# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 05:30:06 2020
#   Inital geometry file: a 138 line input string
#   Ligand name: 2,6-dichloro-4-[2-(piperazin-1-yl)pyridin-4-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)c3ccnc(c3)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
 646  646  2,6-dichloro-4-[2-(piperazin-1-yl)pyridin-4-yl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide  ligand  56  32  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_646
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
 646  CAA   C   CH3   0  -0.740  -5.6245   2.2655  -0.7468
 646  CAB   C   CH3   0  -0.750  -1.7032   0.8103   2.2018
 646  CAC   C   CH3   0  -0.523  -1.7819   3.8233   1.7413
 646  OAD   O   OS    0  -0.639  -4.2588  -2.4197  -0.7490
 646  OAE   O   OS    0  -0.616  -3.9403  -0.3201  -2.0177
 646  CAH   C   CR16  0  -0.049   4.2288  -2.8933   0.4668
 646  CAI   C   CR16  0  -0.422   2.8657  -2.8328   0.2519
 646  CAJ   C   CR16  0  -0.245  -0.0425  -2.2421   0.5402
 646  CAK   C   CR16  0  -0.247   0.3432  -0.4285  -0.9655
 646  CAL   C   CR16  0  -0.490   3.1275  -0.4571   0.0869
 646  CAM   C   CH2   0  -0.326   7.7157   1.2015   0.2309
 646  CAN   C   CH2   0  -0.317   6.0104   2.6493  -0.5717
 646  CAO   C   CH2   0  -0.304   6.6799   0.3145   0.9056
 646  CAP   C   CH2   0  -0.307   4.9246   1.7870   0.0666
 646  NAQ   N   N     0  -0.470   5.0307  -1.8402   0.4821
 646  NAR   N   N     0  -0.308  -3.7237   3.2795   0.4298
 646  NAS   N   NH1   0  -0.577   7.2963   2.5847   0.0948
 646  NAT   N   NC1   0  -0.828  -4.1708  -0.2885   0.5617
 646  CAU   C   CR5   0   0.301  -4.4034   2.2014   0.1006
 646  CAV   C   CR5   0   0.452  -2.7025   1.5328   1.3770
 646  CAW   C   CR6   0  -0.010  -1.4041  -2.0990   0.3547
 646  CAX   C   CR6   0  -0.028  -1.0224  -0.2873  -1.1579
 646  CAY   C   CR6   0   0.202   2.3036  -1.5688   0.0655
 646  CAZ   C   CR6   0   0.087   0.8494  -1.4156  -0.1323
 646  CBA   C   CR6   0   0.568   4.5150  -0.6260   0.2733
 646  CBB   C   CR5   0  -0.075  -3.7991   1.0642   0.6757
 646  CBC   C   CR6   0  -0.134  -1.9299  -1.1476  -0.5296
 646  NBD   N   NT    0  -0.507   5.3902   0.4236   0.2373
 646  NBE   N   NR5   0  -0.324  -2.6973   2.8598   1.1803
 646  SBF   S   S     0   1.377  -3.7016  -1.0831  -0.8105
 646  HAA   H   HCH3  0   0.254  -5.4240   1.9087  -1.7567
 646  HAAA  H   HCH3  0   0.243  -6.4218   1.6447  -0.3367
 646  HAAB  H   HCH3  0   0.248  -5.9931   3.2875  -0.8157
 646  HAB   H   HCH3  0   0.274  -1.5319   1.3078   3.1565
 646  HABA  H   HCH3  0   0.260  -2.0555  -0.1971   2.4109
 646  HABB  H   HCH3  0   0.256  -0.7387   0.7323   1.6958
 646  HAC   H   HCH3  0   0.257  -2.1444   4.2060   2.6953
 646  HACA  H   HCH3  0   0.260  -0.8087   3.3644   1.8943
 646  HACB  H   HCH3  0   0.268  -1.6702   4.6492   1.0448
 646  HAH   H   HCR6  0   0.261   4.7045  -3.8540   0.6337
 646  HAI   H   HCR6  0   0.266   2.2730  -3.7363   0.2210
 646  HAJ   H   HCR6  0   0.297   0.3199  -2.9827   1.2397
 646  HAK   H   HCR6  0   0.295   1.0142   0.2370  -1.4906
 646  HAL   H   HCR6  0   0.274   2.6932   0.5281   0.0063
 646  HAM   H   HCH2  0   0.242   8.6454   1.1593   0.8011
 646  HAMA  H   HCH2  0   0.225   7.9298   0.8069  -0.7673
 646  HAN   H   HCH2  0   0.226   6.1467   2.3277  -1.6090
 646  HANA  H   HCH2  0   0.245   5.6651   3.6841  -0.5986
 646  HAO   H   HCH2  0   0.263   7.0061  -0.7215   0.8894
 646  HAOA  H   HCH2  0   0.219   6.5766   0.6123   1.9592
 646  HAP   H   HCH2  0   0.225   4.6192   2.2192   1.0302
 646  HAPA  H   HCH2  0   0.251   4.0567   1.8092  -0.5908
 646  HNAS  H   HNH1  0   0.343   7.2150   2.9996   1.0167
 646  HNAT  H   HNC1  0   0.423  -5.0985  -0.5595   0.8737
 646  CLF   CL  CL    0  -0.066  -2.4050  -3.0848   1.3540
 646  CLG   CL  CL    0  -0.061  -1.4866   1.0419  -2.1493

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
 646  CAA  CAU   single    1.488  0.020  1.488
 646  CAA  HAA   single    0.970  0.020  1.090
 646  CAA  HAAA  single    0.970  0.020  1.090
 646  CAA  HAAB  single    0.970  0.020  1.090
 646  CAV  CAB   single    1.484  0.020  1.484
 646  CAB  HAB   single    0.970  0.020  1.090
 646  CAB  HABA  single    0.970  0.020  1.090
 646  CAB  HABB  single    0.970  0.020  1.090
 646  NBE  CAC   single    1.443  0.020  1.443
 646  CAC  HAC   single    0.970  0.020  1.090
 646  CAC  HACA  single    0.970  0.020  1.090
 646  CAC  HACB  single    0.970  0.020  1.090
 646  OAD  SBF   double    1.449  0.020  1.449
 646  SBF  OAE   double    1.448  0.020  1.448
 646  CLF  CAW   single    1.724  0.020  1.724
 646  CAX  CLG   single    1.722  0.020  1.722
 646  CAI  CAH   aromatic  1.381  0.020  1.381
 646  CAH  NAQ   aromatic  1.324  0.020  1.324
 646  CAH  HAH   single    0.930  0.020  1.080
 646  CAI  CAY   aromatic  1.396  0.020  1.396
 646  CAI  HAI   single    0.930  0.020  1.080
 646  CAW  CAJ   aromatic  1.382  0.020  1.382
 646  CAJ  CAZ   aromatic  1.389  0.020  1.389
 646  CAJ  HAJ   single    0.930  0.020  1.080
 646  CAX  CAK   aromatic  1.386  0.020  1.386
 646  CAZ  CAK   aromatic  1.387  0.020  1.387
 646  CAK  HAK   single    0.930  0.020  1.080
 646  CAY  CAL   aromatic  1.384  0.020  1.384
 646  CAL  CBA   aromatic  1.410  0.020  1.410
 646  CAL  HAL   single    0.930  0.020  1.080
 646  CAO  CAM   single    1.521  0.020  1.521
 646  CAM  NAS   single    1.452  0.020  1.452
 646  CAM  HAM   single    0.970  0.020  1.090
 646  CAM  HAMA  single    0.970  0.020  1.090
 646  CAP  CAN   single    1.526  0.020  1.526
 646  CAN  NAS   single    1.450  0.020  1.450
 646  CAN  HAN   single    0.970  0.020  1.090
 646  CAN  HANA  single    0.970  0.020  1.090
 646  NBD  CAO   single    1.457  0.020  1.457
 646  CAO  HAO   single    0.970  0.020  1.090
 646  CAO  HAOA  single    0.970  0.020  1.090
 646  NBD  CAP   single    1.451  0.020  1.451
 646  CAP  HAP   single    0.970  0.020  1.090
 646  CAP  HAPA  single    0.970  0.020  1.090
 646  NAQ  CBA   aromatic  1.336  0.020  1.336
 646  CAU  NAR   aromatic  1.316  0.020  1.316
 646  NAR  NBE   aromatic  1.339  0.020  1.339
 646  NAS  HNAS  single    0.890  0.020  1.040
 646  NAT  CBB   single    1.407  0.020  1.407
 646  NAT  SBF   single    1.654  0.020  1.654
 646  NAT  HNAT  single    0.890  0.020  1.040
 646  CBB  CAU   aromatic  1.410  0.020  1.410
 646  CBB  CAV   aromatic  1.383  0.020  1.383
 646  CAV  NBE   aromatic  1.341  0.020  1.341
 646  CAW  CBC   aromatic  1.401  0.020  1.401
 646  CBC  CAX   aromatic  1.399  0.020  1.399
 646  CAZ  CAY   single    1.476  0.020  1.476
 646  CBA  NBD   single    1.367  0.020  1.367
 646  SBF  CBC   single    1.795  0.020  1.795

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
 646  HAAB  CAA  HAAA  108.10  3.000
 646  HAAB  CAA  HAA   108.12  3.000
 646  HAAA  CAA  HAA   107.25  3.000
 646  HAAB  CAA  CAU   110.76  3.000
 646  HAAA  CAA  CAU   111.19  3.000
 646  HAA   CAA  CAU   111.27  3.000
 646  HABB  CAB  HABA  108.01  3.000
 646  HABB  CAB  HAB   107.44  3.000
 646  HABA  CAB  HAB   107.78  3.000
 646  HABB  CAB  CAV   111.84  3.000
 646  HABA  CAB  CAV   109.86  3.000
 646  HAB   CAB  CAV   111.74  3.000
 646  HACB  CAC  HACA  108.62  3.000
 646  HACB  CAC  HAC   109.18  3.000
 646  HACA  CAC  HAC   108.84  3.000
 646  HACB  CAC  NBE   108.89  3.000
 646  HACA  CAC  NBE   109.93  3.000
 646  HAC   CAC  NBE   111.33  3.000
 646  HAH   CAH  NAQ   115.92  3.000
 646  HAH   CAH  CAI   119.70  3.000
 646  NAQ   CAH  CAI   124.38  3.000
 646  HAI   CAI  CAY   122.16  3.000
 646  HAI   CAI  CAH   120.59  3.000
 646  CAY   CAI  CAH   117.25  3.000
 646  HAJ   CAJ  CAZ   120.36  3.000
 646  HAJ   CAJ  CAW   119.21  3.000
 646  CAZ   CAJ  CAW   120.40  3.000
 646  HAK   CAK  CAZ   120.21  3.000
 646  HAK   CAK  CAX   118.77  3.000
 646  CAZ   CAK  CAX   121.01  3.000
 646  HAL   CAL  CBA   120.99  3.000
 646  HAL   CAL  CAY   119.50  3.000
 646  CBA   CAL  CAY   119.45  3.000
 646  HAMA  CAM  HAM   107.22  3.000
 646  HAMA  CAM  NAS   108.33  3.000
 646  HAM   CAM  NAS   109.38  3.000
 646  HAMA  CAM  CAO   109.11  3.000
 646  HAM   CAM  CAO   109.01  3.000
 646  NAS   CAM  CAO   113.60  3.000
 646  HANA  CAN  HAN   107.13  3.000
 646  HANA  CAN  NAS   109.52  3.000
 646  HAN   CAN  NAS   108.19  3.000
 646  HANA  CAN  CAP   108.72  3.000
 646  HAN   CAN  CAP   108.60  3.000
 646  NAS   CAN  CAP   114.43  3.000
 646  HAOA  CAO  HAO   107.50  3.000
 646  HAOA  CAO  NBD   109.64  3.000
 646  HAO   CAO  NBD   109.29  3.000
 646  HAOA  CAO  CAM   109.33  3.000
 646  HAO   CAO  CAM   110.18  3.000
 646  NBD   CAO  CAM   110.84  3.000
 646  HAPA  CAP  HAP   107.45  3.000
 646  HAPA  CAP  NBD   110.24  3.000
 646  HAP   CAP  NBD   110.82  3.000
 646  HAPA  CAP  CAN   107.63  3.000
 646  HAP   CAP  CAN   110.00  3.000
 646  NBD   CAP  CAN   110.60  3.000
 646  CBA   NAQ  CAH   119.18  3.000
 646  NBE   NAR  CAU   106.22  3.000
 646  HNAS  NAS  CAN   109.18  3.000
 646  HNAS  NAS  CAM   109.13  3.000
 646  CAN   NAS  CAM   109.98  3.000
 646  HNAT  NAT  SBF   112.69  3.000
 646  HNAT  NAT  CBB   118.22  3.000
 646  SBF   NAT  CBB   117.01  3.000
 646  CBB   CAU  NAR   109.70  3.000
 646  CBB   CAU  CAA   128.22  3.000
 646  NAR   CAU  CAA   122.08  3.000
 646  NBE   CAV  CBB   105.30  3.000
 646  NBE   CAV  CAB   124.10  3.000
 646  CBB   CAV  CAB   130.60  3.000
 646  CBC   CAW  CAJ   121.66  3.000
 646  CBC   CAW  CLF   122.42  3.000
 646  CAJ   CAW  CLF   115.79  3.000
 646  CBC   CAX  CAK   120.92  3.000
 646  CBC   CAX  CLG   123.93  3.000
 646  CAK   CAX  CLG   115.09  3.000
 646  CAZ   CAY  CAL   120.36  3.000
 646  CAZ   CAY  CAI   120.58  3.000
 646  CAL   CAY  CAI   119.05  3.000
 646  CAY   CAZ  CAK   120.93  3.000
 646  CAY   CAZ  CAJ   120.39  3.000
 646  CAK   CAZ  CAJ   118.67  3.000
 646  NBD   CBA  NAQ   117.06  3.000
 646  NBD   CBA  CAL   122.31  3.000
 646  NAQ   CBA  CAL   120.63  3.000
 646  CAV   CBB  CAU   105.85  3.000
 646  CAV   CBB  NAT   125.17  3.000
 646  CAU   CBB  NAT   128.96  3.000
 646  SBF   CBC  CAX   123.21  3.000
 646  SBF   CBC  CAW   119.57  3.000
 646  CAX   CBC  CAW   117.22  3.000
 646  CBA   NBD  CAP   121.28  3.000
 646  CBA   NBD  CAO   119.82  3.000
 646  CAP   NBD  CAO   114.11  3.000
 646  CAV   NBE  NAR   112.91  3.000
 646  CAV   NBE  CAC   127.31  3.000
 646  NAR   NBE  CAC   119.67  3.000
 646  CBC   SBF  NAT    99.64  3.000
 646  CBC   SBF  OAE   108.19  3.000
 646  NAT   SBF  OAE   113.07  3.000
 646  CBC   SBF  OAD   109.86  3.000
 646  NAT   SBF  OAD   107.39  3.000
 646  OAE   SBF  OAD   117.26  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
 646  CONST_01  CAL  CAY  CAI  CAH     0.00   0.0  0
 646  CONST_02  CAZ  CAY  CAI  CAH   180.00   0.0  0
 646  CONST_03  CAL  CBA  NAQ  CAH     0.00   0.0  0
 646  CONST_04  CBA  NAQ  CAH  CAI     0.00   0.0  0
 646  CONST_05  CBA  CAL  CAY  CAI     0.00   0.0  0
 646  CONST_08  CAX  CBC  CAW  CAJ     0.00   0.0  0
 646  CONST_09  CAX  CAK  CAZ  CAJ     0.00   0.0  0
 646  CONST_11  CAW  CBC  CAX  CAK     0.00   0.0  0
 646  CONST_12  CAW  CAJ  CAZ  CAK     0.00   0.0  0
 646  CONST_14  CAY  CAI  CAH  NAQ     0.00   0.0  0
 646  CONST_15  CAY  CAL  CBA  NAQ     0.00   0.0  0
 646  CONST_16  CAV  CBB  CAU  NAR     0.00   0.0  0
 646  CONST_17  CBB  CAV  NBE  NAR     0.00   0.0  0
 646  CONST_18  CAV  NBE  NAR  CAU     0.00   0.0  0
 646  CONST_19  NBE  CAV  CBB  CAU     0.00   0.0  0
 646  CONST_20  CAY  CAZ  CAJ  CAW   180.00   0.0  0
 646  CONST_21  CAY  CAZ  CAK  CAX   180.00   0.0  0
 646  CONST_22  CBC  CAW  CAJ  CAZ     0.00   0.0  0
 646  CONST_23  CBC  CAX  CAK  CAZ     0.00   0.0  0
 646  CONST_24  CBA  CAL  CAY  CAZ   180.00   0.0  0
 646  CONST_25  NBE  NAR  CAU  CBB     0.00   0.0  0
 646  CONST_26  NBD  CBA  NAQ  CAH   180.00   0.0  0
 646  CONST_27  NBD  CBA  CAL  CAY   180.00   0.0  0
 646  CONST_28  NBE  NAR  CAU  CAA   180.00   0.0  0
 646  CONST_29  CAV  CBB  CAU  CAA   180.00   0.0  0
 646  CONST_30  CAU  CBB  CAV  CAB   180.00   0.0  0
 646  CONST_31  NAR  NBE  CAV  CAB   180.00   0.0  0
 646  CONST_32  CAU  NAR  NBE  CAC   180.00   0.0  0
 646  CONST_33  CBB  CAV  NBE  CAC   180.00   0.0  0
 646  CONST_34  CAZ  CAJ  CAW  CLF   180.00   0.0  0
 646  CONST_35  CAX  CBC  CAW  CLF   180.00   0.0  0
 646  CONST_36  CAZ  CAK  CAX  CLG   180.00   0.0  0
 646  CONST_37  CAW  CBC  CAX  CLG   180.00   0.0  0
 646  CONST_38  SBF  CBC  CAW  CAJ   180.00   0.0  0
 646  CONST_39  SBF  CBC  CAX  CAK   180.00   0.0  0
 646  CONST_40  NAT  CBB  CAU  NAR   180.00   0.0  0
 646  CONST_41  NBE  CAV  CBB  NAT   180.00   0.0  0
 646  CONST_42  HAL  CAL  CAY  CAI   180.00   0.0  0
 646  CONST_43  HAK  CAK  CAZ  CAJ   180.00   0.0  0
 646  CONST_44  HAJ  CAJ  CAZ  CAK   180.00   0.0  0
 646  CONST_45  HAI  CAI  CAY  CAL   180.00   0.0  0
 646  CONST_46  HAH  CAH  CAI  CAY   180.00   0.0  0
 646  Var_01    CAO  NBD  CBA  CAL   157.01  30.0  2
 646  Var_02    CAP  CAN  NAS  CAM    53.15  30.0  1
 646  Var_03    CAO  CAM  NAS  CAN   -53.62  30.0  1
 646  Var_04    NBD  CAO  CAM  NAS    53.24  30.0  1
 646  Var_05    NBD  CAP  CAN  NAS   -51.89  30.0  1
 646  Var_06    CAW  CBC  SBF  OAD   -34.24  30.0  2
 646  Var_07    CBC  SBF  NAT  CBB    69.00  30.0  3
 646  Var_08    HAA  CAA  CAU  NAR   105.60  30.0  2
 646  Var_09    HAC  CAC  NBE  NAR    86.14  30.0  2
 646  Var_10    HAB  CAB  CAV  CBB  -133.11  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
 646  plan-1  CAA   0.020
 646  plan-1  CAB   0.020
 646  plan-1  CAC   0.020
 646  plan-1  NAR   0.020
 646  plan-1  NAT   0.020
 646  plan-1  CAU   0.020
 646  plan-1  CAV   0.020
 646  plan-1  CBB   0.020
 646  plan-1  NBE   0.020
 646  plan-2  CAH   0.020
 646  plan-2  CAI   0.020
 646  plan-2  CAL   0.020
 646  plan-2  NAQ   0.020
 646  plan-2  CAY   0.020
 646  plan-2  CAZ   0.020
 646  plan-2  CBA   0.020
 646  plan-2  NBD   0.020
 646  plan-2  HAH   0.020
 646  plan-2  HAI   0.020
 646  plan-2  HAL   0.020
 646  plan-3  CAJ   0.020
 646  plan-3  CAK   0.020
 646  plan-3  CAW   0.020
 646  plan-3  CAX   0.020
 646  plan-3  CAY   0.020
 646  plan-3  CAZ   0.020
 646  plan-3  CBC   0.020
 646  plan-3  SBF   0.020
 646  plan-3  HAJ   0.020
 646  plan-3  HAK   0.020
 646  plan-3  CLF   0.020
 646  plan-3  CLG   0.020
 646  plan-4  NAT   0.020
 646  plan-4  CBB   0.020
 646  plan-4  SBF   0.020
 646  plan-4  HNAT  0.020

