# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 03:36:53 2022
#   Inital geometry file: a 122 line input string
#   Ligand name: 3,5-bis(fluoranyl)-~{N}-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(N[S](=O)(=O)c2cccc(NC(=O)c3cc(F)cc(F)c3)c2)cc1
#
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
 SEV  SEV  3,5-bis(fluoranyl)-~{N}-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide  ligand  45  29  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SEV
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
 SEV  C4   C  CR16  0  -0.346  24.3304  -42.4551   7.7879
 SEV  C14  C  C     0   0.558  23.7197  -37.9363   5.8792
 SEV  C5   C  CR16  0  -0.228  23.7279  -42.1751   8.9982
 SEV  C6   C  CR6   0   0.205  22.4013  -41.7554   9.0425
 SEV  C11  C  CR16  0  -0.333  20.4929  -37.2923   7.5412
 SEV  C7   C  CH3   0  -0.437  23.6371  -42.4127   4.2254
 SEV  C8   C  CR6   0  -0.183  21.5146  -38.7715   9.6085
 SEV  C9   C  CR16  0  -0.284  22.3103  -38.5494   8.4915
 SEV  C10  C  CR6   0   0.399  21.7850  -37.8140   7.4309
 SEV  C12  C  CR16  0  -0.231  19.7318  -37.5119   8.6739
 SEV  C13  C  CR16  0  -0.261  20.2286  -38.2701   9.7240
 SEV  N1   N  NC1   0  -0.792  21.8179  -41.4015  10.2911
 SEV  N2   N  NH1   0  -0.771  22.4659  -37.5626   6.2380
 SEV  C3   C  CR6   0   0.389  23.6132  -42.3350   6.5946
 SEV  C1   C  CR16  0  -0.239  21.6837  -41.6536   7.8593
 SEV  C2   C  CR16  0  -0.381  22.2737  -41.9531   6.6391
 SEV  O1   O  O2    0  -0.465  24.2880  -42.6082   5.4648
 SEV  S1   S  S     0   1.354  22.1345  -39.8640  10.8604
 SEV  O2   O  OS    0  -0.638  23.5775  -39.7228  10.9151
 SEV  O3   O  OS    0  -0.645  21.3388  -39.7082  12.0641
 SEV  C15  C  CR6   0  -0.006  24.1681  -37.4606   4.5292
 SEV  O4   O  O     0  -0.442  24.4519  -38.6173   6.5720
 SEV  C16  C  CR16  0  -0.444  25.2176  -38.1524   3.9305
 SEV  C17  C  CR6   0   0.575  25.6665  -37.7326   2.6952
 SEV  C18  C  CR16  0  -0.552  25.1198  -36.6533   2.0270
 SEV  C19  C  CR6   0   0.576  24.0859  -35.9883   2.6545
 SEV  C20  C  CR16  0  -0.477  23.6015  -36.3589   3.8936
 SEV  F1   F  F     0  -0.302  23.5342  -34.9398   2.0378
 SEV  F2   F  F     0  -0.302  26.6732  -38.3909   2.1125
 SEV  H1   H  HCR6  0   0.266  25.3656  -42.7709   7.7572
 SEV  H2   H  HCR6  0   0.265  24.2905  -42.2794   9.9158
 SEV  H3   H  HCR6  0   0.287  20.0787  -36.7076   6.7282
 SEV  H4   H  HCH3  0   0.260  24.3620  -42.6599   3.4539
 SEV  H5   H  HCH3  0   0.229  22.7672  -43.0644   4.1109
 SEV  H6   H  HCH3  0   0.229  23.3210  -41.3744   4.0916
 SEV  H7   H  HCR6  0   0.313  23.3090  -38.9495   8.4439
 SEV  H8   H  HCR6  0   0.276  18.7376  -37.0907   8.7362
 SEV  H9   H  HCR6  0   0.283  19.6236  -38.4551  10.6006
 SEV  H10  H  HNC1  0   0.417  20.8268  -41.6149  10.3678
 SEV  H11  H  HNH1  0   0.433  21.9152  -37.0826   5.5424
 SEV  H12  H  HCR6  0   0.272  20.6512  -41.3261   7.8817
 SEV  H13  H  HCR6  0   0.282  21.6802  -41.8599   5.7402
 SEV  H14  H  HCR6  0   0.290  25.6734  -39.0040   4.4172
 SEV  H15  H  HCR6  0   0.313  25.4881  -36.3414   1.0583
 SEV  H16  H  HCR6  0   0.287  22.8170  -35.7623   4.3411

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
 SEV  F1   C19  single    1.336  0.020  1.336
 SEV  C18  C19  aromatic  1.380  0.020  1.380
 SEV  C18  C17  aromatic  1.382  0.020  1.382
 SEV  F2   C17  single    1.336  0.020  1.336
 SEV  C19  C20  aromatic  1.381  0.020  1.381
 SEV  C17  C16  aromatic  1.380  0.020  1.380
 SEV  C20  C15  aromatic  1.392  0.020  1.392
 SEV  C16  C15  aromatic  1.392  0.020  1.392
 SEV  C15  C14  single    1.500  0.020  1.500
 SEV  C7   O1   single    1.413  0.020  1.413
 SEV  C14  N2   single    1.357  0.020  1.357
 SEV  C14  O4   double    1.217  0.020  1.217
 SEV  N2   C10  single    1.396  0.020  1.396
 SEV  O1   C3   single    1.344  0.020  1.344
 SEV  C11  C10  aromatic  1.398  0.020  1.398
 SEV  C11  C12  aromatic  1.382  0.020  1.382
 SEV  C10  C9   aromatic  1.393  0.020  1.393
 SEV  C3   C4   aromatic  1.398  0.020  1.398
 SEV  C3   C2   aromatic  1.394  0.020  1.394
 SEV  C4   C5   aromatic  1.381  0.020  1.381
 SEV  C2   C1   aromatic  1.388  0.020  1.388
 SEV  C12  C13  aromatic  1.387  0.020  1.387
 SEV  C9   C8   aromatic  1.389  0.020  1.389
 SEV  C5   C6   aromatic  1.392  0.020  1.392
 SEV  C1   C6   aromatic  1.388  0.020  1.388
 SEV  C13  C8   aromatic  1.385  0.020  1.385
 SEV  C8   S1   single    1.773  0.020  1.773
 SEV  C6   N1   single    1.423  0.020  1.423
 SEV  O2   S1   double    1.451  0.020  1.451
 SEV  N1   S1   single    1.670  0.020  1.670
 SEV  S1   O3   double    1.451  0.020  1.451
 SEV  C4   H1   single    0.930  0.020  1.080
 SEV  C5   H2   single    0.930  0.020  1.080
 SEV  C11  H3   single    0.930  0.020  1.080
 SEV  C7   H4   single    0.970  0.020  1.090
 SEV  C7   H5   single    0.970  0.020  1.090
 SEV  C7   H6   single    0.970  0.020  1.090
 SEV  C9   H7   single    0.930  0.020  1.080
 SEV  C12  H8   single    0.930  0.020  1.080
 SEV  C13  H9   single    0.930  0.020  1.080
 SEV  N1   H10  single    0.890  0.020  1.040
 SEV  N2   H11  single    0.860  0.020  1.020
 SEV  C1   H12  single    0.930  0.020  1.080
 SEV  C2   H13  single    0.930  0.020  1.080
 SEV  C16  H14  single    0.930  0.020  1.080
 SEV  C18  H15  single    0.930  0.020  1.080
 SEV  C20  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
 SEV  H1   C4   C3   119.44  3.000
 SEV  H1   C4   C5   120.09  3.000
 SEV  C3   C4   C5   120.47  3.000
 SEV  O4   C14  C15  120.68  3.000
 SEV  O4   C14  N2   124.04  3.000
 SEV  C15  C14  N2   115.28  3.000
 SEV  H2   C5   C6   119.86  3.000
 SEV  H2   C5   C4   119.81  3.000
 SEV  C6   C5   C4   120.33  3.000
 SEV  C1   C6   N1   121.19  3.000
 SEV  N1   C6   C5   119.58  3.000
 SEV  C1   C6   C5   119.20  3.000
 SEV  H3   C11  C12  119.34  3.000
 SEV  H3   C11  C10  119.70  3.000
 SEV  C12  C11  C10  120.96  3.000
 SEV  H6   C7   H5   108.86  3.000
 SEV  H6   C7   H4   108.77  3.000
 SEV  H5   C7   H4   108.71  3.000
 SEV  H6   C7   O1   111.82  3.000
 SEV  H5   C7   O1   112.08  3.000
 SEV  H4   C7   O1   106.49  3.000
 SEV  S1   C8   C13  119.25  3.000
 SEV  S1   C8   C9   117.77  3.000
 SEV  C13  C8   C9   122.75  3.000
 SEV  H7   C9   C10  120.79  3.000
 SEV  H7   C9   C8   120.49  3.000
 SEV  C10  C9   C8   118.71  3.000
 SEV  N2   C10  C9   124.16  3.000
 SEV  C9   C10  C11  119.04  3.000
 SEV  N2   C10  C11  116.81  3.000
 SEV  H8   C12  C13  119.90  3.000
 SEV  H8   C12  C11  119.44  3.000
 SEV  C13  C12  C11  120.66  3.000
 SEV  H9   C13  C12  120.46  3.000
 SEV  H9   C13  C8   121.69  3.000
 SEV  C12  C13  C8   117.85  3.000
 SEV  H10  N1   S1   110.63  3.000
 SEV  H10  N1   C6   114.44  3.000
 SEV  S1   N1   C6   116.77  3.000
 SEV  H11  N2   C10  114.12  3.000
 SEV  H11  N2   C14  116.95  3.000
 SEV  C10  N2   C14  128.83  3.000
 SEV  O1   C3   C2   124.41  3.000
 SEV  C2   C3   C4   119.32  3.000
 SEV  O1   C3   C4   116.27  3.000
 SEV  H12  C1   C2   119.24  3.000
 SEV  H12  C1   C6   119.83  3.000
 SEV  C2   C1   C6   120.93  3.000
 SEV  H13  C2   C1   118.62  3.000
 SEV  H13  C2   C3   121.64  3.000
 SEV  C1   C2   C3   119.72  3.000
 SEV  C3   O1   C7   118.54  3.000
 SEV  O3   S1   O2   120.24  3.000
 SEV  O3   S1   N1   106.12  3.000
 SEV  O2   S1   N1   106.92  3.000
 SEV  O3   S1   C8   109.13  3.000
 SEV  N1   S1   C8   105.09  3.000
 SEV  O2   S1   C8   108.32  3.000
 SEV  C20  C15  C16  120.24  3.000
 SEV  C16  C15  C14  117.05  3.000
 SEV  C20  C15  C14  122.69  3.000
 SEV  H14  C16  C17  120.36  3.000
 SEV  H14  C16  C15  121.02  3.000
 SEV  C17  C16  C15  118.62  3.000
 SEV  F2   C17  C18  118.15  3.000
 SEV  F2   C17  C16  119.05  3.000
 SEV  C18  C17  C16  122.80  3.000
 SEV  H15  C18  C19  121.53  3.000
 SEV  H15  C18  C17  121.54  3.000
 SEV  C19  C18  C17  116.92  3.000
 SEV  F1   C19  C20  118.69  3.000
 SEV  C20  C19  C18  122.78  3.000
 SEV  F1   C19  C18  118.54  3.000
 SEV  H16  C20  C19  118.51  3.000
 SEV  H16  C20  C15  122.84  3.000
 SEV  C19  C20  C15  118.63  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
 SEV  CONST_01  C1   C2   C3   C4     0.00   0.0  0
 SEV  CONST_02  C1   C6   C5   C4     0.00   0.0  0
 SEV  CONST_03  C2   C3   C4   C5     0.00   0.0  0
 SEV  CONST_04  C2   C1   C6   C5     0.00   0.0  0
 SEV  CONST_05  C3   C4   C5   C6     0.00   0.0  0
 SEV  CONST_06  C3   C2   C1   C6     0.00   0.0  0
 SEV  CONST_07  C8   C9   C10  C11    0.00   0.0  0
 SEV  CONST_08  C8   C13  C12  C11    0.00   0.0  0
 SEV  CONST_09  C12  C11  C10  C9     0.00   0.0  0
 SEV  CONST_10  C12  C13  C8   C9     0.00   0.0  0
 SEV  CONST_11  C13  C12  C11  C10    0.00   0.0  0
 SEV  CONST_12  C13  C8   C9   C10    0.00   0.0  0
 SEV  CONST_13  C18  C19  C20  C15    0.00   0.0  0
 SEV  CONST_14  C18  C17  C16  C15    0.00   0.0  0
 SEV  CONST_15  C19  C18  C17  C16    0.00   0.0  0
 SEV  CONST_16  C19  C20  C15  C16    0.00   0.0  0
 SEV  CONST_17  C20  C19  C18  C17    0.00   0.0  0
 SEV  CONST_18  C20  C15  C16  C17    0.00   0.0  0
 SEV  CONST_19  N1   C6   C5   C4   180.00   0.0  0
 SEV  CONST_20  C19  C20  C15  C14  180.00   0.0  0
 SEV  CONST_21  C17  C16  C15  C14  180.00   0.0  0
 SEV  CONST_22  O1   C3   C4   C5   180.00   0.0  0
 SEV  CONST_23  N2   C10  C9   C8   180.00   0.0  0
 SEV  CONST_24  S1   C8   C9   C10  180.00   0.0  0
 SEV  CONST_25  N2   C10  C11  C12  180.00   0.0  0
 SEV  CONST_26  S1   C8   C13  C12  180.00   0.0  0
 SEV  CONST_27  C2   C1   C6   N1   180.00   0.0  0
 SEV  CONST_28  O1   C3   C2   C1   180.00   0.0  0
 SEV  CONST_29  F1   C19  C20  C15  180.00   0.0  0
 SEV  CONST_30  F2   C17  C16  C15  180.00   0.0  0
 SEV  CONST_31  F1   C19  C18  C17  180.00   0.0  0
 SEV  CONST_32  F2   C17  C18  C19  180.00   0.0  0
 SEV  CONST_33  H13  C2   C3   C4   180.00   0.0  0
 SEV  CONST_34  H12  C1   C6   C5   180.00   0.0  0
 SEV  CONST_35  H1   C4   C5   C6   180.00   0.0  0
 SEV  CONST_36  H7   C9   C10  C11  180.00   0.0  0
 SEV  CONST_37  H9   C13  C12  C11  180.00   0.0  0
 SEV  CONST_38  H8   C12  C13  C8   180.00   0.0  0
 SEV  CONST_39  H3   C11  C10  C9   180.00   0.0  0
 SEV  CONST_40  H2   C5   C4   C3   180.00   0.0  0
 SEV  CONST_41  H15  C18  C17  C16  180.00   0.0  0
 SEV  CONST_42  H16  C20  C15  C16  180.00   0.0  0
 SEV  CONST_43  H14  C16  C17  C18  180.00   0.0  0
 SEV  CONST_44  C15  C14  N2   C10  180.00   0.0  0
 SEV  CONST_45  C11  C10  N2   C14  180.00   0.0  0
 SEV  CONST_46  C9   C10  N2   C14    0.00   0.0  0
 SEV  CONST_50  H11  N2   C10  C11    0.00   0.0  0
 SEV  CONST_51  O4   C14  N2   C10    0.00   0.0  0
 SEV  Var_01    C8   S1   N1   C6    59.30  30.0  3
 SEV  Var_02    C2   C3   O1   C7     4.52  30.0  2
 SEV  Var_03    O2   S1   C8   C9    33.40  30.0  2
 SEV  Var_04    C20  C15  C14  N2    22.34  30.0  3
 SEV  Var_05    H4   C7   O1   C3   178.27  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
 SEV  plan-1  C11  0.020
 SEV  plan-1  C8   0.020
 SEV  plan-1  C9   0.020
 SEV  plan-1  C10  0.020
 SEV  plan-1  C12  0.020
 SEV  plan-1  C13  0.020
 SEV  plan-1  N2   0.020
 SEV  plan-1  S1   0.020
 SEV  plan-1  H3   0.020
 SEV  plan-1  H7   0.020
 SEV  plan-1  H8   0.020
 SEV  plan-1  H9   0.020
 SEV  plan-2  C4   0.020
 SEV  plan-2  C5   0.020
 SEV  plan-2  C6   0.020
 SEV  plan-2  N1   0.020
 SEV  plan-2  C3   0.020
 SEV  plan-2  C1   0.020
 SEV  plan-2  C2   0.020
 SEV  plan-2  O1   0.020
 SEV  plan-2  H1   0.020
 SEV  plan-2  H2   0.020
 SEV  plan-2  H12  0.020
 SEV  plan-2  H13  0.020
 SEV  plan-3  C14  0.020
 SEV  plan-3  C15  0.020
 SEV  plan-3  C16  0.020
 SEV  plan-3  C17  0.020
 SEV  plan-3  C18  0.020
 SEV  plan-3  C19  0.020
 SEV  plan-3  C20  0.020
 SEV  plan-3  F1   0.020
 SEV  plan-3  F2   0.020
 SEV  plan-3  H14  0.020
 SEV  plan-3  H15  0.020
 SEV  plan-3  H16  0.020
 SEV  plan-4  C14  0.020
 SEV  plan-4  C10  0.020
 SEV  plan-4  N2   0.020
 SEV  plan-4  C15  0.020
 SEV  plan-4  O4   0.020
 SEV  plan-4  H11  0.020
 SEV  plan-5  C6   0.020
 SEV  plan-5  N1   0.020
 SEV  plan-5  S1   0.020
 SEV  plan-5  H10  0.020

