# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 11:33:48 2021
#   Inital geometry file: a 58 line input string
#   Ligand name: 1-(quinolin-3-yl)methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1cnc2ccccc2c1
#
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
 WQY  WQY  1-(quinolin-3-yl)methanamine  ligand  22  12  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WQY
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
 WQY  N1   N  N     0  -0.428  -7.2969  15.2202  -0.2873
 WQY  C4   C  CR16  0  -0.315  -3.8880  14.8165   1.0776
 WQY  C5   C  CR16  0  -0.256  -3.1571  14.9644  -0.0706
 WQY  C6   C  CR16  0  -0.263  -3.8041  15.1993  -1.3018
 WQY  C7   C  CR16  0  -0.291  -5.1695  15.2827  -1.3646
 WQY  C8   C  CR66  0   0.197  -5.9466  15.1354  -0.1942
 WQY  N    N  NH2   0  -0.797  -7.7418  14.1860   4.4380
 WQY  C1   C  CR6   0  -0.005  -7.4620  14.8497   2.0921
 WQY  C9   C  CR16  0  -0.108  -8.0005  15.0800   0.8010
 WQY  C3   C  CR66  0   0.096  -5.2982  14.8993   1.0421
 WQY  C2   C  CR16  0  -0.239  -6.1025  14.7574   2.1955
 WQY  H1   H  HCR6  0   0.259  -3.3941  14.6333   2.0243
 WQY  H2   H  HCR6  0   0.262  -2.0774  14.9023  -0.0383
 WQY  H3   H  HCR6  0   0.262  -3.2127  15.3153  -2.2008
 WQY  H4   H  HCR6  0   0.259  -5.6763  15.4644  -2.3040
 WQY  H5   H  HNH2  0   0.360  -8.3632  14.2645   5.2320
 WQY  H6   H  HNH2  0   0.348  -7.5759  13.1955   4.3103
 WQY  H8   H  HCH2  0   0.251  -8.7656  15.7278   3.5142
 WQY  H9   H  HCH2  0   0.222  -9.2806  14.1614   2.9424
 WQY  H10  H  HCR6  0   0.256  -9.0804  15.1431   0.6895
 WQY  H11  H  HCR6  0   0.261  -5.6363  14.5710   3.1554
 WQY  C    C  CH2   0  -0.332  -8.3962  14.7284   3.2652

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
 WQY  C7  C6   aromatic  1.369  0.020  1.369
 WQY  C7  C8   aromatic  1.413  0.020  1.413
 WQY  C6  C5   aromatic  1.411  0.020  1.411
 WQY  N1  C8   aromatic  1.356  0.020  1.356
 WQY  N1  C9   aromatic  1.304  0.020  1.304
 WQY  C8  C3   aromatic  1.416  0.020  1.416
 WQY  C5  C4   aromatic  1.369  0.020  1.369
 WQY  C9  C1   aromatic  1.418  0.020  1.418
 WQY  C4  C3   aromatic  1.413  0.020  1.413
 WQY  C3  C2   aromatic  1.413  0.020  1.413
 WQY  C1  C2   aromatic  1.367  0.020  1.367
 WQY  C1  C    single    1.505  0.020  1.505
 WQY  C   N    single    1.448  0.020  1.448
 WQY  C4  H1   single    0.930  0.020  1.080
 WQY  C5  H2   single    0.930  0.020  1.080
 WQY  C6  H3   single    0.930  0.020  1.080
 WQY  C7  H4   single    0.930  0.020  1.080
 WQY  N   H5   single    0.890  0.020  1.040
 WQY  N   H6   single    0.890  0.020  1.040
 WQY  C   H8   single    0.970  0.020  1.090
 WQY  C   H9   single    0.970  0.020  1.090
 WQY  C9  H10  single    0.930  0.020  1.080
 WQY  C2  H11  single    0.930  0.020  1.080

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
 WQY  C9   N1  C8  118.25  3.000
 WQY  H1   C4  C3  119.13  3.000
 WQY  H1   C4  C5  120.51  3.000
 WQY  C3   C4  C5  120.36  3.000
 WQY  H2   C5  C6  119.56  3.000
 WQY  H2   C5  C4  120.11  3.000
 WQY  C6   C5  C4  120.34  3.000
 WQY  H3   C6  C7  120.01  3.000
 WQY  H3   C6  C5  119.49  3.000
 WQY  C7   C6  C5  120.50  3.000
 WQY  H4   C7  C8  118.61  3.000
 WQY  H4   C7  C6  121.12  3.000
 WQY  C8   C7  C6  120.28  3.000
 WQY  C3   C8  C7  119.27  3.000
 WQY  C3   C8  N1  121.76  3.000
 WQY  C7   C8  N1  118.97  3.000
 WQY  H6   N   H5  106.00  3.000
 WQY  H6   N   C   109.77  3.000
 WQY  H5   N   C   109.21  3.000
 WQY  C2   C1  C9  117.24  3.000
 WQY  C2   C1  C   123.59  3.000
 WQY  C9   C1  C   119.16  3.000
 WQY  H10  C9  C1  118.69  3.000
 WQY  H10  C9  N1  116.37  3.000
 WQY  C1   C9  N1  124.95  3.000
 WQY  C2   C3  C8  117.95  3.000
 WQY  C2   C3  C4  122.80  3.000
 WQY  C8   C3  C4  119.25  3.000
 WQY  H11  C2  C3  119.70  3.000
 WQY  H11  C2  C1  120.45  3.000
 WQY  C3   C2  C1  119.85  3.000
 WQY  H9   C   H8  105.45  3.000
 WQY  H9   C   C1  108.20  3.000
 WQY  H8   C   C1  108.26  3.000
 WQY  H9   C   N   114.09  3.000
 WQY  H8   C   N   108.08  3.000
 WQY  C1   C   N   112.39  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
 WQY  CONST_01  C6   C7  C8  N1  180.00   0.0  0
 WQY  CONST_02  C4   C3  C8  N1  180.00   0.0  0
 WQY  CONST_03  C2   C3  C8  N1    0.00   0.0  0
 WQY  CONST_04  C2   C1  C9  N1    0.00   0.0  0
 WQY  CONST_05  C7   C6  C5  C4    0.00   0.0  0
 WQY  CONST_06  C7   C8  C3  C4    0.00   0.0  0
 WQY  CONST_07  C1   C2  C3  C4  180.00   0.0  0
 WQY  CONST_08  C8   C7  C6  C5    0.00   0.0  0
 WQY  CONST_09  C8   C3  C4  C5    0.00   0.0  0
 WQY  CONST_10  C2   C3  C4  C5  180.00   0.0  0
 WQY  CONST_11  C3   C8  C7  C6    0.00   0.0  0
 WQY  CONST_12  C3   C4  C5  C6    0.00   0.0  0
 WQY  CONST_13  C9   N1  C8  C7  180.00   0.0  0
 WQY  CONST_14  C2   C3  C8  C7  180.00   0.0  0
 WQY  CONST_15  C1   C9  N1  C8    0.00   0.0  0
 WQY  CONST_16  C1   C2  C3  C8    0.00   0.0  0
 WQY  CONST_17  C3   C8  N1  C9    0.00   0.0  0
 WQY  CONST_18  C3   C2  C1  C9    0.00   0.0  0
 WQY  CONST_19  C    C1  C9  N1  180.00   0.0  0
 WQY  CONST_20  C3   C2  C1  C   180.00   0.0  0
 WQY  CONST_21  H4   C7  C8  N1    0.00   0.0  0
 WQY  CONST_22  H3   C6  C5  C4  180.00   0.0  0
 WQY  CONST_23  H11  C2  C3  C4    0.00   0.0  0
 WQY  CONST_24  H1   C4  C5  C6  180.00   0.0  0
 WQY  CONST_25  H2   C5  C6  C7  180.00   0.0  0
 WQY  CONST_26  H10  C9  N1  C8  180.00   0.0  0
 WQY  Var_01    C9   C1  C   N   166.23  30.0  3
 WQY  Var_02    H5   N   C   C1  170.89  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
 WQY  plan-1  N1   0.020
 WQY  plan-1  C4   0.020
 WQY  plan-1  C5   0.020
 WQY  plan-1  C6   0.020
 WQY  plan-1  C7   0.020
 WQY  plan-1  C8   0.020
 WQY  plan-1  C1   0.020
 WQY  plan-1  C9   0.020
 WQY  plan-1  C3   0.020
 WQY  plan-1  C2   0.020
 WQY  plan-1  H1   0.020
 WQY  plan-1  H2   0.020
 WQY  plan-1  H3   0.020
 WQY  plan-1  H4   0.020
 WQY  plan-1  H10  0.020
 WQY  plan-1  H11  0.020
 WQY  plan-1  C    0.020

