# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 11:32:38 2020
#   Inital geometry file: a 130 line input string
#   Ligand name: 4-methoxy-3-{[2-(piperidin-1-yl)-4-(trifluoromethyl)phenyl]sulfamoyl}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1[S](=O)(=O)Nc2ccc(cc2N3CCCCC3)C(F)(F)F)C(O)=O
#
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
 J2G  J2G  '4-methoxy-3-{[2-(piperidin-1-yl)-4-(trifluoromethyl)phenyl]sulfamoyl}benzoic acid'  ligand  52  31  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_J2G
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
 J2G  CAA  C  CH3   0  -0.444   1.7173  -3.0626  -2.5430
 J2G  CAD  C  CR16  0  -0.371   3.6750  -1.2505  -1.6295
 J2G  CAE  C  CR6   0   0.485   2.5455  -1.5828  -0.8829
 J2G  CAF  C  CR6   0  -0.306   2.3701  -0.9712   0.3710
 J2G  CAI  C  CR6   0   0.374  -0.9203   0.2460   0.2710
 J2G  CAJ  C  CR16  0  -0.295  -0.2276   1.4433   0.3719
 J2G  CAK  C  CR16  0  -0.304  -0.8678   2.6452   0.1055
 J2G  CAM  C  CR16  0  -0.225   4.5980  -0.3495  -1.1312
 J2G  CAN  C  CR6   0  -0.101   4.4243   0.2496   0.1145
 J2G  CAO  C  CR16  0  -0.236   3.2963  -0.0722   0.8615
 J2G  CAQ  C  CR6   0   0.281  -2.2831   0.2466  -0.0917
 J2G  CAR  C  CR16  0  -0.330  -2.9008   1.4534  -0.3679
 J2G  CAS  C  CR6   0  -0.198  -2.1988   2.6535  -0.2747
 J2G  CAT  C  CT    0   1.051  -2.9176   3.9228  -0.5918
 J2G  CAV  C  C     0   0.541   5.3898   1.2150   0.6838
 J2G  CBA  C  CH2   0  -0.303  -3.9595  -1.1334  -1.1881
 J2G  CBB  C  CH2   0  -0.435  -4.3439  -2.5959  -1.3514
 J2G  CBC  C  CH2   0  -0.313  -3.3894  -1.4875   1.1415
 J2G  CBD  C  CH2   0  -0.439  -3.7707  -2.9559   1.0579
 J2G  CBE  C  CH2   0  -0.444  -4.8182  -3.1805  -0.0258
 J2G  FAL  F  F     0  -0.317  -3.3595   3.9410  -1.8597
 J2G  FAU  F  F     0  -0.316  -4.0016   4.0913   0.1823
 J2G  FAX  F  F     0  -0.303  -2.1528   5.0062  -0.4304
 J2G  NAH  N  NC1   0  -0.877  -0.3435  -1.0046   0.4537
 J2G  NAZ  N  NT    0  -0.517  -2.9314  -1.0016  -0.1643
 J2G  OAB  O  O2    0  -0.448   1.6070  -2.4313  -1.2731
 J2G  OAC  O  OS    0  -0.638   0.9122  -2.8217   1.5434
 J2G  OAP  O  OS    0  -0.632   0.9930  -0.5113   2.5241
 J2G  OAW  O  OH1   0  -0.594   6.4382   1.4183  -0.0999
 J2G  OAY  O  O     0  -0.438   5.2412   1.7602   1.7516
 J2G  SAG  S  S     0   1.387   0.9674  -1.3848   1.3650
 J2G  HAB  H  HCH3  0   0.273   0.8430  -3.6995  -2.6367
 J2G  HAA  H  HCH3  0   0.246   1.7179  -2.3319  -3.3533
 J2G  HAC  H  HCH3  0   0.246   2.6172  -3.6763  -2.6044
 J2G  HAD  H  HCR6  0   0.306   3.8491  -1.6907  -2.6007
 J2G  HAJ  H  HCR6  0   0.276   0.8223   1.4655   0.6262
 J2G  HAK  H  HCR6  0   0.273  -0.2981   3.5601   0.1866
 J2G  HAM  H  HCR6  0   0.287   5.4611  -0.1178  -1.7394
 J2G  HAO  H  HCR6  0   0.298   3.1438   0.3839   1.8304
 J2G  HAR  H  HCR6  0   0.278  -3.9470   1.4533  -0.6477
 J2G  HBB  H  HCH2  0   0.208  -4.8613  -0.5548  -0.9346
 J2G  HBC  H  HCH2  0   0.237  -5.1256  -2.6756  -2.1096
 J2G  HBD  H  HCH2  0   0.221  -3.4795  -3.1560  -1.7195
 J2G  HBF  H  HCH2  0   0.223  -4.2507  -0.8947   1.4864
 J2G  HBE  H  HCH2  0   0.253  -2.5946  -1.3441   1.8755
 J2G  HBG  H  HCH2  0   0.219  -2.8760  -3.5470   0.8400
 J2G  HBH  H  HCH2  0   0.239  -4.1407  -3.2836   2.0314
 J2G  HBJ  H  HCH2  0   0.215  -5.7530  -2.6923   0.2692
 J2G  HBI  H  HCH2  0   0.237  -5.0398  -4.2442  -0.1316
 J2G  HAH  H  HNC1  0   0.425  -0.8718  -1.7834   0.0694
 J2G  H1   H  HOH1  0   0.490   7.0446   2.0498   0.3144
 J2G  HBA  H  HCH2  0   0.252  -3.5706  -0.7350  -2.1266

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
 J2G  OAY  CAV  double    1.208  0.020  1.208
 J2G  CAV  OAW  single    1.325  0.020  1.325
 J2G  CAV  CAN  single    1.479  0.020  1.479
 J2G  CAM  CAN  aromatic  1.393  0.020  1.393
 J2G  CAM  CAD  aromatic  1.383  0.020  1.383
 J2G  CAN  CAO  aromatic  1.391  0.020  1.391
 J2G  CAD  CAE  aromatic  1.394  0.020  1.394
 J2G  CAO  CAF  aromatic  1.381  0.020  1.381
 J2G  CAE  CAF  aromatic  1.406  0.020  1.406
 J2G  CAE  OAB  single    1.324  0.020  1.324
 J2G  CAA  OAB  single    1.422  0.020  1.422
 J2G  CAF  SAG  single    1.768  0.020  1.768
 J2G  OAP  SAG  double    1.452  0.020  1.452
 J2G  SAG  OAC  double    1.449  0.020  1.449
 J2G  SAG  NAH  single    1.641  0.020  1.641
 J2G  CAJ  CAK  aromatic  1.388  0.020  1.388
 J2G  CAJ  CAI  aromatic  1.387  0.020  1.387
 J2G  NAH  CAI  single    1.389  0.020  1.389
 J2G  CAK  CAS  aromatic  1.384  0.020  1.384
 J2G  CAI  CAQ  aromatic  1.410  0.020  1.410
 J2G  CAS  CAT  single    1.493  0.020  1.493
 J2G  CAS  CAR  aromatic  1.393  0.020  1.393
 J2G  FAL  CAT  single    1.343  0.020  1.343
 J2G  CAQ  CAR  aromatic  1.384  0.020  1.384
 J2G  CAQ  NAZ  single    1.408  0.020  1.408
 J2G  FAU  CAT  single    1.343  0.020  1.343
 J2G  CAT  FAX  single    1.336  0.020  1.336
 J2G  NAZ  CBA  single    1.457  0.020  1.457
 J2G  NAZ  CBC  single    1.467  0.020  1.467
 J2G  CBA  CBB  single    1.521  0.020  1.521
 J2G  CBC  CBD  single    1.519  0.020  1.519
 J2G  CBB  CBE  single    1.524  0.020  1.524
 J2G  CBE  CBD  single    1.524  0.020  1.524
 J2G  CAA  HAB  single    0.970  0.020  1.090
 J2G  CAA  HAA  single    0.970  0.020  1.090
 J2G  CAA  HAC  single    0.970  0.020  1.090
 J2G  CAD  HAD  single    0.930  0.020  1.080
 J2G  CAJ  HAJ  single    0.930  0.020  1.080
 J2G  CAK  HAK  single    0.930  0.020  1.080
 J2G  CAM  HAM  single    0.930  0.020  1.080
 J2G  CAO  HAO  single    0.930  0.020  1.080
 J2G  CAR  HAR  single    0.930  0.020  1.080
 J2G  CBA  HBA  single    0.970  0.020  1.090
 J2G  CBA  HBB  single    0.970  0.020  1.090
 J2G  CBB  HBC  single    0.970  0.020  1.090
 J2G  CBB  HBD  single    0.970  0.020  1.090
 J2G  CBC  HBF  single    0.970  0.020  1.090
 J2G  CBC  HBE  single    0.970  0.020  1.090
 J2G  CBD  HBG  single    0.970  0.020  1.090
 J2G  CBD  HBH  single    0.970  0.020  1.090
 J2G  CBE  HBJ  single    0.970  0.020  1.090
 J2G  CBE  HBI  single    0.970  0.020  1.090
 J2G  NAH  HAH  single    0.860  0.020  1.020
 J2G  OAW  H1   single    0.850  0.020  0.980

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
 J2G  HAC  CAA  HAA  109.55  3.000
 J2G  HAC  CAA  HAB  109.23  3.000
 J2G  HAA  CAA  HAB  109.23  3.000
 J2G  HAC  CAA  OAB  111.33  3.000
 J2G  HAA  CAA  OAB  111.46  3.000
 J2G  HAB  CAA  OAB  105.96  3.000
 J2G  HAD  CAD  CAM  118.81  3.000
 J2G  HAD  CAD  CAE  120.99  3.000
 J2G  CAM  CAD  CAE  120.21  3.000
 J2G  OAB  CAE  CAF  116.95  3.000
 J2G  OAB  CAE  CAD  124.69  3.000
 J2G  CAF  CAE  CAD  118.36  3.000
 J2G  SAG  CAF  CAO  118.99  3.000
 J2G  SAG  CAF  CAE  119.90  3.000
 J2G  CAO  CAF  CAE  121.09  3.000
 J2G  NAH  CAI  CAQ  115.82  3.000
 J2G  CAQ  CAI  CAJ  120.06  3.000
 J2G  NAH  CAI  CAJ  124.07  3.000
 J2G  HAJ  CAJ  CAK  118.40  3.000
 J2G  HAJ  CAJ  CAI  121.34  3.000
 J2G  CAK  CAJ  CAI  120.22  3.000
 J2G  HAK  CAK  CAS  121.49  3.000
 J2G  HAK  CAK  CAJ  118.40  3.000
 J2G  CAS  CAK  CAJ  120.10  3.000
 J2G  HAM  CAM  CAN  120.69  3.000
 J2G  HAM  CAM  CAD  118.03  3.000
 J2G  CAN  CAM  CAD  121.28  3.000
 J2G  CAV  CAN  CAO  118.27  3.000
 J2G  CAO  CAN  CAM  118.81  3.000
 J2G  CAV  CAN  CAM  122.92  3.000
 J2G  HAO  CAO  CAN  119.86  3.000
 J2G  HAO  CAO  CAF  119.88  3.000
 J2G  CAN  CAO  CAF  120.26  3.000
 J2G  NAZ  CAQ  CAR  123.86  3.000
 J2G  NAZ  CAQ  CAI  117.24  3.000
 J2G  CAR  CAQ  CAI  118.90  3.000
 J2G  HAR  CAR  CAS  120.27  3.000
 J2G  HAR  CAR  CAQ  118.87  3.000
 J2G  CAS  CAR  CAQ  120.86  3.000
 J2G  CAT  CAS  CAR  118.39  3.000
 J2G  CAR  CAS  CAK  119.84  3.000
 J2G  CAT  CAS  CAK  121.77  3.000
 J2G  FAX  CAT  FAU  106.90  3.000
 J2G  FAX  CAT  FAL  106.95  3.000
 J2G  FAU  CAT  FAL  106.08  3.000
 J2G  FAX  CAT  CAS  112.84  3.000
 J2G  FAU  CAT  CAS  111.91  3.000
 J2G  FAL  CAT  CAS  111.75  3.000
 J2G  OAY  CAV  OAW  123.44  3.000
 J2G  OAW  CAV  CAN  112.89  3.000
 J2G  OAY  CAV  CAN  123.67  3.000
 J2G  HBB  CBA  HBA  107.34  3.000
 J2G  HBB  CBA  NAZ  111.63  3.000
 J2G  HBA  CBA  NAZ  108.65  3.000
 J2G  HBB  CBA  CBB  108.84  3.000
 J2G  HBA  CBA  CBB  110.42  3.000
 J2G  NAZ  CBA  CBB  109.93  3.000
 J2G  HBD  CBB  HBC  107.14  3.000
 J2G  HBD  CBB  CBE  110.01  3.000
 J2G  HBC  CBB  CBE  110.68  3.000
 J2G  HBD  CBB  CBA  109.19  3.000
 J2G  HBC  CBB  CBA  109.01  3.000
 J2G  CBE  CBB  CBA  110.74  3.000
 J2G  HBE  CBC  HBF  106.75  3.000
 J2G  HBE  CBC  NAZ  109.14  3.000
 J2G  HBF  CBC  NAZ  110.17  3.000
 J2G  HBE  CBC  CBD  110.29  3.000
 J2G  HBF  CBC  CBD  109.95  3.000
 J2G  NAZ  CBC  CBD  110.46  3.000
 J2G  HBH  CBD  HBG  107.00  3.000
 J2G  HBH  CBD  CBE  110.91  3.000
 J2G  HBG  CBD  CBE  109.93  3.000
 J2G  HBH  CBD  CBC  109.03  3.000
 J2G  HBG  CBD  CBC  109.13  3.000
 J2G  CBE  CBD  CBC  110.74  3.000
 J2G  HBI  CBE  HBJ  106.69  3.000
 J2G  HBI  CBE  CBD  110.61  3.000
 J2G  HBJ  CBE  CBD  109.24  3.000
 J2G  HBI  CBE  CBB  110.64  3.000
 J2G  HBJ  CBE  CBB  109.20  3.000
 J2G  CBD  CBE  CBB  110.37  3.000
 J2G  HAH  NAH  SAG  116.59  3.000
 J2G  HAH  NAH  CAI  115.10  3.000
 J2G  SAG  NAH  CAI  127.82  3.000
 J2G  CBC  NAZ  CBA  112.04  3.000
 J2G  CBC  NAZ  CAQ  113.05  3.000
 J2G  CBA  NAZ  CAQ  116.19  3.000
 J2G  CAE  OAB  CAA  119.51  3.000
 J2G  H1   OAW  CAV  110.02  3.000
 J2G  OAP  SAG  OAC  119.94  3.000
 J2G  OAC  SAG  NAH  105.53  3.000
 J2G  OAP  SAG  NAH  108.55  3.000
 J2G  NAH  SAG  CAF  105.51  3.000
 J2G  OAC  SAG  CAF  109.35  3.000
 J2G  OAP  SAG  CAF  107.10  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
 J2G  CONST_01  CAO  CAN  CAM  CAD     0.00   0.0  0
 J2G  CONST_02  CAO  CAF  CAE  CAD     0.00   0.0  0
 J2G  CONST_03  CAN  CAM  CAD  CAE     0.00   0.0  0
 J2G  CONST_04  CAN  CAO  CAF  CAE     0.00   0.0  0
 J2G  CONST_05  CAM  CAN  CAO  CAF     0.00   0.0  0
 J2G  CONST_06  CAM  CAD  CAE  CAF     0.00   0.0  0
 J2G  CONST_07  CAS  CAK  CAJ  CAI     0.00   0.0  0
 J2G  CONST_08  CAS  CAR  CAQ  CAI     0.00   0.0  0
 J2G  CONST_09  CAR  CAS  CAK  CAJ     0.00   0.0  0
 J2G  CONST_10  CAR  CAQ  CAI  CAJ     0.00   0.0  0
 J2G  CONST_11  CAQ  CAI  CAJ  CAK     0.00   0.0  0
 J2G  CONST_12  CAQ  CAR  CAS  CAK     0.00   0.0  0
 J2G  CONST_13  NAZ  CAQ  CAI  CAJ   180.00   0.0  0
 J2G  CONST_14  NAZ  CAQ  CAR  CAS   180.00   0.0  0
 J2G  CONST_15  CAV  CAN  CAM  CAD   180.00   0.0  0
 J2G  CONST_16  SAG  CAF  CAE  CAD   180.00   0.0  0
 J2G  CONST_17  CAV  CAN  CAO  CAF   180.00   0.0  0
 J2G  CONST_18  CAT  CAS  CAK  CAJ   180.00   0.0  0
 J2G  CONST_19  NAH  CAI  CAJ  CAK   180.00   0.0  0
 J2G  CONST_20  OAB  CAE  CAD  CAM   180.00   0.0  0
 J2G  CONST_21  SAG  CAF  CAO  CAN   180.00   0.0  0
 J2G  CONST_22  OAB  CAE  CAF  CAO   180.00   0.0  0
 J2G  CONST_23  CAT  CAS  CAR  CAQ   180.00   0.0  0
 J2G  CONST_24  NAH  CAI  CAQ  CAR   180.00   0.0  0
 J2G  CONST_25  NAZ  CAQ  CAI  NAH     0.00   0.0  0
 J2G  CONST_26  HAM  CAM  CAD  CAE   180.00   0.0  0
 J2G  CONST_27  HAO  CAO  CAF  CAE   180.00   0.0  0
 J2G  CONST_28  HAD  CAD  CAE  CAF   180.00   0.0  0
 J2G  CONST_29  HAK  CAK  CAJ  CAI   180.00   0.0  0
 J2G  CONST_30  HAR  CAR  CAQ  CAI   180.00   0.0  0
 J2G  CONST_31  HAJ  CAJ  CAI  CAQ   180.00   0.0  0
 J2G  CONST_35  H1   OAW  CAV  CAN   180.00   0.0  0
 J2G  Var_01    CBA  NAZ  CAQ  CAI  -145.90  30.0  2
 J2G  Var_02    CBB  CBA  NAZ  CAQ   167.51  30.0  1
 J2G  Var_03    CBD  CBC  NAZ  CAQ  -166.42  30.0  1
 J2G  Var_04    CBD  CBE  CBB  CBA   -54.02  30.0  1
 J2G  Var_05    CBC  CBD  CBE  CBB    53.29  30.0  1
 J2G  Var_06    NAZ  CBA  CBB  CBE    57.11  30.0  1
 J2G  Var_07    NAZ  CBC  CBD  CBE   -55.72  30.0  1
 J2G  Var_08    CAD  CAE  OAB  CAA    -0.50  30.0  1
 J2G  Var_09    OAP  SAG  CAF  CAE  -174.69  30.0  2
 J2G  Var_10    CAI  NAH  SAG  CAF   -81.01  30.0  3
 J2G  Var_11    FAL  CAT  CAS  CAK   118.83  30.0  2
 J2G  Var_12    OAY  CAV  CAN  CAM   178.65  30.0  2
 J2G  Var_13    HAB  CAA  OAB  CAE  -179.86  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
 J2G  plan-1  CAI  0.020
 J2G  plan-1  CAJ  0.020
 J2G  plan-1  CAK  0.020
 J2G  plan-1  CAQ  0.020
 J2G  plan-1  CAR  0.020
 J2G  plan-1  CAS  0.020
 J2G  plan-1  CAT  0.020
 J2G  plan-1  NAH  0.020
 J2G  plan-1  NAZ  0.020
 J2G  plan-1  HAJ  0.020
 J2G  plan-1  HAK  0.020
 J2G  plan-1  HAR  0.020
 J2G  plan-2  CAD  0.020
 J2G  plan-2  CAE  0.020
 J2G  plan-2  CAF  0.020
 J2G  plan-2  CAM  0.020
 J2G  plan-2  CAN  0.020
 J2G  plan-2  CAO  0.020
 J2G  plan-2  CAV  0.020
 J2G  plan-2  OAB  0.020
 J2G  plan-2  SAG  0.020
 J2G  plan-2  HAD  0.020
 J2G  plan-2  HAM  0.020
 J2G  plan-2  HAO  0.020
 J2G  plan-3  CAI  0.020
 J2G  plan-3  NAH  0.020
 J2G  plan-3  SAG  0.020
 J2G  plan-3  HAH  0.020
 J2G  plan-4  CAN  0.020
 J2G  plan-4  CAV  0.020
 J2G  plan-4  OAW  0.020
 J2G  plan-4  OAY  0.020
 J2G  plan-4  H1   0.020

