# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 04:53:44 2021
#   Inital geometry file: a 91 line input string
#   Ligand name: 7-[5-(aminomethyl)pyridin-3-yl]-4-methylquinolin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(N)nc2cc(ccc12)c3cncc(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
 OUA  OUA  7-[5-(aminomethyl)pyridin-3-yl]-4-methylquinolin-2-amine  ligand  36  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_OUA
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
 OUA  C11  C  CH3   0  -0.750  115.2819  246.4962  361.5752
 OUA  C23  C  CR6   0   0.020  123.3012  247.0208  357.6616
 OUA  N28  N  NH2   0  -0.795  125.2744  246.3511  356.3765
 OUA  C27  C  CH2   0  -0.343  124.5453  246.1734  357.6192
 OUA  C22  C  CR16  0  -0.091  123.2713  248.3013  357.1149
 OUA  C24  C  CR16  0  -0.247  122.1437  246.5674  358.2753
 OUA  C25  C  CR6   0   0.012  121.0131  247.3792  358.3349
 OUA  C26  C  CR16  0  -0.114  121.1113  248.6419  357.7531
 OUA  N21  N  N     0  -0.396  122.2070  249.0924  357.1586
 OUA  C08  C  CR6   0   0.083  119.7617  246.9253  358.9679
 OUA  C09  C  CR16  0  -0.385  119.3566  245.6124  358.8609
 OUA  C07  C  CR16  0  -0.311  118.9594  247.8334  359.6928
 OUA  C06  C  CR16  0  -0.322  117.7962  247.4133  360.2841
 OUA  C05  C  CR66  0   0.009  117.3695  246.0760  360.1831
 OUA  C04  C  CR6   0   0.214  116.1652  245.5876  360.7804
 OUA  C03  C  CR16  0  -0.450  115.8531  244.2753  360.6060
 OUA  C02  C  CR6   0   0.452  116.7201  243.4251  359.8519
 OUA  N02  N  NH2   0  -0.839  116.3656  242.1307  359.6630
 OUA  N01  N  N     0  -0.516  117.8329  243.8517  359.3042
 OUA  C10  C  CR66  0   0.241  118.1641  245.1556  359.4582
 OUA  H1   H  HCH3  0   0.255  114.9371  247.3397  360.9749
 OUA  H2   H  HCH3  0   0.261  114.4067  245.9667  361.9460
 OUA  H3   H  HCH3  0   0.256  115.8160  246.9104  362.4319
 OUA  H4   H  HNH2  0   0.356  126.1555  245.8572  356.4340
 OUA  H5   H  HNH2  0   0.346  124.7610  245.9187  355.6187
 OUA  H7   H  HCH2  0   0.220  124.2648  245.1331  357.8310
 OUA  H8   H  HCH2  0   0.248  125.2006  246.4786  358.4401
 OUA  H9   H  HCR6  0   0.258  124.1502  248.6938  356.6166
 OUA  H10  H  HCR6  0   0.261  122.1248  245.5791  358.7219
 OUA  H11  H  HCR6  0   0.258  120.2555  249.3089  357.7518
 OUA  H12  H  HCR6  0   0.250  119.9380  244.8989  358.2893
 OUA  H13  H  HCR6  0   0.253  119.2725  248.8634  359.8046
 OUA  H14  H  HCR6  0   0.259  117.2042  248.1246  360.8453
 OUA  H15  H  HCR6  0   0.266  114.9496  243.8621  361.0380
 OUA  H16  H  HNH2  0   0.387  117.0717  241.4972  359.3268
 OUA  H17  H  HNH2  0   0.397  115.6684  241.7230  360.2616

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
 OUA  N28  C27  single    1.452  0.020  1.452
 OUA  N21  C22  aromatic  1.327  0.020  1.327
 OUA  N21  C26  aromatic  1.325  0.020  1.325
 OUA  C22  C23  aromatic  1.393  0.020  1.393
 OUA  C26  C25  aromatic  1.394  0.020  1.394
 OUA  C23  C27  single    1.506  0.020  1.506
 OUA  C23  C24  aromatic  1.386  0.020  1.386
 OUA  C25  C24  aromatic  1.393  0.020  1.393
 OUA  C25  C08  single    1.474  0.020  1.474
 OUA  C09  C08  aromatic  1.378  0.020  1.378
 OUA  C09  C10  aromatic  1.410  0.020  1.410
 OUA  C08  C07  aromatic  1.412  0.020  1.412
 OUA  N01  C10  aromatic  1.354  0.020  1.354
 OUA  N01  C02  aromatic  1.312  0.020  1.312
 OUA  C10  C05  aromatic  1.416  0.020  1.416
 OUA  N02  C02  single    1.355  0.020  1.355
 OUA  C02  C03  aromatic  1.429  0.020  1.429
 OUA  C07  C06  aromatic  1.371  0.020  1.371
 OUA  C05  C06  aromatic  1.407  0.020  1.407
 OUA  C05  C04  aromatic  1.430  0.020  1.430
 OUA  C03  C04  aromatic  1.360  0.020  1.360
 OUA  C04  C11  single    1.496  0.020  1.496
 OUA  C11  H1   single    0.970  0.020  1.090
 OUA  C11  H2   single    0.970  0.020  1.090
 OUA  C11  H3   single    0.970  0.020  1.090
 OUA  N28  H4   single    0.890  0.020  1.040
 OUA  N28  H5   single    0.890  0.020  1.040
 OUA  C27  H7   single    0.970  0.020  1.090
 OUA  C27  H8   single    0.970  0.020  1.090
 OUA  C22  H9   single    0.930  0.020  1.080
 OUA  C24  H10  single    0.930  0.020  1.080
 OUA  C26  H11  single    0.930  0.020  1.080
 OUA  C09  H12  single    0.930  0.020  1.080
 OUA  C07  H13  single    0.930  0.020  1.080
 OUA  C06  H14  single    0.930  0.020  1.080
 OUA  C03  H15  single    0.930  0.020  1.080
 OUA  N02  H16  single    0.890  0.020  1.040
 OUA  N02  H17  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
 OUA  H3   C11  H2   108.12  3.000
 OUA  H3   C11  H1   107.05  3.000
 OUA  H2   C11  H1   108.03  3.000
 OUA  H3   C11  C04  111.02  3.000
 OUA  H2   C11  C04  111.13  3.000
 OUA  H1   C11  C04  111.33  3.000
 OUA  C24  C23  C22  117.16  3.000
 OUA  C24  C23  C27  121.21  3.000
 OUA  C22  C23  C27  121.61  3.000
 OUA  H5   N28  H4   106.01  3.000
 OUA  H5   N28  C27  109.50  3.000
 OUA  H4   N28  C27  109.21  3.000
 OUA  H8   C27  H7   105.82  3.000
 OUA  H8   C27  N28  107.90  3.000
 OUA  H7   C27  N28  114.16  3.000
 OUA  H8   C27  C23  108.47  3.000
 OUA  H7   C27  C23  108.46  3.000
 OUA  N28  C27  C23  111.73  3.000
 OUA  H9   C22  N21  116.72  3.000
 OUA  H9   C22  C23  119.74  3.000
 OUA  N21  C22  C23  123.54  3.000
 OUA  H10  C24  C25  119.95  3.000
 OUA  H10  C24  C23  119.65  3.000
 OUA  C25  C24  C23  120.39  3.000
 OUA  C08  C25  C26  121.20  3.000
 OUA  C08  C25  C24  121.86  3.000
 OUA  C26  C25  C24  116.93  3.000
 OUA  H11  C26  N21  116.27  3.000
 OUA  H11  C26  C25  120.12  3.000
 OUA  N21  C26  C25  123.60  3.000
 OUA  C26  N21  C22  118.37  3.000
 OUA  C07  C08  C09  119.04  3.000
 OUA  C07  C08  C25  120.32  3.000
 OUA  C09  C08  C25  120.64  3.000
 OUA  H12  C09  C10  117.65  3.000
 OUA  H12  C09  C08  120.70  3.000
 OUA  C10  C09  C08  121.63  3.000
 OUA  H13  C07  C06  119.51  3.000
 OUA  H13  C07  C08  120.05  3.000
 OUA  C06  C07  C08  120.43  3.000
 OUA  H14  C06  C05  119.73  3.000
 OUA  H14  C06  C07  119.10  3.000
 OUA  C05  C06  C07  121.16  3.000
 OUA  C10  C05  C04  117.68  3.000
 OUA  C04  C05  C06  123.35  3.000
 OUA  C10  C05  C06  118.97  3.000
 OUA  C03  C04  C05  117.97  3.000
 OUA  C03  C04  C11  121.24  3.000
 OUA  C05  C04  C11  120.78  3.000
 OUA  H15  C03  C02  119.30  3.000
 OUA  H15  C03  C04  120.55  3.000
 OUA  C02  C03  C04  120.16  3.000
 OUA  N01  C02  N02  118.32  3.000
 OUA  N02  C02  C03  118.88  3.000
 OUA  N01  C02  C03  122.78  3.000
 OUA  H17  N02  H16  115.48  3.000
 OUA  H17  N02  C02  119.06  3.000
 OUA  H16  N02  C02  117.66  3.000
 OUA  C10  N01  C02  118.24  3.000
 OUA  N01  C10  C05  123.16  3.000
 OUA  C05  C10  C09  118.76  3.000
 OUA  N01  C10  C09  118.08  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
 OUA  CONST_01  C26  N21  C22  C23    0.00   0.0  0
 OUA  CONST_02  C26  C25  C24  C23    0.00   0.0  0
 OUA  CONST_03  C08  C25  C24  C23  180.00   0.0  0
 OUA  CONST_04  C25  C26  N21  C22    0.00   0.0  0
 OUA  CONST_05  C25  C24  C23  C22    0.00   0.0  0
 OUA  CONST_06  N21  C22  C23  C24    0.00   0.0  0
 OUA  CONST_07  N21  C26  C25  C24    0.00   0.0  0
 OUA  CONST_10  C10  C09  C08  C25  180.00   0.0  0
 OUA  CONST_11  C06  C07  C08  C25  180.00   0.0  0
 OUA  CONST_14  C08  C25  C26  N21  180.00   0.0  0
 OUA  CONST_15  N01  C10  C09  C08  180.00   0.0  0
 OUA  CONST_16  C05  C10  C09  C08    0.00   0.0  0
 OUA  CONST_17  C05  C06  C07  C08    0.00   0.0  0
 OUA  CONST_18  C06  C07  C08  C09    0.00   0.0  0
 OUA  CONST_19  C02  N01  C10  C09  180.00   0.0  0
 OUA  CONST_20  C06  C05  C10  C09    0.00   0.0  0
 OUA  CONST_21  C04  C05  C10  C09  180.00   0.0  0
 OUA  CONST_22  C10  C09  C08  C07    0.00   0.0  0
 OUA  CONST_23  C10  C05  C06  C07    0.00   0.0  0
 OUA  CONST_24  C04  C05  C06  C07  180.00   0.0  0
 OUA  CONST_25  N01  C10  C05  C06  180.00   0.0  0
 OUA  CONST_26  C03  C04  C05  C06  180.00   0.0  0
 OUA  CONST_27  C02  N01  C10  C05    0.00   0.0  0
 OUA  CONST_28  C02  C03  C04  C05    0.00   0.0  0
 OUA  CONST_29  N01  C10  C05  C04    0.00   0.0  0
 OUA  CONST_30  N01  C02  C03  C04    0.00   0.0  0
 OUA  CONST_31  C10  N01  C02  C03    0.00   0.0  0
 OUA  CONST_32  C10  C05  C04  C03    0.00   0.0  0
 OUA  CONST_33  C10  C05  C04  C11  180.00   0.0  0
 OUA  CONST_34  C06  C05  C04  C11    0.00   0.0  0
 OUA  CONST_35  C02  C03  C04  C11  180.00   0.0  0
 OUA  CONST_36  N21  C22  C23  C27  180.00   0.0  0
 OUA  CONST_37  C25  C24  C23  C27  180.00   0.0  0
 OUA  CONST_38  N02  C02  C03  C04  180.00   0.0  0
 OUA  CONST_39  C10  N01  C02  N02  180.00   0.0  0
 OUA  CONST_40  H11  C26  N21  C22  180.00   0.0  0
 OUA  CONST_41  H10  C24  C23  C22  180.00   0.0  0
 OUA  CONST_42  H9   C22  C23  C24  180.00   0.0  0
 OUA  CONST_43  H12  C09  C08  C25    0.00   0.0  0
 OUA  CONST_44  H13  C07  C08  C25    0.00   0.0  0
 OUA  CONST_45  H14  C06  C07  C08  180.00   0.0  0
 OUA  CONST_46  H15  C03  C04  C05  180.00   0.0  0
 OUA  CONST_47  H16  N02  C02  C03  180.00   0.0  0
 OUA  Var_01    C22  C23  C27  N28  -37.00  30.0  2
 OUA  Var_02    H1   C11  C04  C05   58.86  30.0  2
 OUA  Var_03    H4   N28  C27  C23  173.06  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
 OUA  plan-1  C23  0.020
 OUA  plan-1  C27  0.020
 OUA  plan-1  C22  0.020
 OUA  plan-1  C24  0.020
 OUA  plan-1  C25  0.020
 OUA  plan-1  C26  0.020
 OUA  plan-1  N21  0.020
 OUA  plan-1  C08  0.020
 OUA  plan-1  H9   0.020
 OUA  plan-1  H10  0.020
 OUA  plan-1  H11  0.020
 OUA  plan-2  C11  0.020
 OUA  plan-2  C25  0.020
 OUA  plan-2  C08  0.020
 OUA  plan-2  C09  0.020
 OUA  plan-2  C07  0.020
 OUA  plan-2  C06  0.020
 OUA  plan-2  C05  0.020
 OUA  plan-2  C04  0.020
 OUA  plan-2  C03  0.020
 OUA  plan-2  C02  0.020
 OUA  plan-2  N02  0.020
 OUA  plan-2  N01  0.020
 OUA  plan-2  C10  0.020
 OUA  plan-2  H12  0.020
 OUA  plan-2  H13  0.020
 OUA  plan-2  H14  0.020
 OUA  plan-2  H15  0.020
 OUA  plan-3  C02  0.020
 OUA  plan-3  N02  0.020
 OUA  plan-3  H16  0.020
 OUA  plan-3  H17  0.020

