# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 03:55:30 2021
#   Inital geometry file: a 94 line input string
#   Ligand name: 7-[4-(aminomethyl)phenyl]-4-methylquinolin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(N)nc2cc(ccc12)c3ccc(CN)cc3
#
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
 OSY  OSY  7-[4-(aminomethyl)phenyl]-4-methylquinolin-2-amine  ligand  37  20  .  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_OSY
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
 OSY  N28  N  NH2   0  -0.792  125.0110  251.4781  356.7749
 OSY  C27  C  CH2   0  -0.341  123.6853  251.9373  356.3978
 OSY  C24  C  CR6   0   0.081  122.6114  251.3396  357.2701
 OSY  C23  C  CR16  0  -0.294  121.5110  252.0958  357.6607
 OSY  C22  C  CR16  0  -0.298  120.4986  251.5458  358.4332
 OSY  C25  C  CR16  0  -0.271  122.6753  250.0125  357.6896
 OSY  C26  C  CR16  0  -0.298  121.6654  249.4597  358.4598
 OSY  C21  C  CR6   0   0.077  120.5540  250.2139  358.8433
 OSY  C08  C  CR6   0   0.089  119.4707  249.6196  359.6514
 OSY  C09  C  CR16  0  -0.388  119.0965  248.3046  359.4731
 OSY  C07  C  CR16  0  -0.315  118.7930  250.3924  360.6208
 OSY  C06  C  CR16  0  -0.322  117.7855  249.8453  361.3723
 OSY  C05  C  CR66  0   0.007  117.3942  248.5043  361.1997
 OSY  C04  C  CR6   0   0.213  116.3514  247.8837  361.9555
 OSY  C11  C  CH3   0  -0.749  115.6017  248.6470  363.0015
 OSY  C03  C  CR16  0  -0.451  116.0602  246.5812  361.6915
 OSY  C02  C  CR6   0   0.451  116.7882  245.8723  360.6868
 OSY  N02  N  NH2   0  -0.840  116.4460  244.5896  360.4130
 OSY  N01  N  N     0  -0.517  117.7537  246.4211  359.9892
 OSY  C10  C  CR66  0   0.239  118.0629  247.7177  360.2311
 OSY  H1   H  HNH2  0   0.354  125.6850  251.8208  356.1027
 OSY  H2   H  HNH2  0   0.344  125.2697  251.8868  357.6641
 OSY  H4   H  HCH2  0   0.215  123.5724  253.0297  356.4030
 OSY  H5   H  HCH2  0   0.241  123.5071  251.6257  355.3641
 OSY  H6   H  HCR6  0   0.249  121.4366  253.1329  357.3543
 OSY  H7   H  HCR6  0   0.251  119.6512  252.1629  358.7052
 OSY  H8   H  HCR6  0   0.247  123.5318  249.4089  357.4181
 OSY  H9   H  HCR6  0   0.249  121.7559  248.4304  358.7846
 OSY  H10  H  HCR6  0   0.247  119.5775  247.6881  358.7232
 OSY  H11  H  HCR6  0   0.251  119.0848  251.4206  360.7906
 OSY  H12  H  HCR6  0   0.256  117.2908  250.4586  362.1143
 OSY  H13  H  HCH3  0   0.255  115.0856  249.5062  362.5692
 OSY  H14  H  HCH3  0   0.260  114.8585  248.0178  363.4873
 OSY  H15  H  HCH3  0   0.255  116.2732  249.0324  363.7706
 OSY  H16  H  HCR6  0   0.265  115.2754  246.0706  362.2367
 OSY  H17  H  HNH2  0   0.386  117.0831  244.0443  359.8571
 OSY  H18  H  HNH2  0   0.397  115.9022  244.0736  361.0826

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
 OSY  N28  C27  single    1.453  0.020  1.453
 OSY  C27  C24  single    1.507  0.020  1.507
 OSY  C24  C23  aromatic  1.391  0.020  1.391
 OSY  C24  C25  aromatic  1.393  0.020  1.393
 OSY  C23  C22  aromatic  1.387  0.020  1.387
 OSY  C25  C26  aromatic  1.385  0.020  1.385
 OSY  C22  C21  aromatic  1.395  0.020  1.395
 OSY  C26  C21  aromatic  1.397  0.020  1.397
 OSY  C21  C08  single    1.476  0.020  1.476
 OSY  C09  C08  aromatic  1.379  0.020  1.379
 OSY  C09  C10  aromatic  1.410  0.020  1.410
 OSY  C08  C07  aromatic  1.413  0.020  1.413
 OSY  N01  C10  aromatic  1.355  0.020  1.355
 OSY  N01  C02  aromatic  1.311  0.020  1.311
 OSY  C10  C05  aromatic  1.416  0.020  1.416
 OSY  N02  C02  single    1.356  0.020  1.356
 OSY  C07  C06  aromatic  1.371  0.020  1.371
 OSY  C02  C03  aromatic  1.429  0.020  1.429
 OSY  C05  C06  aromatic  1.408  0.020  1.408
 OSY  C05  C04  aromatic  1.430  0.020  1.430
 OSY  C03  C04  aromatic  1.360  0.020  1.360
 OSY  C04  C11  single    1.496  0.020  1.496
 OSY  N28  H1   single    0.890  0.020  1.040
 OSY  N28  H2   single    0.890  0.020  1.040
 OSY  C27  H4   single    0.970  0.020  1.090
 OSY  C27  H5   single    0.970  0.020  1.090
 OSY  C23  H6   single    0.930  0.020  1.080
 OSY  C22  H7   single    0.930  0.020  1.080
 OSY  C25  H8   single    0.930  0.020  1.080
 OSY  C26  H9   single    0.930  0.020  1.080
 OSY  C09  H10  single    0.930  0.020  1.080
 OSY  C07  H11  single    0.930  0.020  1.080
 OSY  C06  H12  single    0.930  0.020  1.080
 OSY  C11  H13  single    0.970  0.020  1.090
 OSY  C11  H14  single    0.970  0.020  1.090
 OSY  C11  H15  single    0.970  0.020  1.090
 OSY  C03  H16  single    0.930  0.020  1.080
 OSY  N02  H17  single    0.890  0.020  1.040
 OSY  N02  H18  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
 OSY  H2   N28  H1   106.05  3.000
 OSY  H2   N28  C27  109.49  3.000
 OSY  H1   N28  C27  109.17  3.000
 OSY  H5   C27  H4   105.71  3.000
 OSY  H5   C27  C24  108.53  3.000
 OSY  H4   C27  C24  108.57  3.000
 OSY  H5   C27  N28  107.69  3.000
 OSY  H4   C27  N28  114.02  3.000
 OSY  C24  C27  N28  112.01  3.000
 OSY  C25  C24  C23  118.01  3.000
 OSY  C25  C24  C27  121.28  3.000
 OSY  C23  C24  C27  120.70  3.000
 OSY  H6   C23  C22  119.13  3.000
 OSY  H6   C23  C24  119.67  3.000
 OSY  C22  C23  C24  121.20  3.000
 OSY  H7   C22  C21  120.09  3.000
 OSY  H7   C22  C23  119.01  3.000
 OSY  C21  C22  C23  120.90  3.000
 OSY  H8   C25  C26  119.59  3.000
 OSY  H8   C25  C24  119.47  3.000
 OSY  C26  C25  C24  120.93  3.000
 OSY  H9   C26  C21  119.82  3.000
 OSY  H9   C26  C25  119.01  3.000
 OSY  C21  C26  C25  121.15  3.000
 OSY  C08  C21  C26  121.12  3.000
 OSY  C08  C21  C22  121.08  3.000
 OSY  C26  C21  C22  117.80  3.000
 OSY  C07  C08  C09  118.70  3.000
 OSY  C07  C08  C21  120.49  3.000
 OSY  C09  C08  C21  120.82  3.000
 OSY  H10  C09  C10  117.43  3.000
 OSY  H10  C09  C08  120.78  3.000
 OSY  C10  C09  C08  121.77  3.000
 OSY  H11  C07  C06  119.44  3.000
 OSY  H11  C07  C08  119.86  3.000
 OSY  C06  C07  C08  120.69  3.000
 OSY  H12  C06  C05  119.79  3.000
 OSY  H12  C06  C07  119.05  3.000
 OSY  C05  C06  C07  121.16  3.000
 OSY  C10  C05  C04  117.72  3.000
 OSY  C04  C05  C06  123.48  3.000
 OSY  C10  C05  C06  118.81  3.000
 OSY  C03  C04  C11  121.12  3.000
 OSY  C11  C04  C05  120.90  3.000
 OSY  C03  C04  C05  117.98  3.000
 OSY  H15  C11  H14  108.05  3.000
 OSY  H15  C11  H13  106.98  3.000
 OSY  H14  C11  H13  108.00  3.000
 OSY  H15  C11  C04  111.38  3.000
 OSY  H14  C11  C04  111.06  3.000
 OSY  H13  C11  C04  111.20  3.000
 OSY  H16  C03  C02  119.28  3.000
 OSY  H16  C03  C04  120.57  3.000
 OSY  C02  C03  C04  120.15  3.000
 OSY  N01  C02  N02  118.32  3.000
 OSY  N02  C02  C03  118.87  3.000
 OSY  N01  C02  C03  122.79  3.000
 OSY  H18  N02  H17  115.63  3.000
 OSY  H18  N02  C02  119.19  3.000
 OSY  H17  N02  C02  117.68  3.000
 OSY  C10  N01  C02  118.26  3.000
 OSY  N01  C10  C05  123.10  3.000
 OSY  C05  C10  C09  118.88  3.000
 OSY  N01  C10  C09  118.02  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
 OSY  CONST_01  C21  C22  C23  C24    0.00   0.0  0
 OSY  CONST_02  C21  C26  C25  C24    0.00   0.0  0
 OSY  CONST_03  C26  C25  C24  C23    0.00   0.0  0
 OSY  CONST_04  C26  C21  C22  C23    0.00   0.0  0
 OSY  CONST_05  C08  C21  C22  C23  180.00   0.0  0
 OSY  CONST_06  C25  C24  C23  C22    0.00   0.0  0
 OSY  CONST_07  C25  C26  C21  C22    0.00   0.0  0
 OSY  CONST_10  C08  C21  C26  C25  180.00   0.0  0
 OSY  CONST_13  C10  C09  C08  C21  180.00   0.0  0
 OSY  CONST_14  C06  C07  C08  C21  180.00   0.0  0
 OSY  CONST_15  N01  C10  C09  C08  180.00   0.0  0
 OSY  CONST_16  C05  C10  C09  C08    0.00   0.0  0
 OSY  CONST_17  C05  C06  C07  C08    0.00   0.0  0
 OSY  CONST_18  C06  C07  C08  C09    0.00   0.0  0
 OSY  CONST_19  C02  N01  C10  C09  180.00   0.0  0
 OSY  CONST_20  C06  C05  C10  C09    0.00   0.0  0
 OSY  CONST_21  C04  C05  C10  C09  180.00   0.0  0
 OSY  CONST_22  C10  C09  C08  C07    0.00   0.0  0
 OSY  CONST_23  C10  C05  C06  C07    0.00   0.0  0
 OSY  CONST_24  C04  C05  C06  C07  180.00   0.0  0
 OSY  CONST_25  N01  C10  C05  C06  180.00   0.0  0
 OSY  CONST_26  C03  C04  C05  C06  180.00   0.0  0
 OSY  CONST_27  C02  N01  C10  C05    0.00   0.0  0
 OSY  CONST_28  C02  C03  C04  C05    0.00   0.0  0
 OSY  CONST_29  N01  C10  C05  C04    0.00   0.0  0
 OSY  CONST_30  N01  C02  C03  C04    0.00   0.0  0
 OSY  CONST_31  C10  N01  C02  C03    0.00   0.0  0
 OSY  CONST_32  C10  C05  C04  C03    0.00   0.0  0
 OSY  CONST_33  C22  C23  C24  C27  180.00   0.0  0
 OSY  CONST_34  C26  C25  C24  C27  180.00   0.0  0
 OSY  CONST_35  C11  C04  C05  C06    0.00   0.0  0
 OSY  CONST_36  N02  C02  C03  C04  180.00   0.0  0
 OSY  CONST_37  C10  C05  C04  C11  180.00   0.0  0
 OSY  CONST_38  C02  C03  C04  C11  180.00   0.0  0
 OSY  CONST_39  C10  N01  C02  N02  180.00   0.0  0
 OSY  CONST_40  H7   C22  C23  C24  180.00   0.0  0
 OSY  CONST_41  H9   C26  C25  C24  180.00   0.0  0
 OSY  CONST_42  H8   C25  C24  C23  180.00   0.0  0
 OSY  CONST_43  H6   C23  C24  C25  180.00   0.0  0
 OSY  CONST_44  H10  C09  C08  C21    0.00   0.0  0
 OSY  CONST_45  H11  C07  C08  C21    0.00   0.0  0
 OSY  CONST_46  H12  C06  C07  C08  180.00   0.0  0
 OSY  CONST_47  H16  C03  C04  C05  180.00   0.0  0
 OSY  CONST_48  H17  N02  C02  C03  180.00   0.0  0
 OSY  Var_01    C23  C24  C27  N28  142.15  30.0  2
 OSY  Var_02    H13  C11  C04  C05   60.66  30.0  2
 OSY  Var_03    H1   N28  C27  C24  173.76  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
 OSY  plan-1  C27  0.020
 OSY  plan-1  C24  0.020
 OSY  plan-1  C23  0.020
 OSY  plan-1  C22  0.020
 OSY  plan-1  C25  0.020
 OSY  plan-1  C26  0.020
 OSY  plan-1  C21  0.020
 OSY  plan-1  C08  0.020
 OSY  plan-1  H6   0.020
 OSY  plan-1  H7   0.020
 OSY  plan-1  H8   0.020
 OSY  plan-1  H9   0.020
 OSY  plan-2  C21  0.020
 OSY  plan-2  C08  0.020
 OSY  plan-2  C09  0.020
 OSY  plan-2  C07  0.020
 OSY  plan-2  C06  0.020
 OSY  plan-2  C05  0.020
 OSY  plan-2  C04  0.020
 OSY  plan-2  C11  0.020
 OSY  plan-2  C03  0.020
 OSY  plan-2  C02  0.020
 OSY  plan-2  N02  0.020
 OSY  plan-2  N01  0.020
 OSY  plan-2  C10  0.020
 OSY  plan-2  H10  0.020
 OSY  plan-2  H11  0.020
 OSY  plan-2  H12  0.020
 OSY  plan-2  H16  0.020
 OSY  plan-3  C02  0.020
 OSY  plan-3  N02  0.020
 OSY  plan-3  H17  0.020
 OSY  plan-3  H18  0.020

