# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 05:25:13 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: 3-fluoro-N-[1-(4-fluorophenyl)-3-thiophen-2-yl-1H-pyrazol-5-yl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(cc1)n2nc(cc2N[S](=O)(=O)c3cccc(F)c3)c4sccc4
#
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
 SP0  SP0  3-fluoro-N-[1-(4-fluorophenyl)-3-thiophen-2-yl-1H-pyrazol-5-yl]benzenesulfonamide  ligand  41  28  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_SP0
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
 SP0  C22  C  CR16  0  -0.393   1.1976  -2.0292   0.9384
 SP0  C23  C  CR6   0   0.550   0.9383  -2.2174   2.2819
 SP0  F40  F  F     0  -0.305   1.8421  -1.7930   3.1728
 SP0  C24  C  CR16  0  -0.386  -0.2134  -2.8298   2.7345
 SP0  C25  C  CR16  0  -0.220  -1.1500  -3.2622   1.8065
 SP0  C26  C  CR16  0  -0.235  -0.9328  -3.0904   0.4489
 SP0  C21  C  CR6   0  -0.194   0.2441  -2.4802   0.0375
 SP0  S18  S  S     0   1.373   0.5304  -2.2487  -1.6951
 SP0  O19  O  OS    0  -0.626   1.9378  -1.9607  -1.8797
 SP0  O20  O  OS    0  -0.638  -0.1172  -3.3175  -2.4286
 SP0  N17  N  NC1   0  -0.844  -0.3090  -0.8697  -2.1039
 SP0  C9   C  CR5   0   0.572   0.0518   0.3486  -1.5429
 SP0  C10  C  CR15  0  -0.514   1.0747   1.1927  -1.8873
 SP0  C6   C  CR5   0   0.322   1.0224   2.2207  -0.9269
 SP0  C4   C  CR5   0  -0.232   1.8774   3.3864  -0.8043
 SP0  C5   C  CR15  0  -0.223   1.9059   4.3125   0.2018
 SP0  C1   C  CR15  0  -0.169   2.8763   5.3248  -0.0097
 SP0  C2   C  CR15  0  -0.466   3.5692   5.1546  -1.1696
 SP0  S3   S  S2    0   0.223   3.0451   3.7616  -2.0160
 SP0  N7   N  N     0  -0.302   0.0342   2.0183  -0.0698
 SP0  N8   N  NR5   0  -0.414  -0.5446   0.8814  -0.4384
 SP0  C11  C  CR6   0   0.339  -1.6134   0.3555   0.3199
 SP0  C12  C  CR16  0  -0.293  -2.7825  -0.0625  -0.3011
 SP0  C13  C  CR16  0  -0.408  -3.8132  -0.5979   0.4559
 SP0  C14  C  CR6   0   0.537  -3.6580  -0.6775   1.8255
 SP0  F27  F  F     0  -0.310  -4.6527  -1.1921   2.5613
 SP0  C15  C  CR16  0  -0.399  -2.5133  -0.2395   2.4636
 SP0  C16  C  CR16  0  -0.251  -1.4795   0.2720   1.6996
 SP0  H22  H  HCR6  0   0.308   2.1165  -1.5580   0.6167
 SP0  H24  H  HCR6  0   0.298  -0.3818  -2.9601   3.7952
 SP0  H25  H  HCR6  0   0.287  -2.0582  -3.7386   2.1483
 SP0  H26  H  HCR6  0   0.291  -1.6666  -3.4358  -0.2657
 SP0  H17  H  HNC1  0   0.435  -1.2702  -1.0307  -2.3787
 SP0  H10  H  HCR5  0   0.289   1.7586   1.0722  -2.7111
 SP0  H5   H  HCR5  0   0.265   1.2577   4.2689   1.0653
 SP0  H1   H  HCR5  0   0.270   3.0524   6.1419   0.6748
 SP0  H2   H  HCR5  0   0.299   4.3586   5.7688  -1.5740
 SP0  H12  H  HCR6  0   0.291  -2.9214   0.0551  -1.3677
 SP0  H13  H  HCR6  0   0.292  -4.7274  -0.9309  -0.0164
 SP0  H15  H  HCR6  0   0.291  -2.4182  -0.3153   3.5383
 SP0  H16  H  HCR6  0   0.288  -0.5696   0.6057   2.1785

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
 SP0  C22  C23  aromatic  1.381  0.020  1.381
 SP0  C22  C21  aromatic  1.387  0.020  1.387
 SP0  C22  H22  single    0.930  0.020  1.080
 SP0  C23  F40  single    1.338  0.020  1.338
 SP0  C23  C24  aromatic  1.381  0.020  1.381
 SP0  C24  C25  aromatic  1.388  0.020  1.388
 SP0  C24  H24  single    0.930  0.020  1.080
 SP0  C25  C26  aromatic  1.386  0.020  1.386
 SP0  C25  H25  single    0.930  0.020  1.080
 SP0  C26  C21  aromatic  1.388  0.020  1.388
 SP0  C26  H26  single    0.930  0.020  1.080
 SP0  C21  S18  single    1.771  0.020  1.771
 SP0  S18  O19  double    1.448  0.020  1.448
 SP0  S18  O20  double    1.449  0.020  1.449
 SP0  S18  N17  single    1.665  0.020  1.665
 SP0  N17  C9   single    1.389  0.020  1.389
 SP0  N17  H17  single    0.890  0.020  1.040
 SP0  C9   C10  aromatic  1.370  0.020  1.370
 SP0  C9   N8   aromatic  1.364  0.020  1.364
 SP0  C10  C6   aromatic  1.408  0.020  1.408
 SP0  C10  H10  single    0.930  0.020  1.080
 SP0  C6   C4   single    1.451  0.020  1.451
 SP0  C6   N7   aromatic  1.324  0.020  1.324
 SP0  C4   C5   aromatic  1.368  0.020  1.368
 SP0  C4   S3   aromatic  1.724  0.020  1.724
 SP0  C5   C1   aromatic  1.418  0.020  1.418
 SP0  C5   H5   single    0.930  0.020  1.080
 SP0  C1   C2   aromatic  1.362  0.020  1.362
 SP0  C1   H1   single    0.930  0.020  1.080
 SP0  C2   S3   aromatic  1.712  0.020  1.712
 SP0  C2   H2   single    0.930  0.020  1.080
 SP0  N7   N8   aromatic  1.328  0.020  1.328
 SP0  N8   C11  single    1.412  0.020  1.412
 SP0  C11  C12  aromatic  1.388  0.020  1.388
 SP0  C11  C16  aromatic  1.389  0.020  1.389
 SP0  C12  C13  aromatic  1.386  0.020  1.386
 SP0  C12  H12  single    0.930  0.020  1.080
 SP0  C13  C14  aromatic  1.381  0.020  1.381
 SP0  C13  H13  single    0.930  0.020  1.080
 SP0  C14  F27  single    1.340  0.020  1.340
 SP0  C14  C15  aromatic  1.382  0.020  1.382
 SP0  C15  C16  aromatic  1.383  0.020  1.383
 SP0  C15  H15  single    0.930  0.020  1.080
 SP0  C16  H16  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
 SP0  H22  C22  C21  122.17  3.000
 SP0  H22  C22  C23  120.54  3.000
 SP0  C21  C22  C23  117.29  3.000
 SP0  C24  C23  F40  119.07  3.000
 SP0  C24  C23  C22  122.40  3.000
 SP0  F40  C23  C22  118.53  3.000
 SP0  H24  C24  C25  120.87  3.000
 SP0  H24  C24  C23  120.31  3.000
 SP0  C25  C24  C23  118.82  3.000
 SP0  H25  C25  C26  119.75  3.000
 SP0  H25  C25  C24  119.53  3.000
 SP0  C26  C25  C24  120.72  3.000
 SP0  H26  C26  C21  121.34  3.000
 SP0  H26  C26  C25  120.12  3.000
 SP0  C21  C26  C25  118.55  3.000
 SP0  S18  C21  C26  118.98  3.000
 SP0  S18  C21  C22  118.80  3.000
 SP0  C26  C21  C22  122.22  3.000
 SP0  N17  S18  O20  105.15  3.000
 SP0  N17  S18  O19  107.09  3.000
 SP0  O20  S18  O19  121.09  3.000
 SP0  N17  S18  C21  105.48  3.000
 SP0  O20  S18  C21  109.06  3.000
 SP0  O19  S18  C21  107.92  3.000
 SP0  H17  N17  C9   119.71  3.000
 SP0  H17  N17  S18  114.42  3.000
 SP0  C9   N17  S18  119.76  3.000
 SP0  N8   C9   C10  106.82  3.000
 SP0  N8   C9   N17  123.80  3.000
 SP0  C10  C9   N17  129.26  3.000
 SP0  H10  C10  C6   128.82  3.000
 SP0  H10  C10  C9   126.66  3.000
 SP0  C6   C10  C9   104.52  3.000
 SP0  N7   C6   C4   120.54  3.000
 SP0  N7   C6   C10  110.97  3.000
 SP0  C4   C6   C10  128.50  3.000
 SP0  S3   C4   C5   110.82  3.000
 SP0  S3   C4   C6   120.97  3.000
 SP0  C5   C4   C6   128.21  3.000
 SP0  H5   C5   C1   123.94  3.000
 SP0  H5   C5   C4   123.23  3.000
 SP0  C1   C5   C4   112.83  3.000
 SP0  H1   C1   C2   123.45  3.000
 SP0  H1   C1   C5   123.85  3.000
 SP0  C2   C1   C5   112.70  3.000
 SP0  H2   C2   S3   120.12  3.000
 SP0  H2   C2   C1   128.35  3.000
 SP0  S3   C2   C1   111.53  3.000
 SP0  C2   S3   C4    92.12  3.000
 SP0  N8   N7   C6   106.06  3.000
 SP0  C11  N8   N7   119.98  3.000
 SP0  C11  N8   C9   128.35  3.000
 SP0  N7   N8   C9   111.64  3.000
 SP0  C16  C11  C12  120.50  3.000
 SP0  C16  C11  N8   118.88  3.000
 SP0  C12  C11  N8   120.62  3.000
 SP0  H12  C12  C13  119.00  3.000
 SP0  H12  C12  C11  121.09  3.000
 SP0  C13  C12  C11  119.87  3.000
 SP0  H13  C13  C14  120.69  3.000
 SP0  H13  C13  C12  120.59  3.000
 SP0  C14  C13  C12  118.71  3.000
 SP0  C15  C14  F27  118.89  3.000
 SP0  C15  C14  C13  122.20  3.000
 SP0  F27  C14  C13  118.91  3.000
 SP0  H15  C15  C16  120.60  3.000
 SP0  H15  C15  C14  120.63  3.000
 SP0  C16  C15  C14  118.76  3.000
 SP0  H16  C16  C15  119.90  3.000
 SP0  H16  C16  C11  120.18  3.000
 SP0  C15  C16  C11  119.92  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
 SP0  CONST_01  C25  C24  C23  C22    0.00   0.0  0
 SP0  CONST_02  C25  C26  C21  C22    0.00   0.0  0
 SP0  CONST_03  C26  C21  C22  C23    0.00   0.0  0
 SP0  CONST_04  C26  C25  C24  C23    0.00   0.0  0
 SP0  CONST_05  C21  C22  C23  C24    0.00   0.0  0
 SP0  CONST_06  C21  C26  C25  C24    0.00   0.0  0
 SP0  CONST_07  C4   C6   C10  C9   180.00   0.0  0
 SP0  CONST_08  N7   C6   C10  C9     0.00   0.0  0
 SP0  CONST_09  C6   N7   N8   C9     0.00   0.0  0
 SP0  CONST_12  N7   N8   C9   C10    0.00   0.0  0
 SP0  CONST_13  C11  N8   C9   C10  180.00   0.0  0
 SP0  CONST_14  C5   C4   C6   C10  180.00   0.0  0
 SP0  CONST_15  S3   C4   C6   C10    0.00   0.0  0
 SP0  CONST_16  N8   N7   C6   C10    0.00   0.0  0
 SP0  CONST_17  N8   C9   C10  C6     0.00   0.0  0
 SP0  CONST_18  C1   C5   C4   C6   180.00   0.0  0
 SP0  CONST_19  C2   S3   C4   C6   180.00   0.0  0
 SP0  CONST_20  C11  N8   N7   C6   180.00   0.0  0
 SP0  CONST_21  N8   N7   C6   C4   180.00   0.0  0
 SP0  CONST_22  C2   C1   C5   C4     0.00   0.0  0
 SP0  CONST_23  C1   C2   S3   C4     0.00   0.0  0
 SP0  CONST_24  N7   C6   C4   C5     0.00   0.0  0
 SP0  CONST_25  C2   S3   C4   C5     0.00   0.0  0
 SP0  CONST_26  S3   C2   C1   C5     0.00   0.0  0
 SP0  CONST_27  S3   C4   C5   C1     0.00   0.0  0
 SP0  CONST_28  N7   C6   C4   S3   180.00   0.0  0
 SP0  CONST_31  C13  C12  C11  N8   180.00   0.0  0
 SP0  CONST_32  C15  C16  C11  N8   180.00   0.0  0
 SP0  CONST_33  C14  C13  C12  C11    0.00   0.0  0
 SP0  CONST_34  C14  C15  C16  C11    0.00   0.0  0
 SP0  CONST_35  C15  C16  C11  C12    0.00   0.0  0
 SP0  CONST_36  C15  C14  C13  C12    0.00   0.0  0
 SP0  CONST_37  C16  C11  C12  C13    0.00   0.0  0
 SP0  CONST_38  C16  C15  C14  C13    0.00   0.0  0
 SP0  CONST_39  S18  C21  C22  C23  180.00   0.0  0
 SP0  CONST_40  C21  C22  C23  F40  180.00   0.0  0
 SP0  CONST_41  C25  C24  C23  F40  180.00   0.0  0
 SP0  CONST_42  S18  C21  C26  C25  180.00   0.0  0
 SP0  CONST_43  C6   C10  C9   N17  180.00   0.0  0
 SP0  CONST_44  N7   N8   C9   N17  180.00   0.0  0
 SP0  CONST_45  C11  N8   C9   N17    0.00   0.0  0
 SP0  CONST_46  F27  C14  C13  C12  180.00   0.0  0
 SP0  CONST_47  C16  C15  C14  F27  180.00   0.0  0
 SP0  CONST_48  H24  C24  C23  C22  180.00   0.0  0
 SP0  CONST_49  H26  C26  C21  C22  180.00   0.0  0
 SP0  CONST_50  H25  C25  C24  C23  180.00   0.0  0
 SP0  CONST_51  H22  C22  C23  C24  180.00   0.0  0
 SP0  CONST_52  H5   C5   C4   C6     0.00   0.0  0
 SP0  CONST_53  H10  C10  C6   C4     0.00   0.0  0
 SP0  CONST_54  H1   C1   C5   C4   180.00   0.0  0
 SP0  CONST_55  H2   C2   S3   C4   180.00   0.0  0
 SP0  CONST_56  H12  C12  C11  N8     0.00   0.0  0
 SP0  CONST_57  H16  C16  C11  N8     0.00   0.0  0
 SP0  CONST_58  H13  C13  C12  C11  180.00   0.0  0
 SP0  CONST_59  H15  C15  C16  C11  180.00   0.0  0
 SP0  Var_01    O19  S18  C21  C22   16.85  30.0  2
 SP0  Var_02    C9   N17  S18  C21   63.69  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
 SP0  plan-1  N17  0.020
 SP0  plan-1  C9   0.020
 SP0  plan-1  C10  0.020
 SP0  plan-1  C6   0.020
 SP0  plan-1  C4   0.020
 SP0  plan-1  N7   0.020
 SP0  plan-1  N8   0.020
 SP0  plan-1  C11  0.020
 SP0  plan-1  H10  0.020
 SP0  plan-2  C6   0.020
 SP0  plan-2  C4   0.020
 SP0  plan-2  C5   0.020
 SP0  plan-2  C1   0.020
 SP0  plan-2  C2   0.020
 SP0  plan-2  S3   0.020
 SP0  plan-2  H5   0.020
 SP0  plan-2  H1   0.020
 SP0  plan-2  H2   0.020
 SP0  plan-3  C22  0.020
 SP0  plan-3  C23  0.020
 SP0  plan-3  F40  0.020
 SP0  plan-3  C24  0.020
 SP0  plan-3  C25  0.020
 SP0  plan-3  C26  0.020
 SP0  plan-3  C21  0.020
 SP0  plan-3  S18  0.020
 SP0  plan-3  H22  0.020
 SP0  plan-3  H24  0.020
 SP0  plan-3  H25  0.020
 SP0  plan-3  H26  0.020
 SP0  plan-4  N8   0.020
 SP0  plan-4  C11  0.020
 SP0  plan-4  C12  0.020
 SP0  plan-4  C13  0.020
 SP0  plan-4  C14  0.020
 SP0  plan-4  F27  0.020
 SP0  plan-4  C15  0.020
 SP0  plan-4  C16  0.020
 SP0  plan-4  H12  0.020
 SP0  plan-4  H13  0.020
 SP0  plan-4  H15  0.020
 SP0  plan-4  H16  0.020
 SP0  plan-5  S18  0.020
 SP0  plan-5  N17  0.020
 SP0  plan-5  C9   0.020
 SP0  plan-5  H17  0.020

