# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 01:12:59 2022
#   Inital geometry file: a 122 line input string
#   Ligand name: N-(2-chloro-5-{[4-(trifluoromethoxy)phenyl]sulfamoyl}phenyl)-3,5-difluorobenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cc(F)cc(c1)C(=O)Nc2cc(ccc2Cl)[S](=O)(=O)Nc3ccc(OC(F)(F)F)cc3
#
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
 SZP  SZP  N-(2-chloro-5-{[4-(trifluoromethoxy)phenyl]sulfamoyl}phenyl)-3,5-difluorobenzamide  ligand  45  33  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SZP
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
 SZP  N1   N   NC1   0  -0.801  21.9755  -40.6761  10.2629
 SZP  C4   C   CR16  0  -0.550  25.9992  -36.1694   1.5777
 SZP  C5   C   CR6   0   0.571  24.9043  -35.5562   2.1523
 SZP  C6   C   CR16  0  -0.464  24.3538  -35.9794   3.3462
 SZP  C7   C   CR6   0   0.490  22.2534  -37.7028   6.5334
 SZP  C8   C   CR16  0  -0.300  22.7363  -38.1977   7.7455
 SZP  C10  C   CR16  0  -0.261  20.5123  -38.0942   8.7159
 SZP  C13  C   CR16  0  -0.258  23.5708  -41.8176   8.8207
 SZP  C15  C   CR16  0  -0.277  21.2340  -41.8032   8.2416
 SZP  C17  C   CR6   0   0.315  22.8132  -42.8884   6.8210
 SZP  C19  C   CR6   0  -0.136  20.8813  -37.4255   6.4438
 SZP  N    N   NH1   0  -0.764  23.0529  -37.4647   5.4235
 SZP  C    C   C     0   0.543  24.4066  -37.5604   5.3052
 SZP  C1   C   CR6   0  -0.013  24.9342  -37.0653   3.9950
 SZP  C3   C   CR6   0   0.569  26.5467  -37.2430   2.2554
 SZP  F    F   F     0  -0.301  27.5984  -37.8625   1.7129
 SZP  C2   C   CR16  0  -0.439  26.0506  -37.6992   3.4596
 SZP  O    O   O     0  -0.430  25.1461  -38.0068   6.1576
 SZP  C11  C   CR16  0  -0.193  20.0251  -37.6164   7.5142
 SZP  C9   C   CR6   0  -0.184  21.8655  -38.3787   8.8061
 SZP  S    S   S     0   1.362  22.4814  -39.0859  10.3119
 SZP  O2   O   OS    0  -0.627  23.9297  -39.0817  10.2544
 SZP  O3   O   OS    0  -0.636  21.7913  -38.4875  11.4376
 SZP  C12  C   CR6   0   0.276  22.2637  -41.4333   9.1005
 SZP  C16  C   CR16  0  -0.293  21.5023  -42.5457   7.1036
 SZP  C14  C   CR16  0  -0.297  23.8485  -42.5350   7.6683
 SZP  F2   F   F     0  -0.298  22.1613  -42.3727   4.1331
 SZP  F3   F   F     0  -0.275  23.6043  -43.8870   3.6194
 SZP  F4   F   F     0  -0.298  24.2288  -42.0731   4.6062
 SZP  H1   H   HNC1  0   0.425  21.0140  -40.7601  10.5816
 SZP  H2   H   HCR6  0   0.313  26.4128  -35.8242   0.6389
 SZP  H3   H   HCR6  0   0.295  23.5090  -35.4428   3.7596
 SZP  H4   H   HCR6  0   0.319  23.7815  -38.4358   7.8513
 SZP  H5   H   HCR6  0   0.297  19.8395  -38.2383   9.5502
 SZP  H6   H   HCR6  0   0.282  24.3728  -41.5690   9.5004
 SZP  H7   H   HCR6  0   0.282  20.2150  -41.5088   8.4596
 SZP  H8   H   HNH1  0   0.423  22.5549  -37.1913   4.5889
 SZP  H9   H   HCR6  0   0.293  26.5124  -38.5400   3.9598
 SZP  H10  H   HCR6  0   0.300  18.9743  -37.3859   7.4069
 SZP  H11  H   HCR6  0   0.287  20.6949  -42.8476   6.4501
 SZP  H12  H   HCR6  0   0.286  24.8640  -42.8371   7.4484
 SZP  O1   O   O2    0  -0.520  23.0989  -43.6504   5.6949
 SZP  CL   CL  CL    0  -0.083  20.2196  -36.8177   4.9670
 SZP  F1   F   F     0  -0.301  24.3547  -34.5117   1.5273
 SZP  C18  C   CT    0   1.073  23.2691  -42.9971   4.5387

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
 SZP  F1   C5   single    1.335  0.020  1.335
 SZP  C4   C5   aromatic  1.380  0.020  1.380
 SZP  C4   C3   aromatic  1.383  0.020  1.383
 SZP  C5   C6   aromatic  1.381  0.020  1.381
 SZP  F    C3   single    1.336  0.020  1.336
 SZP  C3   C2   aromatic  1.380  0.020  1.380
 SZP  C6   C1   aromatic  1.392  0.020  1.392
 SZP  C2   C1   aromatic  1.391  0.020  1.391
 SZP  C1   C    single    1.497  0.020  1.497
 SZP  F4   C18  single    1.334  0.020  1.334
 SZP  F3   C18  single    1.323  0.020  1.323
 SZP  C18  F2   single    1.335  0.020  1.335
 SZP  C18  O1   single    1.339  0.020  1.339
 SZP  CL   C19  single    1.729  0.020  1.729
 SZP  C    N    single    1.362  0.020  1.362
 SZP  C    O    double    1.214  0.020  1.214
 SZP  N    C7   single    1.388  0.020  1.388
 SZP  O1   C17  single    1.389  0.020  1.389
 SZP  C19  C7   aromatic  1.403  0.020  1.403
 SZP  C19  C11  aromatic  1.384  0.020  1.384
 SZP  C7   C8   aromatic  1.395  0.020  1.395
 SZP  C14  C17  aromatic  1.384  0.020  1.384
 SZP  C14  C13  aromatic  1.386  0.020  1.386
 SZP  C17  C16  aromatic  1.384  0.020  1.384
 SZP  C11  C10  aromatic  1.382  0.020  1.382
 SZP  C8   C9   aromatic  1.384  0.020  1.384
 SZP  C13  C12  aromatic  1.391  0.020  1.391
 SZP  C16  C15  aromatic  1.385  0.020  1.385
 SZP  C10  C9   aromatic  1.386  0.020  1.386
 SZP  C9   S    single    1.774  0.020  1.774
 SZP  C12  C15  aromatic  1.391  0.020  1.391
 SZP  C12  N1   single    1.417  0.020  1.417
 SZP  N1   S    single    1.669  0.020  1.669
 SZP  O2   S    double    1.449  0.020  1.449
 SZP  S    O3   double    1.450  0.020  1.450
 SZP  N1   H1   single    0.890  0.020  1.040
 SZP  C4   H2   single    0.930  0.020  1.080
 SZP  C6   H3   single    0.930  0.020  1.080
 SZP  C8   H4   single    0.930  0.020  1.080
 SZP  C10  H5   single    0.930  0.020  1.080
 SZP  C13  H6   single    0.930  0.020  1.080
 SZP  C15  H7   single    0.930  0.020  1.080
 SZP  N    H8   single    0.860  0.020  1.020
 SZP  C2   H9   single    0.930  0.020  1.080
 SZP  C11  H10  single    0.930  0.020  1.080
 SZP  C16  H11  single    0.930  0.020  1.080
 SZP  C14  H12  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
 SZP  H1   N1   C12  113.92  3.000
 SZP  H1   N1   S    110.87  3.000
 SZP  C12  N1   S    118.13  3.000
 SZP  H2   C4   C3   121.43  3.000
 SZP  H2   C4   C5   121.50  3.000
 SZP  C3   C4   C5   117.06  3.000
 SZP  F1   C5   C6   118.70  3.000
 SZP  C6   C5   C4   122.68  3.000
 SZP  F1   C5   C4   118.63  3.000
 SZP  H3   C6   C1   122.28  3.000
 SZP  H3   C6   C5   119.28  3.000
 SZP  C1   C6   C5   118.42  3.000
 SZP  N    C7   C19  118.58  3.000
 SZP  C19  C7   C8   117.65  3.000
 SZP  N    C7   C8   123.77  3.000
 SZP  H4   C8   C9   120.41  3.000
 SZP  H4   C8   C7   119.97  3.000
 SZP  C9   C8   C7   119.62  3.000
 SZP  H5   C10  C9   122.00  3.000
 SZP  H5   C10  C11  119.84  3.000
 SZP  C9   C10  C11  118.16  3.000
 SZP  H6   C13  C14  119.58  3.000
 SZP  H6   C13  C12  120.49  3.000
 SZP  C14  C13  C12  119.92  3.000
 SZP  H7   C15  C16  119.56  3.000
 SZP  H7   C15  C12  120.00  3.000
 SZP  C16  C15  C12  120.43  3.000
 SZP  O1   C17  C14  118.85  3.000
 SZP  C14  C17  C16  121.36  3.000
 SZP  O1   C17  C16  119.73  3.000
 SZP  C11  C19  CL   118.19  3.000
 SZP  C11  C19  C7   121.90  3.000
 SZP  CL   C19  C7   119.90  3.000
 SZP  H8   N    C    115.94  3.000
 SZP  H8   N    C7   115.03  3.000
 SZP  C    N    C7   129.02  3.000
 SZP  O    C    C1   121.45  3.000
 SZP  O    C    N    124.78  3.000
 SZP  C1   C    N    113.77  3.000
 SZP  C2   C1   C    117.98  3.000
 SZP  C    C1   C6   121.28  3.000
 SZP  C2   C1   C6   120.72  3.000
 SZP  C2   C3   F    118.96  3.000
 SZP  C2   C3   C4   122.83  3.000
 SZP  F    C3   C4   118.21  3.000
 SZP  H9   C2   C3   120.46  3.000
 SZP  H9   C2   C1   121.26  3.000
 SZP  C3   C2   C1   118.28  3.000
 SZP  H10  C11  C19  119.68  3.000
 SZP  H10  C11  C10  120.18  3.000
 SZP  C19  C11  C10  120.14  3.000
 SZP  S    C9   C10  118.43  3.000
 SZP  S    C9   C8   118.96  3.000
 SZP  C10  C9   C8   122.52  3.000
 SZP  O3   S    O2   120.35  3.000
 SZP  O3   S    C9   109.23  3.000
 SZP  O2   S    C9   108.18  3.000
 SZP  O3   S    N1   105.77  3.000
 SZP  O2   S    N1   107.72  3.000
 SZP  C9   S    N1   104.45  3.000
 SZP  C15  C12  C13  119.86  3.000
 SZP  C15  C12  N1   119.88  3.000
 SZP  C13  C12  N1   120.26  3.000
 SZP  H11  C16  C17  120.97  3.000
 SZP  H11  C16  C15  120.09  3.000
 SZP  C17  C16  C15  118.94  3.000
 SZP  H12  C14  C17  120.43  3.000
 SZP  H12  C14  C13  120.11  3.000
 SZP  C17  C14  C13  119.44  3.000
 SZP  C18  O1   C17  117.29  3.000
 SZP  F4   C18  F3   108.60  3.000
 SZP  F3   C18  F2   108.29  3.000
 SZP  F4   C18  F2   106.77  3.000
 SZP  F2   C18  O1   112.65  3.000
 SZP  F3   C18  O1   107.71  3.000
 SZP  F4   C18  O1   112.69  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
 SZP  CONST_01  C1   C6   C5   C4      0.00   0.0  0
 SZP  CONST_02  C1   C2   C3   C4      0.00   0.0  0
 SZP  CONST_03  C2   C3   C4   C5      0.00   0.0  0
 SZP  CONST_04  C2   C1   C6   C5      0.00   0.0  0
 SZP  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 SZP  CONST_06  C3   C2   C1   C6      0.00   0.0  0
 SZP  CONST_07  C10  C11  C19  C7      0.00   0.0  0
 SZP  CONST_08  C10  C9   C8   C7      0.00   0.0  0
 SZP  CONST_09  C11  C19  C7   C8      0.00   0.0  0
 SZP  CONST_10  C11  C10  C9   C8      0.00   0.0  0
 SZP  CONST_11  C16  C17  C14  C13     0.00   0.0  0
 SZP  CONST_12  C16  C15  C12  C13     0.00   0.0  0
 SZP  CONST_13  C14  C17  C16  C15     0.00   0.0  0
 SZP  CONST_14  C14  C13  C12  C15     0.00   0.0  0
 SZP  CONST_15  C12  C13  C14  C17     0.00   0.0  0
 SZP  CONST_16  C12  C15  C16  C17     0.00   0.0  0
 SZP  CONST_17  C9   C8   C7   C19     0.00   0.0  0
 SZP  CONST_18  C9   C10  C11  C19     0.00   0.0  0
 SZP  CONST_19  C14  C13  C12  N1    180.00   0.0  0
 SZP  CONST_20  C16  C15  C12  N1    180.00   0.0  0
 SZP  CONST_21  F    C3   C4   C5    180.00   0.0  0
 SZP  CONST_22  C    C1   C6   C5    180.00   0.0  0
 SZP  CONST_23  S    C9   C8   C7    180.00   0.0  0
 SZP  CONST_24  CL   C19  C7   C8    180.00   0.0  0
 SZP  CONST_25  CL   C19  C11  C10   180.00   0.0  0
 SZP  CONST_26  O1   C17  C14  C13   180.00   0.0  0
 SZP  CONST_27  O1   C17  C16  C15   180.00   0.0  0
 SZP  CONST_28  C11  C19  C7   N     180.00   0.0  0
 SZP  CONST_29  C9   C8   C7   N     180.00   0.0  0
 SZP  CONST_30  C3   C2   C1   C     180.00   0.0  0
 SZP  CONST_31  F1   C5   C6   C1    180.00   0.0  0
 SZP  CONST_32  F    C3   C2   C1    180.00   0.0  0
 SZP  CONST_33  C3   C4   C5   F1    180.00   0.0  0
 SZP  CONST_34  S    C9   C10  C11   180.00   0.0  0
 SZP  CONST_35  H3   C6   C5   C4    180.00   0.0  0
 SZP  CONST_36  H9   C2   C3   C4    180.00   0.0  0
 SZP  CONST_37  H2   C4   C5   C6    180.00   0.0  0
 SZP  CONST_38  H10  C11  C19  C7    180.00   0.0  0
 SZP  CONST_39  H5   C10  C9   C8    180.00   0.0  0
 SZP  CONST_40  H4   C8   C9   C10   180.00   0.0  0
 SZP  CONST_41  H7   C15  C12  C13   180.00   0.0  0
 SZP  CONST_42  H6   C13  C12  C15   180.00   0.0  0
 SZP  CONST_43  H12  C14  C13  C12   180.00   0.0  0
 SZP  CONST_44  H11  C16  C15  C12   180.00   0.0  0
 SZP  CONST_45  C1   C    N    C7    180.00   0.0  0
 SZP  CONST_46  C    N    C7   C8      0.00   0.0  0
 SZP  CONST_49  C    N    C7   C19   180.00   0.0  0
 SZP  CONST_50  H8   N    C7   C8    180.00   0.0  0
 SZP  CONST_52  O    C    N    C7      0.00   0.0  0
 SZP  Var_01    C8   C9   S    N1   -101.71  30.0  2
 SZP  Var_02    N    C    C1   C6     35.34  30.0  2
 SZP  Var_03    C12  N1   S    C9     51.60  30.0  2
 SZP  Var_04    F4   C18  O1   C17    56.72  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
 SZP  plan-1  C4   0.020
 SZP  plan-1  C5   0.020
 SZP  plan-1  C6   0.020
 SZP  plan-1  C    0.020
 SZP  plan-1  C1   0.020
 SZP  plan-1  C3   0.020
 SZP  plan-1  F    0.020
 SZP  plan-1  C2   0.020
 SZP  plan-1  H2   0.020
 SZP  plan-1  H3   0.020
 SZP  plan-1  H9   0.020
 SZP  plan-1  F1   0.020
 SZP  plan-2  C7   0.020
 SZP  plan-2  C8   0.020
 SZP  plan-2  C10  0.020
 SZP  plan-2  C19  0.020
 SZP  plan-2  N    0.020
 SZP  plan-2  C11  0.020
 SZP  plan-2  C9   0.020
 SZP  plan-2  S    0.020
 SZP  plan-2  H4   0.020
 SZP  plan-2  H5   0.020
 SZP  plan-2  H10  0.020
 SZP  plan-2  CL   0.020
 SZP  plan-3  N1   0.020
 SZP  plan-3  C13  0.020
 SZP  plan-3  C15  0.020
 SZP  plan-3  C17  0.020
 SZP  plan-3  C12  0.020
 SZP  plan-3  C16  0.020
 SZP  plan-3  C14  0.020
 SZP  plan-3  H6   0.020
 SZP  plan-3  H7   0.020
 SZP  plan-3  H11  0.020
 SZP  plan-3  H12  0.020
 SZP  plan-3  O1   0.020
 SZP  plan-4  C7   0.020
 SZP  plan-4  N    0.020
 SZP  plan-4  C    0.020
 SZP  plan-4  C1   0.020
 SZP  plan-4  O    0.020
 SZP  plan-4  H8   0.020
 SZP  plan-5  N1   0.020
 SZP  plan-5  S    0.020
 SZP  plan-5  C12  0.020
 SZP  plan-5  H1   0.020

