# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 10:12:45 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: 1-(3-{[(2-aminoethyl)sulfanyl](diphenyl)methyl}phenyl)ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1cccc(c1)C(SCCN)(c2ccccc2)c3ccccc3
#
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
 DQ8  DQ8  1-(3-{[(2-aminoethyl)sulfanyl](diphenyl)methyl}phenyl)ethanone  ligand  49  26  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DQ8
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
 DQ8  CAA   C  CH3   0  -0.800   5.2117  -2.1277  -0.7358
 DQ8  CAU   C  C     0   0.366   4.1128  -1.3577  -0.0570
 DQ8  OAC   O  O     0  -0.394   4.3259  -0.7004   0.9409
 DQ8  CAV   C  CR6   0   0.002   2.7427  -1.4205  -0.6418
 DQ8  CAQ   C  CR16  0  -0.357   1.7195  -0.6898  -0.0299
 DQ8  CAK   C  CR16  0  -0.307   2.4569  -2.1878  -1.7645
 DQ8  CAJ   C  CR16  0  -0.220   1.1605  -2.2248  -2.2607
 DQ8  CAP   C  CR16  0  -0.267   0.1579  -1.5002  -1.6426
 DQ8  CAY   C  CR6   0   0.209   0.4260  -0.7125  -0.5178
 DQ8  CAZ   C  CT    0  -0.439  -0.7388   0.0328   0.1362
 DQ8  CAX   C  CR6   0   0.179  -1.7098  -1.0471   0.6214
 DQ8  CAN   C  CR16  0  -0.310  -2.8921  -1.3361  -0.0531
 DQ8  CAH   C  CR16  0  -0.242  -3.7153  -2.3735   0.3685
 DQ8  CAE   C  CR16  0  -0.265  -3.3697  -3.1415   1.4696
 DQ8  CAI   C  CR16  0  -0.242  -2.1817  -2.8737   2.1379
 DQ8  CAO   C  CR16  0  -0.277  -1.3573  -1.8441   1.7117
 DQ8  SAT   S  S2    0   0.020  -0.2352   0.9626   1.6541
 DQ8  CAS   C  CH2   0  -0.548   0.6463   2.3881   0.9556
 DQ8  CAR   C  CH2   0  -0.275   1.4113   3.0896   2.0694
 DQ8  NAB   N  NH2   0  -0.797   2.0411   4.2857   1.5348
 DQ8  CAW   C  CR6   0   0.143  -1.3819   1.0551  -0.7934
 DQ8  CAL   C  CR16  0  -0.260  -2.5562   1.6978  -0.3904
 DQ8  CAF   C  CR16  0  -0.247  -3.1421   2.6732  -1.1773
 DQ8  CAD   C  CR16  0  -0.265  -2.5580   3.0446  -2.3843
 DQ8  CAG   C  CR16  0  -0.243  -1.3816   2.4337  -2.7822
 DQ8  CAM   C  CR16  0  -0.295  -0.7970   1.4485  -1.9913
 DQ8  HAA1  H  HCH3  0   0.271   6.1553  -1.9753  -0.2171
 DQ8  HAA2  H  HCH3  0   0.269   4.9861  -3.1956  -0.7466
 DQ8  HAA3  H  HCH3  0   0.268   5.3258  -1.8139  -1.7746
 DQ8  HAQ   H  HCR6  0   0.267   1.9507  -0.1116   0.8543
 DQ8  HAK   H  HCR6  0   0.266   3.2264  -2.7655  -2.2582
 DQ8  HAJ   H  HCR6  0   0.266   0.9318  -2.8265  -3.1300
 DQ8  HAP   H  HCR6  0   0.269  -0.8475  -1.5527  -2.0431
 DQ8  HAN   H  HCR6  0   0.263  -3.1870  -0.7585  -0.9189
 DQ8  HAO   H  HCR6  0   0.256  -0.4226  -1.6730   2.2321
 DQ8  HAH   H  HCR6  0   0.258  -4.6313  -2.5778  -0.1706
 DQ8  HAE   H  HCR6  0   0.258  -4.0149  -3.9442   1.8020
 DQ8  HAI   H  HCR6  0   0.258  -1.8893  -3.4717   2.9914
 DQ8  HAS1  H  HCH2  0   0.267   1.3396   2.0598   0.1800
 DQ8  HAS2  H  HCH2  0   0.272  -0.0736   3.0696   0.4981
 DQ8  HAR1  H  HCH2  0   0.208   0.7348   3.2850   2.9132
 DQ8  HAR2  H  HCH2  0   0.232   2.1923   2.4247   2.4441
 DQ8  HAB1  H  HNH2  0   0.344   1.3344   4.9899   1.3614
 DQ8  HAB2  H  HNH2  0   0.353   2.6572   4.6818   2.2328
 DQ8  HAL   H  HCR6  0   0.259  -3.0131   1.4370   0.5559
 DQ8  HAM   H  HCR6  0   0.257   0.1294   1.0015  -2.3241
 DQ8  HAF   H  HCR6  0   0.256  -4.0555   3.1503  -0.8461
 DQ8  HAD   H  HCR6  0   0.256  -3.0145   3.8085  -3.0001
 DQ8  HAG   H  HCR6  0   0.256  -0.9056   2.7211  -3.7109

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
 DQ8  CAA  CAU   single    1.504  0.020  1.504
 DQ8  CAU  OAC   double    1.214  0.020  1.214
 DQ8  CAU  CAV   single    1.491  0.020  1.491
 DQ8  CAV  CAQ   aromatic  1.398  0.020  1.398
 DQ8  CAV  CAK   aromatic  1.390  0.020  1.390
 DQ8  CAQ  CAY   aromatic  1.383  0.020  1.383
 DQ8  CAK  CAJ   aromatic  1.389  0.020  1.389
 DQ8  CAJ  CAP   aromatic  1.383  0.020  1.383
 DQ8  CAP  CAY   aromatic  1.399  0.020  1.399
 DQ8  CAY  CAZ   single    1.530  0.020  1.530
 DQ8  CAZ  CAX   single    1.531  0.020  1.531
 DQ8  CAZ  SAT   single    1.850  0.020  1.850
 DQ8  CAZ  CAW   single    1.524  0.020  1.524
 DQ8  CAX  CAN   aromatic  1.391  0.020  1.391
 DQ8  CAX  CAO   aromatic  1.396  0.020  1.396
 DQ8  CAN  CAH   aromatic  1.390  0.020  1.390
 DQ8  CAH  CAE   aromatic  1.386  0.020  1.386
 DQ8  CAE  CAI   aromatic  1.389  0.020  1.389
 DQ8  CAI  CAO   aromatic  1.386  0.020  1.386
 DQ8  SAT  CAS   single    1.816  0.020  1.816
 DQ8  CAS  CAR   single    1.522  0.020  1.522
 DQ8  CAR  NAB   single    1.454  0.020  1.454
 DQ8  CAW  CAL   aromatic  1.398  0.020  1.398
 DQ8  CAW  CAM   aromatic  1.390  0.020  1.390
 DQ8  CAL  CAF   aromatic  1.383  0.020  1.383
 DQ8  CAF  CAD   aromatic  1.391  0.020  1.391
 DQ8  CAD  CAG   aromatic  1.384  0.020  1.384
 DQ8  CAG  CAM   aromatic  1.392  0.020  1.392
 DQ8  CAA  HAA1  single    0.970  0.020  1.090
 DQ8  CAA  HAA2  single    0.970  0.020  1.090
 DQ8  CAA  HAA3  single    0.970  0.020  1.090
 DQ8  CAQ  HAQ   single    0.930  0.020  1.080
 DQ8  CAK  HAK   single    0.930  0.020  1.080
 DQ8  CAJ  HAJ   single    0.930  0.020  1.080
 DQ8  CAP  HAP   single    0.930  0.020  1.080
 DQ8  CAN  HAN   single    0.930  0.020  1.080
 DQ8  CAO  HAO   single    0.930  0.020  1.080
 DQ8  CAH  HAH   single    0.930  0.020  1.080
 DQ8  CAE  HAE   single    0.930  0.020  1.080
 DQ8  CAI  HAI   single    0.930  0.020  1.080
 DQ8  CAS  HAS1  single    0.970  0.020  1.090
 DQ8  CAS  HAS2  single    0.970  0.020  1.090
 DQ8  CAR  HAR1  single    0.970  0.020  1.090
 DQ8  CAR  HAR2  single    0.970  0.020  1.090
 DQ8  NAB  HAB1  single    0.890  0.020  1.040
 DQ8  NAB  HAB2  single    0.890  0.020  1.040
 DQ8  CAL  HAL   single    0.930  0.020  1.080
 DQ8  CAM  HAM   single    0.930  0.020  1.080
 DQ8  CAF  HAF   single    0.930  0.020  1.080
 DQ8  CAD  HAD   single    0.930  0.020  1.080
 DQ8  CAG  HAG   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
 DQ8  HAA3  CAA  HAA2  107.07  3.000
 DQ8  HAA3  CAA  HAA1  108.85  3.000
 DQ8  HAA2  CAA  HAA1  108.73  3.000
 DQ8  HAA3  CAA  CAU   111.04  3.000
 DQ8  HAA2  CAA  CAU   110.76  3.000
 DQ8  HAA1  CAA  CAU   110.31  3.000
 DQ8  CAV   CAU  OAC   120.44  3.000
 DQ8  CAV   CAU  CAA   118.23  3.000
 DQ8  OAC   CAU  CAA   121.34  3.000
 DQ8  CAK   CAV  CAQ   119.44  3.000
 DQ8  CAK   CAV  CAU   121.95  3.000
 DQ8  CAQ   CAV  CAU   118.61  3.000
 DQ8  HAQ   CAQ  CAY   119.82  3.000
 DQ8  HAQ   CAQ  CAV   118.73  3.000
 DQ8  CAY   CAQ  CAV   121.44  3.000
 DQ8  HAK   CAK  CAJ   119.13  3.000
 DQ8  HAK   CAK  CAV   121.16  3.000
 DQ8  CAJ   CAK  CAV   119.70  3.000
 DQ8  HAJ   CAJ  CAP   119.83  3.000
 DQ8  HAJ   CAJ  CAK   119.96  3.000
 DQ8  CAP   CAJ  CAK   120.21  3.000
 DQ8  HAP   CAP  CAY   120.15  3.000
 DQ8  HAP   CAP  CAJ   118.83  3.000
 DQ8  CAY   CAP  CAJ   121.02  3.000
 DQ8  CAZ   CAY  CAP   118.17  3.000
 DQ8  CAZ   CAY  CAQ   123.61  3.000
 DQ8  CAP   CAY  CAQ   118.18  3.000
 DQ8  CAW   CAZ  SAT   106.15  3.000
 DQ8  CAW   CAZ  CAX   113.50  3.000
 DQ8  SAT   CAZ  CAX   105.49  3.000
 DQ8  CAW   CAZ  CAY   112.79  3.000
 DQ8  SAT   CAZ  CAY   112.85  3.000
 DQ8  CAX   CAZ  CAY   105.95  3.000
 DQ8  CAO   CAX  CAN   118.33  3.000
 DQ8  CAO   CAX  CAZ   119.35  3.000
 DQ8  CAN   CAX  CAZ   122.12  3.000
 DQ8  HAN   CAN  CAH   118.67  3.000
 DQ8  HAN   CAN  CAX   120.58  3.000
 DQ8  CAH   CAN  CAX   120.75  3.000
 DQ8  HAH   CAH  CAE   120.14  3.000
 DQ8  HAH   CAH  CAN   119.41  3.000
 DQ8  CAE   CAH  CAN   120.45  3.000
 DQ8  HAE   CAE  CAI   120.33  3.000
 DQ8  HAE   CAE  CAH   120.42  3.000
 DQ8  CAI   CAE  CAH   119.25  3.000
 DQ8  HAI   CAI  CAO   119.48  3.000
 DQ8  HAI   CAI  CAE   120.26  3.000
 DQ8  CAO   CAI  CAE   120.25  3.000
 DQ8  HAO   CAO  CAI   118.86  3.000
 DQ8  HAO   CAO  CAX   120.19  3.000
 DQ8  CAI   CAO  CAX   120.94  3.000
 DQ8  CAS   SAT  CAZ   102.19  3.000
 DQ8  HAS2  CAS  HAS1  108.00  3.000
 DQ8  HAS2  CAS  CAR   110.50  3.000
 DQ8  HAS1  CAS  CAR   109.85  3.000
 DQ8  HAS2  CAS  SAT   109.33  3.000
 DQ8  HAS1  CAS  SAT   110.23  3.000
 DQ8  CAR   CAS  SAT   108.92  3.000
 DQ8  HAR2  CAR  HAR1  106.56  3.000
 DQ8  HAR2  CAR  NAB   108.50  3.000
 DQ8  HAR1  CAR  NAB   113.75  3.000
 DQ8  HAR2  CAR  CAS   109.26  3.000
 DQ8  HAR1  CAR  CAS   109.54  3.000
 DQ8  NAB   CAR  CAS   109.13  3.000
 DQ8  HAB2  NAB  HAB1  105.71  3.000
 DQ8  HAB2  NAB  CAR   109.40  3.000
 DQ8  HAB1  NAB  CAR   109.44  3.000
 DQ8  CAM   CAW  CAL   118.15  3.000
 DQ8  CAM   CAW  CAZ   122.55  3.000
 DQ8  CAL   CAW  CAZ   119.14  3.000
 DQ8  HAL   CAL  CAF   119.23  3.000
 DQ8  HAL   CAL  CAW   119.71  3.000
 DQ8  CAF   CAL  CAW   121.06  3.000
 DQ8  HAF   CAF  CAD   120.14  3.000
 DQ8  HAF   CAF  CAL   119.61  3.000
 DQ8  CAD   CAF  CAL   120.25  3.000
 DQ8  HAD   CAD  CAG   120.43  3.000
 DQ8  HAD   CAD  CAF   120.33  3.000
 DQ8  CAG   CAD  CAF   119.24  3.000
 DQ8  HAG   CAG  CAM   119.39  3.000
 DQ8  HAG   CAG  CAD   120.22  3.000
 DQ8  CAM   CAG  CAD   120.39  3.000
 DQ8  HAM   CAM  CAG   118.53  3.000
 DQ8  HAM   CAM  CAW   120.58  3.000
 DQ8  CAG   CAM  CAW   120.89  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
 DQ8  CONST_01  CAP   CAY  CAQ  CAV     0.00   0.0  0
 DQ8  CONST_02  CAP   CAJ  CAK  CAV     0.00   0.0  0
 DQ8  CONST_03  CAJ   CAK  CAV  CAQ     0.00   0.0  0
 DQ8  CONST_04  CAJ   CAP  CAY  CAQ     0.00   0.0  0
 DQ8  CONST_05  CAY   CAQ  CAV  CAK     0.00   0.0  0
 DQ8  CONST_06  CAY   CAP  CAJ  CAK     0.00   0.0  0
 DQ8  CONST_07  CAE   CAH  CAN  CAX     0.00   0.0  0
 DQ8  CONST_08  CAE   CAI  CAO  CAX     0.00   0.0  0
 DQ8  CONST_09  CAI   CAO  CAX  CAN     0.00   0.0  0
 DQ8  CONST_10  CAI   CAE  CAH  CAN     0.00   0.0  0
 DQ8  CONST_11  CAO   CAX  CAN  CAH     0.00   0.0  0
 DQ8  CONST_12  CAO   CAI  CAE  CAH     0.00   0.0  0
 DQ8  CONST_13  CAD   CAF  CAL  CAW     0.00   0.0  0
 DQ8  CONST_14  CAD   CAG  CAM  CAW     0.00   0.0  0
 DQ8  CONST_15  CAG   CAM  CAW  CAL     0.00   0.0  0
 DQ8  CONST_16  CAG   CAD  CAF  CAL     0.00   0.0  0
 DQ8  CONST_17  CAM   CAW  CAL  CAF     0.00   0.0  0
 DQ8  CONST_18  CAM   CAG  CAD  CAF     0.00   0.0  0
 DQ8  CONST_19  CAY   CAQ  CAV  CAU   180.00   0.0  0
 DQ8  CONST_20  CAJ   CAK  CAV  CAU   180.00   0.0  0
 DQ8  CONST_21  CAZ   CAY  CAQ  CAV   180.00   0.0  0
 DQ8  CONST_22  CAZ   CAY  CAP  CAJ   180.00   0.0  0
 DQ8  CONST_23  CAH   CAN  CAX  CAZ   180.00   0.0  0
 DQ8  CONST_24  CAI   CAO  CAX  CAZ   180.00   0.0  0
 DQ8  CONST_25  CAF   CAL  CAW  CAZ   180.00   0.0  0
 DQ8  CONST_26  CAG   CAM  CAW  CAZ   180.00   0.0  0
 DQ8  CONST_27  HAJ   CAJ  CAK  CAV   180.00   0.0  0
 DQ8  CONST_28  HAK   CAK  CAV  CAQ   180.00   0.0  0
 DQ8  CONST_29  HAP   CAP  CAY  CAQ   180.00   0.0  0
 DQ8  CONST_30  HAQ   CAQ  CAV  CAK   180.00   0.0  0
 DQ8  CONST_31  HAH   CAH  CAN  CAX   180.00   0.0  0
 DQ8  CONST_32  HAI   CAI  CAO  CAX   180.00   0.0  0
 DQ8  CONST_33  HAO   CAO  CAX  CAN   180.00   0.0  0
 DQ8  CONST_34  HAE   CAE  CAH  CAN   180.00   0.0  0
 DQ8  CONST_35  HAN   CAN  CAH  CAE   180.00   0.0  0
 DQ8  CONST_36  HAF   CAF  CAL  CAW   180.00   0.0  0
 DQ8  CONST_37  HAG   CAG  CAM  CAW   180.00   0.0  0
 DQ8  CONST_38  HAM   CAM  CAW  CAL   180.00   0.0  0
 DQ8  CONST_39  HAD   CAD  CAF  CAL   180.00   0.0  0
 DQ8  CONST_40  HAL   CAL  CAF  CAD   180.00   0.0  0
 DQ8  Var_01    CAX   CAZ  CAY  CAQ  -115.20  30.0  2
 DQ8  Var_02    CAN   CAX  CAZ  CAY  -103.67  30.0  2
 DQ8  Var_03    CAL   CAW  CAZ  CAY   172.43  30.0  2
 DQ8  Var_04    CAQ   CAV  CAU  CAA  -178.95  30.0  2
 DQ8  Var_05    HAA1  CAA  CAU  CAV   178.82  30.0  3
 DQ8  Var_06    CAR   CAS  SAT  CAZ  -166.80  30.0  3
 DQ8  Var_07    NAB   CAR  CAS  SAT  -175.97  30.0  3
 DQ8  Var_08    HAB1  NAB  CAR  CAS    72.73  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
 DQ8  plan-1  CAU  0.020
 DQ8  plan-1  CAV  0.020
 DQ8  plan-1  CAQ  0.020
 DQ8  plan-1  CAK  0.020
 DQ8  plan-1  CAJ  0.020
 DQ8  plan-1  CAP  0.020
 DQ8  plan-1  CAY  0.020
 DQ8  plan-1  CAZ  0.020
 DQ8  plan-1  HAQ  0.020
 DQ8  plan-1  HAK  0.020
 DQ8  plan-1  HAJ  0.020
 DQ8  plan-1  HAP  0.020
 DQ8  plan-2  CAZ  0.020
 DQ8  plan-2  CAX  0.020
 DQ8  plan-2  CAN  0.020
 DQ8  plan-2  CAH  0.020
 DQ8  plan-2  CAE  0.020
 DQ8  plan-2  CAI  0.020
 DQ8  plan-2  CAO  0.020
 DQ8  plan-2  HAN  0.020
 DQ8  plan-2  HAO  0.020
 DQ8  plan-2  HAH  0.020
 DQ8  plan-2  HAE  0.020
 DQ8  plan-2  HAI  0.020
 DQ8  plan-3  CAZ  0.020
 DQ8  plan-3  CAW  0.020
 DQ8  plan-3  CAL  0.020
 DQ8  plan-3  CAF  0.020
 DQ8  plan-3  CAD  0.020
 DQ8  plan-3  CAG  0.020
 DQ8  plan-3  CAM  0.020
 DQ8  plan-3  HAL  0.020
 DQ8  plan-3  HAM  0.020
 DQ8  plan-3  HAF  0.020
 DQ8  plan-3  HAD  0.020
 DQ8  plan-3  HAG  0.020
 DQ8  plan-4  CAA  0.020
 DQ8  plan-4  CAU  0.020
 DQ8  plan-4  OAC  0.020
 DQ8  plan-4  CAV  0.020

