# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 02:33:01 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: 5-phenyl-3-(quinolin-6-ylmethyl)-3,5,6,7-tetrahydro-4H-[1,2,3]triazolo[4,5-c]pyridin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1N(CCc2nnn(Cc3ccc4ncccc4c3)c12)c5ccccc5
#
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
 0JK  0JK  5-phenyl-3-(quinolin-6-ylmethyl)-3,5,6,7-tetrahydro-4H-[1,2,3]triazolo[4,5-c]pyridin-4-one  ligand  44  27  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0JK
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
 0JK  C18  C  CR16  0  -0.363  -3.3659   0.7015  -0.8134
 0JK  C17  C  CR66  0   0.090  -4.2722  -0.1714  -0.1733
 0JK  C21  C  CR16  0  -0.181  -5.5974   0.2001   0.1432
 0JK  C20  C  CR16  0  -0.327  -6.4101  -0.7039   0.7650
 0JK  C19  C  CR16  0  -0.078  -5.8932  -1.9813   1.0688
 0JK  N5   N  N     0  -0.429  -4.6746  -2.3622   0.7922
 0JK  C16  C  CR66  0   0.202  -3.8536  -1.4787   0.1758
 0JK  C15  C  CR16  0  -0.279  -2.5334  -1.8760  -0.1355
 0JK  C14  C  CR16  0  -0.288  -1.6785  -1.0113  -0.7600
 0JK  C13  C  CR6   0   0.124  -2.0904   0.2971  -1.1058
 0JK  C12  C  CH2   0  -0.433  -1.1247   1.2473  -1.7608
 0JK  N4   N  NR5   0  -0.328  -0.3038   1.9294  -0.7688
 0JK  C10  C  CR5   0   0.229   0.8618   1.5595  -0.2013
 0JK  C11  C  C     0   0.557   1.7886   0.4765  -0.5417
 0JK  O1   O  O     0  -0.467   1.6832  -0.2180  -1.5394
 0JK  N3   N  N     0  -0.073  -0.7506   3.0279  -0.2009
 0JK  N2   N  N     0  -0.316   0.0926   3.4070   0.7073
 0JK  C9   C  CR5   0   0.162   1.1010   2.5226   0.7419
 0JK  C8   C  CH2   0  -0.528   2.3304   2.4936   1.5703
 0JK  C7   C  CH2   0  -0.311   2.7725   1.0380   1.6652
 0JK  N1   N  NT    0  -0.600   2.8031   0.3701   0.3547
 0JK  C4   C  CR6   0   0.310   3.7798  -0.6435   0.1511
 0JK  C3   C  CR16  0  -0.272   4.7842  -0.4565  -0.7899
 0JK  C2   C  CR16  0  -0.260   5.7469  -1.4384  -0.9750
 0JK  C1   C  CR16  0  -0.251   5.7132  -2.6017  -0.2166
 0JK  C6   C  CR16  0  -0.257   4.7113  -2.7824   0.7274
 0JK  C5   C  CR16  0  -0.270   3.7402  -1.8072   0.9087
 0JK  H1   H  HCR6  0   0.265  -3.6984   1.6998  -1.0748
 0JK  H2   H  HCR6  0   0.275  -5.9525   1.1919  -0.1092
 0JK  H3   H  HCR6  0   0.275  -7.4306  -0.4623   1.0267
 0JK  H4   H  HCR6  0   0.266  -6.5304  -2.7079   1.5620
 0JK  H5   H  HCR6  0   0.264  -2.2183  -2.8778   0.1267
 0JK  H6   H  HCR6  0   0.265  -0.6733  -1.3333  -1.0018
 0JK  H7   H  HCH2  0   0.306  -0.4576   0.7332  -2.4483
 0JK  H8   H  HCH2  0   0.308  -1.6521   2.0204  -2.3157
 0JK  H9   H  HCH2  0   0.275   3.1120   3.1072   1.1140
 0JK  H10  H  HCH2  0   0.282   2.1543   2.8803   2.5741
 0JK  H11  H  HCH2  0   0.279   3.7746   0.9795   2.0833
 0JK  H12  H  HCH2  0   0.262   2.1002   0.4982   2.3386
 0JK  H13  H  HCR6  0   0.263   4.8137   0.4569  -1.3700
 0JK  H14  H  HCR6  0   0.263   6.5272  -1.2918  -1.7101
 0JK  H15  H  HCR6  0   0.262   6.4664  -3.3649  -0.3609
 0JK  H16  H  HCR6  0   0.263   4.6791  -3.6873   1.3199
 0JK  H17  H  HCR6  0   0.265   2.9528  -1.9529   1.6378

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
 0JK  C12  N4   single    1.457  0.020  1.457
 0JK  C12  C13  single    1.505  0.020  1.505
 0JK  N3   N4   aromatic  1.315  0.020  1.315
 0JK  N3   N2   aromatic  1.296  0.020  1.296
 0JK  N4   C10  aromatic  1.348  0.020  1.348
 0JK  C13  C18  aromatic  1.370  0.020  1.370
 0JK  C13  C14  aromatic  1.415  0.020  1.415
 0JK  N2   C9   aromatic  1.342  0.020  1.342
 0JK  C18  C17  aromatic  1.412  0.020  1.412
 0JK  C14  C15  aromatic  1.367  0.020  1.367
 0JK  C10  C9   aromatic  1.369  0.020  1.369
 0JK  C10  C11  single    1.465  0.020  1.465
 0JK  O1   C11  double    1.220  0.020  1.220
 0JK  C9   C8   single    1.483  0.020  1.483
 0JK  C17  C21  aromatic  1.412  0.020  1.412
 0JK  C17  C16  aromatic  1.416  0.020  1.416
 0JK  C11  N1   single    1.358  0.020  1.358
 0JK  C15  C16  aromatic  1.413  0.020  1.413
 0JK  C21  C20  aromatic  1.365  0.020  1.365
 0JK  C16  N5   aromatic  1.354  0.020  1.354
 0JK  C8   C7   single    1.524  0.020  1.524
 0JK  N1   C7   single    1.471  0.020  1.471
 0JK  N1   C4   single    1.422  0.020  1.422
 0JK  C20  C19  aromatic  1.411  0.020  1.411
 0JK  N5   C19  aromatic  1.306  0.020  1.306
 0JK  C4   C5   aromatic  1.389  0.020  1.389
 0JK  C4   C3   aromatic  1.389  0.020  1.389
 0JK  C5   C6   aromatic  1.388  0.020  1.388
 0JK  C3   C2   aromatic  1.388  0.020  1.388
 0JK  C6   C1   aromatic  1.388  0.020  1.388
 0JK  C2   C1   aromatic  1.389  0.020  1.389
 0JK  C18  H1   single    0.930  0.020  1.080
 0JK  C21  H2   single    0.930  0.020  1.080
 0JK  C20  H3   single    0.930  0.020  1.080
 0JK  C19  H4   single    0.930  0.020  1.080
 0JK  C15  H5   single    0.930  0.020  1.080
 0JK  C14  H6   single    0.930  0.020  1.080
 0JK  C12  H7   single    0.970  0.020  1.090
 0JK  C12  H8   single    0.970  0.020  1.090
 0JK  C8   H9   single    0.970  0.020  1.090
 0JK  C8   H10  single    0.970  0.020  1.090
 0JK  C7   H11  single    0.970  0.020  1.090
 0JK  C7   H12  single    0.970  0.020  1.090
 0JK  C3   H13  single    0.930  0.020  1.080
 0JK  C2   H14  single    0.930  0.020  1.080
 0JK  C1   H15  single    0.930  0.020  1.080
 0JK  C6   H16  single    0.930  0.020  1.080
 0JK  C5   H17  single    0.930  0.020  1.080

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
 0JK  H1   C18  C13  120.40  3.000
 0JK  H1   C18  C17  118.80  3.000
 0JK  C13  C18  C17  120.80  3.000
 0JK  C16  C17  C21  117.71  3.000
 0JK  C16  C17  C18  119.52  3.000
 0JK  C21  C17  C18  122.77  3.000
 0JK  H2   C21  C20  121.15  3.000
 0JK  H2   C21  C17  119.75  3.000
 0JK  C20  C21  C17  119.10  3.000
 0JK  H3   C20  C19  119.74  3.000
 0JK  H3   C20  C21  121.62  3.000
 0JK  C19  C20  C21  118.65  3.000
 0JK  H4   C19  N5   116.67  3.000
 0JK  H4   C19  C20  119.27  3.000
 0JK  N5   C19  C20  124.06  3.000
 0JK  C16  N5   C19  118.14  3.000
 0JK  C15  C16  N5   118.89  3.000
 0JK  N5   C16  C17  122.35  3.000
 0JK  C15  C16  C17  118.76  3.000
 0JK  H5   C15  C14  120.93  3.000
 0JK  H5   C15  C16  118.60  3.000
 0JK  C14  C15  C16  120.47  3.000
 0JK  H6   C14  C13  119.39  3.000
 0JK  H6   C14  C15  119.64  3.000
 0JK  C13  C14  C15  120.97  3.000
 0JK  C12  C13  C14  120.23  3.000
 0JK  C14  C13  C18  119.48  3.000
 0JK  C12  C13  C18  120.28  3.000
 0JK  H8   C12  H7   108.12  3.000
 0JK  H8   C12  N4   106.72  3.000
 0JK  H7   C12  N4   107.84  3.000
 0JK  H8   C12  C13  111.07  3.000
 0JK  H7   C12  C13  111.74  3.000
 0JK  N4   C12  C13  111.15  3.000
 0JK  N3   N4   C10  109.95  3.000
 0JK  C10  N4   C12  130.18  3.000
 0JK  N3   N4   C12  119.59  3.000
 0JK  C9   C10  C11  124.71  3.000
 0JK  C11  C10  N4   130.68  3.000
 0JK  C9   C10  N4   104.36  3.000
 0JK  N1   C11  O1   124.03  3.000
 0JK  N1   C11  C10  112.15  3.000
 0JK  O1   C11  C10  123.77  3.000
 0JK  N2   N3   N4   109.02  3.000
 0JK  C9   N2   N3   108.32  3.000
 0JK  C8   C9   N2   130.57  3.000
 0JK  C8   C9   C10  121.07  3.000
 0JK  N2   C9   C10  108.33  3.000
 0JK  H10  C8   H9   107.50  3.000
 0JK  H10  C8   C7   109.17  3.000
 0JK  H9   C8   C7   110.77  3.000
 0JK  H10  C8   C9   111.94  3.000
 0JK  H9   C8   C9   110.40  3.000
 0JK  C7   C8   C9   107.09  3.000
 0JK  H12  C7   H11  107.64  3.000
 0JK  H12  C7   N1   109.70  3.000
 0JK  H11  C7   N1   107.39  3.000
 0JK  H12  C7   C8   109.35  3.000
 0JK  H11  C7   C8   110.03  3.000
 0JK  N1   C7   C8   112.59  3.000
 0JK  C4   N1   C7   117.73  3.000
 0JK  C4   N1   C11  118.32  3.000
 0JK  C7   N1   C11  122.47  3.000
 0JK  C5   C4   C3   120.19  3.000
 0JK  C3   C4   N1   119.84  3.000
 0JK  C5   C4   N1   119.96  3.000
 0JK  H13  C3   C2   120.45  3.000
 0JK  H13  C3   C4   119.76  3.000
 0JK  C2   C3   C4   119.79  3.000
 0JK  H14  C2   C1   120.13  3.000
 0JK  H14  C2   C3   119.67  3.000
 0JK  C1   C2   C3   120.20  3.000
 0JK  H15  C1   C6   120.08  3.000
 0JK  H15  C1   C2   120.07  3.000
 0JK  C6   C1   C2   119.85  3.000
 0JK  H16  C6   C5   119.68  3.000
 0JK  H16  C6   C1   120.17  3.000
 0JK  C5   C6   C1   120.15  3.000
 0JK  H17  C5   C6   120.14  3.000
 0JK  H17  C5   C4   120.04  3.000
 0JK  C6   C5   C4   119.82  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
 0JK  CONST_01  C15  C14  C13  C18     0.00   0.0  0
 0JK  CONST_02  C20  C21  C17  C18   180.00   0.0  0
 0JK  CONST_03  C15  C16  C17  C18     0.00   0.0  0
 0JK  CONST_04  N5   C16  C17  C18   180.00   0.0  0
 0JK  CONST_05  C14  C13  C18  C17     0.00   0.0  0
 0JK  CONST_06  C19  C20  C21  C17     0.00   0.0  0
 0JK  CONST_07  C14  C15  C16  C17     0.00   0.0  0
 0JK  CONST_08  C19  N5   C16  C17     0.00   0.0  0
 0JK  CONST_09  C13  C18  C17  C21   180.00   0.0  0
 0JK  CONST_10  C15  C16  C17  C21   180.00   0.0  0
 0JK  CONST_11  N5   C16  C17  C21     0.00   0.0  0
 0JK  CONST_12  N5   C19  C20  C21     0.00   0.0  0
 0JK  CONST_13  C16  C17  C21  C20     0.00   0.0  0
 0JK  CONST_14  C16  N5   C19  C20     0.00   0.0  0
 0JK  CONST_15  C15  C16  N5   C19   180.00   0.0  0
 0JK  CONST_16  C14  C15  C16  N5    180.00   0.0  0
 0JK  CONST_17  C13  C18  C17  C16     0.00   0.0  0
 0JK  CONST_18  C13  C14  C15  C16     0.00   0.0  0
 0JK  CONST_19  C9   N2   N3   N4      0.00   0.0  0
 0JK  CONST_20  N2   C9   C10  N4      0.00   0.0  0
 0JK  CONST_21  N2   N3   N4   C10     0.00   0.0  0
 0JK  CONST_22  N3   N2   C9   C10     0.00   0.0  0
 0JK  CONST_23  C9   C10  N4   N3      0.00   0.0  0
 0JK  CONST_24  C1   C6   C5   C4      0.00   0.0  0
 0JK  CONST_25  C1   C2   C3   C4      0.00   0.0  0
 0JK  CONST_26  C6   C5   C4   C3      0.00   0.0  0
 0JK  CONST_27  C6   C1   C2   C3      0.00   0.0  0
 0JK  CONST_28  C5   C4   C3   C2      0.00   0.0  0
 0JK  CONST_29  C5   C6   C1   C2      0.00   0.0  0
 0JK  CONST_30  C6   C5   C4   N1    180.00   0.0  0
 0JK  CONST_31  C2   C3   C4   N1    180.00   0.0  0
 0JK  CONST_32  C7   N1   C11  C10     0.00   0.0  0
 0JK  CONST_33  C4   N1   C11  C10   180.00   0.0  0
 0JK  CONST_34  C12  C13  C18  C17   180.00   0.0  0
 0JK  CONST_35  C12  C13  C14  C15   180.00   0.0  0
 0JK  CONST_36  N2   N3   N4   C12   180.00   0.0  0
 0JK  CONST_37  C9   C10  N4   C12   180.00   0.0  0
 0JK  CONST_38  C11  C10  N4   C12     0.00   0.0  0
 0JK  CONST_39  C7   N1   C11  O1    180.00   0.0  0
 0JK  CONST_40  C4   N1   C11  O1      0.00   0.0  0
 0JK  CONST_41  H6   C14  C13  C18   180.00   0.0  0
 0JK  CONST_42  H2   C21  C17  C18     0.00   0.0  0
 0JK  CONST_43  H3   C20  C21  C17   180.00   0.0  0
 0JK  CONST_44  H5   C15  C16  C17   180.00   0.0  0
 0JK  CONST_45  H1   C18  C17  C21     0.00   0.0  0
 0JK  CONST_46  H4   C19  C20  C21   180.00   0.0  0
 0JK  CONST_47  H17  C5   C4   N1      0.00   0.0  0
 0JK  CONST_48  H13  C3   C4   N1      0.00   0.0  0
 0JK  CONST_49  H16  C6   C5   C4    180.00   0.0  0
 0JK  CONST_50  H14  C2   C3   C4    180.00   0.0  0
 0JK  CONST_51  H15  C1   C2   C3    180.00   0.0  0
 0JK  Var_01    N1   C11  C10  N4   -174.78  30.0  1
 0JK  Var_02    C7   C8   C9   C10   -26.94  30.0  1
 0JK  Var_03    C8   C7   N1   C11   -46.23  30.0  1
 0JK  Var_04    C5   C4   N1   C11  -102.68  30.0  2
 0JK  Var_05    N1   C7   C8   C9     48.53  30.0  1
 0JK  Var_06    N4   C12  C13  C18    94.21  30.0  3
 0JK  Var_07    N3   N4   C12  C13   -85.99  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
 0JK  plan-1  N1   0.020
 0JK  plan-1  C4   0.020
 0JK  plan-1  C3   0.020
 0JK  plan-1  C2   0.020
 0JK  plan-1  C1   0.020
 0JK  plan-1  C6   0.020
 0JK  plan-1  C5   0.020
 0JK  plan-1  H13  0.020
 0JK  plan-1  H14  0.020
 0JK  plan-1  H15  0.020
 0JK  plan-1  H16  0.020
 0JK  plan-1  H17  0.020
 0JK  plan-2  C12  0.020
 0JK  plan-2  N4   0.020
 0JK  plan-2  C10  0.020
 0JK  plan-2  C11  0.020
 0JK  plan-2  N3   0.020
 0JK  plan-2  N2   0.020
 0JK  plan-2  C9   0.020
 0JK  plan-2  C8   0.020
 0JK  plan-3  C18  0.020
 0JK  plan-3  C17  0.020
 0JK  plan-3  C21  0.020
 0JK  plan-3  C20  0.020
 0JK  plan-3  C19  0.020
 0JK  plan-3  N5   0.020
 0JK  plan-3  C16  0.020
 0JK  plan-3  C15  0.020
 0JK  plan-3  C14  0.020
 0JK  plan-3  C13  0.020
 0JK  plan-3  C12  0.020
 0JK  plan-3  H1   0.020
 0JK  plan-3  H2   0.020
 0JK  plan-3  H3   0.020
 0JK  plan-3  H4   0.020
 0JK  plan-3  H5   0.020
 0JK  plan-3  H6   0.020
 0JK  plan-4  C10  0.020
 0JK  plan-4  C11  0.020
 0JK  plan-4  O1   0.020
 0JK  plan-4  C7   0.020
 0JK  plan-4  N1   0.020
 0JK  plan-4  C4   0.020

