# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 20:53:04 2020
#   Inital geometry file: a 138 line input string
#   Ligand name: 2,6-dichloro-4-[6-(piperazin-1-yl)pyridin-3-yl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nc(C)c(N[S](=O)(=O)c2c(Cl)cc(cc2Cl)c3ccc(nc3)N4CCNCC4)c1C
#
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
 PS8  PS8  2,6-dichloro-4-[6-(piperazin-1-yl)pyridin-3-yl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide  ligand  56  32  .  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_PS8
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
 PS8  CAA   C   CH3   0  -0.727  -6.4663   1.2919  -0.8014
 PS8  CAB   C   CH3   0  -0.741  -2.3492   0.8159   2.2062
 PS8  CAC   C   CH3   0  -0.526  -3.2307   3.6830   1.8957
 PS8  OAD   O   OS    0  -0.638  -3.7576  -2.8507  -0.8897
 PS8  OAE   O   OS    0  -0.621  -4.1571  -0.7067  -2.0851
 PS8  CAH   C   CR16  0  -0.094   2.9880  -0.4466   0.8496
 PS8  CAI   C   CR6   0  -0.028   2.2380  -0.0535  -0.2537
 PS8  CAJ   C   CR16  0  -0.262   0.2279  -1.4212   0.2915
 PS8  CAK   C   CR16  0  -0.269  -0.0289   0.4858  -1.1173
 PS8  CAL   C   CR16  0  -0.399   4.2903   0.8789  -1.1146
 PS8  CAM   C   CH2   0  -0.322   8.3037  -0.4272   1.2270
 PS8  CAN   C   CH2   0  -0.315   8.4995   0.7559  -0.8325
 PS8  CAO   C   CH2   0  -0.309   6.9337   0.1898   1.4811
 PS8  CAP   C   CH2   0  -0.310   7.1321   1.3974  -0.6193
 PS8  NAQ   N   N     0  -0.476   4.2801  -0.2259   0.9978
 PS8  NAR   N   N     0  -0.309  -4.9431   2.7198   0.4937
 PS8  NAS   N   NH1   0  -0.578   9.1731   0.3853   0.3966
 PS8  NAT   N   NC1   0  -0.821  -4.4687  -0.8315   0.4005
 PS8  CAU   C   CR5   0   0.291  -5.3029   1.5160   0.0981
 PS8  CAV   C   CR5   0   0.455  -3.4994   1.2638   1.3823
 PS8  CAW   C   CR6   0  -0.024  -1.1190  -1.6887   0.1571
 PS8  CAX   C   CR6   0  -0.025  -1.3756   0.2047  -1.2660
 PS8  CAY   C   CR16  0  -0.186   2.9468   0.6398  -1.2447
 PS8  CBA   C   CR6   0   0.556   4.9640   0.4101   0.0387
 PS8  CBB   C   CR5   0  -0.081  -4.4229   0.5551   0.6317
 PS8  CBC   C   CR6   0  -0.147  -1.9523  -0.9253  -0.6711
 PS8  NBD   N   NT    0  -0.499   6.3001   0.5577   0.2237
 PS8  NBE   N   NR5   0  -0.320  -3.8609   2.5498   1.2626
 PS8  C11   C   CR6   0   0.110   0.8070  -0.3369  -0.3664
 PS8  SBF   S   S     0   1.381  -3.6643  -1.4060  -0.9209
 PS8  HAA1  H   HCH3  0   0.251  -6.1481   1.2079  -1.8406
 PS8  HAA2  H   HCH3  0   0.241  -6.9816   0.3668  -0.5464
 PS8  HAA3  H   HCH3  0   0.244  -7.1759   2.1144  -0.7304
 PS8  HAB1  H   HCH3  0   0.260  -1.3949   1.1054   1.7615
 PS8  HAB2  H   HCH3  0   0.274  -2.3873   1.2394   3.2106
 PS8  HAB3  H   HCH3  0   0.246  -2.3520  -0.2663   2.3127
 PS8  HAC1  H   HCH3  0   0.258  -3.3956   3.6756   2.9728
 PS8  HAC2  H   HCH3  0   0.257  -2.1590   3.6823   1.7046
 PS8  HAC3  H   HCH3  0   0.273  -3.6595   4.5882   1.4778
 PS8  HAH   H   HCR6  0   0.259   2.5087  -0.9514   1.6830
 PS8  HAY   H   HCR6  0   0.267   2.4484   0.9823  -2.1428
 PS8  HAJ   H   HCR6  0   0.289   0.8275  -2.0751   0.9091
 PS8  HAK   H   HCR6  0   0.289   0.3617   1.3814  -1.5796
 PS8  HAL   H   HCR6  0   0.276   4.8007   1.4071  -1.9043
 PS8  HAM1  H   HCH2  0   0.244   8.7913  -0.6155   2.1851
 PS8  HAM2  H   HCH2  0   0.226   8.1699  -1.3984   0.7399
 PS8  HAO1  H   HCH2  0   0.268   6.2993  -0.5134   2.0121
 PS8  HAO2  H   HCH2  0   0.226   7.0376   1.0808   2.1152
 PS8  HAS   H   HNH1  0   0.344   9.4326   1.2251   0.9024
 PS8  HAN1  H   HCH2  0   0.227   8.3777  -0.1413  -1.4472
 PS8  HAN2  H   HCH2  0   0.246   9.1282   1.4471  -1.3962
 PS8  HAP1  H   HCH2  0   0.233   7.2562   2.3832  -0.1515
 PS8  HAP2  H   HCH2  0   0.262   6.6707   1.5592  -1.5893
 PS8  HAT   H   HNC1  0   0.417  -4.4603  -1.4593   1.1966
 PS8  CL1   CL  CL    0  -0.072  -1.7346  -2.9629   1.1488
 PS8  CL2   CL  CL    0  -0.066  -2.2737   1.3818  -2.1488

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
 PS8  CAA  CAU   single    1.488  0.020  1.488
 PS8  CAB  CAV   single    1.484  0.020  1.484
 PS8  CAC  NBE   single    1.443  0.020  1.443
 PS8  OAD  SBF   double    1.448  0.020  1.448
 PS8  OAE  SBF   double    1.445  0.020  1.445
 PS8  CL1  CAW   single    1.728  0.020  1.728
 PS8  CL2  CAX   single    1.724  0.020  1.724
 PS8  CAH  CAI   aromatic  1.391  0.020  1.391
 PS8  CAH  NAQ   aromatic  1.319  0.020  1.319
 PS8  CAI  CAY   aromatic  1.402  0.020  1.402
 PS8  CAI  C11   single    1.463  0.020  1.463
 PS8  CAJ  CAW   aromatic  1.380  0.020  1.380
 PS8  CAJ  C11   aromatic  1.394  0.020  1.394
 PS8  CAK  CAX   aromatic  1.384  0.020  1.384
 PS8  CAK  C11   aromatic  1.393  0.020  1.393
 PS8  CAL  CAY   aromatic  1.371  0.020  1.371
 PS8  CAL  CBA   aromatic  1.416  0.020  1.416
 PS8  CAM  CAO   single    1.524  0.020  1.524
 PS8  CAM  NAS   single    1.451  0.020  1.451
 PS8  CAN  CAP   single    1.525  0.020  1.525
 PS8  CAN  NAS   single    1.450  0.020  1.450
 PS8  CAO  NBD   single    1.455  0.020  1.455
 PS8  CAP  NBD   single    1.452  0.020  1.452
 PS8  NAQ  CBA   aromatic  1.339  0.020  1.339
 PS8  NAR  CAU   aromatic  1.317  0.020  1.317
 PS8  NAR  NBE   aromatic  1.338  0.020  1.338
 PS8  NAT  CBB   single    1.406  0.020  1.406
 PS8  NAT  SBF   single    1.650  0.020  1.650
 PS8  CAU  CBB   aromatic  1.408  0.020  1.408
 PS8  CAV  CBB   aromatic  1.385  0.020  1.385
 PS8  CAV  NBE   aromatic  1.341  0.020  1.341
 PS8  CAW  CBC   aromatic  1.401  0.020  1.401
 PS8  CAX  CBC   aromatic  1.401  0.020  1.401
 PS8  CBA  NBD   single    1.357  0.020  1.357
 PS8  CBC  SBF   single    1.796  0.020  1.796
 PS8  CAA  HAA1  single    0.970  0.020  1.090
 PS8  CAA  HAA2  single    0.970  0.020  1.090
 PS8  CAA  HAA3  single    0.970  0.020  1.090
 PS8  CAB  HAB1  single    0.970  0.020  1.090
 PS8  CAB  HAB2  single    0.970  0.020  1.090
 PS8  CAB  HAB3  single    0.970  0.020  1.090
 PS8  CAC  HAC1  single    0.970  0.020  1.090
 PS8  CAC  HAC2  single    0.970  0.020  1.090
 PS8  CAC  HAC3  single    0.970  0.020  1.090
 PS8  CAH  HAH   single    0.930  0.020  1.080
 PS8  CAY  HAY   single    0.930  0.020  1.080
 PS8  CAJ  HAJ   single    0.930  0.020  1.080
 PS8  CAK  HAK   single    0.930  0.020  1.080
 PS8  CAL  HAL   single    0.930  0.020  1.080
 PS8  CAM  HAM1  single    0.970  0.020  1.090
 PS8  CAM  HAM2  single    0.970  0.020  1.090
 PS8  CAO  HAO1  single    0.970  0.020  1.090
 PS8  CAO  HAO2  single    0.970  0.020  1.090
 PS8  NAS  HAS   single    0.890  0.020  1.040
 PS8  CAN  HAN1  single    0.970  0.020  1.090
 PS8  CAN  HAN2  single    0.970  0.020  1.090
 PS8  CAP  HAP1  single    0.970  0.020  1.090
 PS8  CAP  HAP2  single    0.970  0.020  1.090
 PS8  NAT  HAT   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
 PS8  HAA3  CAA  HAA2  108.55  3.000
 PS8  HAA3  CAA  HAA1  108.10  3.000
 PS8  HAA2  CAA  HAA1  107.21  3.000
 PS8  HAA3  CAA  CAU   110.89  3.000
 PS8  HAA2  CAA  CAU   110.88  3.000
 PS8  HAA1  CAA  CAU   111.08  3.000
 PS8  HAB3  CAB  HAB2  107.22  3.000
 PS8  HAB3  CAB  HAB1  107.81  3.000
 PS8  HAB2  CAB  HAB1  107.62  3.000
 PS8  HAB3  CAB  CAV   110.66  3.000
 PS8  HAB2  CAB  CAV   111.53  3.000
 PS8  HAB1  CAB  CAV   111.79  3.000
 PS8  HAC3  CAC  HAC2  108.78  3.000
 PS8  HAC3  CAC  HAC1  109.05  3.000
 PS8  HAC2  CAC  HAC1  108.81  3.000
 PS8  HAC3  CAC  NBE   108.27  3.000
 PS8  HAC2  CAC  NBE   110.64  3.000
 PS8  HAC1  CAC  NBE   111.24  3.000
 PS8  HAH   CAH  NAQ   115.08  3.000
 PS8  HAH   CAH  CAI   120.15  3.000
 PS8  NAQ   CAH  CAI   124.75  3.000
 PS8  C11   CAI  CAY   122.40  3.000
 PS8  C11   CAI  CAH   122.26  3.000
 PS8  CAY   CAI  CAH   115.34  3.000
 PS8  HAJ   CAJ  C11   120.64  3.000
 PS8  HAJ   CAJ  CAW   118.68  3.000
 PS8  C11   CAJ  CAW   120.68  3.000
 PS8  HAK   CAK  C11   120.21  3.000
 PS8  HAK   CAK  CAX   118.29  3.000
 PS8  C11   CAK  CAX   121.48  3.000
 PS8  HAL   CAL  CBA   122.24  3.000
 PS8  HAL   CAL  CAY   118.67  3.000
 PS8  CBA   CAL  CAY   119.08  3.000
 PS8  HAM2  CAM  HAM1  106.98  3.000
 PS8  HAM2  CAM  NAS   108.38  3.000
 PS8  HAM1  CAM  NAS   109.35  3.000
 PS8  HAM2  CAM  CAO   108.88  3.000
 PS8  HAM1  CAM  CAO   108.98  3.000
 PS8  NAS   CAM  CAO   114.04  3.000
 PS8  HAN2  CAN  HAN1  107.06  3.000
 PS8  HAN2  CAN  NAS   109.40  3.000
 PS8  HAN1  CAN  NAS   108.56  3.000
 PS8  HAN2  CAN  CAP   108.80  3.000
 PS8  HAN1  CAN  CAP   108.87  3.000
 PS8  NAS   CAN  CAP   113.92  3.000
 PS8  HAO2  CAO  HAO1  107.36  3.000
 PS8  HAO2  CAO  NBD   109.56  3.000
 PS8  HAO1  CAO  NBD   109.38  3.000
 PS8  HAO2  CAO  CAM   109.86  3.000
 PS8  HAO1  CAO  CAM   110.16  3.000
 PS8  NBD   CAO  CAM   110.47  3.000
 PS8  HAP2  CAP  HAP1  107.14  3.000
 PS8  HAP2  CAP  NBD   111.17  3.000
 PS8  HAP1  CAP  NBD   109.67  3.000
 PS8  HAP2  CAP  CAN   108.58  3.000
 PS8  HAP1  CAP  CAN   109.62  3.000
 PS8  NBD   CAP  CAN   110.59  3.000
 PS8  CBA   NAQ  CAH   119.96  3.000
 PS8  NBE   NAR  CAU   106.10  3.000
 PS8  HAS   NAS  CAN   109.27  3.000
 PS8  HAS   NAS  CAM   109.37  3.000
 PS8  CAN   NAS  CAM   110.48  3.000
 PS8  HAT   NAT  SBF   114.15  3.000
 PS8  HAT   NAT  CBB   118.76  3.000
 PS8  SBF   NAT  CBB   117.32  3.000
 PS8  CBB   CAU  NAR   109.83  3.000
 PS8  CBB   CAU  CAA   127.96  3.000
 PS8  NAR   CAU  CAA   122.20  3.000
 PS8  NBE   CAV  CBB   105.22  3.000
 PS8  NBE   CAV  CAB   123.22  3.000
 PS8  CBB   CAV  CAB   131.54  3.000
 PS8  CBC   CAW  CAJ   122.18  3.000
 PS8  CBC   CAW  CL1   121.95  3.000
 PS8  CAJ   CAW  CL1   115.77  3.000
 PS8  CBC   CAX  CAK   121.25  3.000
 PS8  CBC   CAX  CL2   123.62  3.000
 PS8  CAK   CAX  CL2   115.05  3.000
 PS8  HAY   CAY  CAL   118.34  3.000
 PS8  HAY   CAY  CAI   120.67  3.000
 PS8  CAL   CAY  CAI   120.98  3.000
 PS8  NBD   CBA  NAQ   117.20  3.000
 PS8  NBD   CBA  CAL   122.94  3.000
 PS8  NAQ   CBA  CAL   119.86  3.000
 PS8  CAV   CBB  CAU   105.84  3.000
 PS8  CAV   CBB  NAT   127.97  3.000
 PS8  CAU   CBB  NAT   126.17  3.000
 PS8  SBF   CBC  CAX   123.31  3.000
 PS8  SBF   CBC  CAW   120.23  3.000
 PS8  CAX   CBC  CAW   116.46  3.000
 PS8  CBA   NBD  CAP   123.23  3.000
 PS8  CBA   NBD  CAO   121.27  3.000
 PS8  CAP   NBD  CAO   113.47  3.000
 PS8  CAV   NBE  NAR   113.02  3.000
 PS8  CAV   NBE  CAC   126.59  3.000
 PS8  NAR   NBE  CAC   120.36  3.000
 PS8  CAK   C11  CAJ   117.68  3.000
 PS8  CAK   C11  CAI   120.94  3.000
 PS8  CAJ   C11  CAI   121.37  3.000
 PS8  CBC   SBF  NAT   105.08  3.000
 PS8  CBC   SBF  OAE   107.92  3.000
 PS8  NAT   SBF  OAE   108.09  3.000
 PS8  CBC   SBF  OAD   109.00  3.000
 PS8  NAT   SBF  OAD   107.38  3.000
 PS8  OAE   SBF  OAD   118.57  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
 PS8  CONST_01  CAL   CAY  CAI  CAH    0.00   0.0  0
 PS8  CONST_04  CAL   CBA  NAQ  CAH    0.00   0.0  0
 PS8  CONST_05  CBA   NAQ  CAH  CAI    0.00   0.0  0
 PS8  CONST_06  CBA   CAL  CAY  CAI    0.00   0.0  0
 PS8  CONST_07  CAW   CAJ  C11  CAI  180.00   0.0  0
 PS8  CONST_08  CAX   CAK  C11  CAI  180.00   0.0  0
 PS8  CONST_09  CAX   CBC  CAW  CAJ    0.00   0.0  0
 PS8  CONST_11  CAX   CAK  C11  CAJ    0.00   0.0  0
 PS8  CONST_12  CAW   CBC  CAX  CAK    0.00   0.0  0
 PS8  CONST_14  CAW   CAJ  C11  CAK    0.00   0.0  0
 PS8  CONST_15  C11   CAI  CAY  CAL  180.00   0.0  0
 PS8  CONST_16  CAY   CAI  CAH  NAQ    0.00   0.0  0
 PS8  CONST_17  C11   CAI  CAH  NAQ  180.00   0.0  0
 PS8  CONST_18  CAY   CAL  CBA  NAQ    0.00   0.0  0
 PS8  CONST_19  CAV   CBB  CAU  NAR    0.00   0.0  0
 PS8  CONST_20  CBB   CAV  NBE  NAR    0.00   0.0  0
 PS8  CONST_21  CAV   NBE  NAR  CAU    0.00   0.0  0
 PS8  CONST_22  NBE   CAV  CBB  CAU    0.00   0.0  0
 PS8  CONST_23  NBE   NAR  CAU  CBB    0.00   0.0  0
 PS8  CONST_24  C11   CAJ  CAW  CBC    0.00   0.0  0
 PS8  CONST_25  C11   CAK  CAX  CBC    0.00   0.0  0
 PS8  CONST_26  NBD   CBA  NAQ  CAH  180.00   0.0  0
 PS8  CONST_27  NBD   CBA  CAL  CAY  180.00   0.0  0
 PS8  CONST_28  NBE   NAR  CAU  CAA  180.00   0.0  0
 PS8  CONST_29  CAV   CBB  CAU  CAA  180.00   0.0  0
 PS8  CONST_30  CAU   CBB  CAV  CAB  180.00   0.0  0
 PS8  CONST_31  NAR   NBE  CAV  CAB  180.00   0.0  0
 PS8  CONST_32  CAU   NAR  NBE  CAC  180.00   0.0  0
 PS8  CONST_33  CBB   CAV  NBE  CAC  180.00   0.0  0
 PS8  CONST_34  C11   CAJ  CAW  CL1  180.00   0.0  0
 PS8  CONST_35  CAX   CBC  CAW  CL1  180.00   0.0  0
 PS8  CONST_36  C11   CAK  CAX  CL2  180.00   0.0  0
 PS8  CONST_37  CAW   CBC  CAX  CL2  180.00   0.0  0
 PS8  CONST_38  SBF   CBC  CAW  CAJ  180.00   0.0  0
 PS8  CONST_39  SBF   CBC  CAX  CAK  180.00   0.0  0
 PS8  CONST_40  NAT   CBB  CAU  NAR  180.00   0.0  0
 PS8  CONST_41  NBE   CAV  CBB  NAT  180.00   0.0  0
 PS8  CONST_42  HAY   CAY  CAI  CAH  180.00   0.0  0
 PS8  CONST_43  HAL   CAL  CAY  CAI  180.00   0.0  0
 PS8  CONST_44  HAJ   CAJ  C11  CAI    0.00   0.0  0
 PS8  CONST_45  HAK   CAK  C11  CAI    0.00   0.0  0
 PS8  CONST_46  HAH   CAH  CAI  CAY  180.00   0.0  0
 PS8  Var_01    CAO   NBD  CBA  CAL  173.45  30.0  2
 PS8  Var_02    CAP   CAN  NAS  CAM   52.31  30.0  1
 PS8  Var_03    CAO   CAM  NAS  CAN  -52.37  30.0  1
 PS8  Var_04    NBD   CAO  CAM  NAS   52.78  30.0  1
 PS8  Var_05    NBD   CAP  CAN  NAS  -52.88  30.0  1
 PS8  Var_06    CAW   CBC  SBF  OAD  -33.43  30.0  3
 PS8  Var_07    CBC   SBF  NAT  CBB   59.36  30.0  3
 PS8  Var_08    HAA1  CAA  CAU  NAR   96.21  30.0  2
 PS8  Var_09    HAC1  CAC  NBE  NAR  109.11  30.0  2
 PS8  Var_10    HAB1  CAB  CAV  CBB  111.21  30.0  2

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
 PS8  plan-1  CAA  0.020
 PS8  plan-1  CAB  0.020
 PS8  plan-1  CAC  0.020
 PS8  plan-1  NAR  0.020
 PS8  plan-1  NAT  0.020
 PS8  plan-1  CAU  0.020
 PS8  plan-1  CAV  0.020
 PS8  plan-1  CBB  0.020
 PS8  plan-1  NBE  0.020
 PS8  plan-2  CAH  0.020
 PS8  plan-2  CAI  0.020
 PS8  plan-2  CAL  0.020
 PS8  plan-2  NAQ  0.020
 PS8  plan-2  CAY  0.020
 PS8  plan-2  CBA  0.020
 PS8  plan-2  NBD  0.020
 PS8  plan-2  C11  0.020
 PS8  plan-2  HAH  0.020
 PS8  plan-2  HAY  0.020
 PS8  plan-2  HAL  0.020
 PS8  plan-3  CAI  0.020
 PS8  plan-3  CAJ  0.020
 PS8  plan-3  CAK  0.020
 PS8  plan-3  CAW  0.020
 PS8  plan-3  CAX  0.020
 PS8  plan-3  CBC  0.020
 PS8  plan-3  C11  0.020
 PS8  plan-3  SBF  0.020
 PS8  plan-3  HAJ  0.020
 PS8  plan-3  HAK  0.020
 PS8  plan-3  CL1  0.020
 PS8  plan-3  CL2  0.020
 PS8  plan-4  NAT  0.020
 PS8  plan-4  CBB  0.020
 PS8  plan-4  SBF  0.020
 PS8  plan-4  HAT  0.020

