# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 17:40:29 2021
#   Inital geometry file: a 125 line input string
#   Ligand name: 7-{3-(aminomethyl)-4-[(pyridin-3-yl)methoxy]phenyl}-4-methylquinolin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(N)nc2cc(ccc12)c3ccc(OCc4cccnc4)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
 OUS  OUS  7-{3-(aminomethyl)-4-[(pyridin-3-yl)methoxy]phenyl}-4-methylquinolin-2-amine  ligand  50  28  .  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_OUS
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
 OUS  C02  C  CR6   0   0.470  116.5413  244.2506  359.5044
 OUS  C03  C  CR16  0  -0.429  115.8651  244.7390  360.6639
 OUS  C04  C  CR6   0   0.223  116.1026  246.0018  361.1104
 OUS  C05  C  CR66  0   0.012  117.0319  246.8072  360.3820
 OUS  C06  C  CR16  0  -0.304  117.3536  248.1313  360.7340
 OUS  C07  C  CR16  0  -0.302  118.2504  248.8622  359.9998
 OUS  C08  C  CR6   0   0.106  118.8867  248.3024  358.8688
 OUS  C09  C  CR16  0  -0.381  118.5808  247.0044  358.5165
 OUS  C10  C  CR66  0   0.253  117.6527  246.2343  359.2463
 OUS  C11  C  CH3   0  -0.721  115.4165  246.5353  362.3273
 OUS  C21  C  CR6   0   0.102  119.8550  249.0975  358.0891
 OUS  C22  C  CR16  0  -0.299  120.0164  248.9124  356.7197
 OUS  C23  C  CR16  0  -0.334  120.9358  249.6575  355.9944
 OUS  C24  C  CR6   0   0.368  121.7165  250.6134  356.6338
 OUS  C25  C  CR6   0   0.029  121.5801  250.8238  358.0128
 OUS  C26  C  CR16  0  -0.341  120.6544  250.0643  358.7070
 OUS  C27  C  CH2   0  -0.340  122.4687  251.7969  358.7396
 OUS  C30  C  CH2   0  -0.228  123.1653  250.9528  354.7731
 OUS  C32  C  CR16  0  -0.087  124.6268  252.3978  353.3184
 OUS  C33  C  CR6   0  -0.004  124.4007  251.7652  354.5327
 OUS  C34  C  CR16  0  -0.166  125.3658  251.9043  355.5263
 OUS  C35  C  CR16  0  -0.300  126.5010  252.6467  355.2522
 OUS  C36  C  CR16  0  -0.060  126.6303  253.2263  353.9967
 OUS  N01  N  N     0  -0.528  117.4049  244.9690  358.8286
 OUS  N02  N  NH2   0  -0.821  116.2531  243.0028  359.0573
 OUS  N28  N  NH2   0  -0.755  123.8117  251.2489  358.8902
 OUS  N31  N  N     0  -0.382  125.7141  253.1107  353.0452
 OUS  O29  O  O2    0  -0.456  122.6130  251.3908  355.9991
 OUS  H1   H  HCR6  0   0.232  115.1634  244.0945  361.1794
 OUS  H2   H  HCR6  0   0.237  116.8802  248.5918  361.5917
 OUS  H3   H  HCR6  0   0.231  118.4506  249.8876  360.2814
 OUS  H4   H  HCR6  0   0.226  119.0647  246.5323  357.6698
 OUS  H5   H  HCH3  0   0.244  114.8480  247.4378  362.0983
 OUS  H6   H  HCH3  0   0.246  114.7286  245.8038  362.7470
 OUS  H7   H  HCH3  0   0.246  116.1391  246.8003  363.1010
 OUS  H8   H  HCR6  0   0.234  119.4043  248.1932  356.1902
 OUS  H9   H  HCR6  0   0.256  121.0165  249.4927  354.9278
 OUS  H10  H  HCR6  0   0.222  120.5741  250.2209  359.7769
 OUS  H11  H  HCH2  0   0.239  122.5457  252.7286  358.1775
 OUS  H12  H  HCH2  0   0.204  121.9912  252.0522  359.6944
 OUS  H13  H  HCH2  0   0.222  122.4587  251.0665  353.9443
 OUS  H14  H  HCH2  0   0.237  123.4246  249.8897  354.8387
 OUS  H16  H  HCR6  0   0.276  125.2166  251.4566  356.5031
 OUS  H17  H  HCR6  0   0.250  127.2759  252.7788  355.9946
 OUS  H18  H  HCR6  0   0.245  127.5088  253.8152  353.7567
 OUS  H19  H  HNH2  0   0.365  116.8716  242.5917  358.3792
 OUS  H20  H  HNH2  0   0.370  115.7938  242.3555  359.6731
 OUS  H21  H  HNH2  0   0.333  124.4129  251.9563  359.2931
 OUS  H22  H  HNH2  0   0.326  123.7864  250.4926  359.5631
 OUS  H15  H  HCR6  0   0.235  123.8869  252.3270  352.5268

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
 OUS  C36  N31  aromatic  1.326  0.020  1.326
 OUS  C36  C35  aromatic  1.389  0.020  1.389
 OUS  N31  C32  aromatic  1.329  0.020  1.329
 OUS  C35  C34  aromatic  1.384  0.020  1.384
 OUS  C32  C33  aromatic  1.388  0.020  1.388
 OUS  C34  C33  aromatic  1.392  0.020  1.392
 OUS  C33  C30  single    1.498  0.020  1.498
 OUS  C30  O29  single    1.414  0.020  1.414
 OUS  O29  C24  single    1.346  0.020  1.346
 OUS  C23  C24  aromatic  1.390  0.020  1.390
 OUS  C23  C22  aromatic  1.388  0.020  1.388
 OUS  C24  C25  aromatic  1.402  0.020  1.402
 OUS  C22  C21  aromatic  1.391  0.020  1.391
 OUS  C25  C27  single    1.505  0.020  1.505
 OUS  C25  C26  aromatic  1.384  0.020  1.384
 OUS  C21  C26  aromatic  1.398  0.020  1.398
 OUS  C21  C08  single    1.476  0.020  1.476
 OUS  C27  N28  single    1.458  0.020  1.458
 OUS  C09  C08  aromatic  1.379  0.020  1.379
 OUS  C09  C10  aromatic  1.410  0.020  1.410
 OUS  C08  C07  aromatic  1.413  0.020  1.413
 OUS  N01  C10  aromatic  1.355  0.020  1.355
 OUS  N01  C02  aromatic  1.311  0.020  1.311
 OUS  C10  C05  aromatic  1.415  0.020  1.415
 OUS  N02  C02  single    1.356  0.020  1.356
 OUS  C07  C06  aromatic  1.370  0.020  1.370
 OUS  C02  C03  aromatic  1.428  0.020  1.428
 OUS  C05  C06  aromatic  1.407  0.020  1.407
 OUS  C05  C04  aromatic  1.429  0.020  1.429
 OUS  C03  C04  aromatic  1.360  0.020  1.360
 OUS  C04  C11  single    1.495  0.020  1.495
 OUS  C03  H1   single    0.930  0.020  1.080
 OUS  C06  H2   single    0.930  0.020  1.080
 OUS  C07  H3   single    0.930  0.020  1.080
 OUS  C09  H4   single    0.930  0.020  1.080
 OUS  C11  H5   single    0.970  0.020  1.090
 OUS  C11  H6   single    0.970  0.020  1.090
 OUS  C11  H7   single    0.970  0.020  1.090
 OUS  C22  H8   single    0.930  0.020  1.080
 OUS  C23  H9   single    0.930  0.020  1.080
 OUS  C26  H10  single    0.930  0.020  1.080
 OUS  C27  H11  single    0.970  0.020  1.090
 OUS  C27  H12  single    0.970  0.020  1.090
 OUS  C30  H13  single    0.970  0.020  1.090
 OUS  C30  H14  single    0.970  0.020  1.090
 OUS  C32  H15  single    0.930  0.020  1.080
 OUS  C34  H16  single    0.930  0.020  1.080
 OUS  C35  H17  single    0.930  0.020  1.080
 OUS  C36  H18  single    0.930  0.020  1.080
 OUS  N02  H19  single    0.890  0.020  1.040
 OUS  N02  H20  single    0.890  0.020  1.040
 OUS  N28  H21  single    0.890  0.020  1.040
 OUS  N28  H22  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
 OUS  N02  C02  N01  118.31  3.000
 OUS  N02  C02  C03  118.79  3.000
 OUS  N01  C02  C03  122.88  3.000
 OUS  H1   C03  C04  120.61  3.000
 OUS  H1   C03  C02  119.31  3.000
 OUS  C04  C03  C02  120.08  3.000
 OUS  C11  C04  C05  120.80  3.000
 OUS  C11  C04  C03  121.21  3.000
 OUS  C05  C04  C03  117.99  3.000
 OUS  C10  C05  C06  118.77  3.000
 OUS  C06  C05  C04  123.46  3.000
 OUS  C10  C05  C04  117.77  3.000
 OUS  H2   C06  C07  118.94  3.000
 OUS  H2   C06  C05  119.89  3.000
 OUS  C07  C06  C05  121.16  3.000
 OUS  H3   C07  C08  120.02  3.000
 OUS  H3   C07  C06  119.15  3.000
 OUS  C08  C07  C06  120.81  3.000
 OUS  C21  C08  C09  121.17  3.000
 OUS  C09  C08  C07  118.51  3.000
 OUS  C21  C08  C07  120.32  3.000
 OUS  H4   C09  C10  117.43  3.000
 OUS  H4   C09  C08  120.70  3.000
 OUS  C10  C09  C08  121.86  3.000
 OUS  N01  C10  C09  118.09  3.000
 OUS  N01  C10  C05  123.02  3.000
 OUS  C09  C10  C05  118.89  3.000
 OUS  H7   C11  H6   107.96  3.000
 OUS  H7   C11  H5   107.04  3.000
 OUS  H6   C11  H5   107.92  3.000
 OUS  H7   C11  C04  111.08  3.000
 OUS  H6   C11  C04  111.35  3.000
 OUS  H5   C11  C04  111.31  3.000
 OUS  C26  C21  C22  117.43  3.000
 OUS  C26  C21  C08  120.94  3.000
 OUS  C22  C21  C08  121.64  3.000
 OUS  H8   C22  C23  118.39  3.000
 OUS  H8   C22  C21  120.28  3.000
 OUS  C23  C22  C21  121.31  3.000
 OUS  H9   C23  C24  121.07  3.000
 OUS  H9   C23  C22  118.86  3.000
 OUS  C24  C23  C22  120.06  3.000
 OUS  O29  C24  C25  116.24  3.000
 OUS  C25  C24  C23  120.07  3.000
 OUS  O29  C24  C23  123.68  3.000
 OUS  C27  C25  C26  120.49  3.000
 OUS  C26  C25  C24  118.44  3.000
 OUS  C27  C25  C24  120.98  3.000
 OUS  H10  C26  C25  117.73  3.000
 OUS  H10  C26  C21  119.57  3.000
 OUS  C25  C26  C21  122.69  3.000
 OUS  H12  C27  H11  106.28  3.000
 OUS  H12  C27  N28  113.47  3.000
 OUS  H11  C27  N28  108.00  3.000
 OUS  H12  C27  C25  108.29  3.000
 OUS  H11  C27  C25  110.19  3.000
 OUS  N28  C27  C25  110.53  3.000
 OUS  H14  C30  H13  107.37  3.000
 OUS  H14  C30  O29  109.93  3.000
 OUS  H13  C30  O29  111.83  3.000
 OUS  H14  C30  C33  109.91  3.000
 OUS  H13  C30  C33  110.75  3.000
 OUS  O29  C30  C33  107.05  3.000
 OUS  H15  C32  N31  116.28  3.000
 OUS  H15  C32  C33  119.81  3.000
 OUS  N31  C32  C33  123.90  3.000
 OUS  C34  C33  C32  117.78  3.000
 OUS  C34  C33  C30  120.75  3.000
 OUS  C32  C33  C30  121.47  3.000
 OUS  H16  C34  C35  120.84  3.000
 OUS  H16  C34  C33  120.40  3.000
 OUS  C35  C34  C33  118.75  3.000
 OUS  H17  C35  C36  120.19  3.000
 OUS  H17  C35  C34  121.16  3.000
 OUS  C36  C35  C34  118.64  3.000
 OUS  H18  C36  N31  116.63  3.000
 OUS  H18  C36  C35  120.14  3.000
 OUS  N31  C36  C35  123.22  3.000
 OUS  C10  N01  C02  118.25  3.000
 OUS  H20  N02  H19  115.53  3.000
 OUS  H20  N02  C02  119.20  3.000
 OUS  H19  N02  C02  117.89  3.000
 OUS  H22  N28  H21  105.80  3.000
 OUS  H22  N28  C27  109.04  3.000
 OUS  H21  N28  C27  109.00  3.000
 OUS  C36  N31  C32  117.70  3.000
 OUS  C30  O29  C24  119.35  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
 OUS  CONST_01  C09  C10  N01  C02   180.00   0.0  0
 OUS  CONST_02  C05  C10  N01  C02     0.00   0.0  0
 OUS  CONST_03  C05  C04  C03  C02     0.00   0.0  0
 OUS  CONST_04  C10  N01  C02  C03     0.00   0.0  0
 OUS  CONST_05  C10  C05  C04  C03     0.00   0.0  0
 OUS  CONST_06  C06  C05  C04  C03   180.00   0.0  0
 OUS  CONST_07  C09  C10  C05  C04   180.00   0.0  0
 OUS  CONST_08  N01  C10  C05  C04     0.00   0.0  0
 OUS  CONST_09  C07  C06  C05  C04   180.00   0.0  0
 OUS  CONST_10  N01  C02  C03  C04     0.00   0.0  0
 OUS  CONST_11  C08  C09  C10  C05     0.00   0.0  0
 OUS  CONST_12  C08  C07  C06  C05     0.00   0.0  0
 OUS  CONST_13  C21  C08  C07  C06   180.00   0.0  0
 OUS  CONST_14  C09  C08  C07  C06     0.00   0.0  0
 OUS  CONST_15  C09  C10  C05  C06     0.00   0.0  0
 OUS  CONST_16  N01  C10  C05  C06   180.00   0.0  0
 OUS  CONST_19  C10  C09  C08  C07     0.00   0.0  0
 OUS  CONST_20  C10  C05  C06  C07     0.00   0.0  0
 OUS  CONST_21  C23  C22  C21  C08   180.00   0.0  0
 OUS  CONST_22  C25  C26  C21  C08   180.00   0.0  0
 OUS  CONST_23  N01  C10  C09  C08   180.00   0.0  0
 OUS  CONST_26  C21  C08  C09  C10   180.00   0.0  0
 OUS  CONST_27  C24  C23  C22  C21     0.00   0.0  0
 OUS  CONST_28  C24  C25  C26  C21     0.00   0.0  0
 OUS  CONST_29  C25  C24  C23  C22     0.00   0.0  0
 OUS  CONST_30  C25  C26  C21  C22     0.00   0.0  0
 OUS  CONST_31  C26  C25  C24  C23     0.00   0.0  0
 OUS  CONST_32  C26  C21  C22  C23     0.00   0.0  0
 OUS  CONST_33  C35  C36  N31  C32     0.00   0.0  0
 OUS  CONST_34  C35  C34  C33  C32     0.00   0.0  0
 OUS  CONST_35  C36  N31  C32  C33     0.00   0.0  0
 OUS  CONST_36  C36  C35  C34  C33     0.00   0.0  0
 OUS  CONST_37  N31  C36  C35  C34     0.00   0.0  0
 OUS  CONST_38  N31  C32  C33  C34     0.00   0.0  0
 OUS  CONST_39  C11  C04  C03  C02   180.00   0.0  0
 OUS  CONST_40  N02  C02  C03  C04   180.00   0.0  0
 OUS  CONST_41  C11  C04  C05  C06     0.00   0.0  0
 OUS  CONST_42  N02  C02  N01  C10   180.00   0.0  0
 OUS  CONST_43  C11  C04  C05  C10   180.00   0.0  0
 OUS  CONST_44  C27  C25  C26  C21   180.00   0.0  0
 OUS  CONST_45  O29  C24  C23  C22   180.00   0.0  0
 OUS  CONST_46  C27  C25  C24  C23   180.00   0.0  0
 OUS  CONST_47  O29  C24  C25  C26   180.00   0.0  0
 OUS  CONST_48  N31  C32  C33  C30   180.00   0.0  0
 OUS  CONST_49  C35  C34  C33  C30   180.00   0.0  0
 OUS  CONST_50  H2   C06  C05  C04     0.00   0.0  0
 OUS  CONST_51  H4   C09  C10  C05   180.00   0.0  0
 OUS  CONST_52  H3   C07  C06  C05   180.00   0.0  0
 OUS  CONST_53  H1   C03  C04  C05   180.00   0.0  0
 OUS  CONST_54  H8   C22  C21  C08     0.00   0.0  0
 OUS  CONST_55  H10  C26  C21  C08     0.00   0.0  0
 OUS  CONST_56  H9   C23  C22  C21   180.00   0.0  0
 OUS  CONST_57  H18  C36  N31  C32   180.00   0.0  0
 OUS  CONST_58  H16  C34  C33  C32   180.00   0.0  0
 OUS  CONST_59  H17  C35  C34  C33   180.00   0.0  0
 OUS  CONST_60  H15  C32  C33  C34   180.00   0.0  0
 OUS  CONST_61  H19  N02  C02  C03   180.00   0.0  0
 OUS  Var_01    C33  C30  O29  C24  -162.49  30.0  1
 OUS  Var_02    N28  C27  C25  C24   -73.73  30.0  2
 OUS  Var_03    O29  C30  C33  C32  -130.35  30.0  2
 OUS  Var_04    H5   C11  C04  C03  -121.79  30.0  2
 OUS  Var_05    H21  N28  C27  C25   174.14  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
 OUS  plan-1  C08  0.020
 OUS  plan-1  C21  0.020
 OUS  plan-1  C22  0.020
 OUS  plan-1  C23  0.020
 OUS  plan-1  C24  0.020
 OUS  plan-1  C25  0.020
 OUS  plan-1  C26  0.020
 OUS  plan-1  C27  0.020
 OUS  plan-1  O29  0.020
 OUS  plan-1  H8   0.020
 OUS  plan-1  H9   0.020
 OUS  plan-1  H10  0.020
 OUS  plan-2  C30  0.020
 OUS  plan-2  C32  0.020
 OUS  plan-2  C33  0.020
 OUS  plan-2  C34  0.020
 OUS  plan-2  C35  0.020
 OUS  plan-2  C36  0.020
 OUS  plan-2  N31  0.020
 OUS  plan-2  H16  0.020
 OUS  plan-2  H17  0.020
 OUS  plan-2  H18  0.020
 OUS  plan-2  H15  0.020
 OUS  plan-3  C02  0.020
 OUS  plan-3  C03  0.020
 OUS  plan-3  C04  0.020
 OUS  plan-3  C05  0.020
 OUS  plan-3  C06  0.020
 OUS  plan-3  C07  0.020
 OUS  plan-3  C08  0.020
 OUS  plan-3  C09  0.020
 OUS  plan-3  C10  0.020
 OUS  plan-3  C11  0.020
 OUS  plan-3  C21  0.020
 OUS  plan-3  N01  0.020
 OUS  plan-3  N02  0.020
 OUS  plan-3  H1   0.020
 OUS  plan-3  H2   0.020
 OUS  plan-3  H3   0.020
 OUS  plan-3  H4   0.020
 OUS  plan-4  C02  0.020
 OUS  plan-4  N02  0.020
 OUS  plan-4  H19  0.020
 OUS  plan-4  H20  0.020

