# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 18:46:22 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: N-[4-cyano-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: O=C(CN1C(=O)CCc2ccccc12)Nc3scc(C#N)c3c4[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
 34I  34I  N-[4-cyano-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide  ligand  41  27  .  2022-07-22  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_34I
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
 34I  C1    C  CR16  0  -0.318  -3.1556   0.1409   1.8766
 34I  C2    C  CR6   0   0.369  -3.6567  -0.2216   0.6299
 34I  C3    C  CR6   0   0.076  -5.0365  -0.2019   0.4020
 34I  C4    C  CR16  0  -0.335  -5.8875   0.1765   1.4290
 34I  C5    C  CR16  0  -0.255  -5.3939   0.5217   2.6804
 34I  C6    C  CR16  0  -0.268  -4.0254   0.5026   2.8968
 34I  C7    C  CH2   0  -0.495  -5.5226  -0.5792  -0.9623
 34I  C8    C  CH2   0  -0.586  -4.5607  -0.0235  -1.9993
 34I  C9    C  C     0   0.539  -3.1499  -0.4748  -1.7374
 34I  N10   N  NT    0  -0.571  -2.8063  -0.6291  -0.4187
 34I  C11   C  CH2   0  -0.505  -1.4567  -1.0401  -0.1441
 34I  C12   C  C     0   0.568  -0.4792   0.1109  -0.2737
 34I  O13   O  O     0  -0.436  -0.8167   1.2640  -0.4457
 34I  N14   N  NH1   0  -0.734   0.8238  -0.2532  -0.1682
 34I  C15   C  CR5   0   0.063   1.8706   0.6286  -0.2211
 34I  S16   S  S2    0   0.333   1.6374   2.3232  -0.4617
 34I  C17   C  CR15  0  -0.490   3.3186   2.6080  -0.3992
 34I  C18   C  CR5   0   0.123   4.0261   1.4617  -0.2031
 34I  C19   C  CR5   0   0.089   3.2007   0.2940  -0.0957
 34I  C20   C  CR5   0   0.527   3.6359  -1.0704   0.1158
 34I  N21   N  NR15  0  -0.510   4.8933  -1.5113   0.2520
 34I  N22   N  N     0  -0.241   4.9120  -2.8343   0.4327
 34I  C23   C  CR15  0   0.005   3.6431  -3.1528   0.3989
 34I  N24   N  N     0  -0.529   2.8173  -2.1063   0.2069
 34I  C25   C  CSP   0  -0.004   5.4408   1.4598  -0.1152
 34I  O26   O  O     0  -0.465  -2.3448  -0.6954  -2.6225
 34I  N27   N  NS    0  -0.240   6.5906   1.4438  -0.0310
 34I  H1    H  HCR6  0   0.269  -2.0928   0.1592   2.0739
 34I  H4    H  HCR6  0   0.254  -6.9549   0.1964   1.2434
 34I  H5    H  HCR6  0   0.255  -6.0712   0.8094   3.4736
 34I  H6    H  HCR6  0   0.260  -3.6206   0.7829   3.8603
 34I  H7    H  HCH2  0   0.263  -5.5770  -1.6690  -1.0554
 34I  H7A   H  HCH2  0   0.271  -6.5289  -0.1980  -1.1338
 34I  H8    H  HCH2  0   0.283  -4.8325  -0.3235  -3.0104
 34I  H8A   H  HCH2  0   0.282  -4.5752   1.0715  -1.9717
 34I  H11   H  HCH2  0   0.324  -1.3942  -1.4622   0.8601
 34I  H11A  H  HCH2  0   0.327  -1.1654  -1.8416  -0.8250
 34I  HN14  H  HNH1  0   0.452   1.0931  -1.2296  -0.0249
 34I  H17   H  HCR5  0   0.329   3.7124   3.6064  -0.5099
 34I  H23   H  HCR5  0   0.283   3.2979  -4.1680   0.5150
 34I  HN21  H  HNR5  0   0.437   5.7630  -0.9991   0.2348

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
 34I  C2   C1    aromatic  1.392  0.020  1.392
 34I  C1   C6    aromatic  1.389  0.020  1.389
 34I  C1   H1    single    0.930  0.020  1.080
 34I  N10  C2    single    1.410  0.020  1.410
 34I  C3   C2    aromatic  1.399  0.020  1.399
 34I  C7   C3    single    1.497  0.020  1.497
 34I  C3   C4    aromatic  1.386  0.020  1.386
 34I  C4   C5    aromatic  1.389  0.020  1.389
 34I  C4   H4    single    0.930  0.020  1.080
 34I  C5   C6    aromatic  1.386  0.020  1.386
 34I  C5   H5    single    0.930  0.020  1.080
 34I  C6   H6    single    0.930  0.020  1.080
 34I  C7   C8    single    1.520  0.020  1.520
 34I  C7   H7    single    0.970  0.020  1.090
 34I  C7   H7A   single    0.970  0.020  1.090
 34I  C8   C9    single    1.504  0.020  1.504
 34I  C8   H8    single    0.970  0.020  1.090
 34I  C8   H8A   single    0.970  0.020  1.090
 34I  O26  C9    double    1.217  0.020  1.217
 34I  C9   N10   single    1.371  0.020  1.371
 34I  C11  N10   single    1.437  0.020  1.437
 34I  C11  C12   single    1.516  0.020  1.516
 34I  C11  H11   single    0.970  0.020  1.090
 34I  C11  H11A  single    0.970  0.020  1.090
 34I  C12  N14   single    1.357  0.020  1.357
 34I  C12  O13   double    1.214  0.020  1.214
 34I  N14  C15   single    1.370  0.020  1.370
 34I  N14  HN14  single    0.860  0.020  1.020
 34I  C15  C19   aromatic  1.377  0.020  1.377
 34I  C15  S16   aromatic  1.727  0.020  1.727
 34I  S16  C17   aromatic  1.706  0.020  1.706
 34I  C18  C17   aromatic  1.361  0.020  1.361
 34I  C17  H17   single    0.930  0.020  1.080
 34I  C19  C18   aromatic  1.434  0.020  1.434
 34I  C18  C25   single    1.417  0.020  1.417
 34I  C20  C19   single    1.448  0.020  1.448
 34I  N24  C20   aromatic  1.323  0.020  1.323
 34I  N21  C20   aromatic  1.339  0.020  1.339
 34I  N22  N21   aromatic  1.335  0.020  1.335
 34I  C23  N22   aromatic  1.309  0.020  1.309
 34I  C23  N24   aromatic  1.347  0.020  1.347
 34I  C23  H23   single    0.930  0.020  1.080
 34I  C25  N27   triple    1.153  0.020  1.153
 34I  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
 34I  H1    C1   C6   118.51  3.000
 34I  H1    C1   C2   121.45  3.000
 34I  C6    C1   C2   120.03  3.000
 34I  N10   C2   C3   118.54  3.000
 34I  C3    C2   C1   119.83  3.000
 34I  N10   C2   C1   121.62  3.000
 34I  C7    C3   C4   123.01  3.000
 34I  C4    C3   C2   119.26  3.000
 34I  C7    C3   C2   117.73  3.000
 34I  H4    C4   C5   119.99  3.000
 34I  H4    C4   C3   118.87  3.000
 34I  C5    C4   C3   121.14  3.000
 34I  H5    C5   C6   120.50  3.000
 34I  H5    C5   C4   120.27  3.000
 34I  C6    C5   C4   119.23  3.000
 34I  H6    C6   C5   120.33  3.000
 34I  H6    C6   C1   119.17  3.000
 34I  C5    C6   C1   120.50  3.000
 34I  H7A   C7   H7   106.79  3.000
 34I  H7A   C7   C8   110.44  3.000
 34I  H7    C7   C8   109.72  3.000
 34I  H7A   C7   C3   110.80  3.000
 34I  H7    C7   C3   110.15  3.000
 34I  C8    C7   C3   108.92  3.000
 34I  H8A   C8   H8   107.18  3.000
 34I  H8A   C8   C9   107.94  3.000
 34I  H8    C8   C9   108.25  3.000
 34I  H8A   C8   C7   109.87  3.000
 34I  H8    C8   C7   112.01  3.000
 34I  C9    C8   C7   111.41  3.000
 34I  O26   C9   N10  120.89  3.000
 34I  N10   C9   C8   115.86  3.000
 34I  O26   C9   C8   123.25  3.000
 34I  C11   N10  C9   116.82  3.000
 34I  C11   N10  C2   120.45  3.000
 34I  C9    N10  C2   122.10  3.000
 34I  H11A  C11  H11  105.95  3.000
 34I  H11A  C11  C12  109.40  3.000
 34I  H11   C11  C12  109.61  3.000
 34I  H11A  C11  N10  109.97  3.000
 34I  H11   C11  N10  109.89  3.000
 34I  C12   C11  N10  111.85  3.000
 34I  N14   C12  O13  122.20  3.000
 34I  O13   C12  C11  123.66  3.000
 34I  N14   C12  C11  114.14  3.000
 34I  HN14  N14  C15  114.75  3.000
 34I  HN14  N14  C12  121.32  3.000
 34I  C15   N14  C12  123.92  3.000
 34I  C19   C15  S16  112.42  3.000
 34I  S16   C15  N14  122.26  3.000
 34I  C19   C15  N14  125.32  3.000
 34I  C17   S16  C15   91.47  3.000
 34I  H17   C17  C18  127.18  3.000
 34I  H17   C17  S16  120.69  3.000
 34I  C18   C17  S16  112.13  3.000
 34I  C25   C18  C19  124.67  3.000
 34I  C25   C18  C17  121.92  3.000
 34I  C19   C18  C17  113.41  3.000
 34I  C20   C19  C18  127.26  3.000
 34I  C20   C19  C15  122.18  3.000
 34I  C18   C19  C15  110.56  3.000
 34I  N24   C20  N21  108.42  3.000
 34I  N21   C20  C19  127.39  3.000
 34I  N24   C20  C19  124.18  3.000
 34I  HN21  N21  N22  119.53  3.000
 34I  HN21  N21  C20  129.79  3.000
 34I  N22   N21  C20  110.67  3.000
 34I  C23   N22  N21  102.95  3.000
 34I  H23   C23  N24  123.40  3.000
 34I  H23   C23  N22  122.45  3.000
 34I  N24   C23  N22  114.15  3.000
 34I  C23   N24  C20  103.81  3.000
 34I  N27   C25  C18  180.00  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
 34I  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 34I  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 34I  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 34I  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 34I  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 34I  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 34I  CONST_07  C17   C18  C19  C15     0.00   0.0  0
 34I  CONST_08  N24   C20  C19  C15     0.00   0.0  0
 34I  CONST_09  N21   C20  C19  C15   180.00   0.0  0
 34I  CONST_10  C18   C17  S16  C15     0.00   0.0  0
 34I  CONST_11  C18   C19  C15  S16     0.00   0.0  0
 34I  CONST_12  C20   C19  C15  S16   180.00   0.0  0
 34I  CONST_13  C19   C18  C17  S16     0.00   0.0  0
 34I  CONST_14  C19   C15  S16  C17     0.00   0.0  0
 34I  CONST_15  C20   C19  C18  C17   180.00   0.0  0
 34I  CONST_16  N24   C20  C19  C18   180.00   0.0  0
 34I  CONST_17  N21   C20  C19  C18     0.00   0.0  0
 34I  CONST_18  C23   N24  C20  C19   180.00   0.0  0
 34I  CONST_19  N22   N21  C20  C19   180.00   0.0  0
 34I  CONST_20  N22   C23  N24  C20     0.00   0.0  0
 34I  CONST_21  C23   N22  N21  C20     0.00   0.0  0
 34I  CONST_22  C23   N24  C20  N21     0.00   0.0  0
 34I  CONST_23  N24   C23  N22  N21     0.00   0.0  0
 34I  CONST_24  N24   C20  N21  N22     0.00   0.0  0
 34I  CONST_25  C8    C9   N10  C2      0.00   0.0  0
 34I  CONST_26  C18   C19  C15  N14   180.00   0.0  0
 34I  CONST_27  C20   C19  C15  N14     0.00   0.0  0
 34I  CONST_28  C17   S16  C15  N14   180.00   0.0  0
 34I  CONST_29  C25   C18  C19  C15   180.00   0.0  0
 34I  CONST_30  C25   C18  C17  S16   180.00   0.0  0
 34I  CONST_31  C25   C18  C19  C20     0.00   0.0  0
 34I  CONST_32  O26   C9   N10  C2    180.00   0.0  0
 34I  CONST_33  C11   N10  C9   C8    180.00   0.0  0
 34I  CONST_34  H5    C5   C6   C1    180.00   0.0  0
 34I  CONST_35  H6    C6   C1   C2    180.00   0.0  0
 34I  CONST_36  H4    C4   C3   C2    180.00   0.0  0
 34I  CONST_37  H1    C1   C2   C3    180.00   0.0  0
 34I  CONST_38  H17   C17  S16  C15   180.00   0.0  0
 34I  CONST_39  HN21  N21  C20  C19     0.00   0.0  0
 34I  CONST_40  H23   C23  N24  C20   180.00   0.0  0
 34I  CONST_41  C19   C15  N14  C12   180.00   0.0  0
 34I  CONST_42  S16   C15  N14  C12     0.00   0.0  0
 34I  CONST_43  O26   C9   N10  C11     0.00   0.0  0
 34I  CONST_44  HN14  N14  C15  S16   180.00   0.0  0
 34I  CONST_45  C15   N14  C12  C11   180.00   0.0  0
 34I  CONST_46  C15   N14  C12  O13     0.00   0.0  0
 34I  Var_01    C9    N10  C2   C1   -153.16  30.0  1
 34I  Var_02    C8    C7   C3   C2    -38.08  30.0  1
 34I  Var_03    C9    C8   C7   C3     54.92  30.0  1
 34I  Var_04    N10   C9   C8   C7    -33.58  30.0  1
 34I  Var_05    C12   C11  N10  C2    -93.18  30.0  3
 34I  Var_06    N14   C12  C11  N10  -173.18  30.0  3

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
 34I  plan-1  N14   0.020
 34I  plan-1  C15   0.020
 34I  plan-1  S16   0.020
 34I  plan-1  C17   0.020
 34I  plan-1  C18   0.020
 34I  plan-1  C19   0.020
 34I  plan-1  C20   0.020
 34I  plan-1  C25   0.020
 34I  plan-1  N27   0.020
 34I  plan-1  H17   0.020
 34I  plan-2  C19   0.020
 34I  plan-2  C20   0.020
 34I  plan-2  N21   0.020
 34I  plan-2  N22   0.020
 34I  plan-2  C23   0.020
 34I  plan-2  N24   0.020
 34I  plan-2  H23   0.020
 34I  plan-2  HN21  0.020
 34I  plan-3  C1    0.020
 34I  plan-3  C2    0.020
 34I  plan-3  C3    0.020
 34I  plan-3  C4    0.020
 34I  plan-3  C5    0.020
 34I  plan-3  C6    0.020
 34I  plan-3  C7    0.020
 34I  plan-3  N10   0.020
 34I  plan-3  H1    0.020
 34I  plan-3  H4    0.020
 34I  plan-3  H5    0.020
 34I  plan-3  H6    0.020
 34I  plan-4  C11   0.020
 34I  plan-4  C12   0.020
 34I  plan-4  O13   0.020
 34I  plan-4  N14   0.020
 34I  plan-4  C15   0.020
 34I  plan-4  HN14  0.020
 34I  plan-5  C2    0.020
 34I  plan-5  C8    0.020
 34I  plan-5  C9    0.020
 34I  plan-5  N10   0.020
 34I  plan-5  C11   0.020
 34I  plan-5  O26   0.020

