# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 21:27:40 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  51  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 PERFECT
;

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  -0.452   0.5289  -2.8166  -2.1837
 J2G  CAD  C  CR16   0  -0.368   2.6713  -1.0283  -1.8213
 J2G  CAE  C  CR6    0   0.456   1.8836  -1.4831  -0.7676
 J2G  CAF  C  CR6    0  -0.305   2.1517  -0.9934   0.5198
 J2G  CAI  C  CR6    0   0.312  -0.7786   0.1028   1.0021
 J2G  CAJ  C  CR16   0  -0.289  -0.1316   1.3005   1.2801
 J2G  CAK  C  CR16   0  -0.292  -0.5702   2.4788   0.6952
 J2G  CAM  C  CR16   0  -0.261   3.6942  -0.1236  -1.5809
 J2G  CAN  C  CR6    0  -0.109   3.9648   0.3647  -0.3075
 J2G  CAO  C  CR16   0  -0.265   3.1733  -0.0831   0.7414
 J2G  CAQ  C  CR6    0   0.270  -1.9086   0.0963   0.1622
 J2G  CAR  C  CR16   0  -0.312  -2.3358   1.2810  -0.4083
 J2G  CAS  C  CR6    0  -0.203  -1.6623   2.4742  -0.1570
 J2G  CAT  C  CT     0   1.051  -2.1663   3.7273  -0.7924
 J2G  CAV  C  C      0   0.408   5.0862   1.3634  -0.0618
 J2G  CBA  C  CH2    0  -0.296  -2.9317  -1.4535  -1.4068
 J2G  CBB  C  CH2    0  -0.446  -3.3455  -2.9126  -1.5182
 J2G  CBC  C  CH2    0  -0.301  -3.6414  -1.3775   0.9171
 J2G  CBD  C  CH2    0  -0.442  -4.0939  -2.8271   0.8655
 J2G  CBE  C  CH2    0  -0.441  -4.4809  -3.2281  -0.5522
 J2G  FAL  F  F      0  -0.316  -2.2828   3.6000  -2.1235
 J2G  FAU  F  F      0  -0.317  -3.3872   4.0607  -0.3420
 J2G  FAX  F  F      0  -0.303  -1.3716   4.7777  -0.5680
 J2G  NAH  N  NC1    0  -0.831  -0.3956  -1.1379   1.5116
 J2G  NAZ  N  NT     0  -0.527  -2.5515  -1.1467  -0.0344
 J2G  OAB  O  O2     0  -0.462   0.8745  -2.3470  -0.8909
 J2G  OAC  O  OS     0  -0.646   1.1785  -2.9858   1.9813
 J2G  OAP  O  OS     0  -0.643   1.5661  -0.7583   3.0460
 J2G  OAW  O  OC    -1  -0.591   5.7592   1.6942  -1.0554
 J2G  OAY  O  O      0  -0.590   5.2289   1.7593   1.1104
 J2G  SAG  S  S      0   1.374   1.1734  -1.5381   1.8842
 J2G  HAB  H  HCH3   0   0.268  -0.3076  -3.4959  -2.0473
 J2G  HAA  H  HCH3   0   0.239   0.2224  -1.9968  -2.8366
 J2G  HAC  H  HCH3   0   0.248   1.3535  -3.3596  -2.6493
 J2G  HAD  H  HCR6   0   0.292   2.4987  -1.3720  -2.8320
 J2G  HAJ  H  HCR6   0   0.283   0.7146   1.3396   1.9497
 J2G  HAK  H  HCR6   0   0.273  -0.0403   3.3935   0.9213
 J2G  HAM  H  HCR6   0   0.262   4.2972   0.2127  -2.4139
 J2G  HAO  H  HCR6   0   0.273   3.3623   0.2885   1.7388
 J2G  HAR  H  HCR6   0   0.274  -3.2028   1.2663  -1.0583
 J2G  HBC  H  HCH2   0   0.238  -3.6413  -3.1218  -2.5483
 J2G  HBD  H  HCH2   0   0.223  -2.4839  -3.5499  -1.2957
 J2G  HBF  H  HCH2   0   0.218  -4.4896  -0.7084   0.7035
 J2G  HBE  H  HCH2   0   0.254  -3.2892  -1.1296   1.9207
 J2G  HBG  H  HCH2   0   0.222  -3.2797  -3.4658   1.2217
 J2G  HBH  H  HCH2   0   0.238  -4.9317  -2.9639   1.5522
 J2G  HBJ  H  HCH2   0   0.216  -5.3771  -2.6766  -0.8558
 J2G  HBI  H  HCH2   0   0.237  -4.7364  -4.2887  -0.5939
 J2G  HAH  H  HNC1   0   0.417  -0.9071  -1.8885   1.0429
 J2G  HBA  H  HCH2   0   0.248  -2.0790  -1.2488  -2.0565
 J2G  HBB  H  HCH2   0   0.210  -3.7635  -0.8207  -1.7530

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  deloc     1.245  0.020  1.245
 J2G  CAV  OAW  deloc     1.245  0.020  1.245
 J2G  CAV  CAN  single    1.522  0.020  1.522
 J2G  CAM  CAN  aromatic  1.390  0.020  1.390
 J2G  CAM  CAD  aromatic  1.387  0.020  1.387
 J2G  CAN  CAO  aromatic  1.388  0.020  1.388
 J2G  CAD  CAE  aromatic  1.392  0.020  1.392
 J2G  CAO  CAF  aromatic  1.386  0.020  1.386
 J2G  CAE  CAF  aromatic  1.403  0.020  1.403
 J2G  CAE  OAB  single    1.334  0.020  1.334
 J2G  CAA  OAB  single    1.418  0.020  1.418
 J2G  CAF  SAG  single    1.765  0.020  1.765
 J2G  OAP  SAG  double    1.453  0.020  1.453
 J2G  SAG  OAC  double    1.451  0.020  1.451
 J2G  SAG  NAH  single    1.662  0.020  1.662
 J2G  CAJ  CAK  aromatic  1.387  0.020  1.387
 J2G  CAJ  CAI  aromatic  1.389  0.020  1.389
 J2G  NAH  CAI  single    1.395  0.020  1.395
 J2G  CAK  CAS  aromatic  1.385  0.020  1.385
 J2G  CAI  CAQ  aromatic  1.408  0.020  1.408
 J2G  CAS  CAT  single    1.493  0.020  1.493
 J2G  CAS  CAR  aromatic  1.393  0.020  1.393
 J2G  FAL  CAT  single    1.342  0.020  1.342
 J2G  CAQ  CAR  aromatic  1.383  0.020  1.383
 J2G  CAQ  NAZ  single    1.413  0.020  1.413
 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    1.465  0.020  1.465
 J2G  CBA  CBB  single    1.521  0.020  1.521
 J2G  CBC  CBD  single    1.520  0.020  1.520
 J2G  CBB  CBE  single    1.524  0.020  1.524
 J2G  CBE  CBD  single    1.523  0.020  1.523
 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    0.890  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
 J2G  HAC  CAA  HAA  109.29  3.000
 J2G  HAC  CAA  HAB  108.92  3.000
 J2G  HAA  CAA  HAB  109.17  3.000
 J2G  HAC  CAA  OAB  111.68  3.000
 J2G  HAA  CAA  OAB  111.40  3.000
 J2G  HAB  CAA  OAB  106.28  3.000
 J2G  HAD  CAD  CAM  119.15  3.000
 J2G  HAD  CAD  CAE  120.89  3.000
 J2G  CAM  CAD  CAE  119.96  3.000
 J2G  OAB  CAE  CAF  117.08  3.000
 J2G  OAB  CAE  CAD  124.73  3.000
 J2G  CAF  CAE  CAD  118.19  3.000
 J2G  SAG  CAF  CAO  119.18  3.000
 J2G  SAG  CAF  CAE  119.71  3.000
 J2G  CAO  CAF  CAE  121.11  3.000
 J2G  NAH  CAI  CAQ  115.73  3.000
 J2G  CAQ  CAI  CAJ  119.80  3.000
 J2G  NAH  CAI  CAJ  124.46  3.000
 J2G  HAJ  CAJ  CAK  118.60  3.000
 J2G  HAJ  CAJ  CAI  121.35  3.000
 J2G  CAK  CAJ  CAI  120.05  3.000
 J2G  HAK  CAK  CAS  121.20  3.000
 J2G  HAK  CAK  CAJ  118.40  3.000
 J2G  CAS  CAK  CAJ  120.40  3.000
 J2G  HAM  CAM  CAN  119.17  3.000
 J2G  HAM  CAM  CAD  118.72  3.000
 J2G  CAN  CAM  CAD  122.11  3.000
 J2G  CAV  CAN  CAO  120.66  3.000
 J2G  CAO  CAN  CAM  117.88  3.000
 J2G  CAV  CAN  CAM  121.46  3.000
 J2G  HAO  CAO  CAN  119.11  3.000
 J2G  HAO  CAO  CAF  120.14  3.000
 J2G  CAN  CAO  CAF  120.75  3.000
 J2G  NAZ  CAQ  CAR  123.76  3.000
 J2G  NAZ  CAQ  CAI  116.88  3.000
 J2G  CAR  CAQ  CAI  119.35  3.000
 J2G  HAR  CAR  CAS  120.44  3.000
 J2G  HAR  CAR  CAQ  118.88  3.000
 J2G  CAS  CAR  CAQ  120.67  3.000
 J2G  CAT  CAS  CAR  118.62  3.000
 J2G  CAR  CAS  CAK  119.67  3.000
 J2G  CAT  CAS  CAK  121.68  3.000
 J2G  FAX  CAT  FAU  106.81  3.000
 J2G  FAX  CAT  FAL  107.02  3.000
 J2G  FAU  CAT  FAL  106.09  3.000
 J2G  FAX  CAT  CAS  112.81  3.000
 J2G  FAU  CAT  CAS  111.87  3.000
 J2G  FAL  CAT  CAS  111.83  3.000
 J2G  OAY  CAV  OAW  127.22  3.000
 J2G  OAW  CAV  CAN  116.36  3.000
 J2G  OAY  CAV  CAN  116.43  3.000
 J2G  HBB  CBA  HBA  107.17  3.000
 J2G  HBB  CBA  NAZ  111.86  3.000
 J2G  HBA  CBA  NAZ  108.51  3.000
 J2G  HBB  CBA  CBB  108.84  3.000
 J2G  HBA  CBA  CBB  110.42  3.000
 J2G  NAZ  CBA  CBB  110.00  3.000
 J2G  HBD  CBB  HBC  107.07  3.000
 J2G  HBD  CBB  CBE  109.71  3.000
 J2G  HBC  CBB  CBE  110.88  3.000
 J2G  HBD  CBB  CBA  109.25  3.000
 J2G  HBC  CBB  CBA  109.06  3.000
 J2G  CBE  CBB  CBA  110.79  3.000
 J2G  HBE  CBC  HBF  106.79  3.000
 J2G  HBE  CBC  NAZ  108.73  3.000
 J2G  HBF  CBC  NAZ  110.56  3.000
 J2G  HBE  CBC  CBD  110.11  3.000
 J2G  HBF  CBC  CBD  110.10  3.000
 J2G  NAZ  CBC  CBD  110.47  3.000
 J2G  HBH  CBD  HBG  107.04  3.000
 J2G  HBH  CBD  CBE  110.94  3.000
 J2G  HBG  CBD  CBE  109.78  3.000
 J2G  HBH  CBD  CBC  109.06  3.000
 J2G  HBG  CBD  CBC  108.91  3.000
 J2G  CBE  CBD  CBC  111.00  3.000
 J2G  HBI  CBE  HBJ  106.68  3.000
 J2G  HBI  CBE  CBD  110.53  3.000
 J2G  HBJ  CBE  CBD  109.47  3.000
 J2G  HBI  CBE  CBB  110.57  3.000
 J2G  HBJ  CBE  CBB  109.26  3.000
 J2G  CBD  CBE  CBB  110.25  3.000
 J2G  HAH  NAH  SAG  113.48  3.000
 J2G  HAH  NAH  CAI  110.38  3.000
 J2G  SAG  NAH  CAI  123.74  3.000
 J2G  CBC  NAZ  CBA  112.61  3.000
 J2G  CBC  NAZ  CAQ  112.74  3.000
 J2G  CBA  NAZ  CAQ  115.79  3.000
 J2G  CAE  OAB  CAA  118.88  3.000
 J2G  OAP  SAG  OAC  118.74  3.000
 J2G  OAC  SAG  NAH  104.99  3.000
 J2G  OAP  SAG  NAH  107.77  3.000
 J2G  NAH  SAG  CAF  106.00  3.000
 J2G  OAC  SAG  CAF  110.95  3.000
 J2G  OAP  SAG  CAF  107.62  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_34  HAH  NAH  CAI  CAJ   180.00   0.0  0
 J2G  Var_01    CBA  NAZ  CAQ  CAI  -135.80  30.0  2
 J2G  Var_02    CBB  CBA  NAZ  CAQ   168.50  30.0  1
 J2G  Var_03    CBD  CBC  NAZ  CAQ  -167.69  30.0  1
 J2G  Var_04    CBD  CBE  CBB  CBA   -54.23  30.0  1
 J2G  Var_05    CBC  CBD  CBE  CBB    53.42  30.0  1
 J2G  Var_06    NAZ  CBA  CBB  CBE    56.84  30.0  1
 J2G  Var_07    NAZ  CBC  CBD  CBE   -55.19  30.0  1
 J2G  Var_08    CAD  CAE  OAB  CAA    -2.28  30.0  2
 J2G  Var_09    OAP  SAG  CAF  CAE  -173.40  30.0  2
 J2G  Var_10    CAI  NAH  SAG  CAF   -45.75  30.0  3
 J2G  Var_11    FAL  CAT  CAS  CAK   127.74  30.0  2
 J2G  Var_12    OAY  CAV  CAN  CAM   178.59  30.0  2
 J2G  Var_13    HAB  CAA  OAB  CAE  -179.85  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

