# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 04:37:09 2022
#   Inital geometry file: a 122 line input string
#   Ligand name: ~{N}-[3-[[4-[bis(fluoranyl)methoxy]phenyl]sulfamoyl]phenyl]-3,5-bis(fluoranyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)Oc1ccc(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
 SZJ  SZJ  ~{N}-[3-[[4-[bis(fluoranyl)methoxy]phenyl]sulfamoyl]phenyl]-3,5-bis(fluoranyl)benzamide  ligand  45  31  .  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_SZJ
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
 SZJ  N1   N  NH1   0  -0.759  23.1151  -37.5806   5.8143
 SZJ  C4   C  CR16  0  -0.445  25.7935  -38.4184   3.5668
 SZJ  C5   C  CR6   0  -0.011  24.9209  -37.5579   4.2251
 SZJ  C6   C  CR16  0  -0.464  24.6228  -36.3079   3.6913
 SZJ  C7   C  C     0   0.535  24.3768  -38.0042   5.5469
 SZJ  C8   C  CR6   0   0.401  22.3533  -37.7840   6.9664
 SZJ  C10  C  CR16  0  -0.231  20.2071  -37.4810   8.0412
 SZJ  C13  C  CR16  0  -0.288  22.8378  -38.3942   8.1227
 SZJ  C15  C  CR16  0  -0.247  23.8659  -41.9717   8.8677
 SZJ  C17  C  CR6   0   0.340  23.3848  -42.5391   6.5913
 SZJ  C20  C  CH1   0   0.672  24.3556  -42.2303   4.4785
 SZJ  C1   C  CR6   0   0.570  25.2032  -35.9512   2.4891
 SZJ  C2   C  CR16  0  -0.552  26.0557  -36.7851   1.7937
 SZJ  C3   C  CR6   0   0.570  26.3300  -38.0146   2.3625
 SZJ  F1   F  F     0  -0.302  24.9364  -34.7444   1.9815
 SZJ  F2   F  F     0  -0.302  27.1561  -38.8425   1.7164
 SZJ  O1   O  O     0  -0.440  25.0424  -38.6961   6.2924
 SZJ  C9   C  CR16  0  -0.328  21.0313  -37.3316   6.9413
 SZJ  C11  C  CR16  0  -0.259  20.6717  -38.0947   9.1948
 SZJ  C12  C  CR6   0  -0.186  21.9839  -38.5385   9.2080
 SZJ  S1   S  S     0   1.356  22.5613  -39.4536  10.6140
 SZJ  N2   N  NC1   0  -0.791  22.1287  -41.0365  10.2879
 SZJ  O2   O  OS    0  -0.633  24.0104  -39.3970  10.6313
 SZJ  O3   O  OS    0  -0.641  21.7979  -39.0787  11.7894
 SZJ  C14  C  CR6   0   0.245  22.5467  -41.5719   9.0419
 SZJ  C16  C  CR16  0  -0.309  24.2905  -42.4464   7.6363
 SZJ  C18  C  CR16  0  -0.307  22.0596  -42.1726   6.7637
 SZJ  C19  C  CR16  0  -0.262  21.6442  -41.6821   7.9894
 SZJ  F3   F  F     0  -0.331  23.6034  -41.1249   4.2678
 SZJ  F4   F  F     0  -0.330  25.5492  -41.7760   4.9355
 SZJ  H1   H  HNH1  0   0.431  22.6301  -37.1042   5.0675
 SZJ  H2   H  HCR6  0   0.286  26.0444  -39.3857   3.9775
 SZJ  H3   H  HCR6  0   0.294  23.9835  -35.5987   4.2014
 SZJ  H4   H  HCR6  0   0.278  19.1898  -37.1168   7.9968
 SZJ  H5   H  HCR6  0   0.311  23.8528  -38.7502   8.1758
 SZJ  H6   H  HCR6  0   0.275  24.5628  -41.9170   9.6919
 SZJ  H7   H  HCH1  0   0.217  24.5023  -42.7652   3.5428
 SZJ  H8   H  HCR6  0   0.312  26.4940  -36.4876   0.8498
 SZJ  H9   H  HCR6  0   0.288  20.6441  -36.8543   6.0489
 SZJ  H10  H  HCR6  0   0.285  20.0220  -38.2183  10.0502
 SZJ  H11  H  HNC1  0   0.421  21.1400  -41.1753  10.4790
 SZJ  H12  H  HCR6  0   0.280  25.3151  -42.7682   7.5084
 SZJ  H13  H  HCR6  0   0.279  21.3558  -42.2671   5.9474
 SZJ  H14  H  HCR6  0   0.278  20.6156  -41.3702   8.1231
 SZJ  O4   O  O2    0  -0.506  23.7750  -43.0632   5.3727

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
 SZJ  F1   C1   single    1.336  0.020  1.336
 SZJ  C2   C1   aromatic  1.381  0.020  1.381
 SZJ  C2   C3   aromatic  1.382  0.020  1.382
 SZJ  C1   C6   aromatic  1.382  0.020  1.382
 SZJ  F2   C3   single    1.336  0.020  1.336
 SZJ  C3   C4   aromatic  1.379  0.020  1.379
 SZJ  C6   C5   aromatic  1.392  0.020  1.392
 SZJ  C4   C5   aromatic  1.391  0.020  1.391
 SZJ  C5   C7   single    1.498  0.020  1.498
 SZJ  F4   C20  single    1.357  0.020  1.357
 SZJ  C20  F3   single    1.353  0.020  1.353
 SZJ  C20  O4   single    1.353  0.020  1.353
 SZJ  C7   N1   single    1.358  0.020  1.358
 SZJ  C7   O1   double    1.216  0.020  1.216
 SZJ  N1   C8   single    1.396  0.020  1.396
 SZJ  O4   C17  single    1.383  0.020  1.383
 SZJ  C9   C8   aromatic  1.398  0.020  1.398
 SZJ  C9   C10  aromatic  1.383  0.020  1.383
 SZJ  C8   C13  aromatic  1.394  0.020  1.394
 SZJ  C16  C17  aromatic  1.386  0.020  1.386
 SZJ  C16  C15  aromatic  1.386  0.020  1.386
 SZJ  C17  C18  aromatic  1.386  0.020  1.386
 SZJ  C10  C11  aromatic  1.387  0.020  1.387
 SZJ  C13  C12  aromatic  1.389  0.020  1.389
 SZJ  C15  C14  aromatic  1.389  0.020  1.389
 SZJ  C18  C19  aromatic  1.384  0.020  1.384
 SZJ  C11  C12  aromatic  1.385  0.020  1.385
 SZJ  C12  S1   single    1.774  0.020  1.774
 SZJ  C14  C19  aromatic  1.391  0.020  1.391
 SZJ  C14  N2   single    1.419  0.020  1.419
 SZJ  O2   S1   double    1.450  0.020  1.450
 SZJ  N2   S1   single    1.673  0.020  1.673
 SZJ  S1   O3   double    1.451  0.020  1.451
 SZJ  N1   H1   single    0.860  0.020  1.020
 SZJ  C4   H2   single    0.930  0.020  1.080
 SZJ  C6   H3   single    0.930  0.020  1.080
 SZJ  C10  H4   single    0.930  0.020  1.080
 SZJ  C13  H5   single    0.930  0.020  1.080
 SZJ  C15  H6   single    0.930  0.020  1.080
 SZJ  C20  H7   single    0.970  0.020  1.090
 SZJ  C2   H8   single    0.930  0.020  1.080
 SZJ  C9   H9   single    0.930  0.020  1.080
 SZJ  C11  H10  single    0.930  0.020  1.080
 SZJ  N2   H11  single    0.890  0.020  1.040
 SZJ  C16  H12  single    0.930  0.020  1.080
 SZJ  C18  H13  single    0.930  0.020  1.080
 SZJ  C19  H14  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
 SZJ  H1   N1   C8   114.64  3.000
 SZJ  H1   N1   C7   116.61  3.000
 SZJ  C8   N1   C7   128.62  3.000
 SZJ  H2   C4   C3   120.25  3.000
 SZJ  H2   C4   C5   121.30  3.000
 SZJ  C3   C4   C5   118.44  3.000
 SZJ  C7   C5   C6   121.90  3.000
 SZJ  C7   C5   C4   117.47  3.000
 SZJ  C6   C5   C4   120.57  3.000
 SZJ  H3   C6   C1   119.27  3.000
 SZJ  H3   C6   C5   122.29  3.000
 SZJ  C1   C6   C5   118.40  3.000
 SZJ  O1   C7   C5   120.80  3.000
 SZJ  O1   C7   N1   124.46  3.000
 SZJ  C5   C7   N1   114.74  3.000
 SZJ  C9   C8   C13  119.03  3.000
 SZJ  C13  C8   N1   123.95  3.000
 SZJ  C9   C8   N1   117.01  3.000
 SZJ  H4   C10  C11  119.89  3.000
 SZJ  H4   C10  C9   119.45  3.000
 SZJ  C11  C10  C9   120.66  3.000
 SZJ  H5   C13  C12  120.45  3.000
 SZJ  H5   C13  C8   120.87  3.000
 SZJ  C12  C13  C8   118.68  3.000
 SZJ  H6   C15  C16  119.82  3.000
 SZJ  H6   C15  C14  120.14  3.000
 SZJ  C16  C15  C14  120.05  3.000
 SZJ  O4   C17  C18  118.67  3.000
 SZJ  C18  C17  C16  120.90  3.000
 SZJ  O4   C17  C16  120.36  3.000
 SZJ  H7   C20  F4   109.62  3.000
 SZJ  H7   C20  F3   110.04  3.000
 SZJ  F4   C20  F3   105.54  3.000
 SZJ  H7   C20  O4   108.89  3.000
 SZJ  F3   C20  O4   111.54  3.000
 SZJ  F4   C20  O4   111.17  3.000
 SZJ  F1   C1   C2   118.53  3.000
 SZJ  C2   C1   C6   122.80  3.000
 SZJ  F1   C1   C6   118.67  3.000
 SZJ  H8   C2   C3   121.53  3.000
 SZJ  H8   C2   C1   121.56  3.000
 SZJ  C3   C2   C1   116.91  3.000
 SZJ  F2   C3   C2   118.35  3.000
 SZJ  F2   C3   C4   118.78  3.000
 SZJ  C2   C3   C4   122.86  3.000
 SZJ  H9   C9   C10  119.33  3.000
 SZJ  H9   C9   C8   119.70  3.000
 SZJ  C10  C9   C8   120.97  3.000
 SZJ  H10  C11  C12  121.67  3.000
 SZJ  H10  C11  C10  120.49  3.000
 SZJ  C12  C11  C10  117.84  3.000
 SZJ  S1   C12  C11  118.76  3.000
 SZJ  S1   C12  C13  118.22  3.000
 SZJ  C11  C12  C13  122.81  3.000
 SZJ  O3   S1   O2   120.40  3.000
 SZJ  O3   S1   N2   105.44  3.000
 SZJ  O2   S1   N2   107.32  3.000
 SZJ  O3   S1   C12  109.73  3.000
 SZJ  N2   S1   C12  104.44  3.000
 SZJ  O2   S1   C12  108.33  3.000
 SZJ  H11  N2   C14  113.58  3.000
 SZJ  H11  N2   S1   110.13  3.000
 SZJ  C14  N2   S1   116.87  3.000
 SZJ  C19  C14  N2   120.21  3.000
 SZJ  N2   C14  C15  119.89  3.000
 SZJ  C19  C14  C15  119.89  3.000
 SZJ  H12  C16  C17  120.67  3.000
 SZJ  H12  C16  C15  119.81  3.000
 SZJ  C17  C16  C15  119.50  3.000
 SZJ  H13  C18  C19  120.26  3.000
 SZJ  H13  C18  C17  120.34  3.000
 SZJ  C19  C18  C17  119.40  3.000
 SZJ  H14  C19  C18  119.76  3.000
 SZJ  H14  C19  C14  120.00  3.000
 SZJ  C18  C19  C14  120.23  3.000
 SZJ  C20  O4   C17  118.05  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
 SZJ  CONST_01  C1   C2   C3   C4     0.00   0.0  0
 SZJ  CONST_02  C1   C6   C5   C4     0.00   0.0  0
 SZJ  CONST_03  C2   C1   C6   C5     0.00   0.0  0
 SZJ  CONST_04  C2   C3   C4   C5     0.00   0.0  0
 SZJ  CONST_05  C3   C2   C1   C6     0.00   0.0  0
 SZJ  CONST_06  C3   C4   C5   C6     0.00   0.0  0
 SZJ  CONST_07  C11  C10  C9   C8     0.00   0.0  0
 SZJ  CONST_08  C11  C12  C13  C8     0.00   0.0  0
 SZJ  CONST_09  C13  C8   C9   C10    0.00   0.0  0
 SZJ  CONST_10  C13  C12  C11  C10    0.00   0.0  0
 SZJ  CONST_11  C18  C17  C16  C15    0.00   0.0  0
 SZJ  CONST_12  C18  C19  C14  C15    0.00   0.0  0
 SZJ  CONST_13  C14  C15  C16  C17    0.00   0.0  0
 SZJ  CONST_14  C14  C19  C18  C17    0.00   0.0  0
 SZJ  CONST_15  C12  C13  C8   C9     0.00   0.0  0
 SZJ  CONST_16  C12  C11  C10  C9     0.00   0.0  0
 SZJ  CONST_17  C19  C18  C17  C16    0.00   0.0  0
 SZJ  CONST_18  C19  C14  C15  C16    0.00   0.0  0
 SZJ  CONST_19  C10  C9   C8   N1   180.00   0.0  0
 SZJ  CONST_20  C12  C13  C8   N1   180.00   0.0  0
 SZJ  CONST_21  F1   C1   C6   C5   180.00   0.0  0
 SZJ  CONST_22  F2   C3   C4   C5   180.00   0.0  0
 SZJ  CONST_23  C1   C6   C5   C7   180.00   0.0  0
 SZJ  CONST_24  C3   C4   C5   C7   180.00   0.0  0
 SZJ  CONST_25  S1   C12  C13  C8   180.00   0.0  0
 SZJ  CONST_26  S1   C12  C11  C10  180.00   0.0  0
 SZJ  CONST_27  O4   C17  C16  C15  180.00   0.0  0
 SZJ  CONST_28  F2   C3   C2   C1   180.00   0.0  0
 SZJ  CONST_29  F1   C1   C2   C3   180.00   0.0  0
 SZJ  CONST_30  C16  C15  C14  N2   180.00   0.0  0
 SZJ  CONST_31  C18  C19  C14  N2   180.00   0.0  0
 SZJ  CONST_32  O4   C17  C18  C19  180.00   0.0  0
 SZJ  CONST_33  H8   C2   C3   C4   180.00   0.0  0
 SZJ  CONST_34  H3   C6   C5   C4   180.00   0.0  0
 SZJ  CONST_35  H2   C4   C5   C6   180.00   0.0  0
 SZJ  CONST_36  H4   C10  C9   C8   180.00   0.0  0
 SZJ  CONST_37  H9   C9   C8   C13  180.00   0.0  0
 SZJ  CONST_38  H10  C11  C12  C13  180.00   0.0  0
 SZJ  CONST_39  H14  C19  C14  C15  180.00   0.0  0
 SZJ  CONST_40  H6   C15  C16  C17  180.00   0.0  0
 SZJ  CONST_41  H5   C13  C8   C9   180.00   0.0  0
 SZJ  CONST_42  H12  C16  C15  C14  180.00   0.0  0
 SZJ  CONST_43  H13  C18  C19  C14  180.00   0.0  0
 SZJ  CONST_44  C8   N1   C7   C5   180.00   0.0  0
 SZJ  CONST_45  C9   C8   N1   C7   180.00   0.0  0
 SZJ  CONST_46  C13  C8   N1   C7     0.00   0.0  0
 SZJ  CONST_49  H1   N1   C8   C13  180.00   0.0  0
 SZJ  CONST_51  O1   C7   N1   C8     0.00   0.0  0
 SZJ  Var_01    C6   C5   C7   N1    35.83  30.0  2
 SZJ  Var_02    O2   S1   C12  C13   25.01  30.0  2
 SZJ  Var_03    C16  C17  O4   C20  -85.41  30.0  2
 SZJ  Var_04    C14  N2   S1   C12   53.15  30.0  2
 SZJ  Var_05    F4   C20  O4   C17   65.19  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
 SZJ  plan-1  C4   0.020
 SZJ  plan-1  C5   0.020
 SZJ  plan-1  C6   0.020
 SZJ  plan-1  C7   0.020
 SZJ  plan-1  C1   0.020
 SZJ  plan-1  C2   0.020
 SZJ  plan-1  C3   0.020
 SZJ  plan-1  F1   0.020
 SZJ  plan-1  F2   0.020
 SZJ  plan-1  H2   0.020
 SZJ  plan-1  H3   0.020
 SZJ  plan-1  H8   0.020
 SZJ  plan-2  N1   0.020
 SZJ  plan-2  C8   0.020
 SZJ  plan-2  C10  0.020
 SZJ  plan-2  C13  0.020
 SZJ  plan-2  C9   0.020
 SZJ  plan-2  C11  0.020
 SZJ  plan-2  C12  0.020
 SZJ  plan-2  S1   0.020
 SZJ  plan-2  H4   0.020
 SZJ  plan-2  H5   0.020
 SZJ  plan-2  H9   0.020
 SZJ  plan-2  H10  0.020
 SZJ  plan-3  C15  0.020
 SZJ  plan-3  C17  0.020
 SZJ  plan-3  N2   0.020
 SZJ  plan-3  C14  0.020
 SZJ  plan-3  C16  0.020
 SZJ  plan-3  C18  0.020
 SZJ  plan-3  C19  0.020
 SZJ  plan-3  H6   0.020
 SZJ  plan-3  H12  0.020
 SZJ  plan-3  H13  0.020
 SZJ  plan-3  H14  0.020
 SZJ  plan-3  O4   0.020
 SZJ  plan-4  N1   0.020
 SZJ  plan-4  C5   0.020
 SZJ  plan-4  C7   0.020
 SZJ  plan-4  C8   0.020
 SZJ  plan-4  O1   0.020
 SZJ  plan-4  H1   0.020
 SZJ  plan-5  S1   0.020
 SZJ  plan-5  N2   0.020
 SZJ  plan-5  C14  0.020
 SZJ  plan-5  H11  0.020

