P O2P 120.000 3.000 Ar O5* P O2P 108.000 3.000 Ar C1* C2* O2* 110.200 3.000 Ar O2* C2* C3* 112.400 3.000 Ar O5* C5* H5*1 109.000 3.000 Ar O5* C5* H5*2 109.000 3.000 Ar C4* C5* H5*1 109.000 3.000 Ar C4* C5* H5*2 109.000 3.000 Ar H5*1 C5* H5*2 109.000 3.000 Ar C5* C4* H4* 109.000 3.000 Ar O4* C4* H4* 109.000 3.000 Ar C3* C4* H4* 109.000 3.000 Ar O4* C1* H1* 109.000 3.000 Ar C2* C1* H1* 109.000 3.000 Ar N9 C1* H1* 109.000 3.000 Ar C1* C2* H2* 109.000 3.000 Ar O2* C2* H2* 109.000 3.000 Ar C2* O2* HO2* 109.000 3.000 Ar C4* C3* H3* 109.000 3.000 Ar C3* C2* H2* 109.000 3.000 Ar C2* C3* H3* 109.000 3.000 Ar O3* C3* H3* 109.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period Ar beta P O5* C5* C4* 170.000 25.000 3 Ar gamma O5* C5* C4* C3* 55.000 20.000 3 Ar delta C5* C4* C3* O3* 88.000 30.000 3 Ar nu0 C4* O4* C1* C2* 13.000 40.000 3 Ar nu1 O4* C1* C2* C3* -33.000 40.000 3 Ar nu4 C5* C4* O4* C1* 137.000 40.000 3 Ar chi O4* C1* N9 C8 30.000 40.000 2 Ar CONST_01 C1* N9 C8 N7 180.000 0.000 0 Ar CONST_02 N9 C8 N7 C5 0.000 0.000 0 Ar CONST_03 C8 N7 C5 C4 0.000 0.000 0 Ar CONST_04 N7 C5 C4 N3 180.000 0.000 0 Ar CONST_05 C5 C4 N3 C2 0.000 0.000 0 Ar CONST_06 C4 N3 C2 N1 0.000 0.000 0 Ar CONST_07 N3 C2 N1 C6 0.000 0.000 0 Ar CONST_08 C2 N1 C6 C5 0.000 0.000 0 Ar hh1 N1 C6 N6 H62 0.000 40.000 2 Ar hh2 C1* C2* O2* HO2* 0.000 40.000 2 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign Ar chir_01 C3* C2* O3* C4* positiv Ar chir_02 C4* C3* O4* C5* positiv Ar chir_03 C1* N9 O4* C2* positiv Ar chir_04 C2* C1* O2* C3* positiv loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd Ar plan N1 0.020 Ar plan C2 0.020 Ar plan N3 0.020 Ar plan C4 0.020 Ar plan C5 0.020 Ar plan C6 0.020 Ar plan N6 0.020 Ar plan N7 0.020 Ar plan C8 0.020 Ar plan N9 0.020 Ar plan C1* 0.020 # data_comp_Cr # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge Cr P P P 0.714 Cr O1P O OP -0.340 Cr O2P O OP -0.340 Cr O5* O OC2 -0.267 Cr C5* C CH2 0.066 Cr H5*1 H HCH2 0.005 Cr H5*2 H HCH2 0.005 Cr C4* C CH1 0.084 Cr H4* H HCH1 0.010 Cr O4* O O2 -0.193 Cr C1* C CH1 0.245 Cr H1* H HCH1 0.005 Cr N1 N NR6 -0.286 Cr C2 C CR6 0.469 Cr O2 O O -0.259 Cr N3 N NRD6 -0.395 Cr C4 C CR6 0.315 Cr N4 N NH2 -0.371 Cr H41 H HNH2 0.168 Cr H42 H HNH2 0.168 Cr C5 C CR16 -0.135 Cr H5 H HCR6 0.020 Cr C6 C CR16 0.168 Cr H6 H HCR6 0.020 Cr C2* C CH1 -0.043 Cr H2* H HCH1 0.010 Cr O2* O OH1 -0.256 Cr HO2* H HOH1 0.010 Cr C3* C CH1 0.081 Cr H3* H HCH1 0.005 Cr O3* O OC2 -0.267 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type Cr P n/a O5* START Cr O1P P . . Cr O2P P . . Cr O5* P C5* . Cr C5* O5* C4* . Cr H5*1 C5* . . Cr H5*2 C5* . . Cr C4* C5* C3* . Cr H4* C4* . . Cr O4* C4* C1* . Cr C1* O4* C2* . Cr H1* C1* . . Cr N1 C1* C2 . Cr C2 N1 N3 . Cr O2 C2 . . Cr N3 C2 C4 . Cr C4 N3 C5 . Cr N4 C4 H42 . Cr H41 N4 . . Cr H42 N4 . . Cr C5 C4 C6 . Cr H5 C5 . . Cr C6 C5 H6 . Cr H6 C6 . . Cr C2* C1* O2* . Cr H2* C2* . . Cr O2* C2* HO2* . Cr HO2* O2* . . Cr C3* C4* O3* . Cr H3* C3* . . Cr O3* C3* . END Cr C2* C3* . ADD Cr C6 N1 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd Cr P O5* coval 1.600 0.020 Cr P O1P coval 1.480 0.020 Cr P O2P coval 1.480 0.020 Cr C1* C2* coval 1.525 0.020 Cr C2* C3* coval 1.525 0.020 Cr C3* C4* coval 1.523 0.020 Cr C3* O3* coval 1.422 0.030 Cr C4* C5* coval 1.518 0.020 Cr C4* O4* coval 1.450 0.020 Cr O4* C1* coval 1.414 0.020 Cr C5* O5* coval 1.423 0.030 Cr C2* O2* coval 1.414 0.020 Cr C5* H5*1 coval 0.980 0.020 Cr C5* H5*2 coval 0.980 0.020 Cr C4* H4* coval 0.980 0.020 Cr C1* H1* coval 0.980 0.020 Cr C2* H2* coval 0.980 0.020 Cr O2* HO2* coval 0.980 0.020 Cr C3* H3* coval 0.980 0.020 Cr N1 C2 coval 1.399 0.020 Cr C2 N3 coval 1.356 0.020 Cr N3 C4 coval 1.334 0.020 Cr C4 C5 coval 1.426 0.020 Cr C5 C6 coval 1.337 0.020 Cr C6 N1 coval 1.364 0.020 Cr C2 O2 coval 1.237 0.020 Cr C4 N4 coval 1.337 0.020 Cr N1 C1* coval 1.490 0.030 Cr N4 H41 coval 0.980 0.020 Cr N4 H42 coval 0.980 0.020 Cr C5 H5 coval 0.980 0.020 Cr C6 H6 coval 0.980 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd Cr C6 N1 C2 120.600 3.000 Cr C1* N1 C2 119.700 3.000 Cr C1* N1 C6 119.700 3.000 Cr N1 C2 N3 118.900 3.000 Cr C2 N3 C4 120.000 3.000 Cr N3 C4 C5 121.800 3.000 Cr C4 C5 C6 117.600 3.000 Cr C5 C6 N1 121.000 3.000 Cr N1 C2 O2 119.200 3.000 Cr N3 C2 O2 121.900 3.000 Cr N3 C4 N4 117.900 3.000 Cr C5 C4 N4 120.300 3.000 Cr N1 C1* O4* 108.400 3.000 Cr N1 C1* C2* 113.500 3.000 Cr C4 N4 H41 120.000 3.000 Cr C4 N4 H42 120.000 3.000 Cr H41 N4 H42 120.000 3.000 Cr C4 C5 H5 121.200 3.000 Cr C6 C5 H5 121.200 3.000 Cr C5 C6 H6 119.500 3.000 Cr N1 C6 H6 119.500 3.000 Cr O4* C1* C2* 106.400 3.000 Cr C1* C2* C3* 101.600 3.000 Cr C2* C3* C4* 102.400 3.000 Cr C2* C3* O3* 111.500 3.000 Cr O3* C3* C4* 110.000 3.000 Cr C3* C4* C5* 114.900 3.000 Cr C3* C4* O4* 105.400 3.000 Cr O4* C4* C5* 109.400 3.000 Cr C4* O4* C1* 109.700 3.000 Cr C4* C5* O5* 110.800 3.000 Cr C5* O5* P 120.000 3.000 Cr O5* P O1P 109.000 3.000 Cr O1P P O2P 120.000 3.000 Cr O5* P O2P 108.000 3.000 Cr C1* C2* O2* 110.200 3.000 Cr O2* C2* C3* 112.400 3.000 Cr O5* C5* H5*1 109.000 3.000 Cr O5* C5* H5*2 109.000 3.000 Cr C4* C5* H5*1 109.000 3.000 Cr C4* C5* H5*2 109.000 3.000 Cr H5*1 C5* H5*2 109.000 3.000 Cr C5* C4* H4* 109.000 3.000 Cr O4* C4* H4* 109.000 3.000 Cr C3* C4* H4* 109.000 3.000 Cr O4* C1* H1* 109.000 3.000 Cr C2* C1* H1* 109.000 3.000 Cr N1 C1* H1* 109.000 3.000 Cr C1* C2* H2* 109.000 3.000 Cr O2* C2* H2* 109.000 3.000 Cr C2* O2* HO2* 109.000 3.000 Cr C4* C3* H3* 109.000 3.000 Cr C2* C3* H3* 109.000 3.000 Cr C3* C2* H2* 109.000 3.000 Cr O3* C3* H3* 109.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period Cr beta P O5* C5* C4* 170.000 25.000 3 Cr gamma O5* C5* C4* C3* 55.000 20.000 3 Cr delta C5* C4* C3* O3* 88.000 30.000 3 Cr nu0 C4* O4* C1* C2* 13.000 40.000 3 Cr nu1 O4* C1* C2* C3* -33.000 40.000 3 Cr nu4 C5* C4* O4* C1* 137.000 40.000 3 Cr chi O4* C1* N1 C2 30.000 40.000 2 Cr CONST_01 C1* N1 C2 N3 180.000 0.000 0 Cr CONST_02 N1 C2 N3 C4 0.000 0.000 0 Cr CONST_03 C2 N3 C4 C5 0.000 0.000 0 Cr hh1 N3 C4 N4 H42 0.000 40.000 2 Cr CONST_04 N3 C4 C5 C6 0.000 0.000 0 Cr CONST_05 C4 C5 C6 N1 0.000 0.000 0 Cr hh2 C1* C2* O2* HO2* 0.000 40.000 2 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign Cr chir_01 C3* C2* O3* C4* positiv Cr chir_02 C4* C3* O4* C5* positiv Cr chir_03 C1* N1 O4* C2* positiv Cr chir_04 C2* C1* O2* C3* positiv loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd Cr plan N1 0.020 Cr plan C2 0.020 Cr plan O2 0.020 Cr plan N3 0.020 Cr plan C4 0.020 Cr plan N4 0.020 Cr plan C5 0.020 Cr plan C6 0.020 Cr plan C1* 0.020 # data_comp_Gr # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge Gr P P P 0.714 Gr O1P O OP -0.340 Gr O2P O OP -0.340 Gr O5* O OC2 -0.267 Gr C5* C CH2 0.066 Gr H5*1 H HCH2 0.005 Gr H5*2 H HCH2 0.005 Gr C4* C CH1 0.084 Gr H4* H HCH1 0.010 Gr O4* O O2 -0.193 Gr C1* C CH1 0.245 Gr H1* H HCH1 0.005 Gr N9 N NR5 -0.190 Gr C8 C CR15 0.184 Gr H8 H HCR5 0.030 Gr N7 N NRD5 -0.287 Gr C5 C CR56 -0.044 Gr C4 C CR56 0.245 Gr N3 N NRD6 -0.351 Gr C2 C CR6 0.421 Gr N2 N NH2 -0.379 Gr H21 H HNH2 0.164 Gr H22 H HNH2 0.164 Gr N1 N NR16 -0.373 Gr H1 H HNR6 0.170 Gr C6 C CR6 0.357 Gr O6 O O -0.229 Gr C2* C CH1 -0.043 Gr H2* H HCH1 0.010 Gr O2* O OH1 -0.256 Gr HO2* H HOH1 0.010 Gr C3* C CH1 0.081 Gr H3* H HCH1 0.005 Gr O3* O OC2 -0.267 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type Gr P n/a O5* START Gr O1P P . . Gr O2P P . . Gr O5* P C5* . Gr C5* O5* C4* . Gr H5*1 C5* . . Gr H5*2 C5* . . Gr C4* C5* C3* . Gr H4* C4* . . Gr O4* C4* C1* . Gr C1* O4* C2* . Gr H1* C1* . . Gr N9 C1* C8 . Gr C8 N9 N7 . Gr H8 C8 . . Gr N7 C8 C5 . Gr C5 N7 C4 . Gr C4 C5 N3 . Gr N3 C4 C2 . Gr C2 N3 N1 . Gr N2 C2 H22 . Gr H21 N2 . . Gr H22 N2 . . Gr N1 C2 C6 . Gr H1 N1 . . Gr C6 N1 O6 . Gr O6 C6 . . Gr C2* C1* O2* . Gr H2* C2* . . Gr O2* C2* HO2* . Gr HO2* O2* . . Gr C3* C4* O3* . Gr H3* C3* . . Gr O3* C3* . END Gr C2* C3* . ADD Gr N9 C4 . ADD Gr C6 C5 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd Gr P O5* coval 1.600 0.020 Gr P O1P coval 1.480 0.020 Gr P O2P coval 1.480 0.020 Gr C1* C2* coval 1.525 0.020 Gr C2* C3* coval 1.525 0.020 Gr C3* C4* coval 1.523 0.020 Gr C3* O3* coval 1.422 0.030 Gr C4* C5* coval 1.518 0.020 Gr C4* O4* coval 1.450 0.020 Gr O4* C1* coval 1.414 0.020 Gr C5* O5* coval 1.423 0.030 Gr C2* O2* coval 1.414 0.020 Gr C5* H5*1 coval 0.980 0.020 Gr C5* H5*2 coval 0.980 0.020 Gr C4* H4* coval 0.980 0.020 Gr C1* H1* coval 0.980 0.020 Gr C2* H2* coval 0.980 0.020 Gr O2* HO2* coval 0.980 0.020 Gr C3* H3* coval 0.980 0.020 Gr N1 C2 coval 1.375 0.020 Gr C2 N3 coval 1.327 0.020 Gr N3 C4 coval 1.355 0.020 Gr C4 C5 coval 1.377 0.020 Gr C5 C6 coval 1.415 0.020 Gr C6 N1 coval 1.393 0.020 Gr C5 N7 coval 1.389 0.020 Gr N7 C8 coval 1.304 0.020 Gr C8 N9 coval 1.374 0.020 Gr N9 C4 coval 1.377 0.020 Gr C2 N2 coval 1.341 0.020 Gr C6 O6 coval 1.239 0.020 Gr N9 C1* coval 1.460 0.020 Gr N1 H1 coval 0.980 0.020 Gr C8 H8 coval 0.980 0.020 Gr N2 H21 coval 0.980 0.020 Gr N2 H22 coval 0.980 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd Gr C6 N1 C2 124.900 3.000 Gr N1 C2 N3 124.000 3.000 Gr C2 N3 C4 111.800 3.000 Gr N3 C4 C5 128.400 3.000 Gr C4 C5 C6 119.100 3.000 Gr C5 C6 N1 111.700 3.000 Gr C4 C5 N7 110.800 3.000 Gr C5 N7 C8 104.200 3.000 Gr N7 C8 N9 113.500 3.000 Gr C8 N9 C4 106.000 3.000 Gr C1* N9 C4 127.000 3.000 Gr C1* N9 C8 127.000 3.000 Gr N9 C4 C5 105.600 3.000 Gr N3 C4 N9 126.000 3.000 Gr C6 C5 N7 130.100 3.000 Gr N1 C2 N2 116.300 3.000 Gr N3 C2 N2 119.700 3.000 Gr N1 C6 O6 120.000 3.000 Gr C5 C6 O6 128.300 3.000 Gr N9 C1* O4* 108.400 3.000 Gr N9 C1* C2* 113.500 3.000 Gr C6 N1 H1 117.600 3.000 Gr C2 N1 H1 117.600 3.000 Gr C2 N2 H21 120.000 3.000 Gr C2 N2 H22 120.000 3.000 Gr H21 N2 H22 120.000 3.000 Gr N9 C8 H8 123.300 3.000 Gr N7 C8 H8 123.300 3.000 Gr O4* C1* C2* 106.400 3.000 Gr C1* C2* C3* 101.600 3.000 Gr C2* C3* C4* 102.400 3.000 Gr C2* C3* O3* 111.500 3.000 Gr O3* C3* C4* 110.000 3.000 Gr C3* C4* C5* 114.900 3.000 Gr C3* C4* O4* 105.400 3.000 Gr O4* C4* C5* 109.400 3.000 Gr C4* O4* C1* 109.700 3.000 Gr C4* C5* O5* 110.800 3.000 Gr C5* O5* P 120.000 3.000 Gr O5* P O1P 109.000 3.000 Gr O1P P O2P 120.000 3.000 Gr O5* P O2P 108.000 3.000 Gr C1* C2* O2* 110.200 3.000 Gr O2* C2* C3* 112.400 3.000 Gr O5* C5* H5*1 109.000 3.000 Gr O5* C5* H5*2 109.000 3.000 Gr C4* C5* H5*1 109.000 3.000 Gr C4* C5* H5*2 109.000 3.000 Gr H5*1 C5* H5*2 109.000 3.000 Gr C5* C4* H4* 109.000 3.000 Gr O4* C4* H4* 109.000 3.000 Gr C3* C4* H4* 109.000 3.000 Gr O4* C1* H1* 109.000 3.000 Gr C2* C1* H1* 109.000 3.000 Gr N9 C1* H1* 109.000 3.000 Gr C1* C2* H2* 109.000 3.000 Gr O2* C2* H2* 109.000 3.000 Gr C2* O2* HO2* 109.000 3.000 Gr C4* C3* H3* 109.000 3.000 Gr C3* C2* H2* 109.000 3.000 Gr C2* C3* H3* 109.000 3.000 Gr O3* C3* H3* 109.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period Gr beta P O5* C5* C4* 170.000 25.000 3 Gr gamma O5* C5* C4* C3* 55.000 20.000 3 Gr delta C5* C4* C3* O3* 88.000 30.000 3 Gr nu0 C4* O4* C1* C2* 13.000 40.000 3 Gr nu1 O4* C1* C2* C3* -33.000 40.000 3 Gr nu4 C5* C4* O4* C1* 137.000 40.000 3 Gr chi O4* C1* N9 C8 30.000 40.000 2 Gr CONST_01 C1* N9 C8 N7 180.000 0.000 0 Gr CONST_02 N9 C8 N7 C5 0.000 0.000 0 Gr CONST_03 C8 N7 C5 C4 0.000 0.000 0 Gr CONST_04 N7 C5 C4 N3 180.000 0.000 0 Gr CONST_05 C5 C4 N3 C2 0.000 0.000 0 Gr CONST_06 C4 N3 C2 N1 0.000 0.000 0 Gr hh1 N3 C2 N2 H22 0.000 40.000 1 Gr CONST_07 N3 C2 N1 C6 0.000 0.000 0 Gr CONST_08 C2 N1 C6 C5 0.000 0.000 0 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign Gr chir_01 C3* C2* O3* C4* positiv Gr chir_02 C4* C3* O4* C5* positiv Gr chir_03 C1* N9 O4* C2* positiv Gr chir_04 C2* C1* O2* C3* positiv loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd Gr plan N1 0.020 Gr plan C2 0.020 Gr plan N2 0.020 Gr plan N3 0.020 Gr plan C4 0.020 Gr plan C5 0.020 Gr plan C6 0.020 Gr plan O6 0.020 Gr plan N7 0.020 Gr plan C8 0.020 Gr plan N9 0.020 Gr plan C1* 0.020 # data_comp_Ur # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge Ur P P P 0.714 Ur O1P O OP -0.340 Ur O2P O OP -0.340 Ur O5* O OC2 -0.267 Ur C5* C CH2 0.066 Ur H5*1 H HCH2 0.005 Ur H5*2 H HCH2 0.005 Ur C4* C CH1 0.084 Ur H4* H HCH1 0.010 Ur O4* O O2 -0.193 Ur C1* C CH1 0.245 Ur H1* H HCH1 0.005 Ur N1 N NR6 -0.283 Ur C2 C CR6 0.448 Ur O2 O O -0.247 Ur N3 N NR16 -0.379 Ur H3 H HNR6 0.173 Ur C4 C CR6 0.286 Ur O4 O O -0.197 Ur C5 C CR16 -0.122 Ur H5 H HCR6 0.020 Ur C6 C CR16 0.168 Ur H6 H HCR6 0.020 Ur C2* C CH1 -0.043 Ur H2* H HCH1 0.010 Ur O2* O OH1 -0.256 Ur HO2* H HOH1 0.010 Ur C3* C CH1 0.081 Ur H3* H HCH1 0.005 Ur O3* O OC2 -0.267 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type Ur P n/a O5* START Ur O1P P . . Ur O2P P . . Ur O5* P C5* . Ur C5* O5* C4* . Ur H5*1 C5* . . Ur H5*2 C5* . . Ur C4* C5* C3* . Ur H4* C4* . . Ur O4* C4* C1* . Ur C1* O4* C2* . Ur H1* C1* . . Ur N1 C1* C2 . Ur C2 N1 N3 . Ur O2 C2 . . Ur N3 C2 C4 . Ur H3 N3 . . Ur C4 N3 C5 . Ur O4 C4 . . Ur C5 C4 C6 . Ur H5 C5 . . Ur C6 C5 H6 . Ur H6 C6 . . Ur C2* C1* O2* . Ur H2* C2* . . Ur O2* C2* HO2* . Ur HO2* O2* . . Ur C3* C4* O3* . Ur H3* C3* . . Ur O3* C3* . END Ur C2* C3* . ADD Ur C6 N1 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd Ur P O5* coval 1.600 0.020 Ur P O1P coval 1.480 0.020 Ur P O2P coval 1.480 0.020 Ur C1* C2* coval 1.525 0.020 Ur C2* C3* coval 1.525 0.020 Ur C3* C4* coval 1.523 0.020 Ur C3* O3* coval 1.422 0.030 Ur C4* C5* coval 1.518 0.020 Ur C4* O4* coval 1.450 0.020 Ur O4* C1* coval 1.414 0.020 Ur C5* O5* coval 1.423 0.030 Ur C2* O2* coval 1.414 0.020 Ur C5* H5*1 coval 0.980 0.020 Ur C5* H5*2 coval 0.980 0.020 Ur C4* H4* coval 0.980 0.020 Ur C1* H1* coval 0.980 0.020 Ur C2* H2* coval 0.980 0.020 Ur O2* HO2* coval 0.980 0.020 Ur C3* H3* coval 0.980 0.020 Ur N1 C2 coval 1.379 0.020 Ur C2 N3 coval 1.373 0.020 Ur N3 C4 coval 1.383 0.020 Ur C4 C5 coval 1.440 0.020 Ur C5 C6 coval 1.338 0.020 Ur C6 N1 coval 1.380 0.020 Ur C2 O2 coval 1.218 0.020 Ur C4 O4 coval 1.227 0.020 Ur N1 C1* coval 1.490 0.030 Ur N3 H3 coval 0.980 0.020 Ur C5 H5 coval 0.980 0.020 Ur C6 H6 coval 0.980 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd Ur C6 N1 C2 121.300 3.000 Ur C1* N1 C2 119.350 3.000 Ur C1* N1 C6 119.350 3.000 Ur N1 C2 N3 114.800 3.000 Ur C2 N3 C4 127.000 3.000 Ur N3 C4 C5 114.800 3.000 Ur C4 C5 C6 119.200 3.000 Ur C5 C6 N1 122.800 3.000 Ur N1 C2 O2 123.200 3.000 Ur N3 C2 O2 122.000 3.000 Ur N3 C4 O4 119.800 3.000 Ur C5 C4 O4 125.400 3.000 Ur N1 C1* O4* 108.400 3.000 Ur N1 C1* C2* 113.500 3.000 Ur C2 N3 H3 116.500 3.000 Ur C4 N3 H3 116.500 3.000 Ur C4 C5 H5 121.200 3.000 Ur C6 C5 H5 121.200 3.000 Ur C5 C6 H6 118.600 3.000 Ur N1 C6 H6 118.600 3.000 Ur O4* C1* C2* 106.400 3.000 Ur C1* C2* C3* 101.600 3.000 Ur C2* C3* C4* 102.400 3.000 Ur C2* C3* O3* 111.500 3.000 Ur O3* C3* C4* 110.000 3.000 Ur C3* C4* C5* 114.900 3.000 Ur C3* C4* O4* 105.400 3.000 Ur O4* C4* C5* 109.400 3.000 Ur C4* O4* C1* 109.700 3.000 Ur C4* C5* O5* 110.800 3.000 Ur C5* O5* P 120.000 3.000 Ur O5* P O1P 109.000 3.000 Ur O1P P O2P 120.000 3.000 Ur O5* P O2P 108.000 3.000 Ur C1* C2* O2* 110.200 3.000 Ur O2* C2* C3* 112.400 3.000 Ur O5* C5* H5*1 109.000 3.000 Ur O5* C5* H5*2 109.000 3.000 Ur C4* C5* H5*1 109.000 3.000 Ur C4* C5* H5*2 109.000 3.000 Ur H5*1 C5* H5*2 109.000 3.000 Ur C5* C4* H4* 109.000 3.000 Ur O4* C4* H4* 109.000 3.000 Ur C3* C4* H4* 109.000 3.000 Ur O4* C1* H1* 109.000 3.000 Ur C2* C1* H1* 109.000 3.000 Ur N1 C1* H1* 109.000 3.000 Ur C1* C2* H2* 109.000 3.000 Ur O2* C2* H2* 109.000 3.000 Ur C2* O2* HO2* 109.000 3.000 Ur C4* C3* H3* 109.000 3.000 Ur C3* C2* H2* 109.000 3.000 Ur C2* C3* H3* 109.000 3.000 Ur O3* C3* H3* 109.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period Ur beta P O5* C5* C4* 170.000 25.000 3 Ur gamma O5* C5* C4* C3* 55.000 20.000 3 Ur delta C5* C4* C3* O3* 88.000 30.000 3 Ur nu0 C4* O4* C1* C2* 13.000 40.000 3 Ur nu1 O4* C1* C2* C3* -33.000 40.000 3 Ur nu4 C5* C4* O4* C1* 137.000 40.000 3 Ur chi O4* C1* N1 C2 30.000 40.000 2 Ur CONST_01 C1* N1 C2 N3 180.000 0.000 0 Ur CONST_02 N1 C2 N3 C4 0.000 0.000 0 Ur CONST_03 C2 N3 C4 C5 0.000 0.000 0 Ur CONST_04 N3 C4 C5 C6 0.000 0.000 0 Ur CONST_05 C4 C5 C6 N1 0.000 0.000 0 Ur hh1 C1* C2* O2* HO2* 0.000 40.000 2 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign Ur chir_01 C3* C2* O3* C4* positiv Ur chir_02 C4* C3* O4* C5* positiv Ur chir_03 C1* N1 O4* C2* positiv Ur chir_04 C2* C1* O2* C3* positiv loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd Ur plan N1 0.020 Ur plan C2 0.020 Ur plan O2 0.020 Ur plan N3 0.020 Ur plan C4 0.020 Ur plan O4 0.020 Ur plan C5 0.020 Ur plan C6 0.020 Ur plan C1* 0.020 # data_comp_YG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge YG P P P 0.000 YG O1P O OP 0.000 YG O2P O OP 0.000 YG O5* O O2 0.000 YG C5* C CH2 0.000 YG H5*1 H HCH2 0.000 YG H5*2 H HCH2 0.000 YG C4* C CH1 0.000 YG H4* H HCH1 0.000 YG O4* O O2 0.000 YG C1* C CH1 0.000 YG H1* H HCH1 0.000 YG N9 N NR5 0.000 YG C8 C CR15 0.000 YG H8 H HCR5 0.000 YG N7 N NRD5 0.000 YG C5 C CR56 0.000 YG C4 C CR56 0.000 YG N3 N NR6 0.000 YG C3 C CH3 0.000 YG H31 H HCH3 0.000 YG H32 H HCH3 0.000 YG H33 H HCH3 0.000 YG C2 C CR56 0.000 YG N2 N NR15 0.000 YG HN2 H HNR5 0.000 YG N1 N NR56 0.000 YG C6 C CR6 0.000 YG O6 O O 0.000 YG C12 C CR5 0.000 YG C11 C CR5 0.000 YG C10 C CH3 0.000 YG H101 H HCH3 0.000 YG H102 H HCH3 0.000 YG H103 H HCH3 0.000 YG C13 C CH2 0.000 YG H131 H HCH2 0.000 YG H132 H HCH2 0.000 YG C14 C CH2 0.000 YG H141 H HCH2 0.000 YG H142 H HCH2 0.000 YG C15 C CH1 0.000 YG H15 H HCH1 0.000 YG C16 C C 0.000 YG O18 O O2 0.000 YG C19 C CH3 0.000 YG H191 H HCH3 0.000 YG H192 H HCH3 0.000 YG H193 H HCH3 0.000 YG O17 O O 0.000 YG N20 N NH1 0.000 YG HN20 H HNH1 0.000 YG C21 C C 0.000 YG O22 O O 0.000 YG O23 O O2 0.000 YG C24 C CH3 0.000 YG H241 H HCH3 0.000 YG H242 H HCH3 0.000 YG H243 H HCH3 0.000 YG C2* C CH1 0.000 YG H2* H HCH1 0.000 YG O2* O O 0.000 YG C3* C CH1 0.000 YG H3* H HCH1 0.000 YG O3* O O 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type YG P n/a O5* START YG O1P P . . YG O2P P . . YG O5* P C5* . YG C5* O5* C4* . YG H5*1 C5* . . YG H5*2 C5* . . YG C4* C5* C3* . YG H4* C4* . . YG O4* C4* C1* . YG C1* O4* C2* . YG H1* C1* . . YG N9 C1* C8 . YG C8 N9 N7 . YG H8 C8 . . YG N7 C8 C5 . YG C5 N7 C4 . YG C4 C5 N3 . YG N3 C4 C2 . YG C3 N3 H33 . YG H31 C3 . . YG H32 C3 . . YG H33 C3 . . YG C2 N3 N1 . YG N2 C2 HN2 . YG HN2 N2 . . YG N1 C2 C12 . YG C6 N1 O6 . YG O6 C6 . . YG C12 N1 C13 . YG C11 C12 C10 . YG C10 C11 H103 . YG H101 C10 . . YG H102 C10 . . YG H103 C10 . . YG C13 C12 C14 . YG H131 C13 . . YG H132 C13 . . YG C14 C13 C15 . YG H141 C14 . . YG H142 C14 . . YG C15 C14 N20 . YG H15 C15 . . YG C16 C15 O17 . YG O18 C16 C19 . YG C19 O18 H193 . YG H191 C19 . . YG H192 C19 . . YG H193 C19 . . YG O17 C16 . . YG N20 C15 C21 . YG HN20 N20 . . YG C21 N20 O23 . YG O22 C21 . . YG O23 C21 C24 . YG C24 O23 H243 . YG H241 C24 . . YG H242 C24 . . YG H243 C24 . . YG C2* C1* O2* . YG H2* C2* . . YG O2* C2* . . YG C3* C4* O3* . YG H3* C3* . . YG O3* C3* . END YG C2* C3* . ADD YG N9 C4 . ADD YG C6 C5 . ADD YG N2 C11 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd YG O1P P coval 1.480 0.020 YG O2P P coval 1.480 0.020 YG O5* P coval 1.610 0.020 YG C5* O5* coval 1.410 0.020 YG C4* C5* coval 1.524 0.020 YG O4* C4* coval 1.410 0.020 YG C1* O4* coval 1.410 0.020 YG N9 C1* coval 1.475 0.020 YG C8 N9 coval 1.370 0.020 YG N7 C8 coval 1.350 0.020 YG C5 N7 coval 1.350 0.020 YG C4 C5 coval 1.390 0.020 YG N3 C4 coval 1.355 0.020 YG C3 N3 coval 1.500 0.020 YG C2 N3 coval 1.355 0.020 YG N2 C2 coval 1.350 0.020 YG N1 C2 coval 1.350 0.020 YG C6 N1 coval 1.350 0.020 YG O6 C6 coval 1.230 0.020 YG C12 N1 coval 1.365 0.020 YG C11 C12 coval 1.390 0.020 YG C10 C11 coval 1.500 0.020 YG C13 C12 coval 1.500 0.020 YG C14 C13 coval 1.524 0.020 YG C15 C14 coval 1.524 0.020 YG C16 C15 coval 1.500 0.020 YG O17 C16 coval 1.230 0.020 YG O18 C16 coval 1.250 0.020 YG C19 O18 coval 1.410 0.020 YG N20 C15 coval 1.450 0.020 YG C21 N20 coval 1.330 0.020 YG O22 C21 coval 1.230 0.020 YG O23 C21 coval 1.250 0.020 YG C24 O23 coval 1.410 0.020 YG C2* C1* coval 1.524 0.020 YG O2* C2* coval 1.410 0.020 YG C3* C4* coval 1.524 0.020 YG O3* C3* coval 1.410 0.020 YG H5*1 C5* coval 1.090 0.020 YG H5*2 C5* coval 1.090 0.020 YG H4* C4* coval 1.090 0.020 YG H1* C1* coval 1.090 0.020 YG H8 C8 coval 1.090 0.020 YG H31 C3 coval 1.090 0.020 YG H32 C3 coval 1.090 0.020 YG H33 C3 coval 1.090 0.020 YG HN2 N2 coval 1.040 0.020 YG H101 C10 coval 1.090 0.020 YG H102 C10 coval 1.090 0.020 YG H103 C10 coval 1.090 0.020 YG H131 C13 coval 1.090 0.020 YG H132 C13 coval 1.090 0.020 YG H141 C14 coval 1.090 0.020 YG H142 C14 coval 1.090 0.020 YG H15 C15 coval 1.090 0.020 YG H191 C19 coval 1.090 0.020 YG H192 C19 coval 1.090 0.020 YG H193 C19 coval 1.090 0.020 YG HN20 N20 coval 1.010 0.020 YG H241 C24 coval 1.090 0.020 YG H242 C24 coval 1.090 0.020 YG H243 C24 coval 1.090 0.020 YG H2* C2* coval 1.090 0.020 YG H3* C3* coval 1.090 0.020 YG N9 C4 coval 1.375 0.020 YG C5 C6 coval 1.390 0.020 YG N2 C11 coval 1.350 0.020 YG C2* C3* coval 1.524 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd YG O1P P O2P 119.900 3.000 YG O2P P O5* 108.200 3.000 YG P O5* C5* 120.500 3.000 YG O5* C5* H5*1 109.470 3.000 YG O5* C5* H5*2 109.470 3.000 YG O5* C5* C4* 109.470 3.000 YG H5*1 C5* H5*2 107.900 3.000 YG H5*2 C5* C4* 109.470 3.000 YG C5* C4* H4* 108.340 3.000 YG C5* C4* O4* 109.470 3.000 YG C5* C4* C3* 111.000 3.000 YG H4* C4* O4* 109.470 3.000 YG O4* C4* C3* 109.470 3.000 YG C4* O4* C1* 111.800 3.000 YG O4* C1* H1* 109.470 3.000 YG O4* C1* N9 109.470 3.000 YG O4* C1* C2* 109.470 3.000 YG H1* C1* N9 109.470 3.000 YG N9 C1* C2* 109.470 3.000 YG C1* N9 C8 126.000 3.000 YG C1* N9 C4 126.000 3.000 YG C8 N9 C4 108.000 3.000 YG N9 C8 H8 126.000 3.000 YG N9 C8 N7 108.000 3.000 YG H8 C8 N7 126.000 3.000 YG C8 N7 C5 108.000 3.000 YG N7 C5 C4 108.000 3.000 YG N7 C5 C6 132.000 3.000 YG C4 C5 C6 120.000 3.000 YG C5 C4 N3 120.000 3.000 YG C5 C4 N9 108.000 3.000 YG N3 C4 N9 132.000 3.000 YG C4 N3 C3 120.000 3.000 YG C4 N3 C2 120.000 3.000 YG C3 N3 C2 120.000 3.000 YG N3 C3 H31 109.470 3.000 YG N3 C3 H32 109.470 3.000 YG N3 C3 H33 109.470 3.000 YG H31 C3 H32 109.470 3.000 YG H32 C3 H33 109.470 3.000 YG N3 C2 N2 132.000 3.000 YG N3 C2 N1 120.000 3.000 YG N2 C2 N1 108.000 3.000 YG C2 N2 HN2 126.000 3.000 YG C2 N2 C11 108.000 3.000 YG HN2 N2 C11 126.000 3.000 YG C2 N1 C6 120.000 3.000 YG C2 N1 C12 108.000 3.000 YG C6 N1 C12 132.000 3.000 YG N1 C6 O6 120.000 3.000 YG N1 C6 C5 120.000 3.000 YG O6 C6 C5 120.000 3.000 YG N1 C12 C11 108.000 3.000 YG N1 C12 C13 126.000 3.000 YG C11 C12 C13 126.000 3.000 YG C12 C11 C10 126.000 3.000 YG C12 C11 N2 108.000 3.000 YG C10 C11 N2 108.000 3.000 YG C11 C10 H101 109.470 3.000 YG C11 C10 H102 109.470 3.000 YG C11 C10 H103 109.470 3.000 YG H101 C10 H102 109.470 3.000 YG H102 C10 H103 109.470 3.000 YG C12 C13 H131 109.470 3.000 YG C12 C13 H132 109.470 3.000 YG C12 C13 C14 109.470 3.000 YG H131 C13 H132 107.900 3.000 YG H132 C13 C14 109.470 3.000 YG C13 C14 H141 109.470 3.000 YG C13 C14 H142 109.470 3.000 YG C13 C14 C15 111.000 3.000 YG H141 C14 H142 107.900 3.000 YG H142 C14 C15 109.470 3.000 YG C14 C15 H15 108.340 3.000 YG C14 C15 C16 109.470 3.000 YG C14 C15 N20 110.000 3.000 YG H15 C15 C16 108.810 3.000 YG C16 C15 N20 111.600 3.000 YG C15 C16 O18 120.000 3.000 YG C15 C16 O17 120.500 3.000 YG O18 C16 O17 119.000 3.000 YG C16 O18 C19 120.000 3.000 YG O18 C19 H191 109.470 3.000 YG O18 C19 H192 109.470 3.000 YG O18 C19 H193 109.470 3.000 YG H191 C19 H192 109.470 3.000 YG H192 C19 H193 109.470 3.000 YG C15 N20 HN20 118.500 3.000 YG C15 N20 C21 121.500 3.000 YG HN20 N20 C21 120.000 3.000 YG N20 C21 O22 123.000 3.000 YG N20 C21 O23 118.000 3.000 YG O22 C21 O23 119.000 3.000 YG C21 O23 C24 120.000 3.000 YG O23 C24 H241 109.470 3.000 YG O23 C24 H242 109.470 3.000 YG O23 C24 H243 109.470 3.000 YG H241 C24 H242 109.470 3.000 YG H242 C24 H243 109.470 3.000 YG C1* C2* H2* 108.340 3.000 YG C1* C2* O2* 109.470 3.000 YG C1* C2* C3* 111.000 3.000 YG H2* C2* O2* 109.470 3.000 YG H2* C2* C3* 108.340 3.000 YG O2* C2* C3* 109.470 3.000 YG C4* C3* H3* 108.340 3.000 YG C4* C3* O3* 109.470 3.000 YG C4* C3* C2* 111.000 3.000 YG H3* C3* O3* 109.470 3.000 YG H3* C3* C2* 108.340 3.000 YG O3* C3* C2* 109.470 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period YG beta P O5* C5* C4* 171.000 20.000 1 YG gamma O5* C5* C4* C3* -140.000 20.000 1 YG nu4 C5* C4* O4* C1* 116.000 20.000 1 YG nu0 C4* O4* C1* C2* 24.000 20.000 1 YG chi O4* C1* N9 C8 11.000 20.000 1 YG CONST_01 C1* N9 C8 N7 180.000 0.000 0 YG CONST_02 N9 C8 N7 C5 0.000 0.000 0 YG CONST_03 C8 N7 C5 C4 0.000 0.000 0 YG CONST_04 N7 C5 C4 N3 180.000 0.000 0 YG CONST_05 C5 C4 N3 C2 0.000 0.000 0 YG var_1 C4 N3 C3 H33 0.000 20.000 1 YG CONST_06 C4 N3 C2 N1 0.000 0.000 0 YG CONST_07 N3 C2 N2 C11 180.000 0.000 0 YG CONST_08 N3 C2 N1 C12 180.000 0.000 0 YG CONST_09 C2 N1 C6 O6 180.000 0.000 0 YG CONST_10 C2 N1 C12 C13 180.000 0.000 0 YG CONST_11 N1 C12 C11 C10 180.000 0.000 0 YG var_2 C12 C11 C10 H103 0.000 20.000 1 YG var_3 N1 C12 C13 C14 -120.000 20.000 1 YG var_4 C12 C13 C14 C15 -120.000 20.000 1 YG var_5 C13 C14 C15 N20 60.000 20.000 1 YG var_6 C14 C15 C16 O17 -100.000 20.000 1 YG var_7 C15 C16 O18 C19 180.000 20.000 1 YG var_8 C16 O18 C19 H193 0.000 20.000 1 YG var_9 C14 C15 N20 C21 180.000 20.000 1 YG var_10 C15 N20 C21 O23 180.000 20.000 2 YG var_11 N20 C21 O23 C24 180.000 20.000 1 YG var_12 C21 O23 C24 H243 0.000 20.000 1 YG nu1 O4* C1* C2* O2* 88.000 20.000 1 YG delta C5* C4* C3* O3* 100.000 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign YG chir_01 C4* C5* O4* C3* negativ YG chir_02 C3* C4* O3* C2* negativ YG chir_03 C2* C3* O2* C1* negativ YG chir_04 C1* O4* C2* N9 positiv YG chir_05 C15 C14 C16 N20 positiv loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd YG plan1 N9 0.020 YG plan1 C8 0.020 YG plan1 N7 0.020 YG plan1 C5 0.020 YG plan1 C6 0.020 YG plan1 N1 0.020 YG plan1 C2 0.020 YG plan1 N2 0.020 YG plan1 N3 0.020 YG plan1 C4 0.020 YG plan1 C11 0.020 YG plan1 C12 0.020 YG plan1 C1* 0.020 YG plan1 O6 0.020 YG plan1 C3 0.020 YG plan1 C10 0.020 YG plan1 C13 0.020 YG plan2 C16 0.020 YG plan2 C15 0.020 YG plan2 O17 0.020 YG plan2 O18 0.020 YG plan3 C21 0.020 YG plan3 N20 0.020 YG plan3 O22 0.020 YG plan3 O23 0.020 # data_comp_PSU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PSU P P P 0.000 PSU O1P O OP 0.000 PSU O2P O OP 0.000 PSU O5* O O2 0.000 PSU C5* C CH2 0.000 PSU H5*1 H HCH2 0.000 PSU H5*2 H HCH2 0.000 PSU C4* C CH1 0.000 PSU H4* H HCH1 0.000 PSU O4* O O2 0.000 PSU C1* C CH1 0.000 PSU H1* H HCH1 0.000 PSU C5 C CR6 0.000 PSU C4 C CR6 0.000 PSU O4 O O 0.000 PSU N3 N NR16 0.000 PSU HN3 H HNR6 0.000 PSU C2 C CR6 0.000 PSU O2 O O 0.000 PSU N1 N NR16 0.000 PSU HN1 H HNR6 0.000 PSU C6 C CR16 0.000 PSU H6 H HCR6 0.000 PSU C2* C CH1 0.000 PSU H2* H HCH1 0.000 PSU O2* O O 0.000 PSU C3* C CH1 0.000 PSU H3* H HCH1 0.000 PSU O3* O O 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type PSU P n/a O5* START PSU O1P P . . PSU O2P P . . PSU O5* P C5* . PSU C5* O5* C4* . PSU H5*1 C5* . . PSU H5*2 C5* . . PSU C4* C5* C3* . PSU H4* C4* . . PSU O4* C4* C1* . PSU C1* O4* C2* . PSU H1* C1* . . PSU C5 C1* C4 . PSU C4 C5 N3 . PSU O4 C4 . . PSU N3 C4 C2 . PSU HN3 N3 . . PSU C2 N3 N1 . PSU O2 C2 . . PSU N1 C2 C6 . PSU HN1 N1 . . PSU C6 N1 H6 . PSU H6 C6 . . PSU C2* C1* O2* . PSU H2* C2* . . PSU O2* C2* . . PSU C3* C4* O3* . PSU H3* C3* . . PSU O3* C3* . END PSU C2* C3* . ADD PSU C5 C6 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd PSU O1P P coval 1.480 0.020 PSU O2P P coval 1.480 0.020 PSU O5* P coval 1.610 0.020 PSU C5* O5* coval 1.410 0.020 PSU C4* C5* coval 1.524 0.020 PSU O4* C4* coval 1.410 0.020 PSU C1* O4* coval 1.410 0.020 PSU C5 C1* coval 1.500 0.020 PSU C4 C5 coval 1.390 0.020 PSU O4 C4 coval 1.230 0.020 PSU N3 C4 coval 1.380 0.020 PSU C2 N3 coval 1.380 0.020 PSU O2 C2 coval 1.230 0.020 PSU N1 C2 coval 1.380 0.020 PSU C6 N1 coval 1.350 0.020 PSU C2* C1* coval 1.524 0.020 PSU O2* C2* coval 1.410 0.020 PSU C3* C4* coval 1.524 0.020 PSU O3* C3* coval 1.410 0.020 PSU H5*1 C5* coval 1.090 0.020 PSU H5*2 C5* coval 1.090 0.020 PSU H4* C4* coval 1.090 0.020 PSU H1* C1* coval 1.090 0.020 PSU HN3 N3 coval 1.040 0.020 PSU HN1 N1 coval 1.040 0.020 PSU H6 C6 coval 1.090 0.020 PSU H2* C2* coval 1.090 0.020 PSU H3* C3* coval 1.090 0.020 PSU C5 C6 coval 1.390 0.020 PSU C2* C3* coval 1.524 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd PSU O1P P O2P 119.900 3.000 PSU O2P P O5* 108.200 3.000 PSU P O5* C5* 120.500 3.000 PSU O5* C5* H5*1 109.470 3.000 PSU O5* C5* H5*2 109.470 3.000 PSU O5* C5* C4* 109.470 3.000 PSU H5*1 C5* H5*2 107.900 3.000 PSU H5*2 C5* C4* 109.470 3.000 PSU C5* C4* H4* 108.340 3.000 PSU C5* C4* O4* 109.470 3.000 PSU C5* C4* C3* 111.000 3.000 PSU H4* C4* O4* 109.470 3.000 PSU O4* C4* C3* 109.470 3.000 PSU C4* O4* C1* 111.800 3.000 PSU O4* C1* H1* 109.470 3.000 PSU O4* C1* C5 109.470 3.000 PSU O4* C1* C2* 109.470 3.000 PSU H1* C1* C5 109.470 3.000 PSU C5 C1* C2* 109.470 3.000 PSU C1* C5 C4 120.000 3.000 PSU C1* C5 C6 120.000 3.000 PSU C4 C5 C6 120.000 3.000 PSU C5 C4 O4 120.000 3.000 PSU C5 C4 N3 120.000 3.000 PSU O4 C4 N3 120.000 3.000 PSU C4 N3 HN3 120.000 3.000 PSU C4 N3 C2 120.000 3.000 PSU HN3 N3 C2 120.000 3.000 PSU N3 C2 O2 120.000 3.000 PSU N3 C2 N1 120.000 3.000 PSU O2 C2 N1 120.000 3.000 PSU C2 N1 HN1 120.000 3.000 PSU C2 N1 C6 120.000 3.000 PSU HN1 N1 C6 120.000 3.000 PSU N1 C6 H6 120.000 3.000 PSU N1 C6 C5 120.000 3.000 PSU H6 C6 C5 120.000 3.000 PSU C1* C2* H2* 108.340 3.000 PSU C1* C2* O2* 109.470 3.000 PSU C1* C2* C3* 111.000 3.000 PSU H2* C2* O2* 109.470 3.000 PSU H2* C2* C3* 108.340 3.000 PSU O2* C2* C3* 109.470 3.000 PSU C4* C3* H3* 108.340 3.000 PSU C4* C3* O3* 109.470 3.000 PSU C4* C3* C2* 111.000 3.000 PSU H3* C3* O3* 109.470 3.000 PSU H3* C3* C2* 108.340 3.000 PSU O3* C3* C2* 109.470 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period PSU beta P O5* C5* C4* 137.000 20.000 1 PSU gamma O5* C5* C4* C3* 7.000 20.000 1 PSU nu4 C5* C4* O4* C1* 150.000 20.000 1 PSU nu0 C4* O4* C1* C2* 0.000 20.000 1 PSU chi O4* C1* C5 C4 -160.000 20.000 1 PSU CONST_01 C1* C5 C4 N3 180.000 0.000 0 PSU CONST_02 C5 C4 N3 C2 0.000 0.000 0 PSU CONST_03 C4 N3 C2 N1 0.000 0.000 0 PSU CONST_04 N3 C2 N1 C6 0.000 0.000 0 PSU CONST_05 C2 N1 C6 C5 0.000 0.000 0 PSU nu1 O4* C1* C2* O2* 90.000 20.000 1 PSU delta C5* C4* C3* O3* 80.000 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign PSU chir_01 C4* C5* O4* C3* negativ PSU chir_02 C3* C4* O3* C2* negativ PSU chir_03 C2* C3* O2* C1* negativ PSU chir_04 C1* O4* C2* C5 positiv loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd PSU plan1 N1 0.020 PSU plan1 C2 0.020 PSU plan1 N3 0.020 PSU plan1 C4 0.020 PSU plan1 C5 0.020 PSU plan1 C6 0.020 PSU plan1 O2 0.020 PSU plan1 O4 0.020 PSU plan1 C1* 0.020 # data_comp_Ir # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge Ir P P P 0.000 Ir O1P O OP 0.000 Ir O2P O OP 0.000 Ir O5* O O2 0.000 Ir C5* C CH2 0.000 Ir H5*1 H HCH2 0.000 Ir H5*2 H HCH2 0.000 Ir C4* C CH1 0.000 Ir H4* H HCH1 0.000 Ir O4* O O2 0.000 Ir C1* C CH1 0.000 Ir H1* H HCH1 0.000 Ir N9 N NR5 0.000 Ir C8 C CR15 0.000 Ir H8 H HCR5 0.000 Ir N7 N NRD5 0.000 Ir C5 C CR56 0.000 Ir C4 C CR56 0.000 Ir N3 N NR16 0.000 Ir HN3 H HNR6 0.000 Ir C2 C CR16 0.000 Ir H2 H HCR6 0.000 Ir N1 N NR16 0.000 Ir HN1 H HNR6 0.000 Ir C6 C CR6 0.000 Ir O6 O O 0.000 Ir C2* C CH1 0.000 Ir H2* H HCH1 0.000 Ir O2* O O 0.000 Ir C3* C CH1 0.000 Ir H3* H HCH1 0.000 Ir O3* O O 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type Ir P n/a O5* START Ir O1P P . . Ir O2P P . . Ir O5* P C5* . Ir C5* O5* C4* . Ir H5*1 C5* . . Ir H5*2 C5* . . Ir C4* C5* C3* . Ir H4* C4* . . Ir O4* C4* C1* . Ir C1* O4* C2* . Ir H1* C1* . . Ir N9 C1* C8 . Ir C8 N9 N7 . Ir H8 C8 . . Ir N7 C8 C5 . Ir C5 N7 C4 . Ir C4 C5 N3 . Ir N3 C4 C2 . Ir HN3 N3 . . Ir C2 N3 N1 . Ir H2 C2 . . Ir N1 C2 C6 . Ir HN1 N1 . . Ir C6 N1 O6 . Ir O6 C6 . . Ir C2* C1* O2* . Ir H2* C2* . . Ir O2* C2* . . Ir C3* C4* O3* . Ir H3* C3* . . Ir O3* C3* . END Ir C2* C3* . ADD Ir N9 C4 . ADD Ir C6 C5 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd Ir O1P P coval 1.480 0.020 Ir O2P P coval 1.480 0.020 Ir O5* P coval 1.610 0.020 Ir C5* O5* coval 1.410 0.020 Ir C4* C5* coval 1.524 0.020 Ir O4* C4* coval 1.410 0.020 Ir C1* O4* coval 1.410 0.020 Ir N9 C1* coval 1.475 0.020 Ir C8 N9 coval 1.370 0.020 Ir N7 C8 coval 1.350 0.020 Ir C5 N7 coval 1.350 0.020 Ir C4 C5 coval 1.390 0.020 Ir N3 C4 coval 1.355 0.020 Ir C2 N3 coval 1.355 0.020 Ir N1 C2 coval 1.355 0.020 Ir C6 N1 coval 1.380 0.020 Ir O6 C6 coval 1.230 0.020 Ir C2* C1* coval 1.524 0.020 Ir O2* C2* coval 1.410 0.020 Ir C3* C4* coval 1.524 0.020 Ir O3* C3* coval 1.410 0.020 Ir H5*1 C5* coval 1.090 0.020 Ir H5*2 C5* coval 1.090 0.020 Ir H4* C4* coval 1.090 0.020 Ir H1* C1* coval 1.090 0.020 Ir H8 C8 coval 1.090 0.020 Ir HN3 N3 coval 1.040 0.020 Ir H2 C2 coval 1.090 0.020 Ir HN1 N1 coval 1.040 0.020 Ir H2* C2* coval 1.090 0.020 Ir H3* C3* coval 1.090 0.020 Ir N9 C4 coval 1.375 0.020 Ir C5 C6 coval 1.390 0.020 Ir C2* C3* coval 1.524 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd Ir O1P P O2P 119.900 3.000 Ir O2P P O5* 108.200 3.000 Ir P O5* C5* 120.500 3.000 Ir O5* C5* H5*1 109.470 3.000 Ir O5* C5* H5*2 109.470 3.000 Ir O5* C5* C4* 109.470 3.000 Ir H5*1 C5* H5*2 107.900 3.000 Ir H5*2 C5* C4* 109.470 3.000 Ir C5* C4* H4* 108.340 3.000 Ir C5* C4* O4* 109.470 3.000 Ir C5* C4* C3* 111.000 3.000 Ir H4* C4* O4* 109.470 3.000 Ir O4* C4* C3* 109.470 3.000 Ir C4* O4* C1* 111.800 3.000 Ir O4* C1* H1* 109.470 3.000 Ir O4* C1* N9 109.470 3.000 Ir O4* C1* C2* 109.470 3.000 Ir H1* C1* N9 109.470 3.000 Ir N9 C1* C2* 109.470 3.000 Ir C1* N9 C8 126.000 3.000 Ir C1* N9 C4 126.000 3.000 Ir C8 N9 C4 108.000 3.000 Ir N9 C8 H8 126.000 3.000 Ir N9 C8 N7 108.000 3.000 Ir H8 C8 N7 126.000 3.000 Ir C8 N7 C5 108.000 3.000 Ir N7 C5 C4 108.000 3.000 Ir N7 C5 C6 132.000 3.000 Ir C4 C5 C6 120.000 3.000 Ir C5 C4 N3 120.000 3.000 Ir C5 C4 N9 108.000 3.000 Ir N3 C4 N9 132.000 3.000 Ir C4 N3 HN3 120.000 3.000 Ir C4 N3 C2 120.000 3.000 Ir HN3 N3 C2 120.000 3.000 Ir N3 C2 H2 120.000 3.000 Ir N3 C2 N1 120.000 3.000 Ir H2 C2 N1 120.000 3.000 Ir C2 N1 HN1 120.000 3.000 Ir C2 N1 C6 120.000 3.000 Ir HN1 N1 C6 120.000 3.000 Ir N1 C6 O6 120.000 3.000 Ir N1 C6 C5 120.000 3.000 Ir O6 C6 C5 120.000 3.000 Ir C1* C2* H2* 108.340 3.000 Ir C1* C2* O2* 109.470 3.000 Ir C1* C2* C3* 111.000 3.000 Ir H2* C2* O2* 109.470 3.000 Ir H2* C2* C3* 108.340 3.000 Ir O2* C2* C3* 109.470 3.000 Ir C4* C3* H3* 108.340 3.000 Ir C4* C3* O3* 109.470 3.000 Ir C4* C3* C2* 111.000 3.000 Ir H3* C3* O3* 109.470 3.000 Ir H3* C3* C2* 108.340 3.000 Ir O3* C3* C2* 109.470 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period Ir beta P O5* C5* C4* 108.000 20.000 1 Ir gamma O5* C5* C4* C3* 35.000 20.000 1 Ir nu4 C5* C4* O4* C1* 148.000 20.000 1 Ir nu0 C4* O4* C1* C2* 0.000 20.000 1 Ir chi O4* C1* N9 C8 0.000 20.000 1 Ir CONST_01 C1* N9 C8 N7 180.000 0.000 0 Ir CONST_02 N9 C8 N7 C5 0.000 0.000 0 Ir CONST_03 C8 N7 C5 C4 0.000 0.000 0 Ir CONST_04 N7 C5 C4 N3 180.000 0.000 0 Ir CONST_05 C5 C4 N3 C2 0.000 0.000 0 Ir CONST_06 C4 N3 C2 N1 0.000 0.000 0 Ir CONST_07 N3 C2 N1 C6 0.000 0.000 0 Ir CONST_08 C2 N1 C6 O6 180.000 0.000 0 Ir nu1 O4* C1* C2* O2* 90.000 20.000 1 Ir delta C5* C4* C3* O3* 80.000 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign Ir chir_01 C4* C5* O4* C3* negativ Ir chir_02 C1* O4* C2* N9 positiv Ir chir_03 C3* C4* C2* O3* positiv Ir chir_04 C2* C1* C3* O2* negativ loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd Ir plan1 N9 0.020 Ir plan1 C8 0.020 Ir plan1 N7 0.020 Ir plan1 C5 0.020 Ir plan1 C6 0.020 Ir plan1 N1 0.020 Ir plan1 C2 0.020 Ir plan1 N3 0.020 Ir plan1 C4 0.020 Ir plan1 C1* 0.020 Ir plan1 O6 0.020 # ----------------------------------------------------------------------