# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 06:59:45 2022
#   Inital geometry file: a 122 line input string
#   Ligand name: 3,5-bis(fluoranyl)-~{N}-[3-[(2-fluoranyl-4-methoxy-phenyl)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)c(F)c1
#
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
 SJD  SJD  "3,5-bis(fluoranyl)-~{N}-[3-[(2-fluoranyl-4-methoxy-phenyl)sulfamoyl]phenyl]benzamide"
  ligand  45  30  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_SJD
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
 SJD  N1   N  NC1   0  -0.788  22.1086  -41.5136  10.2385
 SJD  C4   C  CR16  0  -0.234  24.0379  -42.5306   9.1519
 SJD  C5   C  CR16  0  -0.547  22.7465  -42.4822   6.6914
 SJD  C6   C  CR6   0   0.598  22.1306  -42.0154   7.8361
 SJD  C7   C  CR6   0   0.034  22.7423  -42.0239   9.0808
 SJD  C8   C  CR6   0  -0.186  21.8659  -38.9688   9.2825
 SJD  C10  C  CR6   0   0.404  22.2502  -38.1201   7.0790
 SJD  C13  C  CR16  0  -0.442  25.6304  -38.6786   3.5861
 SJD  C15  C  CR16  0  -0.551  26.1133  -36.8262   2.0971
 SJD  C17  C  CR16  0  -0.465  24.6884  -36.4967   4.0302
 SJD  C20  C  CR16  0  -0.256  20.5571  -38.5145   9.2828
 SJD  C1   C  CH3   0  -0.441  24.1771  -43.3641   4.4500
 SJD  O1   O  O2    0  -0.459  24.7557  -43.4151   5.7405
 SJD  C2   C  CR6   0   0.410  24.0515  -42.9608   6.7838
 SJD  C3   C  CR16  0  -0.358  24.6918  -42.9862   8.0269
 SJD  F1   F  F     0  -0.303  20.8836  -41.5409   7.7341
 SJD  S1   S  S     0   1.363  22.4400  -39.9323  10.6543
 SJD  C9   C  CR16  0  -0.292  22.7275  -38.7793   8.2105
 SJD  N2   N  NH1   0  -0.762  23.0299  -37.8564   5.9511
 SJD  C11  C  C     0   0.541  24.2156  -38.4166   5.5972
 SJD  C12  C  CR6   0  -0.014  24.8375  -37.8395   4.3635
 SJD  C14  C  CR6   0   0.569  26.2398  -38.1530   2.4655
 SJD  F2   F  F     0  -0.302  26.9917  -38.9513   1.7013
 SJD  C16  C  CR6   0   0.571  25.3330  -36.0230   2.9042
 SJD  F3   F  F     0  -0.302  25.2040  -34.7313   2.5884
 SJD  O2   O  O     0  -0.438  24.7576  -39.3183   6.2062
 SJD  C18  C  CR16  0  -0.327  20.9333  -37.6551   7.0676
 SJD  C19  C  CR16  0  -0.231  20.1033  -37.8441   8.1577
 SJD  O3   O  OS    0  -0.636  23.8838  -39.8105  10.7218
 SJD  O4   O  OS    0  -0.642  21.6243  -39.6467  11.8194
 SJD  H1   H  HNC1  0   0.420  21.1222  -41.7329  10.3426
 SJD  H2   H  HCR6  0   0.277  24.5350  -42.5620  10.1118
 SJD  H3   H  HCR6  0   0.303  22.2021  -42.4457   5.7573
 SJD  H5   H  HCR6  0   0.312  26.6083  -36.4342   1.2181
 SJD  H6   H  HCR6  0   0.294  24.1156  -35.8094   4.6393
 SJD  H7   H  HCR6  0   0.284  19.9025  -38.6726  10.1285
 SJD  H8   H  HCH3  0   0.265  24.9201  -43.7624   3.7643
 SJD  H9   H  HCH3  0   0.234  23.2735  -43.9753   4.3852
 SJD  H10  H  HCH3  0   0.234  23.9361  -42.3396   4.1546
 SJD  H11  H  HCR6  0   0.272  25.7012  -43.3690   8.1005
 SJD  H12  H  HCR6  0   0.308  23.7455  -39.1295   8.2603
 SJD  H13  H  HNH1  0   0.430  22.6016  -37.2371   5.2787
 SJD  H14  H  HCR6  0   0.287  20.5559  -37.1355   6.1949
 SJD  H15  H  HCR6  0   0.277  19.0898  -37.4681   8.1264
 SJD  H4   H  HCR6  0   0.292  25.7624  -39.7212   3.8434

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
 SJD  F3   C16  single    1.336  0.020  1.336
 SJD  C15  C16  aromatic  1.380  0.020  1.380
 SJD  C15  C14  aromatic  1.383  0.020  1.383
 SJD  F2   C14  single    1.337  0.020  1.337
 SJD  C16  C17  aromatic  1.381  0.020  1.381
 SJD  C14  C13  aromatic  1.380  0.020  1.380
 SJD  C17  C12  aromatic  1.392  0.020  1.392
 SJD  C13  C12  aromatic  1.392  0.020  1.392
 SJD  C12  C11  single    1.497  0.020  1.497
 SJD  C1   O1   single    1.415  0.020  1.415
 SJD  O1   C2   single    1.338  0.020  1.338
 SJD  C11  N2   single    1.358  0.020  1.358
 SJD  C11  O2   double    1.216  0.020  1.216
 SJD  N2   C10  single    1.396  0.020  1.396
 SJD  C2   C3   aromatic  1.399  0.020  1.399
 SJD  C2   C5   aromatic  1.393  0.020  1.393
 SJD  C18  C10  aromatic  1.397  0.020  1.397
 SJD  C18  C19  aromatic  1.383  0.020  1.383
 SJD  C10  C9   aromatic  1.394  0.020  1.394
 SJD  C3   C4   aromatic  1.379  0.020  1.379
 SJD  C5   C6   aromatic  1.381  0.020  1.381
 SJD  C19  C20  aromatic  1.386  0.020  1.386
 SJD  C9   C8   aromatic  1.388  0.020  1.388
 SJD  C4   C7   aromatic  1.393  0.020  1.393
 SJD  C6   C7   aromatic  1.387  0.020  1.387
 SJD  C6   F1   single    1.338  0.020  1.338
 SJD  C20  C8   aromatic  1.385  0.020  1.385
 SJD  C8   S1   single    1.772  0.020  1.772
 SJD  C7   N1   single    1.415  0.020  1.415
 SJD  O3   S1   double    1.451  0.020  1.451
 SJD  N1   S1   single    1.668  0.020  1.668
 SJD  S1   O4   double    1.451  0.020  1.451
 SJD  N1   H1   single    0.890  0.020  1.040
 SJD  C4   H2   single    0.930  0.020  1.080
 SJD  C5   H3   single    0.930  0.020  1.080
 SJD  C13  H4   single    0.930  0.020  1.080
 SJD  C15  H5   single    0.930  0.020  1.080
 SJD  C17  H6   single    0.930  0.020  1.080
 SJD  C20  H7   single    0.930  0.020  1.080
 SJD  C1   H8   single    0.970  0.020  1.090
 SJD  C1   H9   single    0.970  0.020  1.090
 SJD  C1   H10  single    0.970  0.020  1.090
 SJD  C3   H11  single    0.930  0.020  1.080
 SJD  C9   H12  single    0.930  0.020  1.080
 SJD  N2   H13  single    0.860  0.020  1.020
 SJD  C18  H14  single    0.930  0.020  1.080
 SJD  C19  H15  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
 SJD  H1   N1   S1   111.84  3.000
 SJD  H1   N1   C7   116.16  3.000
 SJD  S1   N1   C7   117.18  3.000
 SJD  H2   C4   C3   119.78  3.000
 SJD  H2   C4   C7   118.91  3.000
 SJD  C3   C4   C7   121.31  3.000
 SJD  H3   C5   C2   122.70  3.000
 SJD  H3   C5   C6   118.68  3.000
 SJD  C2   C5   C6   118.61  3.000
 SJD  F1   C6   C7   118.79  3.000
 SJD  F1   C6   C5   118.18  3.000
 SJD  C7   C6   C5   123.03  3.000
 SJD  C6   C7   C4   117.27  3.000
 SJD  C6   C7   N1   122.31  3.000
 SJD  C4   C7   N1   120.40  3.000
 SJD  C9   C8   S1   118.09  3.000
 SJD  S1   C8   C20  118.96  3.000
 SJD  C9   C8   C20  122.80  3.000
 SJD  C18  C10  N2   117.19  3.000
 SJD  C18  C10  C9   119.15  3.000
 SJD  N2   C10  C9   123.64  3.000
 SJD  H4   C13  C14  120.43  3.000
 SJD  H4   C13  C12  121.16  3.000
 SJD  C14  C13  C12  118.41  3.000
 SJD  H5   C15  C16  121.51  3.000
 SJD  H5   C15  C14  121.47  3.000
 SJD  C16  C15  C14  117.02  3.000
 SJD  H6   C17  C16  119.20  3.000
 SJD  H6   C17  C12  122.32  3.000
 SJD  C16  C17  C12  118.44  3.000
 SJD  H7   C20  C19  120.49  3.000
 SJD  H7   C20  C8   121.62  3.000
 SJD  C19  C20  C8   117.88  3.000
 SJD  H10  C1   H9   109.02  3.000
 SJD  H10  C1   H8   108.88  3.000
 SJD  H9   C1   H8   108.84  3.000
 SJD  H10  C1   O1   111.74  3.000
 SJD  H9   C1   O1   111.84  3.000
 SJD  H8   C1   O1   106.42  3.000
 SJD  C2   O1   C1   118.92  3.000
 SJD  C3   C2   O1   116.48  3.000
 SJD  C3   C2   C5   119.61  3.000
 SJD  O1   C2   C5   123.91  3.000
 SJD  H11  C3   C2   119.60  3.000
 SJD  H11  C3   C4   120.26  3.000
 SJD  C2   C3   C4   120.14  3.000
 SJD  O4   S1   O3   120.38  3.000
 SJD  O4   S1   C8   109.42  3.000
 SJD  O3   S1   C8   108.23  3.000
 SJD  O4   S1   N1   105.97  3.000
 SJD  O3   S1   N1   106.80  3.000
 SJD  C8   S1   N1   104.96  3.000
 SJD  H12  C9   C10  120.97  3.000
 SJD  H12  C9   C8   120.41  3.000
 SJD  C10  C9   C8   118.61  3.000
 SJD  H13  N2   C11  116.74  3.000
 SJD  H13  N2   C10  114.64  3.000
 SJD  C11  N2   C10  128.31  3.000
 SJD  O2   C11  C12  120.89  3.000
 SJD  O2   C11  N2   124.38  3.000
 SJD  C12  C11  N2   114.73  3.000
 SJD  C11  C12  C17  121.65  3.000
 SJD  C11  C12  C13  117.68  3.000
 SJD  C17  C12  C13  120.59  3.000
 SJD  F2   C14  C15  118.18  3.000
 SJD  F2   C14  C13  119.03  3.000
 SJD  C15  C14  C13  122.79  3.000
 SJD  F3   C16  C17  118.64  3.000
 SJD  C17  C16  C15  122.74  3.000
 SJD  F3   C16  C15  118.62  3.000
 SJD  H14  C18  C19  119.43  3.000
 SJD  H14  C18  C10  119.65  3.000
 SJD  C19  C18  C10  120.92  3.000
 SJD  H15  C19  C18  119.47  3.000
 SJD  H15  C19  C20  119.90  3.000
 SJD  C18  C19  C20  120.62  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
 SJD  CONST_01  C5   C2   C3   C4      0.00   0.0  0
 SJD  CONST_02  C5   C6   C7   C4      0.00   0.0  0
 SJD  CONST_03  C3   C2   C5   C6      0.00   0.0  0
 SJD  CONST_04  C3   C4   C7   C6      0.00   0.0  0
 SJD  CONST_05  C2   C3   C4   C7      0.00   0.0  0
 SJD  CONST_06  C2   C5   C6   C7      0.00   0.0  0
 SJD  CONST_07  C18  C10  C9   C8      0.00   0.0  0
 SJD  CONST_08  C18  C19  C20  C8      0.00   0.0  0
 SJD  CONST_09  C20  C19  C18  C10     0.00   0.0  0
 SJD  CONST_10  C20  C8   C9   C10     0.00   0.0  0
 SJD  CONST_11  C16  C15  C14  C13     0.00   0.0  0
 SJD  CONST_12  C16  C17  C12  C13     0.00   0.0  0
 SJD  CONST_13  C12  C17  C16  C15     0.00   0.0  0
 SJD  CONST_14  C12  C13  C14  C15     0.00   0.0  0
 SJD  CONST_15  C14  C15  C16  C17     0.00   0.0  0
 SJD  CONST_16  C14  C13  C12  C17     0.00   0.0  0
 SJD  CONST_17  C19  C18  C10  C9      0.00   0.0  0
 SJD  CONST_18  C19  C20  C8   C9      0.00   0.0  0
 SJD  CONST_19  C3   C4   C7   N1    180.00   0.0  0
 SJD  CONST_20  C5   C6   C7   N1    180.00   0.0  0
 SJD  CONST_21  O1   C2   C3   C4    180.00   0.0  0
 SJD  CONST_22  F1   C6   C7   C4    180.00   0.0  0
 SJD  CONST_23  O1   C2   C5   C6    180.00   0.0  0
 SJD  CONST_24  N2   C10  C9   C8    180.00   0.0  0
 SJD  CONST_25  S1   C8   C9   C10   180.00   0.0  0
 SJD  CONST_26  F1   C6   C5   C2    180.00   0.0  0
 SJD  CONST_27  C19  C20  C8   S1    180.00   0.0  0
 SJD  CONST_28  C19  C18  C10  N2    180.00   0.0  0
 SJD  CONST_29  C16  C17  C12  C11   180.00   0.0  0
 SJD  CONST_30  C14  C13  C12  C11   180.00   0.0  0
 SJD  CONST_31  F3   C16  C17  C12   180.00   0.0  0
 SJD  CONST_32  F2   C14  C13  C12   180.00   0.0  0
 SJD  CONST_33  F3   C16  C15  C14   180.00   0.0  0
 SJD  CONST_34  C16  C15  C14  F2    180.00   0.0  0
 SJD  CONST_35  H11  C3   C2   C5    180.00   0.0  0
 SJD  CONST_36  H2   C4   C7   C6    180.00   0.0  0
 SJD  CONST_37  H11  C3   C4   C7    180.00   0.0  0
 SJD  CONST_38  H3   C5   C6   C7    180.00   0.0  0
 SJD  CONST_39  H15  C19  C20  C8    180.00   0.0  0
 SJD  CONST_40  H15  C19  C18  C10   180.00   0.0  0
 SJD  CONST_41  H5   C15  C14  C13   180.00   0.0  0
 SJD  CONST_42  H6   C17  C12  C13   180.00   0.0  0
 SJD  CONST_43  H6   C17  C16  C15   180.00   0.0  0
 SJD  CONST_44  H4   C13  C14  C15   180.00   0.0  0
 SJD  CONST_45  H5   C15  C16  C17   180.00   0.0  0
 SJD  CONST_46  H4   C13  C12  C17   180.00   0.0  0
 SJD  CONST_47  H14  C18  C19  C20   180.00   0.0  0
 SJD  CONST_48  H12  C9   C8   C20   180.00   0.0  0
 SJD  CONST_49  H2   C4   C3   C2    180.00   0.0  0
 SJD  CONST_50  H3   C5   C2   C3    180.00   0.0  0
 SJD  CONST_51  H14  C18  C10  C9    180.00   0.0  0
 SJD  CONST_52  H7   C20  C8   C9    180.00   0.0  0
 SJD  CONST_53  H12  C9   C10  C18   180.00   0.0  0
 SJD  CONST_54  H7   C20  C19  C18   180.00   0.0  0
 SJD  CONST_55  C12  C11  N2   C10   180.00   0.0  0
 SJD  CONST_59  C18  C10  N2   C11   180.00   0.0  0
 SJD  CONST_62  H13  N2   C10  C9    180.00   0.0  0
 SJD  CONST_63  H13  N2   C10  C18     0.00   0.0  0
 SJD  CONST_64  O2   C11  N2   C10     0.00   0.0  0
 SJD  CONST_65  H13  N2   C11  C12     0.00   0.0  0
 SJD  CONST_66  H13  N2   C11  O2    180.00   0.0  0
 SJD  Var_01    C9   C8   S1   N1    -85.88  30.0  2
 SJD  Var_02    C20  C8   S1   N1     89.88  30.0  2
 SJD  Var_03    C1   O1   C2   C5      2.69  30.0  2
 SJD  Var_04    C8   S1   N1   C7     61.50  30.0  3
 SJD  Var_05    N2   C11  C12  C13  -150.08  30.0  2
 SJD  Var_06    O2   C11  C12  C13    29.73  30.0  2
 SJD  Var_07    N2   C11  C12  C17    32.98  30.0  2
 SJD  Var_08    O2   C11  C12  C17  -147.21  30.0  2
 SJD  Var_09    O3   S1   C8   C20  -156.36  30.0  2
 SJD  Var_10    O4   S1   C8   C20   -23.46  30.0  2
 SJD  Var_11    C3   C2   O1   C1   -177.55  30.0  2
 SJD  Var_12    O3   S1   C8   C9     27.88  30.0  2
 SJD  Var_13    O4   S1   C8   C9    160.79  30.0  2
 SJD  Var_14    O3   S1   N1   C7    -53.26  30.0  3
 SJD  Var_15    O4   S1   N1   C7    177.25  30.0  3
 SJD  Var_16    H1   N1   S1   C8    -76.20  30.0  1
 SJD  Var_17    H8   C1   O1   C2    179.05  30.0  3
 SJD  Var_18    H9   C1   O1   C2    -62.21  30.0  3
 SJD  Var_19    H10  C1   O1   C2     60.32  30.0  3
 SJD  Var_20    H1   N1   S1   O3    169.04  30.0  1
 SJD  Var_21    H1   N1   S1   O4     39.55  30.0  1

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
 SJD  plan-1  C13  0.020
 SJD  plan-1  C15  0.020
 SJD  plan-1  C17  0.020
 SJD  plan-1  C11  0.020
 SJD  plan-1  C12  0.020
 SJD  plan-1  C14  0.020
 SJD  plan-1  F2   0.020
 SJD  plan-1  C16  0.020
 SJD  plan-1  F3   0.020
 SJD  plan-1  H5   0.020
 SJD  plan-1  H6   0.020
 SJD  plan-1  H4   0.020
 SJD  plan-2  N1   0.020
 SJD  plan-2  C4   0.020
 SJD  plan-2  C5   0.020
 SJD  plan-2  C6   0.020
 SJD  plan-2  C7   0.020
 SJD  plan-2  O1   0.020
 SJD  plan-2  C2   0.020
 SJD  plan-2  C3   0.020
 SJD  plan-2  F1   0.020
 SJD  plan-2  H2   0.020
 SJD  plan-2  H3   0.020
 SJD  plan-2  H11  0.020
 SJD  plan-3  C8   0.020
 SJD  plan-3  C10  0.020
 SJD  plan-3  C20  0.020
 SJD  plan-3  S1   0.020
 SJD  plan-3  C9   0.020
 SJD  plan-3  N2   0.020
 SJD  plan-3  C18  0.020
 SJD  plan-3  C19  0.020
 SJD  plan-3  H7   0.020
 SJD  plan-3  H12  0.020
 SJD  plan-3  H14  0.020
 SJD  plan-3  H15  0.020
 SJD  plan-4  C10  0.020
 SJD  plan-4  N2   0.020
 SJD  plan-4  C11  0.020
 SJD  plan-4  C12  0.020
 SJD  plan-4  O2   0.020
 SJD  plan-4  H13  0.020
 SJD  plan-5  N1   0.020
 SJD  plan-5  C7   0.020
 SJD  plan-5  S1   0.020
 SJD  plan-5  H1   0.020

