# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 05:15:27 2021
#   Inital geometry file: a 117 line input string
#   Ligand name: 7-{3-(aminomethyl)-4-[(1,3-oxazol-4-yl)methoxy]phenyl}-4-methylquinolin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(N)nc2cc(ccc12)c3ccc(OCc4cocn4)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
 OU4  OU4  7-{3-(aminomethyl)-4-[(1,3-oxazol-4-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_OU4
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
 OU4  C02  C  CR6   0   0.447  14.5654   0.7512  23.8866
 OU4  C03  C  CR16  0  -0.451  14.9982   1.4449  22.7152
 OU4  C04  C  CR6   0   0.213  14.2059   2.3993  22.1556
 OU4  C05  C  CR66  0   0.006  12.9507   2.6789  22.7795
 OU4  C06  C  CR16  0  -0.321  12.0450   3.6441  22.3000
 OU4  C10  C  CR66  0   0.240  12.6102   1.9386  23.9369
 OU4  C07  C  CR16  0  -0.316  10.8529   3.8752  22.9353
 OU4  C08  C  CR6   0   0.093  10.5000   3.1472  24.0938
 OU4  C09  C  CR16  0  -0.393  11.3790   2.1983  24.5725
 OU4  C11  C  CH3   0  -0.749  14.6309   3.1351  20.9243
 OU4  C21  C  CR6   0   0.089   9.2156   3.4060  24.7719
 OU4  C22  C  CR16  0  -0.315   8.6744   4.6856  24.8269
 OU4  C23  C  CR16  0  -0.363   7.4692   4.9329  25.4695
 OU4  C24  C  CR6   0   0.356   6.7771   3.8894  26.0747
 OU4  C25  C  CR6   0   0.044   7.2971   2.5864  26.0390
 OU4  C26  C  CR16  0  -0.358   8.4991   2.3746  25.3866
 OU4  C27  C  CH2   0  -0.367   6.5501   1.4439  26.6752
 OU4  C30  C  CH2   0  -0.277   5.0250   5.3265  26.8132
 OU4  C32  C  CR15  0   0.161   2.5192   4.8713  29.2602
 OU4  C34  C  CR5   0   0.132   3.7725   5.2008  27.5946
 OU4  C35  C  CR15  0  -0.053   2.4993   5.3707  27.1842
 OU4  N01  N  N     0  -0.515  13.4165   0.9896  24.4710
 OU4  N02  N  NH2   0  -0.839  15.3923  -0.1705  24.4452
 OU4  N28  N  NH2   0  -0.796   5.3980   1.0440  25.8706
 OU4  N33  N  N     0  -0.419   3.7616   4.8793  28.9386
 OU4  O29  O  O2    0  -0.464   5.5983   4.0339  26.7128
 OU4  O31  O  O     0  -0.381   1.6927   5.1635  28.2498
 OU4  H1   H  HCR6  0   0.264  15.9605   1.2027  22.2802
 OU4  H2   H  HCR6  0   0.256  12.2859   4.2078  21.4077
 OU4  H3   H  HCR6  0   0.250  10.1679   4.6076  22.5279
 OU4  H4   H  HCR6  0   0.246  11.1500   1.6393  25.4719
 OU4  H5   H  HCH3  0   0.255  13.9261   2.9737  20.1068
 OU4  H6   H  HCH3  0   0.254  14.6738   4.2112  21.1005
 OU4  H7   H  HCH3  0   0.259  15.6141   2.8098  20.5901
 OU4  H8   H  HCR6  0   0.257   9.2012   5.5203  24.3817
 OU4  H9   H  HCR6  0   0.283   7.0948   5.9470  25.4929
 OU4  H10  H  HCR6  0   0.248   8.8819   1.3613  25.3410
 OU4  H11  H  HCH2  0   0.213   6.2919   1.7100  27.7082
 OU4  H12  H  HCH2  0   0.237   7.2257   0.5892  26.7396
 OU4  H13  H  HCH2  0   0.248   4.8063   5.7382  25.8228
 OU4  H14  H  HCH2  0   0.247   5.7147   6.0122  27.3169
 OU4  H16  H  HCR5  0   0.307   2.0410   5.6263  26.2431
 OU4  H17  H  HNH2  0   0.385  14.9880  -0.7966  25.1220
 OU4  H18  H  HNH2  0   0.394  16.1180  -0.5728  23.8768
 OU4  H19  H  HNH2  0   0.349   4.9616   0.2439  26.3124
 OU4  H20  H  HNH2  0   0.343   4.7011   1.7778  25.9002
 OU4  H15  H  HCR5  0   0.300   2.0780   4.6661  30.2235

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
 OU4  C11  C04  single    1.496  0.020  1.496
 OU4  C04  C03  aromatic  1.361  0.020  1.361
 OU4  C04  C05  aromatic  1.429  0.020  1.429
 OU4  C03  C02  aromatic  1.429  0.020  1.429
 OU4  C06  C05  aromatic  1.408  0.020  1.408
 OU4  C06  C07  aromatic  1.370  0.020  1.370
 OU4  C05  C10  aromatic  1.415  0.020  1.415
 OU4  C07  C08  aromatic  1.413  0.020  1.413
 OU4  C02  N02  single    1.358  0.020  1.358
 OU4  C02  N01  aromatic  1.311  0.020  1.311
 OU4  C10  N01  aromatic  1.355  0.020  1.355
 OU4  C10  C09  aromatic  1.410  0.020  1.410
 OU4  C08  C09  aromatic  1.379  0.020  1.379
 OU4  C08  C21  single    1.475  0.020  1.475
 OU4  C21  C22  aromatic  1.390  0.020  1.390
 OU4  C21  C26  aromatic  1.398  0.020  1.398
 OU4  C22  C23  aromatic  1.388  0.020  1.388
 OU4  C26  C25  aromatic  1.384  0.020  1.384
 OU4  N28  C27  single    1.461  0.020  1.461
 OU4  C23  C24  aromatic  1.391  0.020  1.391
 OU4  C25  C24  aromatic  1.403  0.020  1.403
 OU4  C25  C27  single    1.506  0.020  1.506
 OU4  C35  C34  aromatic  1.348  0.020  1.348
 OU4  C35  O31  aromatic  1.352  0.020  1.352
 OU4  C24  O29  single    1.348  0.020  1.348
 OU4  C30  C34  single    1.482  0.020  1.482
 OU4  C30  O29  single    1.418  0.020  1.418
 OU4  C34  N33  aromatic  1.382  0.020  1.382
 OU4  O31  C32  aromatic  1.338  0.020  1.338
 OU4  N33  C32  aromatic  1.283  0.020  1.283
 OU4  C03  H1   single    0.930  0.020  1.080
 OU4  C06  H2   single    0.930  0.020  1.080
 OU4  C07  H3   single    0.930  0.020  1.080
 OU4  C09  H4   single    0.930  0.020  1.080
 OU4  C11  H5   single    0.970  0.020  1.090
 OU4  C11  H6   single    0.970  0.020  1.090
 OU4  C11  H7   single    0.970  0.020  1.090
 OU4  C22  H8   single    0.930  0.020  1.080
 OU4  C23  H9   single    0.930  0.020  1.080
 OU4  C26  H10  single    0.930  0.020  1.080
 OU4  C27  H11  single    0.970  0.020  1.090
 OU4  C27  H12  single    0.970  0.020  1.090
 OU4  C30  H13  single    0.970  0.020  1.090
 OU4  C30  H14  single    0.970  0.020  1.090
 OU4  C32  H15  single    0.930  0.020  1.080
 OU4  C35  H16  single    0.930  0.020  1.080
 OU4  N02  H17  single    0.890  0.020  1.040
 OU4  N02  H18  single    0.890  0.020  1.040
 OU4  N28  H19  single    0.890  0.020  1.040
 OU4  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
 OU4  N02  C02  N01  118.27  3.000
 OU4  N01  C02  C03  122.87  3.000
 OU4  N02  C02  C03  118.84  3.000
 OU4  H1   C03  C04  120.58  3.000
 OU4  H1   C03  C02  119.32  3.000
 OU4  C04  C03  C02  120.09  3.000
 OU4  C11  C04  C05  120.83  3.000
 OU4  C05  C04  C03  117.97  3.000
 OU4  C11  C04  C03  121.20  3.000
 OU4  C10  C05  C06  118.84  3.000
 OU4  C10  C05  C04  117.77  3.000
 OU4  C06  C05  C04  123.40  3.000
 OU4  H2   C06  C07  119.20  3.000
 OU4  H2   C06  C05  119.64  3.000
 OU4  C07  C06  C05  121.15  3.000
 OU4  N01  C10  C09  118.10  3.000
 OU4  C09  C10  C05  118.84  3.000
 OU4  N01  C10  C05  123.06  3.000
 OU4  H3   C07  C08  119.94  3.000
 OU4  H3   C07  C06  119.35  3.000
 OU4  C08  C07  C06  120.69  3.000
 OU4  C21  C08  C09  121.07  3.000
 OU4  C21  C08  C07  120.26  3.000
 OU4  C09  C08  C07  118.68  3.000
 OU4  H4   C09  C08  120.56  3.000
 OU4  H4   C09  C10  117.63  3.000
 OU4  C08  C09  C10  121.80  3.000
 OU4  H7   C11  H6   107.99  3.000
 OU4  H7   C11  H5   108.01  3.000
 OU4  H6   C11  H5   106.99  3.000
 OU4  H7   C11  C04  111.25  3.000
 OU4  H6   C11  C04  111.30  3.000
 OU4  H5   C11  C04  111.13  3.000
 OU4  C26  C21  C22  117.52  3.000
 OU4  C26  C21  C08  121.25  3.000
 OU4  C22  C21  C08  121.23  3.000
 OU4  H8   C22  C23  118.39  3.000
 OU4  H8   C22  C21  120.25  3.000
 OU4  C23  C22  C21  121.35  3.000
 OU4  H9   C23  C24  121.47  3.000
 OU4  H9   C23  C22  118.54  3.000
 OU4  C24  C23  C22  119.99  3.000
 OU4  O29  C24  C25  115.82  3.000
 OU4  O29  C24  C23  124.10  3.000
 OU4  C25  C24  C23  120.08  3.000
 OU4  C27  C25  C26  120.92  3.000
 OU4  C27  C25  C24  120.65  3.000
 OU4  C26  C25  C24  118.42  3.000
 OU4  H10  C26  C25  118.00  3.000
 OU4  H10  C26  C21  119.34  3.000
 OU4  C25  C26  C21  122.64  3.000
 OU4  H12  C27  H11  106.26  3.000
 OU4  H12  C27  N28  107.84  3.000
 OU4  H11  C27  N28  113.52  3.000
 OU4  H12  C27  C25  108.18  3.000
 OU4  H11  C27  C25  109.29  3.000
 OU4  N28  C27  C25  111.48  3.000
 OU4  H14  C30  H13  107.85  3.000
 OU4  H14  C30  O29  110.41  3.000
 OU4  H13  C30  O29  111.08  3.000
 OU4  H14  C30  C34  110.05  3.000
 OU4  H13  C30  C34  109.89  3.000
 OU4  O29  C30  C34  107.57  3.000
 OU4  H15  C32  O31  117.59  3.000
 OU4  H15  C32  N33  128.36  3.000
 OU4  O31  C32  N33  114.05  3.000
 OU4  N33  C34  C35  108.54  3.000
 OU4  N33  C34  C30  122.64  3.000
 OU4  C35  C34  C30  128.83  3.000
 OU4  H16  C35  O31  118.09  3.000
 OU4  H16  C35  C34  134.21  3.000
 OU4  O31  C35  C34  107.70  3.000
 OU4  C10  N01  C02  118.24  3.000
 OU4  H18  N02  H17  114.89  3.000
 OU4  H18  N02  C02  118.57  3.000
 OU4  H17  N02  C02  117.00  3.000
 OU4  H20  N28  H19  105.26  3.000
 OU4  H20  N28  C27  109.17  3.000
 OU4  H19  N28  C27  108.41  3.000
 OU4  C34  N33  C32  104.64  3.000
 OU4  C30  O29  C24  119.00  3.000
 OU4  C35  O31  C32  105.08  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
 OU4  CONST_01  C05  C04  C03  C02     0.00   0.0  0
 OU4  CONST_02  C05  C10  N01  C02     0.00   0.0  0
 OU4  CONST_03  C09  C10  N01  C02   180.00   0.0  0
 OU4  CONST_04  C06  C05  C04  C03   180.00   0.0  0
 OU4  CONST_05  C10  C05  C04  C03     0.00   0.0  0
 OU4  CONST_06  C10  N01  C02  C03     0.00   0.0  0
 OU4  CONST_07  N01  C02  C03  C04     0.00   0.0  0
 OU4  CONST_08  C07  C06  C05  C04   180.00   0.0  0
 OU4  CONST_09  N01  C10  C05  C04     0.00   0.0  0
 OU4  CONST_10  C09  C10  C05  C04   180.00   0.0  0
 OU4  CONST_11  C08  C07  C06  C05     0.00   0.0  0
 OU4  CONST_12  C08  C09  C10  C05     0.00   0.0  0
 OU4  CONST_13  N01  C10  C05  C06   180.00   0.0  0
 OU4  CONST_14  C09  C10  C05  C06     0.00   0.0  0
 OU4  CONST_15  C09  C08  C07  C06     0.00   0.0  0
 OU4  CONST_16  C21  C08  C07  C06   180.00   0.0  0
 OU4  CONST_17  C07  C06  C05  C10     0.00   0.0  0
 OU4  CONST_18  C07  C08  C09  C10     0.00   0.0  0
 OU4  CONST_19  C21  C08  C09  C10   180.00   0.0  0
 OU4  CONST_22  N01  C10  C09  C08   180.00   0.0  0
 OU4  CONST_23  C23  C22  C21  C08   180.00   0.0  0
 OU4  CONST_24  C25  C26  C21  C08   180.00   0.0  0
 OU4  CONST_27  C24  C23  C22  C21     0.00   0.0  0
 OU4  CONST_28  C24  C25  C26  C21     0.00   0.0  0
 OU4  CONST_29  C25  C26  C21  C22     0.00   0.0  0
 OU4  CONST_30  C25  C24  C23  C22     0.00   0.0  0
 OU4  CONST_31  C26  C21  C22  C23     0.00   0.0  0
 OU4  CONST_32  C26  C25  C24  C23     0.00   0.0  0
 OU4  CONST_33  C34  C35  O31  C32     0.00   0.0  0
 OU4  CONST_34  C35  C34  N33  C32     0.00   0.0  0
 OU4  CONST_35  O31  C32  N33  C34     0.00   0.0  0
 OU4  CONST_36  N33  C32  O31  C35     0.00   0.0  0
 OU4  CONST_37  O31  C35  C34  N33     0.00   0.0  0
 OU4  CONST_38  C11  C04  C03  C02   180.00   0.0  0
 OU4  CONST_39  N02  C02  C03  C04   180.00   0.0  0
 OU4  CONST_40  C11  C04  C05  C06     0.00   0.0  0
 OU4  CONST_41  C11  C04  C05  C10   180.00   0.0  0
 OU4  CONST_42  N02  C02  N01  C10   180.00   0.0  0
 OU4  CONST_43  C27  C25  C26  C21   180.00   0.0  0
 OU4  CONST_44  O29  C24  C23  C22   180.00   0.0  0
 OU4  CONST_45  C27  C25  C24  C23   180.00   0.0  0
 OU4  CONST_46  O29  C24  C25  C26   180.00   0.0  0
 OU4  CONST_47  O31  C35  C34  C30   180.00   0.0  0
 OU4  CONST_48  C32  N33  C34  C30   180.00   0.0  0
 OU4  CONST_49  H2   C06  C05  C04     0.00   0.0  0
 OU4  CONST_50  H1   C03  C04  C05   180.00   0.0  0
 OU4  CONST_51  H3   C07  C06  C05   180.00   0.0  0
 OU4  CONST_52  H4   C09  C10  C05   180.00   0.0  0
 OU4  CONST_53  H8   C22  C21  C08     0.00   0.0  0
 OU4  CONST_54  H10  C26  C21  C08     0.00   0.0  0
 OU4  CONST_55  H9   C23  C22  C21   180.00   0.0  0
 OU4  CONST_56  H16  C35  O31  C32   180.00   0.0  0
 OU4  CONST_57  H15  C32  N33  C34   180.00   0.0  0
 OU4  CONST_58  H17  N02  C02  C03   180.00   0.0  0
 OU4  Var_01    N28  C27  C25  C24    74.74  30.0  2
 OU4  Var_02    C34  C30  O29  C24  -178.06  30.0  1
 OU4  Var_03    O29  C30  C34  C35  -112.64  30.0  2
 OU4  Var_04    H5   C11  C04  C03   119.55  30.0  2
 OU4  Var_05    H19  N28  C27  C25   176.92  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
 OU4  plan-1  C30  0.020
 OU4  plan-1  C32  0.020
 OU4  plan-1  C34  0.020
 OU4  plan-1  C35  0.020
 OU4  plan-1  N33  0.020
 OU4  plan-1  O31  0.020
 OU4  plan-1  H16  0.020
 OU4  plan-1  H15  0.020
 OU4  plan-2  C08  0.020
 OU4  plan-2  C21  0.020
 OU4  plan-2  C22  0.020
 OU4  plan-2  C23  0.020
 OU4  plan-2  C24  0.020
 OU4  plan-2  C25  0.020
 OU4  plan-2  C26  0.020
 OU4  plan-2  C27  0.020
 OU4  plan-2  O29  0.020
 OU4  plan-2  H8   0.020
 OU4  plan-2  H9   0.020
 OU4  plan-2  H10  0.020
 OU4  plan-3  C02  0.020
 OU4  plan-3  C03  0.020
 OU4  plan-3  C04  0.020
 OU4  plan-3  C05  0.020
 OU4  plan-3  C06  0.020
 OU4  plan-3  C10  0.020
 OU4  plan-3  C07  0.020
 OU4  plan-3  C08  0.020
 OU4  plan-3  C09  0.020
 OU4  plan-3  C11  0.020
 OU4  plan-3  C21  0.020
 OU4  plan-3  N01  0.020
 OU4  plan-3  N02  0.020
 OU4  plan-3  H1   0.020
 OU4  plan-3  H2   0.020
 OU4  plan-3  H3   0.020
 OU4  plan-3  H4   0.020
 OU4  plan-4  C02  0.020
 OU4  plan-4  N02  0.020
 OU4  plan-4  H17  0.020
 OU4  plan-4  H18  0.020

