# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 15:21:05 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: 2-{[3-(trifluoromethyl)phenyl]amino}pyridine-3-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1cccnc1Nc2cccc(c2)C(F)(F)F
#
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
 U98  U98  2-{[3-(trifluoromethyl)phenyl]amino}pyridine-3-sulfonamide  ligand  31  21  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U98
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
 U98  NAA   N  NC2   0  -0.880   2.8253  -1.6366   1.6009
 U98  FAB   F  F     0  -0.315  -4.3815  -1.8159   0.7380
 U98  OAC   O  OS    0  -0.633   4.4630  -1.8301  -0.4019
 U98  SAD   S  S     0   1.361   3.1045  -1.4878  -0.0145
 U98  OAE   O  OS    0  -0.669   2.0071  -2.2003  -0.6664
 U98  FAF   F  F     0  -0.304  -5.4259  -0.2833  -0.3507
 U98  CAH   C  CR6   0  -0.177  -3.1592   0.1053   0.1647
 U98  CAI   C  CR16  0  -0.392  -1.8351  -0.2462  -0.0523
 U98  CAJ   C  CR6   0   0.411  -0.8023   0.6141   0.3200
 U98  CAL   C  CR6   0   0.581   1.6270   0.8809  -0.1211
 U98  CAM   C  CR6   0  -0.374   2.8911   0.2487  -0.2398
 U98  CAN   C  CR16  0  -0.115   4.0038   1.0180  -0.5287
 U98  FAO   F  F     0  -0.309  -3.9669  -1.5105  -1.3477
 U98  CAP   C  CR16  0  -0.302  -3.4793   1.3223   0.7506
 U98  CAQ   C  CR16  0  -0.238  -2.4490   2.1729   1.1227
 U98  CAR   C  CR16  0  -0.286  -1.1215   1.8337   0.9205
 U98  NAS   N  N     0  -0.458   1.5207   2.1956  -0.2553
 U98  CAT   C  CR16  0  -0.026   2.5991   2.9196  -0.5144
 U98  CAU   C  CR16  0  -0.356   3.8665   2.3887  -0.6741
 U98  HNAA  H  HNC2  0   0.421   3.5987  -1.3118   2.1722
 U98  HNAB  H  HNC2  0   0.424   2.5638  -2.5845   1.8551
 U98  HAI   H  HCR6  0   0.282  -1.5870  -1.1922  -0.5188
 U98  HNAK  H  HNH1  0   0.415   0.5727  -0.8372  -0.0467
 U98  HAN   H  HCR6  0   0.298   4.9754   0.5544  -0.6319
 U98  HAP   H  HCR6  0   0.272  -4.5052   1.6155   0.9222
 U98  HAQ   H  HCR6  0   0.270  -2.6844   3.1206   1.5880
 U98  HAR   H  HCR6  0   0.281  -0.3456   2.5145   1.2309
 U98  HAT   H  HCR6  0   0.278   2.4388   3.9877  -0.6061
 U98  HAU   H  HCR6  0   0.280   4.7139   3.0203  -0.8948
 U98  NAK   N  NH1   0  -0.793   0.4985   0.1563   0.1180
 U98  CAG   C  CT    0   1.052  -4.2341  -0.8695  -0.2028

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
 U98  NAA  SAD   single    1.646  0.020  1.646
 U98  FAB  CAG   single    1.343  0.020  1.343
 U98  OAC  SAD   double    1.453  0.020  1.453
 U98  SAD  OAE   double    1.462  0.020  1.462
 U98  SAD  CAM   single    1.764  0.020  1.764
 U98  FAF  CAG   single    1.336  0.020  1.336
 U98  CAG  CAH   single    1.497  0.020  1.497
 U98  CAG  FAO   single    1.339  0.020  1.339
 U98  CAH  CAI   aromatic  1.387  0.020  1.387
 U98  CAH  CAP   aromatic  1.388  0.020  1.388
 U98  CAI  CAJ   aromatic  1.395  0.020  1.395
 U98  CAJ  NAK   single    1.394  0.020  1.394
 U98  CAJ  CAR   aromatic  1.396  0.020  1.396
 U98  NAK  CAL   single    1.362  0.020  1.362
 U98  CAL  CAM   aromatic  1.418  0.020  1.418
 U98  CAL  NAS   aromatic  1.326  0.020  1.326
 U98  CAM  CAN   aromatic  1.383  0.020  1.383
 U98  CAN  CAU   aromatic  1.385  0.020  1.385
 U98  CAP  CAQ   aromatic  1.387  0.020  1.387
 U98  CAQ  CAR   aromatic  1.385  0.020  1.385
 U98  NAS  CAT   aromatic  1.324  0.020  1.324
 U98  CAT  CAU   aromatic  1.383  0.020  1.383
 U98  NAA  HNAA  single    0.890  0.020  1.040
 U98  NAA  HNAB  single    0.890  0.020  1.040
 U98  CAI  HAI   single    0.930  0.020  1.080
 U98  NAK  HNAK  single    0.860  0.020  1.020
 U98  CAN  HAN   single    0.930  0.020  1.080
 U98  CAP  HAP   single    0.930  0.020  1.080
 U98  CAQ  HAQ   single    0.930  0.020  1.080
 U98  CAR  HAR   single    0.930  0.020  1.080
 U98  CAT  HAT   single    0.930  0.020  1.080
 U98  CAU  HAU   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
 U98  HNAB  NAA  HNAA  110.73  3.000
 U98  HNAB  NAA  SAD   111.95  3.000
 U98  HNAA  NAA  SAD   113.22  3.000
 U98  CAM   SAD  OAE   109.39  3.000
 U98  CAM   SAD  OAC   108.11  3.000
 U98  OAE   SAD  OAC   117.90  3.000
 U98  CAM   SAD  NAA   101.18  3.000
 U98  OAE   SAD  NAA   105.44  3.000
 U98  OAC   SAD  NAA   113.50  3.000
 U98  CAP   CAH  CAI   120.56  3.000
 U98  CAP   CAH  CAG   120.59  3.000
 U98  CAI   CAH  CAG   118.82  3.000
 U98  HAI   CAI  CAJ   118.93  3.000
 U98  HAI   CAI  CAH   120.48  3.000
 U98  CAJ   CAI  CAH   120.59  3.000
 U98  CAR   CAJ  NAK   124.23  3.000
 U98  CAR   CAJ  CAI   118.96  3.000
 U98  NAK   CAJ  CAI   116.74  3.000
 U98  NAS   CAL  CAM   120.33  3.000
 U98  NAS   CAL  NAK   118.61  3.000
 U98  CAM   CAL  NAK   121.06  3.000
 U98  CAN   CAM  CAL   119.12  3.000
 U98  CAN   CAM  SAD   118.47  3.000
 U98  CAL   CAM  SAD   122.41  3.000
 U98  HAN   CAN  CAU   120.21  3.000
 U98  HAN   CAN  CAM   120.28  3.000
 U98  CAU   CAN  CAM   119.50  3.000
 U98  HAP   CAP  CAQ   119.75  3.000
 U98  HAP   CAP  CAH   121.59  3.000
 U98  CAQ   CAP  CAH   118.66  3.000
 U98  HAQ   CAQ  CAR   119.08  3.000
 U98  HAQ   CAQ  CAP   119.41  3.000
 U98  CAR   CAQ  CAP   121.51  3.000
 U98  HAR   CAR  CAQ   119.55  3.000
 U98  HAR   CAR  CAJ   120.72  3.000
 U98  CAQ   CAR  CAJ   119.72  3.000
 U98  CAT   NAS  CAL   119.78  3.000
 U98  HAT   CAT  CAU   120.26  3.000
 U98  HAT   CAT  NAS   115.77  3.000
 U98  CAU   CAT  NAS   123.97  3.000
 U98  HAU   CAU  CAT   121.21  3.000
 U98  HAU   CAU  CAN   121.50  3.000
 U98  CAT   CAU  CAN   117.29  3.000
 U98  HNAK  NAK  CAL   115.71  3.000
 U98  HNAK  NAK  CAJ   114.54  3.000
 U98  CAL   NAK  CAJ   128.61  3.000
 U98  FAO   CAG  CAH   112.23  3.000
 U98  FAO   CAG  FAF   107.05  3.000
 U98  CAH   CAG  FAF   112.45  3.000
 U98  FAO   CAG  FAB   106.48  3.000
 U98  CAH   CAG  FAB   111.46  3.000
 U98  FAF   CAG  FAB   106.79  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
 U98  CONST_01  CAR   CAJ  CAI  CAH    0.00   0.0  0
 U98  CONST_02  CAR   CAQ  CAP  CAH    0.00   0.0  0
 U98  CONST_03  CAQ   CAP  CAH  CAI    0.00   0.0  0
 U98  CONST_04  CAQ   CAR  CAJ  CAI    0.00   0.0  0
 U98  CONST_05  CAP   CAH  CAI  CAJ    0.00   0.0  0
 U98  CONST_06  CAP   CAQ  CAR  CAJ    0.00   0.0  0
 U98  CONST_07  CAU   CAN  CAM  CAL    0.00   0.0  0
 U98  CONST_08  CAU   CAT  NAS  CAL    0.00   0.0  0
 U98  CONST_09  CAT   NAS  CAL  CAM    0.00   0.0  0
 U98  CONST_10  CAT   CAU  CAN  CAM    0.00   0.0  0
 U98  CONST_11  NAS   CAL  CAM  CAN    0.00   0.0  0
 U98  CONST_12  NAS   CAT  CAU  CAN    0.00   0.0  0
 U98  CONST_13  NAS   CAL  CAM  SAD  180.00   0.0  0
 U98  CONST_14  CAU   CAN  CAM  SAD  180.00   0.0  0
 U98  CONST_15  CAJ   CAI  CAH  CAG  180.00   0.0  0
 U98  CONST_16  CAQ   CAP  CAH  CAG  180.00   0.0  0
 U98  CONST_17  NAK   CAJ  CAI  CAH  180.00   0.0  0
 U98  CONST_18  CAQ   CAR  CAJ  NAK  180.00   0.0  0
 U98  CONST_19  CAN   CAM  CAL  NAK  180.00   0.0  0
 U98  CONST_20  CAT   NAS  CAL  NAK  180.00   0.0  0
 U98  CONST_21  HAQ   CAQ  CAP  CAH  180.00   0.0  0
 U98  CONST_22  HAP   CAP  CAH  CAI  180.00   0.0  0
 U98  CONST_23  HAR   CAR  CAJ  CAI  180.00   0.0  0
 U98  CONST_24  HAN   CAN  CAM  CAL  180.00   0.0  0
 U98  CONST_25  HAT   CAT  NAS  CAL  180.00   0.0  0
 U98  CONST_26  HAU   CAU  CAN  CAM  180.00   0.0  0
 U98  CONST_27  HAI   CAI  CAH  CAP  180.00   0.0  0
 U98  Var_01    CAL   NAK  CAJ  CAI  151.60  30.0  2
 U98  Var_02    CAM   CAL  NAK  CAJ  176.89  30.0  2
 U98  Var_03    CAL   CAM  SAD  NAA  -68.99  30.0  2
 U98  Var_04    CAI   CAH  CAG  FAB   80.07  30.0  2
 U98  Var_05    HNAA  NAA  SAD  CAM  -75.40  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
 U98  plan-1  CAH  0.020
 U98  plan-1  CAI  0.020
 U98  plan-1  CAJ  0.020
 U98  plan-1  CAP  0.020
 U98  plan-1  CAQ  0.020
 U98  plan-1  CAR  0.020
 U98  plan-1  HAI  0.020
 U98  plan-1  HAP  0.020
 U98  plan-1  HAQ  0.020
 U98  plan-1  HAR  0.020
 U98  plan-1  NAK  0.020
 U98  plan-1  CAG  0.020
 U98  plan-2  SAD  0.020
 U98  plan-2  CAL  0.020
 U98  plan-2  CAM  0.020
 U98  plan-2  CAN  0.020
 U98  plan-2  NAS  0.020
 U98  plan-2  CAT  0.020
 U98  plan-2  CAU  0.020
 U98  plan-2  HAN  0.020
 U98  plan-2  HAT  0.020
 U98  plan-2  HAU  0.020
 U98  plan-2  NAK  0.020

