# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 21:38:45 2022
#   Inital geometry file: a 122 line input string
#   Ligand name: 3,5-bis(fluoranyl)-~{N}-[3-[[4-(trifluoromethyloxy)phenyl]sulfamoyl]phenyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cc(F)cc(c1)C(=O)Nc2cccc(c2)[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
 SZD  SZD  3,5-bis(fluoranyl)-~{N}-[3-[[4-(trifluoromethyloxy)phenyl]sulfamoyl]phenyl]benzamide  ligand  45  32  .  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_SZD
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
 SZD  N1   N  NH1   0  -0.760  23.0839  -37.2159   5.7739
 SZD  C4   C  CR16  0  -0.463  24.9206  -36.1507   3.8215
 SZD  C5   C  CR6   0  -0.017  24.7369  -37.5117   4.0462
 SZD  C6   C  CR16  0  -0.443  25.2343  -38.4515   3.1481
 SZD  C7   C  C     0   0.536  24.0603  -38.0221   5.2799
 SZD  C8   C  CR6   0   0.397  22.3131  -37.4457   6.9173
 SZD  C10  C  CR16  0  -0.232  20.2264  -37.0678   8.0745
 SZD  C13  C  CR16  0  -0.275  22.7922  -38.1504   8.0193
 SZD  C15  C  CR16  0  -0.274  21.9362  -41.6949   7.8122
 SZD  C17  C  CR6   0   0.319  23.7965  -42.7761   6.7809
 SZD  C20  C  CT    0   1.077  24.9151  -42.8340   4.7245
 SZD  C1   C  CR6   0   0.568  25.8888  -38.0010   2.0205
 SZD  C2   C  CR16  0  -0.551  26.0876  -36.6586   1.7574
 SZD  C3   C  CR6   0   0.571  25.5951  -35.7590   2.6813
 SZD  F1   F  F     0  -0.302  26.3574  -38.8943   1.1435
 SZD  F2   F  F     0  -0.302  25.7879  -34.4549   2.4659
 SZD  O1   O  O     0  -0.437  24.3789  -39.0842   5.7767
 SZD  C9   C  CR16  0  -0.316  21.0288  -36.9025   6.9590
 SZD  C11  C  CR16  0  -0.256  20.6787  -37.7876   9.1692
 SZD  C12  C  CR6   0  -0.187  21.9614  -38.3123   9.1188
 SZD  S1   S  S     0   1.354  22.5422  -39.2949  10.4747
 SZD  N2   N  NC1   0  -0.804  22.1196  -40.8615  10.0921
 SZD  O2   O  OS    0  -0.638  21.7727  -38.9667  11.6589
 SZD  O3   O  OS    0  -0.632  23.9910  -39.2363  10.4944
 SZD  C14  C  CR6   0   0.279  22.6967  -41.4820   8.9574
 SZD  C16  C  CR16  0  -0.296  22.4796  -42.3554   6.7220
 SZD  C18  C  CR16  0  -0.300  24.5722  -42.5603   7.9074
 SZD  C19  C  CR16  0  -0.250  24.0153  -41.9224   9.0037
 SZD  F3   F  F     0  -0.276  25.3809  -43.7223   3.8609
 SZD  F4   F  F     0  -0.300  24.0661  -42.0302   4.0790
 SZD  F5   F  F     0  -0.298  25.9292  -42.0734   5.1361
 SZD  H1   H  HNH1  0   0.428  22.7615  -36.4623   5.1848
 SZD  H2   H  HCR6  0   0.294  24.5833  -35.3989   4.5234
 SZD  H3   H  HCR6  0   0.288  25.1038  -39.5113   3.3174
 SZD  H4   H  HCR6  0   0.278  19.2354  -36.6352   8.0873
 SZD  H5   H  HCR6  0   0.301  23.7947  -38.5470   8.0311
 SZD  H6   H  HCR6  0   0.281  20.9096  -41.3522   7.7743
 SZD  H7   H  HCR6  0   0.312  26.6100  -36.3268   0.8695
 SZD  H8   H  HCR6  0   0.287  20.6550  -36.3450   6.1086
 SZD  H9   H  HCR6  0   0.285  20.0452  -37.9240  10.0345
 SZD  H10  H  HNC1  0   0.424  21.1154  -40.9946  10.1738
 SZD  H11  H  HCR6  0   0.286  21.8748  -42.5448   5.8454
 SZD  H12  H  HCR6  0   0.285  25.5924  -42.9186   7.9486
 SZD  H13  H  HCR6  0   0.279  24.6038  -41.7901   9.9002
 SZD  O4   O  O2    0  -0.520  24.3299  -43.5036   5.7241

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
 SZD  F2   C3   single    1.336  0.020  1.336
 SZD  C2   C3   aromatic  1.380  0.020  1.380
 SZD  C2   C1   aromatic  1.382  0.020  1.382
 SZD  C3   C4   aromatic  1.381  0.020  1.381
 SZD  F1   C1   single    1.337  0.020  1.337
 SZD  C1   C6   aromatic  1.379  0.020  1.379
 SZD  C4   C5   aromatic  1.392  0.020  1.392
 SZD  C6   C5   aromatic  1.392  0.020  1.392
 SZD  C5   C7   single    1.497  0.020  1.497
 SZD  F3   C20  single    1.324  0.020  1.324
 SZD  F5   C20  single    1.333  0.020  1.333
 SZD  C20  F4   single    1.335  0.020  1.335
 SZD  C20  O4   single    1.338  0.020  1.338
 SZD  C7   N1   single    1.359  0.020  1.359
 SZD  C7   O1   double    1.215  0.020  1.215
 SZD  N1   C8   single    1.398  0.020  1.398
 SZD  O4   C17  single    1.389  0.020  1.389
 SZD  C9   C8   aromatic  1.395  0.020  1.395
 SZD  C9   C10  aromatic  1.384  0.020  1.384
 SZD  C8   C13  aromatic  1.393  0.020  1.393
 SZD  C18  C17  aromatic  1.385  0.020  1.385
 SZD  C18  C19  aromatic  1.385  0.020  1.385
 SZD  C17  C16  aromatic  1.384  0.020  1.384
 SZD  C10  C11  aromatic  1.386  0.020  1.386
 SZD  C13  C12  aromatic  1.388  0.020  1.388
 SZD  C19  C14  aromatic  1.391  0.020  1.391
 SZD  C16  C15  aromatic  1.386  0.020  1.386
 SZD  C11  C12  aromatic  1.387  0.020  1.387
 SZD  C12  S1   single    1.772  0.020  1.772
 SZD  C14  C15  aromatic  1.391  0.020  1.391
 SZD  C14  N2   single    1.416  0.020  1.416
 SZD  O3   S1   double    1.450  0.020  1.450
 SZD  N2   S1   single    1.667  0.020  1.667
 SZD  S1   O2   double    1.450  0.020  1.450
 SZD  N1   H1   single    0.860  0.020  1.020
 SZD  C4   H2   single    0.930  0.020  1.080
 SZD  C6   H3   single    0.930  0.020  1.080
 SZD  C10  H4   single    0.930  0.020  1.080
 SZD  C13  H5   single    0.930  0.020  1.080
 SZD  C15  H6   single    0.930  0.020  1.080
 SZD  C2   H7   single    0.930  0.020  1.080
 SZD  C9   H8   single    0.930  0.020  1.080
 SZD  C11  H9   single    0.930  0.020  1.080
 SZD  N2   H10  single    0.890  0.020  1.040
 SZD  C16  H11  single    0.930  0.020  1.080
 SZD  C18  H12  single    0.930  0.020  1.080
 SZD  C19  H13  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
 SZD  H1   N1   C8   115.09  3.000
 SZD  H1   N1   C7   117.40  3.000
 SZD  C8   N1   C7   126.57  3.000
 SZD  H2   C4   C3   119.36  3.000
 SZD  H2   C4   C5   122.24  3.000
 SZD  C3   C4   C5   118.36  3.000
 SZD  C7   C5   C6   117.59  3.000
 SZD  C7   C5   C4   121.76  3.000
 SZD  C6   C5   C4   120.60  3.000
 SZD  H3   C6   C1   120.35  3.000
 SZD  H3   C6   C5   121.18  3.000
 SZD  C1   C6   C5   118.46  3.000
 SZD  O1   C7   C5   121.10  3.000
 SZD  O1   C7   N1   123.94  3.000
 SZD  C5   C7   N1   114.96  3.000
 SZD  C9   C8   C13  119.33  3.000
 SZD  C13  C8   N1   122.72  3.000
 SZD  C9   C8   N1   117.91  3.000
 SZD  H4   C10  C11  119.83  3.000
 SZD  H4   C10  C9   119.55  3.000
 SZD  C11  C10  C9   120.62  3.000
 SZD  H5   C13  C12  120.34  3.000
 SZD  H5   C13  C8   120.96  3.000
 SZD  C12  C13  C8   118.69  3.000
 SZD  H6   C15  C16  119.67  3.000
 SZD  H6   C15  C14  119.91  3.000
 SZD  C16  C15  C14  120.41  3.000
 SZD  O4   C17  C18  119.03  3.000
 SZD  C18  C17  C16  121.36  3.000
 SZD  O4   C17  C16  119.48  3.000
 SZD  F5   C20  F4   106.83  3.000
 SZD  F4   C20  F3   108.20  3.000
 SZD  F5   C20  F3   108.46  3.000
 SZD  F4   C20  O4   112.60  3.000
 SZD  F5   C20  O4   112.81  3.000
 SZD  F3   C20  O4   107.79  3.000
 SZD  F1   C1   C2   118.27  3.000
 SZD  F1   C1   C6   118.98  3.000
 SZD  C2   C1   C6   122.75  3.000
 SZD  H7   C2   C3   121.44  3.000
 SZD  H7   C2   C1   121.55  3.000
 SZD  C3   C2   C1   117.01  3.000
 SZD  F2   C3   C2   118.48  3.000
 SZD  C2   C3   C4   122.81  3.000
 SZD  F2   C3   C4   118.72  3.000
 SZD  H8   C9   C10  119.60  3.000
 SZD  H8   C9   C8   119.64  3.000
 SZD  C10  C9   C8   120.76  3.000
 SZD  H9   C11  C12  121.56  3.000
 SZD  H9   C11  C10  120.43  3.000
 SZD  C12  C11  C10  118.02  3.000
 SZD  S1   C12  C11  119.02  3.000
 SZD  S1   C12  C13  118.34  3.000
 SZD  C11  C12  C13  122.57  3.000
 SZD  O3   S1   O2   120.66  3.000
 SZD  O2   S1   N2   105.41  3.000
 SZD  O3   S1   N2   107.12  3.000
 SZD  O2   S1   C12  108.99  3.000
 SZD  N2   S1   C12  105.21  3.000
 SZD  O3   S1   C12  108.38  3.000
 SZD  H10  N2   C14  114.19  3.000
 SZD  H10  N2   S1   110.80  3.000
 SZD  C14  N2   S1   119.50  3.000
 SZD  C19  C14  N2   119.89  3.000
 SZD  N2   C14  C15  120.26  3.000
 SZD  C19  C14  C15  119.81  3.000
 SZD  H11  C16  C17  120.89  3.000
 SZD  H11  C16  C15  120.11  3.000
 SZD  C17  C16  C15  118.99  3.000
 SZD  H12  C18  C19  120.10  3.000
 SZD  H12  C18  C17  120.50  3.000
 SZD  C19  C18  C17  119.36  3.000
 SZD  H13  C19  C18  119.60  3.000
 SZD  H13  C19  C14  120.34  3.000
 SZD  C18  C19  C14  120.04  3.000
 SZD  C20  O4   C17  118.30  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
 SZD  CONST_01  C1   C2   C3   C4     0.00   0.0  0
 SZD  CONST_02  C1   C6   C5   C4     0.00   0.0  0
 SZD  CONST_03  C2   C3   C4   C5     0.00   0.0  0
 SZD  CONST_04  C2   C1   C6   C5     0.00   0.0  0
 SZD  CONST_05  C3   C2   C1   C6     0.00   0.0  0
 SZD  CONST_06  C3   C4   C5   C6     0.00   0.0  0
 SZD  CONST_07  C11  C10  C9   C8     0.00   0.0  0
 SZD  CONST_08  C11  C12  C13  C8     0.00   0.0  0
 SZD  CONST_09  C13  C8   C9   C10    0.00   0.0  0
 SZD  CONST_10  C13  C12  C11  C10    0.00   0.0  0
 SZD  CONST_11  C18  C17  C16  C15    0.00   0.0  0
 SZD  CONST_12  C18  C19  C14  C15    0.00   0.0  0
 SZD  CONST_13  C14  C19  C18  C17    0.00   0.0  0
 SZD  CONST_14  C14  C15  C16  C17    0.00   0.0  0
 SZD  CONST_15  C12  C13  C8   C9     0.00   0.0  0
 SZD  CONST_16  C12  C11  C10  C9     0.00   0.0  0
 SZD  CONST_17  C19  C18  C17  C16    0.00   0.0  0
 SZD  CONST_18  C19  C14  C15  C16    0.00   0.0  0
 SZD  CONST_19  C10  C9   C8   N1   180.00   0.0  0
 SZD  CONST_20  C12  C13  C8   N1   180.00   0.0  0
 SZD  CONST_21  F2   C3   C4   C5   180.00   0.0  0
 SZD  CONST_22  F1   C1   C6   C5   180.00   0.0  0
 SZD  CONST_23  C3   C4   C5   C7   180.00   0.0  0
 SZD  CONST_24  C1   C6   C5   C7   180.00   0.0  0
 SZD  CONST_25  S1   C12  C13  C8   180.00   0.0  0
 SZD  CONST_26  S1   C12  C11  C10  180.00   0.0  0
 SZD  CONST_27  O4   C17  C16  C15  180.00   0.0  0
 SZD  CONST_28  F2   C3   C2   C1   180.00   0.0  0
 SZD  CONST_29  F1   C1   C2   C3   180.00   0.0  0
 SZD  CONST_30  C18  C19  C14  N2   180.00   0.0  0
 SZD  CONST_31  C16  C15  C14  N2   180.00   0.0  0
 SZD  CONST_32  O4   C17  C18  C19  180.00   0.0  0
 SZD  CONST_33  H7   C2   C3   C4   180.00   0.0  0
 SZD  CONST_34  H3   C6   C5   C4   180.00   0.0  0
 SZD  CONST_35  H2   C4   C5   C6   180.00   0.0  0
 SZD  CONST_36  H4   C10  C9   C8   180.00   0.0  0
 SZD  CONST_37  H8   C9   C8   C13  180.00   0.0  0
 SZD  CONST_38  H9   C11  C12  C13  180.00   0.0  0
 SZD  CONST_39  H13  C19  C14  C15  180.00   0.0  0
 SZD  CONST_40  H6   C15  C16  C17  180.00   0.0  0
 SZD  CONST_41  H5   C13  C8   C9   180.00   0.0  0
 SZD  CONST_42  H12  C18  C19  C14  180.00   0.0  0
 SZD  CONST_43  H11  C16  C15  C14  180.00   0.0  0
 SZD  CONST_44  C8   N1   C7   C5   180.00   0.0  0
 SZD  CONST_51  O1   C7   N1   C8     0.00   0.0  0
 SZD  Var_01    C4   C5   C7   N1    32.70  30.0  2
 SZD  Var_02    O3   S1   C12  C13   27.35  30.0  2
 SZD  Var_03    C18  C17  O4   C20  -94.07  30.0  2
 SZD  Var_04    C14  N2   S1   C12   64.19  30.0  2
 SZD  Var_05    F3   C20  O4   C17  178.11  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
 SZD  plan-1  C4   0.020
 SZD  plan-1  C5   0.020
 SZD  plan-1  C6   0.020
 SZD  plan-1  C7   0.020
 SZD  plan-1  C1   0.020
 SZD  plan-1  C2   0.020
 SZD  plan-1  C3   0.020
 SZD  plan-1  F1   0.020
 SZD  plan-1  F2   0.020
 SZD  plan-1  H2   0.020
 SZD  plan-1  H3   0.020
 SZD  plan-1  H7   0.020
 SZD  plan-2  N1   0.020
 SZD  plan-2  C8   0.020
 SZD  plan-2  C10  0.020
 SZD  plan-2  C13  0.020
 SZD  plan-2  C9   0.020
 SZD  plan-2  C11  0.020
 SZD  plan-2  C12  0.020
 SZD  plan-2  S1   0.020
 SZD  plan-2  H4   0.020
 SZD  plan-2  H5   0.020
 SZD  plan-2  H8   0.020
 SZD  plan-2  H9   0.020
 SZD  plan-3  C15  0.020
 SZD  plan-3  C17  0.020
 SZD  plan-3  N2   0.020
 SZD  plan-3  C14  0.020
 SZD  plan-3  C16  0.020
 SZD  plan-3  C18  0.020
 SZD  plan-3  C19  0.020
 SZD  plan-3  H6   0.020
 SZD  plan-3  H11  0.020
 SZD  plan-3  H12  0.020
 SZD  plan-3  H13  0.020
 SZD  plan-3  O4   0.020
 SZD  plan-4  N1   0.020
 SZD  plan-4  C5   0.020
 SZD  plan-4  C7   0.020
 SZD  plan-4  C8   0.020
 SZD  plan-4  O1   0.020
 SZD  plan-4  H1   0.020
 SZD  plan-5  S1   0.020
 SZD  plan-5  N2   0.020
 SZD  plan-5  C14  0.020
 SZD  plan-5  H10  0.020

