# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 04:06:22 2021
#   Inital geometry file: a 94 line input string
#   Ligand name: 7-[3-(aminomethyl)phenyl]-4-methylquinolin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(N)nc2cc(ccc12)c3cccc(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
 OUG  OUG  7-[3-(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_OUG
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
 OUG  C10  C  CR66  0   0.239  117.6664  247.5593  359.6130
 OUG  C11  C  CH3   0  -0.750  115.1009  248.0948  362.3907
 OUG  C23  C  CR6   0   0.097  121.9485  250.5234  357.1709
 OUG  C24  C  CR16  0  -0.314  121.6648  251.8336  356.7902
 OUG  C22  C  CR16  0  -0.364  121.0038  249.8251  357.9132
 OUG  C21  C  CR6   0   0.115  119.7877  250.4060  358.2786
 OUG  C26  C  CR16  0  -0.329  119.5244  251.7176  357.8829
 OUG  C02  C  CR6   0   0.448  116.6589  245.5483  360.0343
 OUG  C03  C  CR16  0  -0.451  115.8375  246.1328  361.0469
 OUG  C04  C  CR6   0   0.214  115.9480  247.4575  361.3358
 OUG  C06  C  CR16  0  -0.321  117.1036  249.6065  360.7965
 OUG  C08  C  CR6   0   0.084  118.7979  249.6475  359.0712
 OUG  C09  C  CR16  0  -0.386  118.6088  248.2973  358.8673
 OUG  C25  C  CR16  0  -0.227  120.4592  252.4228  357.1397
 OUG  N28  N  NH2   0  -0.796  123.6383  248.7887  357.6228
 OUG  C07  C  CR16  0  -0.312  118.0250  250.3009  360.0560
 OUG  C05  C  CR66  0   0.008  116.8984  248.2286  360.5958
 OUG  N02  N  NH2   0  -0.839  116.4987  244.2336  359.7399
 OUG  N01  N  N     0  -0.516  117.5383  246.2369  359.3473
 OUG  H1   H  HCH3  0   0.255  114.4931  248.8989  361.9726
 OUG  H2   H  HCH3  0   0.260  114.4313  247.3710  362.8513
 OUG  H3   H  HCH3  0   0.255  115.7141  248.5348  363.1790
 OUG  H4   H  HCR6  0   0.248  122.3932  252.3973  356.2187
 OUG  H5   H  HCR6  0   0.246  121.2355  248.8184  358.2368
 OUG  H6   H  HCR6  0   0.252  118.5823  252.1854  358.1399
 OUG  H7   H  HCR6  0   0.265  115.1275  245.5091  361.5763
 OUG  H8   H  HCR6  0   0.256  116.5332  250.1331  361.5510
 OUG  H9   H  HCR6  0   0.247  119.1719  247.7690  358.1070
 OUG  H10  H  HCR6  0   0.254  120.2462  253.4388  356.8332
 OUG  H11  H  HNH2  0   0.357  124.4615  248.3390  357.2440
 OUG  H12  H  HNH2  0   0.345  123.9068  249.1428  358.5324
 OUG  H14  H  HCH2  0   0.244  123.1480  249.5021  355.7461
 OUG  H15  H  HCH2  0   0.215  124.0148  250.6855  356.6944
 OUG  H16  H  HCR6  0   0.251  118.1758  251.3553  360.2478
 OUG  H17  H  HNH2  0   0.386  117.2123  243.7942  359.1825
 OUG  H18  H  HNH2  0   0.396  116.0518  243.6361  360.4139
 OUG  C27  C  CH2   0  -0.328  123.2576  249.8926  356.7625

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
 OUG  C24  C25  aromatic  1.387  0.020  1.387
 OUG  C24  C23  aromatic  1.393  0.020  1.393
 OUG  C27  C23  single    1.510  0.020  1.510
 OUG  C27  N28  single    1.450  0.020  1.450
 OUG  C25  C26  aromatic  1.387  0.020  1.387
 OUG  C23  C22  aromatic  1.390  0.020  1.390
 OUG  C26  C21  aromatic  1.395  0.020  1.395
 OUG  C22  C21  aromatic  1.396  0.020  1.396
 OUG  C21  C08  single    1.478  0.020  1.478
 OUG  C09  C08  aromatic  1.379  0.020  1.379
 OUG  C09  C10  aromatic  1.410  0.020  1.410
 OUG  C08  C07  aromatic  1.412  0.020  1.412
 OUG  N01  C10  aromatic  1.355  0.020  1.355
 OUG  N01  C02  aromatic  1.311  0.020  1.311
 OUG  C10  C05  aromatic  1.415  0.020  1.415
 OUG  N02  C02  single    1.357  0.020  1.357
 OUG  C02  C03  aromatic  1.429  0.020  1.429
 OUG  C07  C06  aromatic  1.371  0.020  1.371
 OUG  C05  C06  aromatic  1.408  0.020  1.408
 OUG  C05  C04  aromatic  1.430  0.020  1.430
 OUG  C03  C04  aromatic  1.360  0.020  1.360
 OUG  C04  C11  single    1.496  0.020  1.496
 OUG  C11  H1   single    0.970  0.020  1.090
 OUG  C11  H2   single    0.970  0.020  1.090
 OUG  C11  H3   single    0.970  0.020  1.090
 OUG  C24  H4   single    0.930  0.020  1.080
 OUG  C22  H5   single    0.930  0.020  1.080
 OUG  C26  H6   single    0.930  0.020  1.080
 OUG  C03  H7   single    0.930  0.020  1.080
 OUG  C06  H8   single    0.930  0.020  1.080
 OUG  C09  H9   single    0.930  0.020  1.080
 OUG  C25  H10  single    0.930  0.020  1.080
 OUG  N28  H11  single    0.890  0.020  1.040
 OUG  N28  H12  single    0.890  0.020  1.040
 OUG  C27  H14  single    0.970  0.020  1.090
 OUG  C27  H15  single    0.970  0.020  1.090
 OUG  C07  H16  single    0.930  0.020  1.080
 OUG  N02  H17  single    0.890  0.020  1.040
 OUG  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
 OUG  N01  C10  C05  123.12  3.000
 OUG  C05  C10  C09  118.83  3.000
 OUG  N01  C10  C09  118.05  3.000
 OUG  H3   C11  H2   107.95  3.000
 OUG  H3   C11  H1   107.02  3.000
 OUG  H2   C11  H1   108.03  3.000
 OUG  H3   C11  C04  111.29  3.000
 OUG  H2   C11  C04  111.32  3.000
 OUG  H1   C11  C04  111.05  3.000
 OUG  C27  C23  C22  121.61  3.000
 OUG  C22  C23  C24  118.68  3.000
 OUG  C27  C23  C24  119.71  3.000
 OUG  H4   C24  C25  119.74  3.000
 OUG  H4   C24  C23  119.74  3.000
 OUG  C25  C24  C23  120.51  3.000
 OUG  H5   C22  C21  119.67  3.000
 OUG  H5   C22  C23  118.79  3.000
 OUG  C21  C22  C23  121.52  3.000
 OUG  C08  C21  C26  120.55  3.000
 OUG  C08  C21  C22  120.68  3.000
 OUG  C26  C21  C22  118.77  3.000
 OUG  H6   C26  C25  119.60  3.000
 OUG  H6   C26  C21  120.20  3.000
 OUG  C25  C26  C21  120.19  3.000
 OUG  N01  C02  N02  118.32  3.000
 OUG  N02  C02  C03  118.83  3.000
 OUG  N01  C02  C03  122.82  3.000
 OUG  H7   C03  C04  120.67  3.000
 OUG  H7   C03  C02  119.18  3.000
 OUG  C04  C03  C02  120.14  3.000
 OUG  C05  C04  C03  117.98  3.000
 OUG  C03  C04  C11  121.25  3.000
 OUG  C05  C04  C11  120.77  3.000
 OUG  H8   C06  C05  119.92  3.000
 OUG  H8   C06  C07  118.96  3.000
 OUG  C05  C06  C07  121.12  3.000
 OUG  C07  C08  C09  118.77  3.000
 OUG  C07  C08  C21  120.21  3.000
 OUG  C09  C08  C21  121.02  3.000
 OUG  H9   C09  C08  120.66  3.000
 OUG  H9   C09  C10  117.59  3.000
 OUG  C08  C09  C10  121.73  3.000
 OUG  H10  C25  C26  119.76  3.000
 OUG  H10  C25  C24  119.91  3.000
 OUG  C26  C25  C24  120.33  3.000
 OUG  H12  N28  H11  106.03  3.000
 OUG  H12  N28  C27  109.65  3.000
 OUG  H11  N28  C27  109.26  3.000
 OUG  H16  C07  C08  119.88  3.000
 OUG  H16  C07  C06  119.43  3.000
 OUG  C08  C07  C06  120.67  3.000
 OUG  C06  C05  C04  123.43  3.000
 OUG  C04  C05  C10  117.70  3.000
 OUG  C06  C05  C10  118.87  3.000
 OUG  H18  N02  H17  115.28  3.000
 OUG  H18  N02  C02  118.87  3.000
 OUG  H17  N02  C02  117.35  3.000
 OUG  C02  N01  C10  118.24  3.000
 OUG  H15  C27  H14  105.61  3.000
 OUG  H15  C27  N28  113.91  3.000
 OUG  H14  C27  N28  107.79  3.000
 OUG  H15  C27  C23  108.23  3.000
 OUG  H14  C27  C23  108.28  3.000
 OUG  N28  C27  C23  112.66  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
 OUG  CONST_01  C21  C08  C09  C10   180.00   0.0  0
 OUG  CONST_02  C07  C08  C09  C10     0.00   0.0  0
 OUG  CONST_03  C03  C02  N01  C10     0.00   0.0  0
 OUG  CONST_04  C07  C06  C05  C10     0.00   0.0  0
 OUG  CONST_05  C03  C04  C05  C10     0.00   0.0  0
 OUG  CONST_06  C26  C25  C24  C23     0.00   0.0  0
 OUG  CONST_07  C26  C21  C22  C23     0.00   0.0  0
 OUG  CONST_08  C08  C21  C22  C23   180.00   0.0  0
 OUG  CONST_09  C21  C26  C25  C24     0.00   0.0  0
 OUG  CONST_10  C21  C22  C23  C24     0.00   0.0  0
 OUG  CONST_11  C25  C24  C23  C22     0.00   0.0  0
 OUG  CONST_12  C25  C26  C21  C22     0.00   0.0  0
 OUG  CONST_15  C06  C07  C08  C21   180.00   0.0  0
 OUG  CONST_18  C09  C10  N01  C02   180.00   0.0  0
 OUG  CONST_19  C05  C10  N01  C02     0.00   0.0  0
 OUG  CONST_20  C05  C04  C03  C02     0.00   0.0  0
 OUG  CONST_21  C06  C05  C04  C03   180.00   0.0  0
 OUG  CONST_22  C09  C10  C05  C04   180.00   0.0  0
 OUG  CONST_23  N01  C10  C05  C04     0.00   0.0  0
 OUG  CONST_24  C07  C06  C05  C04   180.00   0.0  0
 OUG  CONST_25  N01  C02  C03  C04     0.00   0.0  0
 OUG  CONST_26  C09  C08  C07  C06     0.00   0.0  0
 OUG  CONST_27  C09  C10  C05  C06     0.00   0.0  0
 OUG  CONST_28  N01  C10  C05  C06   180.00   0.0  0
 OUG  CONST_29  C25  C26  C21  C08   180.00   0.0  0
 OUG  CONST_30  N01  C10  C09  C08   180.00   0.0  0
 OUG  CONST_31  C05  C10  C09  C08     0.00   0.0  0
 OUG  CONST_32  C05  C06  C07  C08     0.00   0.0  0
 OUG  CONST_33  N02  C02  N01  C10   180.00   0.0  0
 OUG  CONST_34  C11  C04  C05  C10   180.00   0.0  0
 OUG  CONST_35  C06  C05  C04  C11     0.00   0.0  0
 OUG  CONST_36  C02  C03  C04  C11   180.00   0.0  0
 OUG  CONST_37  C27  C23  C22  C21   180.00   0.0  0
 OUG  CONST_38  N02  C02  C03  C04   180.00   0.0  0
 OUG  CONST_39  C27  C23  C24  C25   180.00   0.0  0
 OUG  CONST_40  H8   C06  C05  C10   180.00   0.0  0
 OUG  CONST_41  H10  C25  C24  C23   180.00   0.0  0
 OUG  CONST_42  H6   C26  C25  C24   180.00   0.0  0
 OUG  CONST_43  H5   C22  C23  C24   180.00   0.0  0
 OUG  CONST_44  H4   C24  C23  C22   180.00   0.0  0
 OUG  CONST_45  H9   C09  C08  C21     0.00   0.0  0
 OUG  CONST_46  H16  C07  C08  C21     0.00   0.0  0
 OUG  CONST_47  H7   C03  C04  C05   180.00   0.0  0
 OUG  CONST_48  H17  N02  C02  C03   180.00   0.0  0
 OUG  Var_01    N28  C27  C23  C24   157.43  30.0  3
 OUG  Var_02    H1   C11  C04  C03  -120.47  30.0  2
 OUG  Var_03    H11  N28  C27  C23   173.60  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
 OUG  plan-1  C23  0.020
 OUG  plan-1  C24  0.020
 OUG  plan-1  C22  0.020
 OUG  plan-1  C21  0.020
 OUG  plan-1  C26  0.020
 OUG  plan-1  C08  0.020
 OUG  plan-1  C25  0.020
 OUG  plan-1  H4   0.020
 OUG  plan-1  H5   0.020
 OUG  plan-1  H6   0.020
 OUG  plan-1  H10  0.020
 OUG  plan-1  C27  0.020
 OUG  plan-2  C10  0.020
 OUG  plan-2  C11  0.020
 OUG  plan-2  C21  0.020
 OUG  plan-2  C02  0.020
 OUG  plan-2  C03  0.020
 OUG  plan-2  C04  0.020
 OUG  plan-2  C06  0.020
 OUG  plan-2  C08  0.020
 OUG  plan-2  C09  0.020
 OUG  plan-2  C07  0.020
 OUG  plan-2  C05  0.020
 OUG  plan-2  N02  0.020
 OUG  plan-2  N01  0.020
 OUG  plan-2  H7   0.020
 OUG  plan-2  H8   0.020
 OUG  plan-2  H9   0.020
 OUG  plan-2  H16  0.020
 OUG  plan-3  C02  0.020
 OUG  plan-3  N02  0.020
 OUG  plan-3  H17  0.020
 OUG  plan-3  H18  0.020

