# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 04:47:35 2021
#   Inital geometry file: a 117 line input string
#   Ligand name: 7-{3-(aminomethyl)-4-[(1,3-thiazol-4-yl)methoxy]phenyl}-4-methylquinolin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(N)nc2cc(ccc12)c3ccc(OCc4cscn4)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
 OUJ  OUJ  7-{3-(aminomethyl)-4-[(1,3-thiazol-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 OK
;

data_comp_OUJ
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
 OUJ  C12  C  CR16  0  -0.315  121.2431  247.1818  357.7007
 OUJ  C15  C  CR6   0   0.021  121.4114  249.9653  357.7704
 OUJ  C16  C  CR16  0  -0.358  120.4634  249.2839  358.5150
 OUJ  C17  C  CH2   0  -0.345  121.4887  251.4688  357.8196
 OUJ  C20  C  CH2   0  -0.234  124.3041  249.3000  355.6822
 OUJ  C14  C  CR6   0   0.371  122.2975  249.2200  356.9777
 OUJ  C11  C  CR6   0   0.090  120.3538  247.8895  358.5022
 OUJ  C22  C  CR15  0  -0.228  127.2246  251.1154  354.6667
 OUJ  C24  C  CR5   0   0.289  125.3611  250.3445  355.5224
 OUJ  C25  C  CR15  0  -0.552  125.4190  251.5123  356.2177
 OUJ  C02  C  CR6   0   0.449  116.2571  243.6282  359.7224
 OUJ  C03  C  CR16  0  -0.452  115.8101  244.0689  361.0061
 OUJ  C04  C  CR6   0   0.213  116.3470  245.1853  361.5691
 OUJ  C05  C  CR66  0   0.006  117.3524  245.8897  360.8366
 OUJ  C06  C  CR16  0  -0.322  117.9794  247.0591  361.3068
 OUJ  C07  C  CR16  0  -0.317  118.9377  247.6982  360.5634
 OUJ  C08  C  CR6   0   0.092  119.3230  247.1976  359.2993
 OUJ  C09  C  CR16  0  -0.392  118.7163  246.0519  358.8291
 OUJ  C10  C  CR66  0   0.240  117.7308  245.3734  359.5743
 OUJ  C13  C  CR16  0  -0.363  122.2037  247.8336  356.9403
 OUJ  N01  N  N     0  -0.517  117.1831  244.2562  359.0383
 OUJ  N02  N  NH2   0  -0.839  115.6775  242.5356  359.1656
 OUJ  N18  N  NH2   0  -0.776  122.6819  251.9204  358.5250
 OUJ  N23  N  N     0  -0.380  126.3868  250.1298  354.6471
 OUJ  O19  O  O2    0  -0.463  123.1878  249.9305  356.2646
 OUJ  S21  S  S2    0   0.219  126.8191  252.3805  355.7532
 OUJ  H1   H  HCR6  0   0.256  121.2043  246.1002  357.6685
 OUJ  H2   H  HCR6  0   0.248  119.7689  249.8671  359.1096
 OUJ  H3   H  HCH2  0   0.234  121.5272  251.8689  356.8046
 OUJ  H4   H  HCH2  0   0.216  120.5562  251.8421  358.2618
 OUJ  H5   H  HCH2  0   0.249  124.0535  248.8561  354.7125
 OUJ  H6   H  HCH2  0   0.250  124.6829  248.4932  356.3208
 OUJ  H8   H  HCR5  0   0.321  124.7295  251.8755  356.9679
 OUJ  H9   H  HCR6  0   0.264  115.0454  243.5026  361.5244
 OUJ  H10  H  HCR6  0   0.256  117.7106  247.4611  362.2756
 OUJ  H11  H  HCR6  0   0.251  119.4186  248.5825  360.9617
 OUJ  H12  H  HCR6  0   0.245  118.9673  245.6532  357.8534
 OUJ  H13  H  HCR6  0   0.280  122.8664  247.2435  356.3211
 OUJ  H17  H  HNH2  0   0.386  116.1449  242.1104  358.3822
 OUJ  H18  H  HNH2  0   0.396  115.1610  241.9049  359.7540
 OUJ  H19  H  HNH2  0   0.351  122.7271  252.9305  358.4789
 OUJ  H20  H  HNH2  0   0.343  122.5973  251.6909  359.5077
 OUJ  C4A  C  CH3   0  -0.750  115.9031  245.6650  362.9148
 OUJ  H7   H  HCR5  0   0.301  128.1134  251.1666  354.0535
 OUJ  H14  H  HCH3  0   0.255  115.5001  246.6775  362.8604
 OUJ  H15  H  HCH3  0   0.260  115.1327  245.0177  363.3289
 OUJ  H16  H  HCH3  0   0.255  116.7371  245.6914  363.6180

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
 OUJ  C22  N23  aromatic  1.294  0.020  1.294
 OUJ  C22  S21  aromatic  1.716  0.020  1.716
 OUJ  N23  C24  aromatic  1.365  0.020  1.365
 OUJ  S21  C25  aromatic  1.712  0.020  1.712
 OUJ  C24  C25  aromatic  1.360  0.020  1.360
 OUJ  C24  C20  single    1.495  0.020  1.495
 OUJ  C20  O19  single    1.408  0.020  1.408
 OUJ  O19  C14  single    1.344  0.020  1.344
 OUJ  C13  C14  aromatic  1.390  0.020  1.390
 OUJ  C13  C12  aromatic  1.388  0.020  1.388
 OUJ  C14  C15  aromatic  1.403  0.020  1.403
 OUJ  C12  C11  aromatic  1.391  0.020  1.391
 OUJ  C15  C17  single    1.506  0.020  1.506
 OUJ  C15  C16  aromatic  1.385  0.020  1.385
 OUJ  C11  C16  aromatic  1.399  0.020  1.399
 OUJ  C11  C08  single    1.475  0.020  1.475
 OUJ  C17  N18  single    1.458  0.020  1.458
 OUJ  C09  C08  aromatic  1.379  0.020  1.379
 OUJ  C09  C10  aromatic  1.410  0.020  1.410
 OUJ  C08  C07  aromatic  1.413  0.020  1.413
 OUJ  N01  C10  aromatic  1.355  0.020  1.355
 OUJ  N01  C02  aromatic  1.311  0.020  1.311
 OUJ  C10  C05  aromatic  1.415  0.020  1.415
 OUJ  N02  C02  single    1.356  0.020  1.356
 OUJ  C02  C03  aromatic  1.429  0.020  1.429
 OUJ  C07  C06  aromatic  1.371  0.020  1.371
 OUJ  C05  C06  aromatic  1.408  0.020  1.408
 OUJ  C05  C04  aromatic  1.430  0.020  1.430
 OUJ  C03  C04  aromatic  1.361  0.020  1.361
 OUJ  C04  C4A  single    1.496  0.020  1.496
 OUJ  C12  H1   single    0.930  0.020  1.080
 OUJ  C16  H2   single    0.930  0.020  1.080
 OUJ  C17  H3   single    0.970  0.020  1.090
 OUJ  C17  H4   single    0.970  0.020  1.090
 OUJ  C20  H5   single    0.970  0.020  1.090
 OUJ  C20  H6   single    0.970  0.020  1.090
 OUJ  C22  H7   single    0.930  0.020  1.080
 OUJ  C25  H8   single    0.930  0.020  1.080
 OUJ  C03  H9   single    0.930  0.020  1.080
 OUJ  C06  H10  single    0.930  0.020  1.080
 OUJ  C07  H11  single    0.930  0.020  1.080
 OUJ  C09  H12  single    0.930  0.020  1.080
 OUJ  C13  H13  single    0.930  0.020  1.080
 OUJ  C4A  H14  single    0.970  0.020  1.090
 OUJ  C4A  H15  single    0.970  0.020  1.090
 OUJ  C4A  H16  single    0.970  0.020  1.090
 OUJ  N02  H17  single    0.890  0.020  1.040
 OUJ  N02  H18  single    0.890  0.020  1.040
 OUJ  N18  H19  single    0.890  0.020  1.040
 OUJ  N18  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
 OUJ  H1   C12  C13  118.53  3.000
 OUJ  H1   C12  C11  120.17  3.000
 OUJ  C13  C12  C11  121.30  3.000
 OUJ  C14  C15  C17  121.08  3.000
 OUJ  C17  C15  C16  120.58  3.000
 OUJ  C14  C15  C16  118.34  3.000
 OUJ  H2   C16  C11  119.40  3.000
 OUJ  H2   C16  C15  117.94  3.000
 OUJ  C11  C16  C15  122.64  3.000
 OUJ  H4   C17  H3   106.25  3.000
 OUJ  H4   C17  N18  113.28  3.000
 OUJ  H3   C17  N18  107.91  3.000
 OUJ  H4   C17  C15  108.00  3.000
 OUJ  H3   C17  C15  109.71  3.000
 OUJ  N18  C17  C15  111.53  3.000
 OUJ  H6   C20  H5   107.25  3.000
 OUJ  H6   C20  O19  111.25  3.000
 OUJ  H5   C20  O19  111.48  3.000
 OUJ  H6   C20  C24  109.41  3.000
 OUJ  H5   C20  C24  110.51  3.000
 OUJ  O19  C20  C24  106.97  3.000
 OUJ  O19  C14  C13  123.90  3.000
 OUJ  C13  C14  C15  120.15  3.000
 OUJ  O19  C14  C15  115.93  3.000
 OUJ  C08  C11  C16  121.16  3.000
 OUJ  C08  C11  C12  121.30  3.000
 OUJ  C16  C11  C12  117.54  3.000
 OUJ  H7   C22  S21  121.23  3.000
 OUJ  H7   C22  N23  124.05  3.000
 OUJ  S21  C22  N23  114.72  3.000
 OUJ  N23  C24  C25  115.51  3.000
 OUJ  C25  C24  C20  125.13  3.000
 OUJ  N23  C24  C20  119.34  3.000
 OUJ  H8   C25  S21  122.64  3.000
 OUJ  H8   C25  C24  127.99  3.000
 OUJ  S21  C25  C24  109.36  3.000
 OUJ  N02  C02  N01  118.25  3.000
 OUJ  N02  C02  C03  118.92  3.000
 OUJ  N01  C02  C03  122.81  3.000
 OUJ  H9   C03  C04  120.62  3.000
 OUJ  H9   C03  C02  119.30  3.000
 OUJ  C04  C03  C02  120.09  3.000
 OUJ  C4A  C04  C05  120.77  3.000
 OUJ  C4A  C04  C03  121.21  3.000
 OUJ  C05  C04  C03  118.02  3.000
 OUJ  C10  C05  C06  118.81  3.000
 OUJ  C06  C05  C04  123.46  3.000
 OUJ  C10  C05  C04  117.73  3.000
 OUJ  H10  C06  C07  119.05  3.000
 OUJ  H10  C06  C05  119.78  3.000
 OUJ  C07  C06  C05  121.16  3.000
 OUJ  H11  C07  C08  119.83  3.000
 OUJ  H11  C07  C06  119.46  3.000
 OUJ  C08  C07  C06  120.69  3.000
 OUJ  C09  C08  C07  118.64  3.000
 OUJ  C07  C08  C11  120.50  3.000
 OUJ  C09  C08  C11  120.85  3.000
 OUJ  H12  C09  C10  117.45  3.000
 OUJ  H12  C09  C08  120.72  3.000
 OUJ  C10  C09  C08  121.82  3.000
 OUJ  N01  C10  C09  118.06  3.000
 OUJ  N01  C10  C05  123.07  3.000
 OUJ  C09  C10  C05  118.87  3.000
 OUJ  H13  C13  C14  121.20  3.000
 OUJ  H13  C13  C12  118.78  3.000
 OUJ  C14  C13  C12  120.03  3.000
 OUJ  C10  N01  C02  118.29  3.000
 OUJ  H18  N02  H17  115.41  3.000
 OUJ  H18  N02  C02  118.99  3.000
 OUJ  H17  N02  C02  117.48  3.000
 OUJ  H20  N18  H19  105.90  3.000
 OUJ  H20  N18  C17  109.33  3.000
 OUJ  H19  N18  C17  108.89  3.000
 OUJ  C24  N23  C22  110.92  3.000
 OUJ  C14  O19  C20  120.53  3.000
 OUJ  C25  S21  C22   89.49  3.000
 OUJ  H16  C4A  H15  108.07  3.000
 OUJ  H16  C4A  H14  106.97  3.000
 OUJ  H15  C4A  H14  108.03  3.000
 OUJ  H16  C4A  C04  111.14  3.000
 OUJ  H15  C4A  C04  111.21  3.000
 OUJ  H14  C4A  C04  111.24  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
 OUJ  CONST_01  C15  C14  C13  C12     0.00   0.0  0
 OUJ  CONST_02  C15  C16  C11  C12     0.00   0.0  0
 OUJ  CONST_05  C08  C11  C16  C15   180.00   0.0  0
 OUJ  CONST_06  C13  C14  C15  C16     0.00   0.0  0
 OUJ  CONST_07  C13  C12  C11  C16     0.00   0.0  0
 OUJ  CONST_10  C11  C12  C13  C14     0.00   0.0  0
 OUJ  CONST_11  C11  C16  C15  C14     0.00   0.0  0
 OUJ  CONST_12  C10  C09  C08  C11   180.00   0.0  0
 OUJ  CONST_13  C06  C07  C08  C11   180.00   0.0  0
 OUJ  CONST_14  C25  C24  N23  C22     0.00   0.0  0
 OUJ  CONST_15  C24  C25  S21  C22     0.00   0.0  0
 OUJ  CONST_16  S21  C22  N23  C24     0.00   0.0  0
 OUJ  CONST_17  N23  C22  S21  C25     0.00   0.0  0
 OUJ  CONST_18  C09  C10  N01  C02   180.00   0.0  0
 OUJ  CONST_19  C05  C10  N01  C02     0.00   0.0  0
 OUJ  CONST_20  C05  C04  C03  C02     0.00   0.0  0
 OUJ  CONST_21  C10  N01  C02  C03     0.00   0.0  0
 OUJ  CONST_22  C10  C05  C04  C03     0.00   0.0  0
 OUJ  CONST_23  C06  C05  C04  C03   180.00   0.0  0
 OUJ  CONST_24  C09  C10  C05  C04   180.00   0.0  0
 OUJ  CONST_25  N01  C10  C05  C04     0.00   0.0  0
 OUJ  CONST_26  C07  C06  C05  C04   180.00   0.0  0
 OUJ  CONST_27  N01  C02  C03  C04     0.00   0.0  0
 OUJ  CONST_28  C08  C09  C10  C05     0.00   0.0  0
 OUJ  CONST_29  C08  C07  C06  C05     0.00   0.0  0
 OUJ  CONST_30  C09  C08  C07  C06     0.00   0.0  0
 OUJ  CONST_31  C09  C10  C05  C06     0.00   0.0  0
 OUJ  CONST_32  N01  C10  C05  C06   180.00   0.0  0
 OUJ  CONST_33  C10  C09  C08  C07     0.00   0.0  0
 OUJ  CONST_34  C10  C05  C06  C07     0.00   0.0  0
 OUJ  CONST_35  C13  C12  C11  C08   180.00   0.0  0
 OUJ  CONST_36  N01  C10  C09  C08   180.00   0.0  0
 OUJ  CONST_37  S21  C25  C24  N23     0.00   0.0  0
 OUJ  CONST_38  O19  C14  C13  C12   180.00   0.0  0
 OUJ  CONST_39  O19  C14  C15  C16   180.00   0.0  0
 OUJ  CONST_40  C13  C14  C15  C17   180.00   0.0  0
 OUJ  CONST_41  C11  C16  C15  C17   180.00   0.0  0
 OUJ  CONST_42  C22  N23  C24  C20   180.00   0.0  0
 OUJ  CONST_43  S21  C25  C24  C20   180.00   0.0  0
 OUJ  CONST_44  C4A  C04  C03  C02   180.00   0.0  0
 OUJ  CONST_45  N02  C02  C03  C04   180.00   0.0  0
 OUJ  CONST_46  C4A  C04  C05  C06     0.00   0.0  0
 OUJ  CONST_47  N02  C02  N01  C10   180.00   0.0  0
 OUJ  CONST_48  C4A  C04  C05  C10   180.00   0.0  0
 OUJ  CONST_49  H2   C16  C11  C12   180.00   0.0  0
 OUJ  CONST_50  H13  C13  C14  C15   180.00   0.0  0
 OUJ  CONST_51  H1   C12  C11  C16   180.00   0.0  0
 OUJ  CONST_52  H12  C09  C08  C11     0.00   0.0  0
 OUJ  CONST_53  H11  C07  C08  C11     0.00   0.0  0
 OUJ  CONST_54  H8   C25  S21  C22   180.00   0.0  0
 OUJ  CONST_55  H7   C22  N23  C24   180.00   0.0  0
 OUJ  CONST_56  H10  C06  C05  C04     0.00   0.0  0
 OUJ  CONST_57  H9   C03  C04  C05   180.00   0.0  0
 OUJ  CONST_58  H17  N02  C02  C03   180.00   0.0  0
 OUJ  Var_01    N18  C17  C15  C16   109.39  30.0  2
 OUJ  Var_02    C13  C14  O19  C20   -15.93  30.0  2
 OUJ  Var_03    C24  C20  O19  C14  -154.97  30.0  1
 OUJ  Var_04    O19  C20  C24  C25    21.06  30.0  2
 OUJ  Var_05    H14  C4A  C04  C03  -120.72  30.0  2
 OUJ  Var_06    H19  N18  C17  C15   176.13  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
 OUJ  plan-1  C20  0.020
 OUJ  plan-1  C22  0.020
 OUJ  plan-1  C24  0.020
 OUJ  plan-1  C25  0.020
 OUJ  plan-1  N23  0.020
 OUJ  plan-1  S21  0.020
 OUJ  plan-1  H8   0.020
 OUJ  plan-1  H7   0.020
 OUJ  plan-2  C12  0.020
 OUJ  plan-2  C15  0.020
 OUJ  plan-2  C16  0.020
 OUJ  plan-2  C17  0.020
 OUJ  plan-2  C14  0.020
 OUJ  plan-2  C11  0.020
 OUJ  plan-2  C08  0.020
 OUJ  plan-2  C13  0.020
 OUJ  plan-2  O19  0.020
 OUJ  plan-2  H1   0.020
 OUJ  plan-2  H2   0.020
 OUJ  plan-2  H13  0.020
 OUJ  plan-3  C11  0.020
 OUJ  plan-3  C02  0.020
 OUJ  plan-3  C03  0.020
 OUJ  plan-3  C04  0.020
 OUJ  plan-3  C05  0.020
 OUJ  plan-3  C06  0.020
 OUJ  plan-3  C07  0.020
 OUJ  plan-3  C08  0.020
 OUJ  plan-3  C09  0.020
 OUJ  plan-3  C10  0.020
 OUJ  plan-3  N01  0.020
 OUJ  plan-3  N02  0.020
 OUJ  plan-3  H9   0.020
 OUJ  plan-3  H10  0.020
 OUJ  plan-3  H11  0.020
 OUJ  plan-3  H12  0.020
 OUJ  plan-3  C4A  0.020
 OUJ  plan-4  C02  0.020
 OUJ  plan-4  N02  0.020
 OUJ  plan-4  H17  0.020
 OUJ  plan-4  H18  0.020

