# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 04:45:13 2021
#   Inital geometry file: a 125 line input string
#   Ligand name: 7-{3-(aminomethyl)-4-[(pyridin-2-yl)methoxy]phenyl}-4-methylquinolin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(N)nc2cc(ccc12)c3ccc(OCc4ccccn4)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
 OS7  OS7  7-{3-(aminomethyl)-4-[(pyridin-2-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 OK
;

data_comp_OS7
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
 OS7  C10  C  CR66  0   0.239  12.5726   1.2804  58.7152
 OS7  C11  C  CR6   0   0.100  14.6892   4.2081  57.5674
 OS7  C13  C  CR16  0  -0.304  15.3296   6.3578  56.6766
 OS7  C14  C  CR6   0   0.301  16.4120   5.7753  56.0248
 OS7  C15  C  CR6   0   0.053  16.6560   4.4082  56.1371
 OS7  C16  C  CR16  0  -0.345  15.7839   3.6503  56.9136
 OS7  C17  C  CH2   0  -0.372  17.8286   3.7306  55.4748
 OS7  C20  C  CH2   0  -0.180  18.2816   7.1771  55.9518
 OS7  C22  C  CR6   0   0.182  19.1355   7.9691  55.0025
 OS7  C23  C  CR16  0  -0.335  18.9086   8.0164  53.6328
 OS7  C02  C  CR6   0   0.451  11.4804  -0.7183  58.9396
 OS7  C03  C  CR16  0  -0.452  10.8747  -0.2892  60.1609
 OS7  C04  C  CR6   0   0.214  11.1353   0.9515  60.6533
 OS7  C05  C  CR66  0   0.008  12.0190   1.7962  59.9116
 OS7  C06  C  CR16  0  -0.322  12.3611   3.1016  60.3118
 OS7  C07  C  CR16  0  -0.313  13.2122   3.8723  59.5629
 OS7  C08  C  CR6   0   0.085  13.7728   3.3712  58.3673
 OS7  C09  C  CR16  0  -0.386  13.4465   2.0936  57.9649
 OS7  C12  C  CR16  0  -0.321  14.4765   5.5829  57.4398
 OS7  C24  C  CR16  0  -0.148  19.7653   8.7759  52.8482
 OS7  C25  C  CR16  0  -0.327  20.8107   9.4556  53.4514
 OS7  C26  C  CR16  0  -0.077  20.9511   9.3425  54.8272
 OS7  C4A  C  CH3   0  -0.750  10.5188   1.4221  61.9319
 OS7  N01  N  N     0  -0.517  12.2990   0.0381  58.2484
 OS7  N02  N  NH2   0  -0.840  11.1698  -1.9447  58.4530
 OS7  N18  N  NH2   0  -0.790  18.7100   3.1453  56.4777
 OS7  N21  N  N     0  -0.428  20.1381   8.6209  55.5854
 OS7  O19  O  O2    0  -0.507  17.2194   6.5624  55.2523
 OS7  H1   H  HCR6  0   0.265  15.1496   7.4205  56.5687
 OS7  H2   H  HCR6  0   0.249  15.9858   2.5908  57.0199
 OS7  H3   H  HCH2  0   0.245  17.4483   2.9158  54.8537
 OS7  H4   H  HCH2  0   0.226  18.3293   4.4257  54.7930
 OS7  H5   H  HCH2  0   0.242  18.9074   6.4269  56.4519
 OS7  H6   H  HCH2  0   0.252  17.8981   7.8426  56.7345
 OS7  H7   H  HCR6  0   0.270  18.0867   7.4792  53.1826
 OS7  H8   H  HCR6  0   0.265  10.2067  -0.9614  60.6859
 OS7  H9   H  HCR6  0   0.257  11.9540   3.5068  61.2295
 OS7  H10  H  HCR6  0   0.252  13.4728   4.8650  59.9068
 OS7  H11  H  HCR6  0   0.247  13.8396   1.6871  57.0406
 OS7  H12  H  HCR6  0   0.257  13.6253   6.0509  57.9179
 OS7  H13  H  HCR6  0   0.274  19.6144   8.8336  51.7781
 OS7  H14  H  HCR6  0   0.270  21.5011  10.0579  52.8776
 OS7  H15  H  HCR6  0   0.264  21.7560   9.8586  55.3387
 OS7  H16  H  HCH3  0   0.254   9.9284   2.3268  61.7782
 OS7  H17  H  HCH3  0   0.260   9.8646   0.6632  62.3567
 OS7  H18  H  HCH3  0   0.255  11.2843   1.6613  62.6723
 OS7  H19  H  HNH2  0   0.386  11.7445  -2.3165  57.7154
 OS7  H20  H  HNH2  0   0.397  10.7619  -2.6256  59.0700
 OS7  H21  H  HNH2  0   0.352  19.4560   2.6462  56.0092
 OS7  H22  H  HNH2  0   0.342  19.1606   3.8830  57.0054

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
 OS7  C25  C26  aromatic  1.388  0.020  1.388
 OS7  C25  C24  aromatic  1.385  0.020  1.385
 OS7  C26  N21  aromatic  1.325  0.020  1.325
 OS7  C24  C23  aromatic  1.388  0.020  1.388
 OS7  N21  C22  aromatic  1.330  0.020  1.330
 OS7  C23  C22  aromatic  1.389  0.020  1.389
 OS7  C22  C20  single    1.503  0.020  1.503
 OS7  O19  C20  single    1.413  0.020  1.413
 OS7  O19  C14  single    1.367  0.020  1.367
 OS7  C17  C15  single    1.508  0.020  1.508
 OS7  C17  N18  single    1.458  0.020  1.458
 OS7  C14  C15  aromatic  1.393  0.020  1.393
 OS7  C14  C13  aromatic  1.391  0.020  1.391
 OS7  C15  C16  aromatic  1.392  0.020  1.392
 OS7  C13  C12  aromatic  1.382  0.020  1.382
 OS7  C16  C11  aromatic  1.392  0.020  1.392
 OS7  C12  C11  aromatic  1.397  0.020  1.397
 OS7  C11  C08  single    1.477  0.020  1.477
 OS7  C09  C08  aromatic  1.379  0.020  1.379
 OS7  C09  C10  aromatic  1.410  0.020  1.410
 OS7  C08  C07  aromatic  1.412  0.020  1.412
 OS7  N01  C10  aromatic  1.355  0.020  1.355
 OS7  N01  C02  aromatic  1.311  0.020  1.311
 OS7  N02  C02  single    1.355  0.020  1.355
 OS7  C10  C05  aromatic  1.416  0.020  1.416
 OS7  C02  C03  aromatic  1.429  0.020  1.429
 OS7  C07  C06  aromatic  1.371  0.020  1.371
 OS7  C05  C06  aromatic  1.408  0.020  1.408
 OS7  C05  C04  aromatic  1.430  0.020  1.430
 OS7  C03  C04  aromatic  1.360  0.020  1.360
 OS7  C04  C4A  single    1.495  0.020  1.495
 OS7  C13  H1   single    0.930  0.020  1.080
 OS7  C16  H2   single    0.930  0.020  1.080
 OS7  C17  H3   single    0.970  0.020  1.090
 OS7  C17  H4   single    0.970  0.020  1.090
 OS7  C20  H5   single    0.970  0.020  1.090
 OS7  C20  H6   single    0.970  0.020  1.090
 OS7  C23  H7   single    0.930  0.020  1.080
 OS7  C03  H8   single    0.930  0.020  1.080
 OS7  C06  H9   single    0.930  0.020  1.080
 OS7  C07  H10  single    0.930  0.020  1.080
 OS7  C09  H11  single    0.930  0.020  1.080
 OS7  C12  H12  single    0.930  0.020  1.080
 OS7  C24  H13  single    0.930  0.020  1.080
 OS7  C25  H14  single    0.930  0.020  1.080
 OS7  C26  H15  single    0.930  0.020  1.080
 OS7  C4A  H16  single    0.970  0.020  1.090
 OS7  C4A  H17  single    0.970  0.020  1.090
 OS7  C4A  H18  single    0.970  0.020  1.090
 OS7  N02  H19  single    0.890  0.020  1.040
 OS7  N02  H20  single    0.890  0.020  1.040
 OS7  N18  H21  single    0.890  0.020  1.040
 OS7  N18  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
 OS7  N01  C10  C09  118.08  3.000
 OS7  N01  C10  C05  123.11  3.000
 OS7  C09  C10  C05  118.81  3.000
 OS7  C12  C11  C08  120.85  3.000
 OS7  C08  C11  C16  121.03  3.000
 OS7  C12  C11  C16  118.12  3.000
 OS7  H1   C13  C12  120.16  3.000
 OS7  H1   C13  C14  119.56  3.000
 OS7  C12  C13  C14  120.27  3.000
 OS7  O19  C14  C15  120.48  3.000
 OS7  C15  C14  C13  120.62  3.000
 OS7  O19  C14  C13  118.90  3.000
 OS7  C17  C15  C16  119.19  3.000
 OS7  C16  C15  C14  118.00  3.000
 OS7  C17  C15  C14  122.81  3.000
 OS7  H2   C16  C15  118.05  3.000
 OS7  H2   C16  C11  119.49  3.000
 OS7  C15  C16  C11  122.45  3.000
 OS7  H4   C17  H3   106.17  3.000
 OS7  H4   C17  N18  114.00  3.000
 OS7  H3   C17  N18  107.58  3.000
 OS7  H4   C17  C15  110.12  3.000
 OS7  H3   C17  C15  108.31  3.000
 OS7  N18  C17  C15  110.40  3.000
 OS7  H6   C20  H5   106.80  3.000
 OS7  H6   C20  O19  110.77  3.000
 OS7  H5   C20  O19  110.91  3.000
 OS7  H6   C20  C22  109.26  3.000
 OS7  H5   C20  C22  108.91  3.000
 OS7  O19  C20  C22  110.12  3.000
 OS7  N21  C22  C23  122.58  3.000
 OS7  C23  C22  C20  123.23  3.000
 OS7  N21  C22  C20  114.19  3.000
 OS7  H7   C23  C24  120.41  3.000
 OS7  H7   C23  C22  121.22  3.000
 OS7  C24  C23  C22  118.37  3.000
 OS7  N02  C02  N01  118.41  3.000
 OS7  N02  C02  C03  118.77  3.000
 OS7  N01  C02  C03  122.80  3.000
 OS7  H8   C03  C04  120.58  3.000
 OS7  H8   C03  C02  119.28  3.000
 OS7  C04  C03  C02  120.13  3.000
 OS7  C4A  C04  C05  120.82  3.000
 OS7  C4A  C04  C03  121.17  3.000
 OS7  C05  C04  C03  118.01  3.000
 OS7  C06  C05  C04  123.41  3.000
 OS7  C04  C05  C10  117.70  3.000
 OS7  C06  C05  C10  118.89  3.000
 OS7  H9   C06  C07  119.08  3.000
 OS7  H9   C06  C05  119.79  3.000
 OS7  C07  C06  C05  121.13  3.000
 OS7  H10  C07  C08  119.92  3.000
 OS7  H10  C07  C06  119.44  3.000
 OS7  C08  C07  C06  120.62  3.000
 OS7  C09  C08  C07  118.81  3.000
 OS7  C07  C08  C11  120.25  3.000
 OS7  C09  C08  C11  120.93  3.000
 OS7  H11  C09  C08  120.72  3.000
 OS7  H11  C09  C10  117.54  3.000
 OS7  C08  C09  C10  121.72  3.000
 OS7  H12  C12  C13  119.12  3.000
 OS7  H12  C12  C11  120.32  3.000
 OS7  C13  C12  C11  120.54  3.000
 OS7  H13  C24  C25  120.64  3.000
 OS7  H13  C24  C23  120.14  3.000
 OS7  C25  C24  C23  119.22  3.000
 OS7  H14  C25  C26  120.47  3.000
 OS7  H14  C25  C24  121.62  3.000
 OS7  C26  C25  C24  117.92  3.000
 OS7  H15  C26  N21  116.40  3.000
 OS7  H15  C26  C25  120.27  3.000
 OS7  N21  C26  C25  123.33  3.000
 OS7  H18  C4A  H17  108.04  3.000
 OS7  H18  C4A  H16  107.06  3.000
 OS7  H17  C4A  H16  107.93  3.000
 OS7  H18  C4A  C04  111.09  3.000
 OS7  H17  C4A  C04  111.22  3.000
 OS7  H16  C4A  C04  111.32  3.000
 OS7  C02  N01  C10  118.25  3.000
 OS7  H20  N02  H19  115.55  3.000
 OS7  H20  N02  C02  119.05  3.000
 OS7  H19  N02  C02  117.81  3.000
 OS7  H22  N18  H21  105.80  3.000
 OS7  H22  N18  C17  109.58  3.000
 OS7  H21  N18  C17  108.97  3.000
 OS7  C26  N21  C22  118.58  3.000
 OS7  C20  O19  C14  114.52  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
 OS7  CONST_01  C11  C08  C09  C10   180.00   0.0  0
 OS7  CONST_02  C07  C08  C09  C10     0.00   0.0  0
 OS7  CONST_03  C03  C02  N01  C10     0.00   0.0  0
 OS7  CONST_04  C07  C06  C05  C10     0.00   0.0  0
 OS7  CONST_05  C03  C04  C05  C10     0.00   0.0  0
 OS7  CONST_06  C14  C15  C16  C11     0.00   0.0  0
 OS7  CONST_07  C14  C13  C12  C11     0.00   0.0  0
 OS7  CONST_08  C06  C07  C08  C11   180.00   0.0  0
 OS7  CONST_09  C16  C15  C14  C13     0.00   0.0  0
 OS7  CONST_10  C16  C11  C12  C13     0.00   0.0  0
 OS7  CONST_11  C08  C11  C12  C13   180.00   0.0  0
 OS7  CONST_12  C12  C13  C14  C15     0.00   0.0  0
 OS7  CONST_13  C12  C11  C16  C15     0.00   0.0  0
 OS7  CONST_14  C08  C11  C16  C15   180.00   0.0  0
 OS7  CONST_17  C25  C26  N21  C22     0.00   0.0  0
 OS7  CONST_18  C25  C24  C23  C22     0.00   0.0  0
 OS7  CONST_19  C26  C25  C24  C23     0.00   0.0  0
 OS7  CONST_20  C26  N21  C22  C23     0.00   0.0  0
 OS7  CONST_21  C09  C10  N01  C02   180.00   0.0  0
 OS7  CONST_22  C05  C10  N01  C02     0.00   0.0  0
 OS7  CONST_23  C05  C04  C03  C02     0.00   0.0  0
 OS7  CONST_24  C06  C05  C04  C03   180.00   0.0  0
 OS7  CONST_25  C09  C10  C05  C04   180.00   0.0  0
 OS7  CONST_26  N01  C10  C05  C04     0.00   0.0  0
 OS7  CONST_27  C07  C06  C05  C04   180.00   0.0  0
 OS7  CONST_28  N01  C02  C03  C04     0.00   0.0  0
 OS7  CONST_29  C08  C09  C10  C05     0.00   0.0  0
 OS7  CONST_30  C08  C07  C06  C05     0.00   0.0  0
 OS7  CONST_31  C09  C08  C07  C06     0.00   0.0  0
 OS7  CONST_32  C09  C10  C05  C06     0.00   0.0  0
 OS7  CONST_33  N01  C10  C05  C06   180.00   0.0  0
 OS7  CONST_35  N01  C10  C09  C08   180.00   0.0  0
 OS7  CONST_37  N21  C26  C25  C24     0.00   0.0  0
 OS7  CONST_38  N21  C22  C23  C24     0.00   0.0  0
 OS7  CONST_39  N02  C02  N01  C10   180.00   0.0  0
 OS7  CONST_40  C4A  C04  C05  C10   180.00   0.0  0
 OS7  CONST_41  C17  C15  C16  C11   180.00   0.0  0
 OS7  CONST_42  C17  C15  C14  C13   180.00   0.0  0
 OS7  CONST_43  O19  C14  C15  C16   180.00   0.0  0
 OS7  CONST_44  C26  N21  C22  C20   180.00   0.0  0
 OS7  CONST_45  C24  C23  C22  C20   180.00   0.0  0
 OS7  CONST_46  C4A  C04  C03  C02   180.00   0.0  0
 OS7  CONST_47  N02  C02  C03  C04   180.00   0.0  0
 OS7  CONST_48  C4A  C04  C05  C06     0.00   0.0  0
 OS7  CONST_49  O19  C14  C13  C12   180.00   0.0  0
 OS7  CONST_50  H9   C06  C05  C10   180.00   0.0  0
 OS7  CONST_51  H1   C13  C12  C11   180.00   0.0  0
 OS7  CONST_52  H11  C09  C08  C11     0.00   0.0  0
 OS7  CONST_53  H10  C07  C08  C11     0.00   0.0  0
 OS7  CONST_54  H2   C16  C15  C14   180.00   0.0  0
 OS7  CONST_55  H12  C12  C13  C14   180.00   0.0  0
 OS7  CONST_56  H15  C26  N21  C22   180.00   0.0  0
 OS7  CONST_57  H13  C24  C23  C22   180.00   0.0  0
 OS7  CONST_58  H14  C25  C24  C23   180.00   0.0  0
 OS7  CONST_59  H8   C03  C04  C05   180.00   0.0  0
 OS7  CONST_60  H7   C23  C24  C25   180.00   0.0  0
 OS7  CONST_61  H19  N02  C02  C03   180.00   0.0  0
 OS7  Var_01    C22  C20  O19  C14   177.66  30.0  3
 OS7  Var_02    N18  C17  C15  C14   117.72  30.0  2
 OS7  Var_03    O19  C20  C22  C23    -2.45  30.0  2
 OS7  Var_04    H16  C4A  C04  C03  -121.25  30.0  2
 OS7  Var_05    H21  N18  C17  C15   176.40  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
 OS7  plan-1  C11  0.020
 OS7  plan-1  C13  0.020
 OS7  plan-1  C14  0.020
 OS7  plan-1  C15  0.020
 OS7  plan-1  C16  0.020
 OS7  plan-1  C17  0.020
 OS7  plan-1  C08  0.020
 OS7  plan-1  C12  0.020
 OS7  plan-1  O19  0.020
 OS7  plan-1  H1   0.020
 OS7  plan-1  H2   0.020
 OS7  plan-1  H12  0.020
 OS7  plan-2  C20  0.020
 OS7  plan-2  C22  0.020
 OS7  plan-2  C23  0.020
 OS7  plan-2  C24  0.020
 OS7  plan-2  C25  0.020
 OS7  plan-2  C26  0.020
 OS7  plan-2  N21  0.020
 OS7  plan-2  H7   0.020
 OS7  plan-2  H13  0.020
 OS7  plan-2  H14  0.020
 OS7  plan-2  H15  0.020
 OS7  plan-3  C10  0.020
 OS7  plan-3  C11  0.020
 OS7  plan-3  C02  0.020
 OS7  plan-3  C03  0.020
 OS7  plan-3  C04  0.020
 OS7  plan-3  C05  0.020
 OS7  plan-3  C06  0.020
 OS7  plan-3  C07  0.020
 OS7  plan-3  C08  0.020
 OS7  plan-3  C09  0.020
 OS7  plan-3  C4A  0.020
 OS7  plan-3  N01  0.020
 OS7  plan-3  N02  0.020
 OS7  plan-3  H8   0.020
 OS7  plan-3  H9   0.020
 OS7  plan-3  H10  0.020
 OS7  plan-3  H11  0.020
 OS7  plan-4  C02  0.020
 OS7  plan-4  N02  0.020
 OS7  plan-4  H19  0.020
 OS7  plan-4  H20  0.020

