# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 11:27:33 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: 1-(biphenyl-4-ylmethyl)-4-(dimethylamino)pyridinium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1cc[n+](Cc2ccc(cc2)c3ccccc3)cc1
#
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
 GQG  GQG  1-(biphenyl-4-ylmethyl)-4-(dimethylamino)pyridinium  ligand  43  22  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GQG
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
 GQG  CAA   C  CH3   0  -0.553   5.6359   2.1239   1.0351
 GQG  NBE   N  NT    0  -0.478   5.1346   1.4735  -0.1628
 GQG  CAB   C  CH3   0  -0.553   5.6471   1.8752  -1.4613
 GQG  CBA   C  CR6   0   0.536   4.2111   0.5218  -0.0723
 GQG  CAM   C  CR16  0  -0.427   3.6786   0.1023   1.1758
 GQG  CAP   C  CR16  0   0.077   2.7282  -0.8692   1.2246
 GQG  CAL   C  CR16  0  -0.427   3.6982  -0.1403  -1.2188
 GQG  CAO   C  CR16  0   0.073   2.7502  -1.1060  -1.0865
 GQG  NBG   N  NR6   1  -0.428   2.2649  -1.4747   0.1143
 GQG  CAS   C  CH2   0  -0.486   1.1699  -2.4534   0.2042
 GQG  CAX   C  CR6   0   0.152  -0.1693  -1.7731   0.1612
 GQG  CAG   C  CR16  0  -0.282  -0.7581  -1.4430  -1.0554
 GQG  CAK   C  CR16  0  -0.295  -1.9706  -0.7755  -1.0942
 GQG  CAF   C  CR16  0  -0.286  -0.8266  -1.4294   1.3371
 GQG  CAJ   C  CR16  0  -0.294  -2.0414  -0.7633   1.2996
 GQG  CAZ   C  CR6   0   0.082  -2.6326  -0.4215   0.0831
 GQG  CAY   C  CR6   0   0.089  -3.9262   0.2886   0.0386
 GQG  CAI   C  CR16  0  -0.309  -4.9338  -0.0019   0.9600
 GQG  CAE   C  CR16  0  -0.239  -6.1499   0.6640   0.9146
 GQG  CAH   C  CR16  0  -0.309  -4.1692   1.2661  -0.9282
 GQG  CAD   C  CR16  0  -0.240  -5.3845   1.9329  -0.9730
 GQG  CAW   C  CR16  0  -0.265  -6.3802   1.6342  -0.0520
 GQG  HAA1  H  HCH3  0   0.276   6.3539   2.8864   0.7536
 GQG  HAA2  H  HCH3  0   0.261   4.8327   2.6085   1.5912
 GQG  HAA3  H  HCH3  0   0.262   6.1380   1.4137   1.6937
 GQG  HAB1  H  HCH3  0   0.261   6.1125   1.0379  -1.9825
 GQG  HAB2  H  HCH3  0   0.262   4.8551   2.2825  -2.0915
 GQG  HAB3  H  HCH3  0   0.277   6.3987   2.6446  -1.3241
 GQG  HAM   H  HCR6  0   0.317   4.0054   0.5300   2.1107
 GQG  HAL   H  HCR6  0   0.317   4.0390   0.0936  -2.2153
 GQG  HAP   H  HCR6  0   0.334   2.3102  -1.1974   2.1654
 GQG  HAO   H  HCR6  0   0.334   2.3518  -1.6199  -1.9491
 GQG  HAS1  H  HCH2  0   0.316   1.2904  -3.1556  -0.6189
 GQG  HAS2  H  HCH2  0   0.316   1.3011  -3.0130   1.1289
 GQG  HAG   H  HCR6  0   0.260  -0.2775  -1.7174  -1.9870
 GQG  HAF   H  HCR6  0   0.263  -0.3900  -1.6813   2.2962
 GQG  HAK   H  HCR6  0   0.261  -2.4170  -0.5499  -2.0543
 GQG  HAJ   H  HCR6  0   0.260  -2.5232  -0.4954   2.2313
 GQG  HAI   H  HCR6  0   0.256  -4.7768  -0.7694   1.7077
 GQG  HAH   H  HCR6  0   0.256  -3.3958   1.5227  -1.6417
 GQG  HAE   H  HCR6  0   0.259  -6.9223   0.4176   1.6315
 GQG  HAW   H  HCR6  0   0.259  -7.3289   2.1538  -0.0875
 GQG  HAD   H  HCR6  0   0.259  -5.5499   2.6925  -1.7260

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
 GQG  CAA  NBE   single    1.452  0.020  1.452
 GQG  NBE  CAB   single    1.453  0.020  1.453
 GQG  NBE  CBA   single    1.329  0.020  1.329
 GQG  CBA  CAM   aromatic  1.420  0.020  1.420
 GQG  CBA  CAL   aromatic  1.420  0.020  1.420
 GQG  CAM  CAP   aromatic  1.360  0.020  1.360
 GQG  CAP  NBG   aromatic  1.347  0.020  1.347
 GQG  CAL  CAO   aromatic  1.360  0.020  1.360
 GQG  CAO  NBG   aromatic  1.347  0.020  1.347
 GQG  NBG  CAS   single    1.471  0.020  1.471
 GQG  CAS  CAX   single    1.503  0.020  1.503
 GQG  CAX  CAG   aromatic  1.391  0.020  1.391
 GQG  CAX  CAF   aromatic  1.390  0.020  1.390
 GQG  CAG  CAK   aromatic  1.385  0.020  1.385
 GQG  CAK  CAZ   aromatic  1.396  0.020  1.396
 GQG  CAF  CAJ   aromatic  1.386  0.020  1.386
 GQG  CAJ  CAZ   aromatic  1.395  0.020  1.395
 GQG  CAZ  CAY   single    1.476  0.020  1.476
 GQG  CAY  CAI   aromatic  1.396  0.020  1.396
 GQG  CAY  CAH   aromatic  1.396  0.020  1.396
 GQG  CAI  CAE   aromatic  1.387  0.020  1.387
 GQG  CAE  CAW   aromatic  1.389  0.020  1.389
 GQG  CAH  CAD   aromatic  1.387  0.020  1.387
 GQG  CAD  CAW   aromatic  1.389  0.020  1.389
 GQG  CAA  HAA1  single    0.970  0.020  1.090
 GQG  CAA  HAA2  single    0.970  0.020  1.090
 GQG  CAA  HAA3  single    0.970  0.020  1.090
 GQG  CAB  HAB1  single    0.970  0.020  1.090
 GQG  CAB  HAB2  single    0.970  0.020  1.090
 GQG  CAB  HAB3  single    0.970  0.020  1.090
 GQG  CAM  HAM   single    0.930  0.020  1.080
 GQG  CAL  HAL   single    0.930  0.020  1.080
 GQG  CAP  HAP   single    0.930  0.020  1.080
 GQG  CAO  HAO   single    0.930  0.020  1.080
 GQG  CAS  HAS1  single    0.970  0.020  1.090
 GQG  CAS  HAS2  single    0.970  0.020  1.090
 GQG  CAG  HAG   single    0.930  0.020  1.080
 GQG  CAF  HAF   single    0.930  0.020  1.080
 GQG  CAK  HAK   single    0.930  0.020  1.080
 GQG  CAJ  HAJ   single    0.930  0.020  1.080
 GQG  CAI  HAI   single    0.930  0.020  1.080
 GQG  CAH  HAH   single    0.930  0.020  1.080
 GQG  CAE  HAE   single    0.930  0.020  1.080
 GQG  CAW  HAW   single    0.930  0.020  1.080
 GQG  CAD  HAD   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
 GQG  HAA3  CAA  HAA2  108.69  3.000
 GQG  HAA3  CAA  HAA1  108.04  3.000
 GQG  HAA2  CAA  HAA1  107.91  3.000
 GQG  HAA3  CAA  NBE   111.42  3.000
 GQG  HAA2  CAA  NBE   111.43  3.000
 GQG  HAA1  CAA  NBE   109.22  3.000
 GQG  CBA   NBE  CAB   120.26  3.000
 GQG  CBA   NBE  CAA   120.28  3.000
 GQG  CAB   NBE  CAA   119.45  3.000
 GQG  HAB3  CAB  HAB2  108.14  3.000
 GQG  HAB3  CAB  HAB1  108.02  3.000
 GQG  HAB2  CAB  HAB1  108.69  3.000
 GQG  HAB3  CAB  NBE   109.13  3.000
 GQG  HAB2  CAB  NBE   111.32  3.000
 GQG  HAB1  CAB  NBE   111.43  3.000
 GQG  CAL   CBA  CAM   115.88  3.000
 GQG  CAL   CBA  NBE   122.00  3.000
 GQG  CAM   CBA  NBE   122.13  3.000
 GQG  HAM   CAM  CAP   117.63  3.000
 GQG  HAM   CAM  CBA   122.07  3.000
 GQG  CAP   CAM  CBA   120.30  3.000
 GQG  HAP   CAP  NBG   116.63  3.000
 GQG  HAP   CAP  CAM   121.24  3.000
 GQG  NBG   CAP  CAM   122.14  3.000
 GQG  HAL   CAL  CAO   117.65  3.000
 GQG  HAL   CAL  CBA   122.05  3.000
 GQG  CAO   CAL  CBA   120.30  3.000
 GQG  HAO   CAO  NBG   116.67  3.000
 GQG  HAO   CAO  CAL   121.16  3.000
 GQG  NBG   CAO  CAL   122.18  3.000
 GQG  CAS   NBG  CAO   120.32  3.000
 GQG  CAS   NBG  CAP   120.31  3.000
 GQG  CAO   NBG  CAP   119.21  3.000
 GQG  HAS2  CAS  HAS1  107.29  3.000
 GQG  HAS2  CAS  CAX   111.37  3.000
 GQG  HAS1  CAS  CAX   111.66  3.000
 GQG  HAS2  CAS  NBG   107.70  3.000
 GQG  HAS1  CAS  NBG   107.48  3.000
 GQG  CAX   CAS  NBG   111.12  3.000
 GQG  CAF   CAX  CAG   118.75  3.000
 GQG  CAF   CAX  CAS   120.60  3.000
 GQG  CAG   CAX  CAS   120.63  3.000
 GQG  HAG   CAG  CAK   119.10  3.000
 GQG  HAG   CAG  CAX   120.27  3.000
 GQG  CAK   CAG  CAX   120.62  3.000
 GQG  HAK   CAK  CAZ   119.97  3.000
 GQG  HAK   CAK  CAG   119.10  3.000
 GQG  CAZ   CAK  CAG   120.92  3.000
 GQG  HAF   CAF  CAJ   119.27  3.000
 GQG  HAF   CAF  CAX   120.05  3.000
 GQG  CAJ   CAF  CAX   120.68  3.000
 GQG  HAJ   CAJ  CAZ   120.08  3.000
 GQG  HAJ   CAJ  CAF   119.06  3.000
 GQG  CAZ   CAJ  CAF   120.85  3.000
 GQG  CAY   CAZ  CAJ   121.03  3.000
 GQG  CAY   CAZ  CAK   120.79  3.000
 GQG  CAJ   CAZ  CAK   118.18  3.000
 GQG  CAH   CAY  CAI   118.50  3.000
 GQG  CAH   CAY  CAZ   120.67  3.000
 GQG  CAI   CAY  CAZ   120.83  3.000
 GQG  HAI   CAI  CAE   119.34  3.000
 GQG  HAI   CAI  CAY   119.90  3.000
 GQG  CAE   CAI  CAY   120.75  3.000
 GQG  HAE   CAE  CAW   120.11  3.000
 GQG  HAE   CAE  CAI   119.65  3.000
 GQG  CAW   CAE  CAI   120.24  3.000
 GQG  HAH   CAH  CAD   119.37  3.000
 GQG  HAH   CAH  CAY   119.85  3.000
 GQG  CAD   CAH  CAY   120.77  3.000
 GQG  HAD   CAD  CAW   120.18  3.000
 GQG  HAD   CAD  CAH   119.60  3.000
 GQG  CAW   CAD  CAH   120.22  3.000
 GQG  HAW   CAW  CAD   120.23  3.000
 GQG  HAW   CAW  CAE   120.24  3.000
 GQG  CAD   CAW  CAE   119.53  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
 GQG  CONST_01  NBG   CAP  CAM  CBA     0.00   0.0  0
 GQG  CONST_02  NBG   CAO  CAL  CBA     0.00   0.0  0
 GQG  CONST_03  CAO   CAL  CBA  CAM     0.00   0.0  0
 GQG  CONST_04  CAO   NBG  CAP  CAM     0.00   0.0  0
 GQG  CONST_05  CAL   CBA  CAM  CAP     0.00   0.0  0
 GQG  CONST_06  CAL   CAO  NBG  CAP     0.00   0.0  0
 GQG  CONST_07  CAZ   CAK  CAG  CAX     0.00   0.0  0
 GQG  CONST_08  CAZ   CAJ  CAF  CAX     0.00   0.0  0
 GQG  CONST_09  CAJ   CAF  CAX  CAG     0.00   0.0  0
 GQG  CONST_10  CAJ   CAZ  CAK  CAG     0.00   0.0  0
 GQG  CONST_11  CAY   CAZ  CAK  CAG   180.00   0.0  0
 GQG  CONST_12  CAF   CAX  CAG  CAK     0.00   0.0  0
 GQG  CONST_13  CAF   CAJ  CAZ  CAK     0.00   0.0  0
 GQG  CONST_16  CAY   CAZ  CAJ  CAF   180.00   0.0  0
 GQG  CONST_19  CAE   CAI  CAY  CAZ   180.00   0.0  0
 GQG  CONST_20  CAD   CAH  CAY  CAZ   180.00   0.0  0
 GQG  CONST_21  CAW   CAE  CAI  CAY     0.00   0.0  0
 GQG  CONST_22  CAW   CAD  CAH  CAY     0.00   0.0  0
 GQG  CONST_23  CAD   CAH  CAY  CAI     0.00   0.0  0
 GQG  CONST_24  CAD   CAW  CAE  CAI     0.00   0.0  0
 GQG  CONST_25  CAH   CAY  CAI  CAE     0.00   0.0  0
 GQG  CONST_26  CAH   CAD  CAW  CAE     0.00   0.0  0
 GQG  CONST_27  CAP   CAM  CBA  NBE   180.00   0.0  0
 GQG  CONST_28  CAO   CAL  CBA  NBE   180.00   0.0  0
 GQG  CONST_29  CAS   NBG  CAP  CAM   180.00   0.0  0
 GQG  CONST_30  CAS   NBG  CAO  CAL   180.00   0.0  0
 GQG  CONST_31  CAK   CAG  CAX  CAS   180.00   0.0  0
 GQG  CONST_32  CAJ   CAF  CAX  CAS   180.00   0.0  0
 GQG  CONST_33  HAP   CAP  CAM  CBA   180.00   0.0  0
 GQG  CONST_34  HAO   CAO  CAL  CBA   180.00   0.0  0
 GQG  CONST_35  HAL   CAL  CBA  CAM   180.00   0.0  0
 GQG  CONST_36  HAM   CAM  CBA  CAL   180.00   0.0  0
 GQG  CONST_37  HAK   CAK  CAG  CAX   180.00   0.0  0
 GQG  CONST_38  HAJ   CAJ  CAF  CAX   180.00   0.0  0
 GQG  CONST_39  HAF   CAF  CAX  CAG   180.00   0.0  0
 GQG  CONST_40  HAG   CAG  CAX  CAF   180.00   0.0  0
 GQG  CONST_41  HAI   CAI  CAY  CAZ     0.00   0.0  0
 GQG  CONST_42  HAH   CAH  CAY  CAZ     0.00   0.0  0
 GQG  CONST_43  HAE   CAE  CAI  CAY   180.00   0.0  0
 GQG  CONST_44  HAD   CAD  CAH  CAY   180.00   0.0  0
 GQG  CONST_45  HAW   CAW  CAE  CAI   180.00   0.0  0
 GQG  CONST_46  CAM   CBA  NBE  CAA     0.00   0.0  0
 GQG  CONST_47  CAL   CBA  NBE  CAA   180.00   0.0  0
 GQG  CONST_48  CAM   CBA  NBE  CAB   180.00   0.0  0
 GQG  CONST_49  CAL   CBA  NBE  CAB     0.00   0.0  0
 GQG  Var_01    CAX   CAS  NBG  CAP    86.06  30.0  2
 GQG  Var_02    CAG   CAX  CAS  NBG    84.28  30.0  2
 GQG  Var_03    HAA1  CAA  NBE  CBA  -178.25  30.0  3
 GQG  Var_04    HAB1  CAB  NBE  CBA   -59.77  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
 GQG  plan-1  NBE  0.020
 GQG  plan-1  CBA  0.020
 GQG  plan-1  CAM  0.020
 GQG  plan-1  CAP  0.020
 GQG  plan-1  CAL  0.020
 GQG  plan-1  CAO  0.020
 GQG  plan-1  NBG  0.020
 GQG  plan-1  CAS  0.020
 GQG  plan-1  HAM  0.020
 GQG  plan-1  HAL  0.020
 GQG  plan-1  HAP  0.020
 GQG  plan-1  HAO  0.020
 GQG  plan-2  CAS  0.020
 GQG  plan-2  CAX  0.020
 GQG  plan-2  CAG  0.020
 GQG  plan-2  CAK  0.020
 GQG  plan-2  CAF  0.020
 GQG  plan-2  CAJ  0.020
 GQG  plan-2  CAZ  0.020
 GQG  plan-2  CAY  0.020
 GQG  plan-2  HAG  0.020
 GQG  plan-2  HAF  0.020
 GQG  plan-2  HAK  0.020
 GQG  plan-2  HAJ  0.020
 GQG  plan-3  CAZ  0.020
 GQG  plan-3  CAY  0.020
 GQG  plan-3  CAI  0.020
 GQG  plan-3  CAE  0.020
 GQG  plan-3  CAH  0.020
 GQG  plan-3  CAD  0.020
 GQG  plan-3  CAW  0.020
 GQG  plan-3  HAI  0.020
 GQG  plan-3  HAH  0.020
 GQG  plan-3  HAE  0.020
 GQG  plan-3  HAW  0.020
 GQG  plan-3  HAD  0.020
 GQG  plan-4  CAA  0.020
 GQG  plan-4  NBE  0.020
 GQG  plan-4  CAB  0.020
 GQG  plan-4  CBA  0.020

