# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 12:50:08 2021
#   Inital geometry file: a 117 line input string
#   Ligand name: 7-{3-(aminomethyl)-4-[(1,3-thiazol-5-yl)methoxy]phenyl}-4-methylquinolin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(N)nc2cc(ccc12)c3ccc(OCc4scnc4)c(CN)c3
#
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
 OU7  OU7  7-{3-(aminomethyl)-4-[(1,3-thiazol-5-yl)methoxy]phenyl}-4-methylquinolin-2-amine  ligand  47  27  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OU7
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
 OU7  C10  C  CR66  0   0.240  12.1414   2.0114  23.9644
 OU7  C02  C  CR6   0   0.449  14.0977   0.9786  23.3790
 OU7  C05  C  CR66  0   0.009  12.2434   2.9541  22.9129
 OU7  C06  C  CR16  0  -0.324  11.2347   3.9260  22.7726
 OU7  C07  C  CR16  0  -0.314  10.1674   3.9697  23.6311
 OU7  C09  C  CR16  0  -0.390  11.0322   2.0780  24.8324
 OU7  C21  C  CR6   0   0.106   8.8900   3.0873  25.5950
 OU7  C23  C  CR16  0  -0.288   7.2437   4.3509  26.8245
 OU7  C24  C  CR6   0   0.301   6.6813   3.1748  27.2987
 OU7  C03  C  CR16  0  -0.450  14.2853   1.8783  22.2852
 OU7  C04  C  CR6   0   0.212  13.3732   2.8582  22.0423
 OU7  C08  C  CR6   0   0.089  10.0502   3.0343  24.6833
 OU7  C22  C  CR16  0  -0.326   8.3393   4.3083  25.9774
 OU7  C25  C  CR6   0   0.007   7.2185   1.9342  26.9433
 OU7  C26  C  CR16  0  -0.371   8.3209   1.9163  26.0992
 OU7  C27  C  CH2   0  -0.316   6.6210   0.6611  27.4951
 OU7  C30  C  CH2   0  -0.253   4.3346   3.2252  27.5384
 OU7  C32  C  CR15  0  -0.208   3.6277   6.7773  26.1280
 OU7  C34  C  CR15  0  -0.020   3.9272   4.7093  25.4889
 OU7  C35  C  CR5   0  -0.236   4.0380   4.4992  26.8279
 OU7  N01  N  N     0  -0.516  13.0633   1.0428  24.1823
 OU7  N02  N  NH2   0  -0.839  15.0443   0.0375  23.6214
 OU7  N28  N  NH2   0  -0.800   7.2412  -0.5298  26.9468
 OU7  N33  N  N     0  -0.357   3.6904   5.9946  25.0998
 OU7  O29  O  O2    0  -0.489   5.6179   3.2263  28.1587
 OU7  S31  S  S2    0   0.222   3.8429   6.0014  27.6446
 OU7  H1   H  HCR6  0   0.257  11.2934   4.6489  21.9693
 OU7  H2   H  HCR6  0   0.252   9.3962   4.7145  23.4828
 OU7  H3   H  HCR6  0   0.247  10.9844   1.3599  25.6420
 OU7  H4   H  HCH3  0   0.254  12.6925   3.7632  20.2186
 OU7  H5   H  HCH3  0   0.255  13.6232   4.8373  21.2482
 OU7  H6   H  HCH3  0   0.260  14.4430   3.5774  20.3285
 OU7  H7   H  HCR6  0   0.257   6.8390   5.3053  27.1356
 OU7  H8   H  HCR6  0   0.265  15.1577   1.7711  21.6516
 OU7  H9   H  HCR6  0   0.255   8.7741   5.2381  25.6335
 OU7  H10  H  HCR6  0   0.252   8.7329   0.9565  25.8165
 OU7  H11  H  HCH2  0   0.222   5.5326   0.6806  27.3521
 OU7  H12  H  HCH2  0   0.248   6.7721   0.6529  28.5779
 OU7  H13  H  HCH2  0   0.267   3.6193   3.0465  28.3410
 OU7  H14  H  HCH2  0   0.250   4.2424   2.4021  26.8223
 OU7  H16  H  HCR5  0   0.279   4.0164   3.9293  24.7453
 OU7  H17  H  HNH2  0   0.386  14.8016  -0.7150  24.2441
 OU7  H18  H  HNH2  0   0.396  15.6891  -0.2026  22.8880
 OU7  H19  H  HNH2  0   0.360   6.9266  -1.3333  27.4742
 OU7  H20  H  HNH2  0   0.347   6.9191  -0.6792  25.9987
 OU7  C11  C  CH3   0  -0.749  13.5447   3.8067  20.8982
 OU7  H15  H  HCR5  0   0.305   3.4543   7.8430  26.0694

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
 OU7  C11  C04  single    1.496  0.020  1.496
 OU7  C04  C03  aromatic  1.361  0.020  1.361
 OU7  C04  C05  aromatic  1.430  0.020  1.430
 OU7  C03  C02  aromatic  1.429  0.020  1.429
 OU7  C06  C05  aromatic  1.408  0.020  1.408
 OU7  C06  C07  aromatic  1.370  0.020  1.370
 OU7  C05  C10  aromatic  1.416  0.020  1.416
 OU7  C07  C08  aromatic  1.413  0.020  1.413
 OU7  C02  N02  single    1.357  0.020  1.357
 OU7  C02  N01  aromatic  1.311  0.020  1.311
 OU7  C10  N01  aromatic  1.355  0.020  1.355
 OU7  C10  C09  aromatic  1.410  0.020  1.410
 OU7  C08  C09  aromatic  1.379  0.020  1.379
 OU7  C08  C21  single    1.477  0.020  1.477
 OU7  C21  C22  aromatic  1.393  0.020  1.393
 OU7  C21  C26  aromatic  1.396  0.020  1.396
 OU7  C22  C23  aromatic  1.386  0.020  1.386
 OU7  C26  C25  aromatic  1.389  0.020  1.389
 OU7  N28  C27  single    1.450  0.020  1.450
 OU7  C23  C24  aromatic  1.387  0.020  1.387
 OU7  C25  C24  aromatic  1.398  0.020  1.398
 OU7  C25  C27  single    1.511  0.020  1.511
 OU7  C34  N33  aromatic  1.364  0.020  1.364
 OU7  C34  C35  aromatic  1.360  0.020  1.360
 OU7  C24  O29  single    1.369  0.020  1.369
 OU7  N33  C32  aromatic  1.294  0.020  1.294
 OU7  C35  C30  single    1.489  0.020  1.489
 OU7  C35  S31  aromatic  1.721  0.020  1.721
 OU7  O29  C30  single    1.425  0.020  1.425
 OU7  C32  S31  aromatic  1.717  0.020  1.717
 OU7  C06  H1   single    0.930  0.020  1.080
 OU7  C07  H2   single    0.930  0.020  1.080
 OU7  C09  H3   single    0.930  0.020  1.080
 OU7  C11  H4   single    0.970  0.020  1.090
 OU7  C11  H5   single    0.970  0.020  1.090
 OU7  C11  H6   single    0.970  0.020  1.090
 OU7  C23  H7   single    0.930  0.020  1.080
 OU7  C03  H8   single    0.930  0.020  1.080
 OU7  C22  H9   single    0.930  0.020  1.080
 OU7  C26  H10  single    0.930  0.020  1.080
 OU7  C27  H11  single    0.970  0.020  1.090
 OU7  C27  H12  single    0.970  0.020  1.090
 OU7  C30  H13  single    0.970  0.020  1.090
 OU7  C30  H14  single    0.970  0.020  1.090
 OU7  C32  H15  single    0.930  0.020  1.080
 OU7  C34  H16  single    0.930  0.020  1.080
 OU7  N02  H17  single    0.890  0.020  1.040
 OU7  N02  H18  single    0.890  0.020  1.040
 OU7  N28  H19  single    0.890  0.020  1.040
 OU7  N28  H20  single    0.890  0.020  1.040

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
 OU7  N01  C10  C09  118.03  3.000
 OU7  C09  C10  C05  118.84  3.000
 OU7  N01  C10  C05  123.12  3.000
 OU7  N02  C02  N01  118.35  3.000
 OU7  N01  C02  C03  122.81  3.000
 OU7  N02  C02  C03  118.82  3.000
 OU7  C04  C05  C06  123.49  3.000
 OU7  C06  C05  C10  118.82  3.000
 OU7  C04  C05  C10  117.68  3.000
 OU7  H1   C06  C07  119.07  3.000
 OU7  H1   C06  C05  119.76  3.000
 OU7  C07  C06  C05  121.17  3.000
 OU7  H2   C07  C08  119.91  3.000
 OU7  H2   C07  C06  119.40  3.000
 OU7  C08  C07  C06  120.67  3.000
 OU7  H3   C09  C08  120.61  3.000
 OU7  H3   C09  C10  117.62  3.000
 OU7  C08  C09  C10  121.77  3.000
 OU7  C26  C21  C22  118.35  3.000
 OU7  C26  C21  C08  120.88  3.000
 OU7  C22  C21  C08  120.77  3.000
 OU7  H7   C23  C22  119.90  3.000
 OU7  H7   C23  C24  119.86  3.000
 OU7  C22  C23  C24  120.23  3.000
 OU7  O29  C24  C25  119.45  3.000
 OU7  O29  C24  C23  119.86  3.000
 OU7  C25  C24  C23  120.65  3.000
 OU7  H8   C03  C04  120.44  3.000
 OU7  H8   C03  C02  119.42  3.000
 OU7  C04  C03  C02  120.15  3.000
 OU7  C03  C04  C11  121.09  3.000
 OU7  C03  C04  C05  118.00  3.000
 OU7  C11  C04  C05  120.92  3.000
 OU7  C21  C08  C09  121.18  3.000
 OU7  C21  C08  C07  120.08  3.000
 OU7  C09  C08  C07  118.73  3.000
 OU7  H9   C22  C23  119.04  3.000
 OU7  H9   C22  C21  120.46  3.000
 OU7  C23  C22  C21  120.49  3.000
 OU7  C27  C25  C26  121.68  3.000
 OU7  C27  C25  C24  120.21  3.000
 OU7  C26  C25  C24  118.10  3.000
 OU7  H10  C26  C25  118.20  3.000
 OU7  H10  C26  C21  119.63  3.000
 OU7  C25  C26  C21  122.17  3.000
 OU7  H12  C27  H11  105.43  3.000
 OU7  H12  C27  N28  108.01  3.000
 OU7  H11  C27  N28  112.91  3.000
 OU7  H12  C27  C25  108.26  3.000
 OU7  H11  C27  C25  109.24  3.000
 OU7  N28  C27  C25  112.63  3.000
 OU7  H14  C30  H13  107.65  3.000
 OU7  H14  C30  O29  111.16  3.000
 OU7  H13  C30  O29  105.69  3.000
 OU7  H14  C30  C35  108.33  3.000
 OU7  H13  C30  C35  111.17  3.000
 OU7  O29  C30  C35  112.73  3.000
 OU7  H15  C32  S31  120.89  3.000
 OU7  H15  C32  N33  124.12  3.000
 OU7  S31  C32  N33  115.00  3.000
 OU7  H16  C34  N33  119.87  3.000
 OU7  H16  C34  C35  123.98  3.000
 OU7  N33  C34  C35  116.15  3.000
 OU7  S31  C35  C34  108.86  3.000
 OU7  S31  C35  C30  122.90  3.000
 OU7  C34  C35  C30  128.20  3.000
 OU7  C02  N01  C10  118.24  3.000
 OU7  H18  N02  H17  115.29  3.000
 OU7  H18  N02  C02  118.87  3.000
 OU7  H17  N02  C02  117.45  3.000
 OU7  H20  N28  H19  105.79  3.000
 OU7  H20  N28  C27  109.83  3.000
 OU7  H19  N28  C27  108.80  3.000
 OU7  C34  N33  C32  110.60  3.000
 OU7  C30  O29  C24  115.21  3.000
 OU7  C35  S31  C32   89.40  3.000
 OU7  H6   C11  H5   107.91  3.000
 OU7  H6   C11  H4   108.08  3.000
 OU7  H5   C11  H4   107.08  3.000
 OU7  H6   C11  C04  111.18  3.000
 OU7  H5   C11  C04  111.21  3.000
 OU7  H4   C11  C04  111.20  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
 OU7  CONST_01  C03  C04  C05  C10    0.00   0.0  0
 OU7  CONST_02  C07  C06  C05  C10    0.00   0.0  0
 OU7  CONST_03  C03  C02  N01  C10    0.00   0.0  0
 OU7  CONST_04  C07  C08  C09  C10    0.00   0.0  0
 OU7  CONST_05  C21  C08  C09  C10  180.00   0.0  0
 OU7  CONST_06  C05  C04  C03  C02    0.00   0.0  0
 OU7  CONST_07  C05  C10  N01  C02    0.00   0.0  0
 OU7  CONST_08  C09  C10  N01  C02  180.00   0.0  0
 OU7  CONST_09  C08  C07  C06  C05    0.00   0.0  0
 OU7  CONST_10  C08  C09  C10  C05    0.00   0.0  0
 OU7  CONST_11  C03  C04  C05  C06  180.00   0.0  0
 OU7  CONST_12  N01  C10  C05  C06  180.00   0.0  0
 OU7  CONST_13  C09  C10  C05  C06    0.00   0.0  0
 OU7  CONST_14  C09  C08  C07  C06    0.00   0.0  0
 OU7  CONST_15  C21  C08  C07  C06  180.00   0.0  0
 OU7  CONST_16  C04  C05  C06  C07  180.00   0.0  0
 OU7  CONST_19  C04  C05  C10  C09  180.00   0.0  0
 OU7  CONST_22  C24  C23  C22  C21    0.00   0.0  0
 OU7  CONST_23  C24  C25  C26  C21    0.00   0.0  0
 OU7  CONST_24  C08  C21  C22  C23  180.00   0.0  0
 OU7  CONST_25  C26  C21  C22  C23    0.00   0.0  0
 OU7  CONST_26  C26  C25  C24  C23    0.00   0.0  0
 OU7  CONST_27  N01  C02  C03  C04    0.00   0.0  0
 OU7  CONST_28  N01  C10  C05  C04    0.00   0.0  0
 OU7  CONST_29  N01  C10  C09  C08  180.00   0.0  0
 OU7  CONST_30  C25  C26  C21  C08  180.00   0.0  0
 OU7  CONST_31  C25  C26  C21  C22    0.00   0.0  0
 OU7  CONST_32  C25  C24  C23  C22    0.00   0.0  0
 OU7  CONST_33  C35  C34  N33  C32    0.00   0.0  0
 OU7  CONST_34  C34  C35  S31  C32    0.00   0.0  0
 OU7  CONST_35  S31  C32  N33  C34    0.00   0.0  0
 OU7  CONST_36  N33  C32  S31  C35    0.00   0.0  0
 OU7  CONST_37  S31  C35  C34  N33    0.00   0.0  0
 OU7  CONST_38  C11  C04  C05  C10  180.00   0.0  0
 OU7  CONST_39  N02  C02  N01  C10  180.00   0.0  0
 OU7  CONST_40  C11  C04  C03  C02  180.00   0.0  0
 OU7  CONST_41  C11  C04  C05  C06    0.00   0.0  0
 OU7  CONST_42  C27  C25  C26  C21  180.00   0.0  0
 OU7  CONST_43  C27  C25  C24  C23  180.00   0.0  0
 OU7  CONST_44  N02  C02  C03  C04  180.00   0.0  0
 OU7  CONST_45  O29  C24  C23  C22  180.00   0.0  0
 OU7  CONST_46  O29  C24  C25  C26  180.00   0.0  0
 OU7  CONST_47  N33  C34  C35  C30  180.00   0.0  0
 OU7  CONST_48  C32  S31  C35  C30  180.00   0.0  0
 OU7  CONST_49  H1   C06  C05  C10  180.00   0.0  0
 OU7  CONST_50  H8   C03  C04  C05  180.00   0.0  0
 OU7  CONST_51  H2   C07  C06  C05  180.00   0.0  0
 OU7  CONST_52  H3   C09  C10  C05  180.00   0.0  0
 OU7  CONST_53  H7   C23  C22  C21  180.00   0.0  0
 OU7  CONST_54  H9   C22  C23  C24  180.00   0.0  0
 OU7  CONST_55  H10  C26  C25  C24  180.00   0.0  0
 OU7  CONST_56  H16  C34  N33  C32  180.00   0.0  0
 OU7  CONST_57  H15  C32  N33  C34  180.00   0.0  0
 OU7  CONST_58  H17  N02  C02  C03  180.00   0.0  0
 OU7  Var_01    N28  C27  C25  C24  175.86  30.0  2
 OU7  Var_02    C35  C30  O29  C24  -70.57  30.0  3
 OU7  Var_03    O29  C30  C35  C34  111.26  30.0  2
 OU7  Var_04    H4   C11  C04  C05  -58.23  30.0  2
 OU7  Var_05    H19  N28  C27  C25  169.48  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
 OU7  plan-1  C30  0.020
 OU7  plan-1  C32  0.020
 OU7  plan-1  C34  0.020
 OU7  plan-1  C35  0.020
 OU7  plan-1  N33  0.020
 OU7  plan-1  S31  0.020
 OU7  plan-1  H16  0.020
 OU7  plan-1  H15  0.020
 OU7  plan-2  C21  0.020
 OU7  plan-2  C23  0.020
 OU7  plan-2  C24  0.020
 OU7  plan-2  C08  0.020
 OU7  plan-2  C22  0.020
 OU7  plan-2  C25  0.020
 OU7  plan-2  C26  0.020
 OU7  plan-2  C27  0.020
 OU7  plan-2  O29  0.020
 OU7  plan-2  H7   0.020
 OU7  plan-2  H9   0.020
 OU7  plan-2  H10  0.020
 OU7  plan-3  C10  0.020
 OU7  plan-3  C02  0.020
 OU7  plan-3  C05  0.020
 OU7  plan-3  C06  0.020
 OU7  plan-3  C07  0.020
 OU7  plan-3  C09  0.020
 OU7  plan-3  C21  0.020
 OU7  plan-3  C03  0.020
 OU7  plan-3  C04  0.020
 OU7  plan-3  C08  0.020
 OU7  plan-3  N01  0.020
 OU7  plan-3  N02  0.020
 OU7  plan-3  H1   0.020
 OU7  plan-3  H2   0.020
 OU7  plan-3  H3   0.020
 OU7  plan-3  H8   0.020
 OU7  plan-3  C11  0.020
 OU7  plan-4  C02  0.020
 OU7  plan-4  N02  0.020
 OU7  plan-4  H17  0.020
 OU7  plan-4  H18  0.020

