# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 21:26:22 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: 4-(dimethylamino)-1-[4-(2-phenylethyl)benzyl]pyridinium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1cc[n+](Cc2ccc(CCc3ccccc3)cc2)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
 QLW  QLW  4-(dimethylamino)-1-[4-(2-phenylethyl)benzyl]pyridinium  ligand  49  24  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QLW
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
 QLW  CAA   C  CH3   0  -0.553  -6.7044   2.0260  -1.2275
 QLW  NAW   N  NT    0  -0.478  -6.1854   1.5093   0.0266
 QLW  CAB   C  CH3   0  -0.553  -6.7063   2.0230   1.2814
 QLW  CAV   C  CR6   0   0.536  -5.2390   0.5760   0.0258
 QLW  CAM   C  CR16  0  -0.428  -4.7064   0.0439  -1.1782
 QLW  CAO   C  CR16  0   0.075  -3.7375  -0.9095  -1.1374
 QLW  CAL   C  CR16  0  -0.427  -4.7010   0.0465   1.2285
 QLW  CAN   C  CR16  0   0.075  -3.7321  -0.9068   1.1853
 QLW  NAX   N  NR6   1  -0.427  -3.2520  -1.3891   0.0233
 QLW  CAR   C  CH2   0  -0.487  -2.1420  -2.3556   0.0218
 QLW  CAU   C  CR6   0   0.149  -0.8109  -1.6587   0.0199
 QLW  CAK   C  CR16  0  -0.285  -0.1901  -1.3149   1.2163
 QLW  CAI   C  CR16  0  -0.293   1.0195  -0.6370   1.2128
 QLW  CAJ   C  CR16  0  -0.285  -0.1940  -1.3138  -1.1782
 QLW  CAH   C  CR16  0  -0.293   1.0156  -0.6359  -1.1781
 QLW  CAT   C  CR6   0   0.127   1.6403  -0.2853   0.0165
 QLW  CAQ   C  CH2   0  -0.508   2.9794   0.3941   0.0150
 QLW  CAP   C  CH2   0  -0.509   4.1288  -0.6263   0.0159
 QLW  CAS   C  CR6   0   0.132   5.4711   0.0492   0.0167
 QLW  CAF   C  CR16  0  -0.309   6.0940   0.3955   1.2140
 QLW  CAD   C  CR16  0  -0.241   7.3126   1.0610   1.2177
 QLW  CAC   C  CR16  0  -0.273   7.9291   1.3941   0.0183
 QLW  CAE   C  CR16  0  -0.240   7.3181   1.0540  -1.1818
 QLW  CAG   C  CR16  0  -0.309   6.0993   0.3886  -1.1798
 QLW  HAA1  H  HCH3  0   0.262  -5.9191   2.4985  -1.8189
 QLW  HAA2  H  HCH3  0   0.261  -7.1640   1.2364  -1.8234
 QLW  HAA3  H  HCH3  0   0.276  -7.4626   2.7726  -1.0186
 QLW  HAB1  H  HCH3  0   0.276  -7.4682   2.7663   1.0734
 QLW  HAB2  H  HCH3  0   0.262  -7.1621   1.2308   1.8765
 QLW  HAB3  H  HCH3  0   0.262  -5.9230   2.4984   1.8731
 QLW  HAM   H  HCR6  0   0.317  -5.0482   0.3688  -2.1483
 QLW  HAL   H  HCR6  0   0.317  -5.0381   0.3739   2.1995
 QLW  HAO   H  HCR6  0   0.333  -3.3233  -1.3254  -2.0445
 QLW  HAN   H  HCR6  0   0.333  -3.3129  -1.3198   2.0914
 QLW  HAR1  H  HCH2  0   0.314  -2.2593  -2.9906   0.8986
 QLW  HAR2  H  HCH2  0   0.314  -2.2615  -2.9907  -0.8546
 QLW  HAK   H  HCR6  0   0.257  -0.6477  -1.5805   2.1620
 QLW  HAJ   H  HCR6  0   0.257  -0.6547  -1.5784  -2.1228
 QLW  HAI   H  HCR6  0   0.253   1.4874  -0.3808   2.1558
 QLW  HAH   H  HCR6  0   0.253   1.4807  -0.3792  -2.1224
 QLW  HAQ1  H  HCH2  0   0.253   3.0731   1.0381  -0.8631
 QLW  HAQ2  H  HCH2  0   0.253   3.0735   1.0404   0.8913
 QLW  HAP1  H  HCH2  0   0.252   4.0322  -1.2718   0.8927
 QLW  HAP2  H  HCH2  0   0.252   4.0333  -1.2720  -0.8609
 QLW  HAF   H  HCR6  0   0.245   5.6222   0.1388   2.1555
 QLW  HAG   H  HCR6  0   0.246   5.6317   0.1263  -2.1218
 QLW  HAD   H  HCR6  0   0.253   7.7830   1.3156   2.1590
 QLW  HAC   H  HCR6  0   0.253   8.8795   1.9122   0.0190
 QLW  HAE   H  HCR6  0   0.253   7.7927   1.3029  -2.1225

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
 QLW  CAA  NAW   single    1.452  0.020  1.452
 QLW  NAW  CAB   single    1.452  0.020  1.452
 QLW  NAW  CAV   single    1.329  0.020  1.329
 QLW  CAV  CAM   aromatic  1.420  0.020  1.420
 QLW  CAV  CAL   aromatic  1.420  0.020  1.420
 QLW  CAM  CAO   aromatic  1.360  0.020  1.360
 QLW  CAO  NAX   aromatic  1.347  0.020  1.347
 QLW  CAL  CAN   aromatic  1.360  0.020  1.360
 QLW  CAN  NAX   aromatic  1.347  0.020  1.347
 QLW  NAX  CAR   single    1.472  0.020  1.472
 QLW  CAR  CAU   single    1.503  0.020  1.503
 QLW  CAU  CAK   aromatic  1.391  0.020  1.391
 QLW  CAU  CAJ   aromatic  1.391  0.020  1.391
 QLW  CAK  CAI   aromatic  1.387  0.020  1.387
 QLW  CAI  CAT   aromatic  1.393  0.020  1.393
 QLW  CAJ  CAH   aromatic  1.387  0.020  1.387
 QLW  CAH  CAT   aromatic  1.393  0.020  1.393
 QLW  CAT  CAQ   single    1.502  0.020  1.502
 QLW  CAQ  CAP   single    1.537  0.020  1.537
 QLW  CAP  CAS   single    1.503  0.020  1.503
 QLW  CAS  CAF   aromatic  1.393  0.020  1.393
 QLW  CAS  CAG   aromatic  1.393  0.020  1.393
 QLW  CAF  CAD   aromatic  1.389  0.020  1.389
 QLW  CAD  CAC   aromatic  1.389  0.020  1.389
 QLW  CAC  CAE   aromatic  1.389  0.020  1.389
 QLW  CAE  CAG   aromatic  1.389  0.020  1.389
 QLW  CAA  HAA1  single    0.970  0.020  1.090
 QLW  CAA  HAA2  single    0.970  0.020  1.090
 QLW  CAA  HAA3  single    0.970  0.020  1.090
 QLW  CAB  HAB1  single    0.970  0.020  1.090
 QLW  CAB  HAB2  single    0.970  0.020  1.090
 QLW  CAB  HAB3  single    0.970  0.020  1.090
 QLW  CAM  HAM   single    0.930  0.020  1.080
 QLW  CAL  HAL   single    0.930  0.020  1.080
 QLW  CAO  HAO   single    0.930  0.020  1.080
 QLW  CAN  HAN   single    0.930  0.020  1.080
 QLW  CAR  HAR1  single    0.970  0.020  1.090
 QLW  CAR  HAR2  single    0.970  0.020  1.090
 QLW  CAK  HAK   single    0.930  0.020  1.080
 QLW  CAJ  HAJ   single    0.930  0.020  1.080
 QLW  CAI  HAI   single    0.930  0.020  1.080
 QLW  CAH  HAH   single    0.930  0.020  1.080
 QLW  CAQ  HAQ1  single    0.970  0.020  1.090
 QLW  CAQ  HAQ2  single    0.970  0.020  1.090
 QLW  CAP  HAP1  single    0.970  0.020  1.090
 QLW  CAP  HAP2  single    0.970  0.020  1.090
 QLW  CAF  HAF   single    0.930  0.020  1.080
 QLW  CAG  HAG   single    0.930  0.020  1.080
 QLW  CAD  HAD   single    0.930  0.020  1.080
 QLW  CAC  HAC   single    0.930  0.020  1.080
 QLW  CAE  HAE   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
 QLW  HAA3  CAA  HAA2  107.99  3.000
 QLW  HAA3  CAA  HAA1  108.04  3.000
 QLW  HAA2  CAA  HAA1  108.71  3.000
 QLW  HAA3  CAA  NAW   109.18  3.000
 QLW  HAA2  CAA  NAW   111.40  3.000
 QLW  HAA1  CAA  NAW   111.41  3.000
 QLW  CAV   NAW  CAB   120.28  3.000
 QLW  CAV   NAW  CAA   120.25  3.000
 QLW  CAB   NAW  CAA   119.47  3.000
 QLW  HAB3  CAB  HAB2  108.70  3.000
 QLW  HAB3  CAB  HAB1  108.05  3.000
 QLW  HAB2  CAB  HAB1  107.99  3.000
 QLW  HAB3  CAB  NAW   111.42  3.000
 QLW  HAB2  CAB  NAW   111.37  3.000
 QLW  HAB1  CAB  NAW   109.19  3.000
 QLW  CAL   CAV  CAM   115.87  3.000
 QLW  CAL   CAV  NAW   122.08  3.000
 QLW  CAM   CAV  NAW   122.05  3.000
 QLW  HAM   CAM  CAO   117.64  3.000
 QLW  HAM   CAM  CAV   122.06  3.000
 QLW  CAO   CAM  CAV   120.30  3.000
 QLW  HAO   CAO  NAX   116.64  3.000
 QLW  HAO   CAO  CAM   121.19  3.000
 QLW  NAX   CAO  CAM   122.17  3.000
 QLW  HAL   CAL  CAN   117.65  3.000
 QLW  HAL   CAL  CAV   122.06  3.000
 QLW  CAN   CAL  CAV   120.30  3.000
 QLW  HAN   CAN  NAX   116.64  3.000
 QLW  HAN   CAN  CAL   121.18  3.000
 QLW  NAX   CAN  CAL   122.18  3.000
 QLW  CAR   NAX  CAN   120.33  3.000
 QLW  CAR   NAX  CAO   120.33  3.000
 QLW  CAN   NAX  CAO   119.19  3.000
 QLW  HAR2  CAR  HAR1  107.23  3.000
 QLW  HAR2  CAR  CAU   111.51  3.000
 QLW  HAR1  CAR  CAU   111.53  3.000
 QLW  HAR2  CAR  NAX   107.52  3.000
 QLW  HAR1  CAR  NAX   107.51  3.000
 QLW  CAU   CAR  NAX   111.32  3.000
 QLW  CAJ   CAU  CAK   118.79  3.000
 QLW  CAJ   CAU  CAR   120.60  3.000
 QLW  CAK   CAU  CAR   120.59  3.000
 QLW  HAK   CAK  CAI   119.37  3.000
 QLW  HAK   CAK  CAU   120.11  3.000
 QLW  CAI   CAK  CAU   120.53  3.000
 QLW  HAI   CAI  CAT   119.69  3.000
 QLW  HAI   CAI  CAK   119.35  3.000
 QLW  CAT   CAI  CAK   120.96  3.000
 QLW  HAJ   CAJ  CAH   119.36  3.000
 QLW  HAJ   CAJ  CAU   120.11  3.000
 QLW  CAH   CAJ  CAU   120.53  3.000
 QLW  HAH   CAH  CAT   119.69  3.000
 QLW  HAH   CAH  CAJ   119.36  3.000
 QLW  CAT   CAH  CAJ   120.96  3.000
 QLW  CAQ   CAT  CAH   120.86  3.000
 QLW  CAQ   CAT  CAI   120.84  3.000
 QLW  CAH   CAT  CAI   118.24  3.000
 QLW  HAQ2  CAQ  HAQ1  106.76  3.000
 QLW  HAQ2  CAQ  CAP   109.13  3.000
 QLW  HAQ1  CAQ  CAP   109.12  3.000
 QLW  HAQ2  CAQ  CAT   110.09  3.000
 QLW  HAQ1  CAQ  CAT   110.11  3.000
 QLW  CAP   CAQ  CAT   111.50  3.000
 QLW  HAP2  CAP  HAP1  106.67  3.000
 QLW  HAP2  CAP  CAS   110.13  3.000
 QLW  HAP1  CAP  CAS   110.12  3.000
 QLW  HAP2  CAP  CAQ   109.05  3.000
 QLW  HAP1  CAP  CAQ   109.05  3.000
 QLW  CAS   CAP  CAQ   111.69  3.000
 QLW  CAG   CAS  CAF   118.41  3.000
 QLW  CAG   CAS  CAP   120.78  3.000
 QLW  CAF   CAS  CAP   120.77  3.000
 QLW  HAF   CAF  CAD   119.55  3.000
 QLW  HAF   CAF  CAS   119.53  3.000
 QLW  CAD   CAF  CAS   120.91  3.000
 QLW  HAD   CAD  CAC   120.10  3.000
 QLW  HAD   CAD  CAF   119.76  3.000
 QLW  CAC   CAD  CAF   120.14  3.000
 QLW  HAC   CAC  CAE   120.27  3.000
 QLW  HAC   CAC  CAD   120.26  3.000
 QLW  CAE   CAC  CAD   119.48  3.000
 QLW  HAE   CAE  CAG   119.75  3.000
 QLW  HAE   CAE  CAC   120.11  3.000
 QLW  CAG   CAE  CAC   120.14  3.000
 QLW  HAG   CAG  CAE   119.56  3.000
 QLW  HAG   CAG  CAS   119.53  3.000
 QLW  CAE   CAG  CAS   120.91  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
 QLW  CONST_01  NAX   CAO  CAM  CAV     0.00   0.0  0
 QLW  CONST_02  NAX   CAN  CAL  CAV     0.00   0.0  0
 QLW  CONST_03  CAN   CAL  CAV  CAM     0.00   0.0  0
 QLW  CONST_04  CAN   NAX  CAO  CAM     0.00   0.0  0
 QLW  CONST_05  CAL   CAV  CAM  CAO     0.00   0.0  0
 QLW  CONST_06  CAL   CAN  NAX  CAO     0.00   0.0  0
 QLW  CONST_07  CAT   CAI  CAK  CAU     0.00   0.0  0
 QLW  CONST_08  CAT   CAH  CAJ  CAU     0.00   0.0  0
 QLW  CONST_09  CAH   CAJ  CAU  CAK     0.00   0.0  0
 QLW  CONST_10  CAH   CAT  CAI  CAK     0.00   0.0  0
 QLW  CONST_11  CAJ   CAU  CAK  CAI     0.00   0.0  0
 QLW  CONST_12  CAJ   CAH  CAT  CAI     0.00   0.0  0
 QLW  CONST_13  CAC   CAD  CAF  CAS     0.00   0.0  0
 QLW  CONST_14  CAC   CAE  CAG  CAS     0.00   0.0  0
 QLW  CONST_15  CAE   CAG  CAS  CAF     0.00   0.0  0
 QLW  CONST_16  CAE   CAC  CAD  CAF     0.00   0.0  0
 QLW  CONST_17  CAG   CAS  CAF  CAD     0.00   0.0  0
 QLW  CONST_18  CAG   CAE  CAC  CAD     0.00   0.0  0
 QLW  CONST_19  CAO   CAM  CAV  NAW   180.00   0.0  0
 QLW  CONST_20  CAN   CAL  CAV  NAW   180.00   0.0  0
 QLW  CONST_21  CAR   NAX  CAO  CAM   180.00   0.0  0
 QLW  CONST_22  CAR   NAX  CAN  CAL   180.00   0.0  0
 QLW  CONST_23  CAI   CAK  CAU  CAR   180.00   0.0  0
 QLW  CONST_24  CAH   CAJ  CAU  CAR   180.00   0.0  0
 QLW  CONST_25  CAQ   CAT  CAI  CAK   180.00   0.0  0
 QLW  CONST_26  CAQ   CAT  CAH  CAJ   180.00   0.0  0
 QLW  CONST_27  CAD   CAF  CAS  CAP   180.00   0.0  0
 QLW  CONST_28  CAE   CAG  CAS  CAP   180.00   0.0  0
 QLW  CONST_29  HAO   CAO  CAM  CAV   180.00   0.0  0
 QLW  CONST_30  HAN   CAN  CAL  CAV   180.00   0.0  0
 QLW  CONST_31  HAL   CAL  CAV  CAM   180.00   0.0  0
 QLW  CONST_32  HAM   CAM  CAV  CAL   180.00   0.0  0
 QLW  CONST_33  HAI   CAI  CAK  CAU   180.00   0.0  0
 QLW  CONST_34  HAH   CAH  CAJ  CAU   180.00   0.0  0
 QLW  CONST_35  HAJ   CAJ  CAU  CAK   180.00   0.0  0
 QLW  CONST_36  HAK   CAK  CAU  CAJ   180.00   0.0  0
 QLW  CONST_37  HAD   CAD  CAF  CAS   180.00   0.0  0
 QLW  CONST_38  HAE   CAE  CAG  CAS   180.00   0.0  0
 QLW  CONST_39  HAG   CAG  CAS  CAF   180.00   0.0  0
 QLW  CONST_40  HAC   CAC  CAD  CAF   180.00   0.0  0
 QLW  CONST_41  HAF   CAF  CAD  CAC   180.00   0.0  0
 QLW  CONST_42  CAM   CAV  NAW  CAA     0.00   0.0  0
 QLW  CONST_43  CAL   CAV  NAW  CAA   180.00   0.0  0
 QLW  CONST_44  CAM   CAV  NAW  CAB   180.00   0.0  0
 QLW  CONST_45  CAL   CAV  NAW  CAB     0.00   0.0  0
 QLW  Var_01    CAU   CAR  NAX  CAO    87.83  30.0  2
 QLW  Var_02    CAK   CAU  CAR  NAX    89.17  30.0  2
 QLW  Var_03    CAP   CAQ  CAT  CAI    88.37  30.0  2
 QLW  Var_04    CAS   CAP  CAQ  CAT  -179.90  30.0  3
 QLW  Var_05    CAF   CAS  CAP  CAQ    88.62  30.0  2
 QLW  Var_06    HAA1  CAA  NAW  CAV   -60.78  30.0  3
 QLW  Var_07    HAB1  CAB  NAW  CAV  -179.68  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
 QLW  plan-1  NAW  0.020
 QLW  plan-1  CAV  0.020
 QLW  plan-1  CAM  0.020
 QLW  plan-1  CAO  0.020
 QLW  plan-1  CAL  0.020
 QLW  plan-1  CAN  0.020
 QLW  plan-1  NAX  0.020
 QLW  plan-1  CAR  0.020
 QLW  plan-1  HAM  0.020
 QLW  plan-1  HAL  0.020
 QLW  plan-1  HAO  0.020
 QLW  plan-1  HAN  0.020
 QLW  plan-2  CAR  0.020
 QLW  plan-2  CAU  0.020
 QLW  plan-2  CAK  0.020
 QLW  plan-2  CAI  0.020
 QLW  plan-2  CAJ  0.020
 QLW  plan-2  CAH  0.020
 QLW  plan-2  CAT  0.020
 QLW  plan-2  CAQ  0.020
 QLW  plan-2  HAK  0.020
 QLW  plan-2  HAJ  0.020
 QLW  plan-2  HAI  0.020
 QLW  plan-2  HAH  0.020
 QLW  plan-3  CAP  0.020
 QLW  plan-3  CAS  0.020
 QLW  plan-3  CAF  0.020
 QLW  plan-3  CAD  0.020
 QLW  plan-3  CAC  0.020
 QLW  plan-3  CAE  0.020
 QLW  plan-3  CAG  0.020
 QLW  plan-3  HAF  0.020
 QLW  plan-3  HAG  0.020
 QLW  plan-3  HAD  0.020
 QLW  plan-3  HAC  0.020
 QLW  plan-3  HAE  0.020
 QLW  plan-4  CAA  0.020
 QLW  plan-4  NAW  0.020
 QLW  plan-4  CAB  0.020
 QLW  plan-4  CAV  0.020

