# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 13:05:11 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: N-[4-methyl-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1csc(NC(=O)CN2C(=O)CCc3ccccc23)c1c4[nH]ncn4
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 932  932  N-[4-methyl-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide  ligand  43  26  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_932
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 932  C1    C  CR6   0   0.367  -3.1789   0.4938   0.2502
 932  N2    N  NT    0  -0.571  -2.6413   0.8394  -1.0086
 932  C3    C  C     0   0.537  -3.3925   0.8400  -2.1565
 932  C4    C  CH2   0  -0.585  -4.8422   0.4750  -1.9852
 932  C5    C  CH2   0  -0.495  -5.0079  -0.6495  -0.9776
 932  C6    C  CR6   0   0.067  -4.3597  -0.2524   0.3110
 932  C7    C  CR16  0  -0.314  -2.5394   0.8673   1.4294
 932  C8    C  CR16  0  -0.262  -3.0703   0.5005   2.6587
 932  C9    C  CR16  0  -0.257  -4.2444  -0.2316   2.7262
 932  C10   C  CR16  0  -0.330  -4.8815  -0.5985   1.5483
 932  C11   C  CH2   0  -0.504  -1.2358   1.1326  -1.1037
 932  C12   C  C     0   0.555  -0.4060  -0.1052  -0.8224
 932  O13   O  O     0  -0.439  -0.8274  -1.2329  -0.9846
 932  N14   N  NH1   0  -0.731   0.8580   0.1539  -0.4141
 932  C15   C  CR5   0   0.061   1.8173  -0.8061  -0.1948
 932  S16   S  S2    0   0.267   1.5043  -2.4878  -0.3639
 932  C17   C  CR15  0  -0.559   3.1277  -2.8619   0.0656
 932  C18   C  CR5   0   0.202   3.8825  -1.7662   0.3279
 932  C19   C  CR5   0   0.011   3.1224  -0.5549   0.1795
 932  C20   C  CR5   0   0.522   3.5968   0.7989   0.3804
 932  N21   N  NR15  0  -0.507   4.8364   1.1807   0.7151
 932  N22   N  N     0  -0.249   4.9175   2.5112   0.8139
 932  C23   C  CR15  0   0.005   3.7003   2.8978   0.5302
 932  N24   N  N     0  -0.541   2.8506   1.8891   0.2569
 932  C25   C  CH3   0  -0.795   5.3252  -1.8474   0.7130
 932  O26   O  O     0  -0.464  -2.9147   1.1361  -3.2360
 932  H4    H  HCH2  0   0.283  -5.3810   1.3659  -1.6449
 932  H4A   H  HCH2  0   0.281  -5.2424   0.2066  -2.9614
 932  H5    H  HCH2  0   0.271  -6.0635  -0.8754  -0.8287
 932  H5A   H  HCH2  0   0.263  -4.5403  -1.5620  -1.3625
 932  H7    H  HCR6  0   0.270  -1.6316   1.4543   1.4167
 932  H8    H  HCR6  0   0.261  -2.5587   0.7983   3.5644
 932  H9    H  HCR6  0   0.256  -4.6631  -0.5117   3.6834
 932  H10   H  HCR6  0   0.254  -5.7999  -1.1724   1.5862
 932  H11   H  HCH2  0   0.336  -1.0184   1.4528  -2.1231
 932  H11A  H  HCH2  0   0.295  -0.9491   1.9665  -0.4598
 932  HN14  H  HNH1  0   0.439   1.1852   1.1125  -0.2693
 932  H17   H  HCR5  0   0.295   3.4457  -3.8928   0.1019
 932  H23   H  HCR5  0   0.279   3.4108   3.9370   0.5196
 932  H25   H  HCH3  0   0.254   5.9700  -1.3555  -0.0188
 932  H25A  H  HCH3  0   0.253   5.5169  -1.4005   1.6908
 932  H25B  H  HCH3  0   0.276   5.6440  -2.8864   0.7711
 932  HN21  H  HNR5  0   0.442   5.6534   0.6155   0.8855

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
_chem_comp_bond.value_dist_neutron
 932  N2   C1    single    1.412  0.020  1.412
 932  C1   C6    aromatic  1.398  0.020  1.398
 932  C1   C7    aromatic  1.393  0.020  1.393
 932  C3   N2    single    1.372  0.020  1.372
 932  N2   C11   single    1.439  0.020  1.439
 932  O26  C3    double    1.217  0.020  1.217
 932  C4   C3    single    1.505  0.020  1.505
 932  C4   C5    single    1.519  0.020  1.519
 932  C4   H4    single    0.970  0.020  1.090
 932  C4   H4A   single    0.970  0.020  1.090
 932  C5   C6    single    1.496  0.020  1.496
 932  C5   H5    single    0.970  0.020  1.090
 932  C5   H5A   single    0.970  0.020  1.090
 932  C6   C10   aromatic  1.387  0.020  1.387
 932  C7   C8    aromatic  1.388  0.020  1.388
 932  C7   H7    single    0.930  0.020  1.080
 932  C8   C9    aromatic  1.385  0.020  1.385
 932  C8   H8    single    0.930  0.020  1.080
 932  C10  C9    aromatic  1.389  0.020  1.389
 932  C9   H9    single    0.930  0.020  1.080
 932  C10  H10   single    0.930  0.020  1.080
 932  C12  C11   single    1.517  0.020  1.517
 932  C11  H11   single    0.970  0.020  1.090
 932  C11  H11A  single    0.970  0.020  1.090
 932  N14  C12   single    1.353  0.020  1.353
 932  C12  O13   double    1.215  0.020  1.215
 932  C15  N14   single    1.375  0.020  1.375
 932  N14  HN14  single    0.860  0.020  1.020
 932  C19  C15   aromatic  1.381  0.020  1.381
 932  C15  S16   aromatic  1.719  0.020  1.719
 932  C17  S16   aromatic  1.720  0.020  1.720
 932  C18  C17   aromatic  1.356  0.020  1.356
 932  C17  H17   single    0.930  0.020  1.080
 932  C25  C18   single    1.495  0.020  1.495
 932  C18  C19   aromatic  1.438  0.020  1.438
 932  C20  C19   single    1.449  0.020  1.449
 932  N21  C20   aromatic  1.340  0.020  1.340
 932  C20  N24   aromatic  1.327  0.020  1.327
 932  N22  N21   aromatic  1.337  0.020  1.337
 932  N22  C23   aromatic  1.308  0.020  1.308
 932  C23  N24   aromatic  1.347  0.020  1.347
 932  C23  H23   single    0.930  0.020  1.080
 932  C25  H25   single    0.970  0.020  1.090
 932  C25  H25A  single    0.970  0.020  1.090
 932  C25  H25B  single    0.970  0.020  1.090
 932  N21  HN21  single    0.860  0.020  1.020

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
 932  C7    C1   C6    119.61  3.000
 932  C7    C1   N2    120.97  3.000
 932  C6    C1   N2    119.41  3.000
 932  C11   N2   C3    118.65  3.000
 932  C11   N2   C1    118.74  3.000
 932  C3    N2   C1    122.52  3.000
 932  O26   C3   C4    122.56  3.000
 932  C4    C3   N2    115.61  3.000
 932  O26   C3   N2    121.83  3.000
 932  H4A   C4   H4    107.36  3.000
 932  H4A   C4   C5    111.85  3.000
 932  H4    C4   C5    110.02  3.000
 932  H4A   C4   C3    108.18  3.000
 932  H4    C4   C3    108.18  3.000
 932  C5    C4   C3    111.11  3.000
 932  H5A   C5   H5    106.79  3.000
 932  H5A   C5   C6    109.80  3.000
 932  H5    C5   C6    110.92  3.000
 932  H5A   C5   C4    109.70  3.000
 932  H5    C5   C4    110.47  3.000
 932  C6    C5   C4    109.12  3.000
 932  C10   C6   C5    122.63  3.000
 932  C10   C6   C1    119.33  3.000
 932  C5    C6   C1    118.04  3.000
 932  H7    C7   C8    118.36  3.000
 932  H7    C7   C1    121.42  3.000
 932  C8    C7   C1    120.22  3.000
 932  H8    C8   C9    120.36  3.000
 932  H8    C8   C7    119.19  3.000
 932  C9    C8   C7    120.45  3.000
 932  H9    C9   C10   120.31  3.000
 932  H9    C9   C8    120.53  3.000
 932  C10   C9   C8    119.16  3.000
 932  H10   C10  C9    119.94  3.000
 932  H10   C10  C6    118.84  3.000
 932  C9    C10  C6    121.22  3.000
 932  H11A  C11  H11   105.95  3.000
 932  H11A  C11  C12   111.73  3.000
 932  H11   C11  C12   107.70  3.000
 932  H11A  C11  N2    111.91  3.000
 932  H11   C11  N2    108.44  3.000
 932  C12   C11  N2    110.85  3.000
 932  N14   C12  O13   122.82  3.000
 932  O13   C12  C11   122.90  3.000
 932  N14   C12  C11   114.25  3.000
 932  HN14  N14  C15   114.11  3.000
 932  HN14  N14  C12   121.38  3.000
 932  C15   N14  C12   124.48  3.000
 932  C19   C15  S16   112.13  3.000
 932  S16   C15  N14   122.72  3.000
 932  C19   C15  N14   125.15  3.000
 932  C17   S16  C15    90.94  3.000
 932  H17   C17  C18   126.95  3.000
 932  H17   C17  S16   119.60  3.000
 932  C18   C17  S16   113.44  3.000
 932  C25   C18  C19   125.62  3.000
 932  C19   C18  C17   111.50  3.000
 932  C25   C18  C17   122.88  3.000
 932  C20   C19  C18   126.87  3.000
 932  C20   C19  C15   121.14  3.000
 932  C18   C19  C15   111.99  3.000
 932  N24   C20  N21   108.02  3.000
 932  N24   C20  C19   124.81  3.000
 932  N21   C20  C19   127.16  3.000
 932  HN21  N21  N22   119.77  3.000
 932  HN21  N21  C20   129.23  3.000
 932  N22   N21  C20   111.00  3.000
 932  C23   N22  N21   102.81  3.000
 932  H23   C23  N24   123.37  3.000
 932  H23   C23  N22   122.44  3.000
 932  N24   C23  N22   114.18  3.000
 932  C23   N24  C20   103.99  3.000
 932  H25B  C25  H25A  106.95  3.000
 932  H25B  C25  H25   107.02  3.000
 932  H25A  C25  H25   108.18  3.000
 932  H25B  C25  C18   110.38  3.000
 932  H25A  C25  C18   112.20  3.000
 932  H25   C25  C18   111.87  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
 932  CONST_01  C9    C10  C6   C1      0.00   0.0  0
 932  CONST_02  C9    C8   C7   C1      0.00   0.0  0
 932  CONST_03  C8    C7   C1   C6      0.00   0.0  0
 932  CONST_04  C8    C9   C10  C6      0.00   0.0  0
 932  CONST_05  C10   C6   C1   C7      0.00   0.0  0
 932  CONST_06  C10   C9   C8   C7      0.00   0.0  0
 932  CONST_07  C17   C18  C19  C15     0.00   0.0  0
 932  CONST_08  N21   C20  C19  C15   180.00   0.0  0
 932  CONST_09  N24   C20  C19  C15     0.00   0.0  0
 932  CONST_10  C18   C17  S16  C15     0.00   0.0  0
 932  CONST_11  C18   C19  C15  S16     0.00   0.0  0
 932  CONST_12  C20   C19  C15  S16   180.00   0.0  0
 932  CONST_13  C19   C18  C17  S16     0.00   0.0  0
 932  CONST_14  C19   C15  S16  C17     0.00   0.0  0
 932  CONST_15  C20   C19  C18  C17   180.00   0.0  0
 932  CONST_16  N21   C20  C19  C18     0.00   0.0  0
 932  CONST_17  N24   C20  C19  C18   180.00   0.0  0
 932  CONST_18  N22   N21  C20  C19   180.00   0.0  0
 932  CONST_19  C23   N24  C20  C19   180.00   0.0  0
 932  CONST_20  C23   N22  N21  C20     0.00   0.0  0
 932  CONST_21  N22   C23  N24  C20     0.00   0.0  0
 932  CONST_22  C23   N24  C20  N21     0.00   0.0  0
 932  CONST_23  N24   C23  N22  N21     0.00   0.0  0
 932  CONST_24  N24   C20  N21  N22     0.00   0.0  0
 932  CONST_25  C4    C3   N2   C1      0.00   0.0  0
 932  CONST_26  C18   C19  C15  N14   180.00   0.0  0
 932  CONST_27  C20   C19  C15  N14     0.00   0.0  0
 932  CONST_28  C17   S16  C15  N14   180.00   0.0  0
 932  CONST_29  C25   C18  C19  C15   180.00   0.0  0
 932  CONST_30  C25   C18  C17  S16   180.00   0.0  0
 932  CONST_31  C25   C18  C19  C20     0.00   0.0  0
 932  CONST_32  O26   C3   N2   C1    180.00   0.0  0
 932  CONST_33  C11   N2   C3   C4    180.00   0.0  0
 932  CONST_34  H10   C10  C6   C1    180.00   0.0  0
 932  CONST_35  H8    C8   C7   C1    180.00   0.0  0
 932  CONST_36  H7    C7   C1   N2      0.00   0.0  0
 932  CONST_37  H9    C9   C10  C6    180.00   0.0  0
 932  CONST_38  H17   C17  S16  C15   180.00   0.0  0
 932  CONST_39  HN21  N21  C20  C19     0.00   0.0  0
 932  CONST_40  H23   C23  N24  C20   180.00   0.0  0
 932  CONST_41  C19   C15  N14  C12   180.00   0.0  0
 932  CONST_42  S16   C15  N14  C12     0.00   0.0  0
 932  CONST_43  O26   C3   N2   C11     0.00   0.0  0
 932  CONST_44  HN14  N14  C15  S16   180.00   0.0  0
 932  CONST_45  C15   N14  C12  C11   180.00   0.0  0
 932  CONST_46  C15   N14  C12  O13     0.00   0.0  0
 932  Var_01    C4    C5   C6   C1    -36.53  30.0  1
 932  Var_02    C5    C4   C3   N2    -39.26  30.0  1
 932  Var_03    C6    C1   N2   C3     20.08  30.0  1
 932  Var_04    C6    C5   C4   C3     55.30  30.0  1
 932  Var_05    C12   C11  N2   C1     66.40  30.0  3
 932  Var_06    H25   C25  C18  C17   117.56  30.0  2
 932  Var_07    N14   C12  C11  N2   -157.15  30.0  2

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
 932  plan-1  N14   0.020
 932  plan-1  C15   0.020
 932  plan-1  S16   0.020
 932  plan-1  C17   0.020
 932  plan-1  C18   0.020
 932  plan-1  C19   0.020
 932  plan-1  C20   0.020
 932  plan-1  C25   0.020
 932  plan-1  H17   0.020
 932  plan-2  C19   0.020
 932  plan-2  C20   0.020
 932  plan-2  N21   0.020
 932  plan-2  N22   0.020
 932  plan-2  C23   0.020
 932  plan-2  N24   0.020
 932  plan-2  H23   0.020
 932  plan-2  HN21  0.020
 932  plan-3  C1    0.020
 932  plan-3  N2    0.020
 932  plan-3  C5    0.020
 932  plan-3  C6    0.020
 932  plan-3  C7    0.020
 932  plan-3  C8    0.020
 932  plan-3  C9    0.020
 932  plan-3  C10   0.020
 932  plan-3  H7    0.020
 932  plan-3  H8    0.020
 932  plan-3  H9    0.020
 932  plan-3  H10   0.020
 932  plan-4  C11   0.020
 932  plan-4  C12   0.020
 932  plan-4  O13   0.020
 932  plan-4  N14   0.020
 932  plan-4  C15   0.020
 932  plan-4  HN14  0.020
 932  plan-5  C1    0.020
 932  plan-5  N2    0.020
 932  plan-5  C3    0.020
 932  plan-5  C4    0.020
 932  plan-5  C11   0.020
 932  plan-5  O26   0.020

