# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 01:09:23 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: 4-[[4-[1,3-bis(oxidanylidene)isoindol-2-yl]phenyl]sulfonylamino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(N[S](=O)(=O)c2ccc(cc2)N3C(=O)c4ccccc4C3=O)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
 FHK  FHK  '4-[[4-[1,3-bis(oxidanylidene)isoindol-2-yl]phenyl]sulfonylamino]benzoic acid'  ligand  44  30  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FHK
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
 FHK  O6   O  OH1   0  -0.593  -3.4881   4.1096  -1.7357
 FHK  O5   O  O     0  -0.438  -4.6979   4.1133   0.1373
 FHK  C21  C  C     0   0.535  -4.0723   3.5154  -0.7053
 FHK  C20  C  CR16  0  -0.290   5.5458   1.4668  -1.4401
 FHK  C19  C  CR16  0  -0.239   6.7041   1.9414  -0.8281
 FHK  C18  C  CR16  0  -0.239   6.8949   1.8197   0.5456
 FHK  C17  C  CR16  0  -0.290   5.9351   1.2182   1.3569
 FHK  C16  C  CR5   0   0.573   3.6118   0.0762   1.3160
 FHK  C15  C  CR56  0  -0.028   4.7935   0.7526   0.7398
 FHK  C14  C  CR56  0  -0.028   4.6039   0.8730  -0.6272
 FHK  C13  C  CR5   0   0.573   3.2949   0.2775  -0.9705
 FHK  N2   N  NR5   0  -0.731   2.7604  -0.1777   0.2377
 FHK  C12  C  CR16  0  -0.220  -0.6959  -0.8923   1.2986
 FHK  C11  C  CR16  0  -0.261   0.5302  -0.2622   1.1704
 FHK  C10  C  CR6   0   0.358   1.5087  -0.8156   0.3553
 FHK  C9   C  CR16  0  -0.261   1.2685  -1.9928  -0.3426
 FHK  C8   C  CR16  0  -0.238   0.0378  -2.6164  -0.2350
 FHK  C7   C  CR6   0  -0.200  -0.9317  -2.0623   0.5900
 FHK  O2   O  OS    0  -0.639  -2.4110  -4.2214   0.3133
 FHK  O1   O  OS    0  -0.630  -3.1425  -2.4358   1.9316
 FHK  S1   S  S     0   1.358  -2.5272  -2.8229   0.6777
 FHK  C6   C  CR16  0  -0.269  -2.9549   0.0154  -1.6024
 FHK  C5   C  CR6   0   0.286  -3.5634  -0.7185  -0.5888
 FHK  C4   C  CR16  0  -0.244  -4.3377  -0.0708   0.3699
 FHK  C3   C  CR16  0  -0.256  -4.4791   1.3035   0.3175
 FHK  C2   C  CR6   0  -0.082  -3.8766   2.0455  -0.6963
 FHK  C1   C  CR16  0  -0.256  -3.1198   1.3875  -1.6638
 FHK  H2   H  HOH1  0   0.489  -3.6410   5.0655  -1.6978
 FHK  H14  H  HCR6  0   0.279   5.3980   1.5615  -2.5075
 FHK  H13  H  HCR6  0   0.282   7.4700   2.4132  -1.4286
 FHK  H12  H  HCR6  0   0.282   7.8050   2.2002   0.9889
 FHK  H11  H  HCR6  0   0.279   6.0843   1.1243   2.4241
 FHK  H10  H  HCR6  0   0.295  -1.4490  -0.4612   1.9429
 FHK  H9   H  HCR6  0   0.290   0.7134   0.6626   1.6995
 FHK  H8   H  HCR6  0   0.290   2.0393  -2.4349  -0.9581
 FHK  H7   H  HCR6  0   0.295  -0.1458  -3.5317  -0.7806
 FHK  H1   H  HNC1  0   0.426  -3.1616  -2.5321  -1.4502
 FHK  H6   H  HCR6  0   0.279  -2.3501  -0.4881  -2.3462
 FHK  H5   H  HCR6  0   0.280  -4.8402  -0.6351   1.1415
 FHK  H4   H  HCR6  0   0.272  -5.0799   1.8011   1.0664
 FHK  H3   H  HCR6  0   0.275  -2.6410   1.9329  -2.4646
 FHK  N1   N  NC1   0  -0.805  -3.4090  -2.1224  -0.5544
 FHK  O4   O  O     0  -0.381   2.7601   0.1868  -2.0423
 FHK  O3   O  O     0  -0.382   3.3894  -0.2203   2.4589

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
 FHK  O6   C21  single    1.325  0.020  1.325
 FHK  C21  O5   double    1.208  0.020  1.208
 FHK  C21  C2   single    1.483  0.020  1.483
 FHK  C1   C2   aromatic  1.393  0.020  1.393
 FHK  C1   C6   aromatic  1.383  0.020  1.383
 FHK  C2   C3   aromatic  1.393  0.020  1.393
 FHK  O4   C13  double    1.201  0.020  1.201
 FHK  C6   C5   aromatic  1.392  0.020  1.392
 FHK  C3   C4   aromatic  1.382  0.020  1.382
 FHK  C20  C19  aromatic  1.393  0.020  1.393
 FHK  C20  C14  aromatic  1.379  0.020  1.379
 FHK  C19  C18  aromatic  1.392  0.020  1.392
 FHK  C13  C14  single    1.478  0.020  1.478
 FHK  C13  N2   single    1.397  0.020  1.397
 FHK  C14  C15  aromatic  1.385  0.020  1.385
 FHK  C5   C4   aromatic  1.392  0.020  1.392
 FHK  C5   N1   single    1.413  0.020  1.413
 FHK  C11  C12  aromatic  1.384  0.020  1.384
 FHK  C11  C10  aromatic  1.389  0.020  1.389
 FHK  C12  C7   aromatic  1.388  0.020  1.388
 FHK  O2   S1   double    1.450  0.020  1.450
 FHK  N2   C10  single    1.410  0.020  1.410
 FHK  N2   C16  single    1.397  0.020  1.397
 FHK  C18  C17  aromatic  1.393  0.020  1.393
 FHK  C10  C9   aromatic  1.389  0.020  1.389
 FHK  N1   S1   single    1.669  0.020  1.669
 FHK  C15  C17  aromatic  1.379  0.020  1.379
 FHK  C15  C16  single    1.478  0.020  1.478
 FHK  C7   S1   single    1.770  0.020  1.770
 FHK  C7   C8   aromatic  1.388  0.020  1.388
 FHK  S1   O1   double    1.449  0.020  1.449
 FHK  C16  O3   double    1.202  0.020  1.202
 FHK  C9   C8   aromatic  1.384  0.020  1.384
 FHK  O6   H2   single    0.850  0.020  0.980
 FHK  C20  H14  single    0.930  0.020  1.080
 FHK  C19  H13  single    0.930  0.020  1.080
 FHK  C18  H12  single    0.930  0.020  1.080
 FHK  C17  H11  single    0.930  0.020  1.080
 FHK  C12  H10  single    0.930  0.020  1.080
 FHK  C11  H9   single    0.930  0.020  1.080
 FHK  C9   H8   single    0.930  0.020  1.080
 FHK  C8   H7   single    0.930  0.020  1.080
 FHK  N1   H1   single    0.890  0.020  1.040
 FHK  C6   H6   single    0.930  0.020  1.080
 FHK  C4   H5   single    0.930  0.020  1.080
 FHK  C3   H4   single    0.930  0.020  1.080
 FHK  C1   H3   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
 FHK  H2   O6   C21  110.03  3.000
 FHK  C2   C21  O5   123.70  3.000
 FHK  C2   C21  O6   113.02  3.000
 FHK  O5   C21  O6   123.28  3.000
 FHK  H14  C20  C14  121.75  3.000
 FHK  H14  C20  C19  121.14  3.000
 FHK  C14  C20  C19  117.11  3.000
 FHK  H13  C19  C18  119.27  3.000
 FHK  H13  C19  C20  119.56  3.000
 FHK  C18  C19  C20  121.17  3.000
 FHK  H12  C18  C17  119.54  3.000
 FHK  H12  C18  C19  119.28  3.000
 FHK  C17  C18  C19  121.19  3.000
 FHK  H11  C17  C15  121.77  3.000
 FHK  H11  C17  C18  121.13  3.000
 FHK  C15  C17  C18  117.11  3.000
 FHK  N2   C16  C15  105.63  3.000
 FHK  C15  C16  O3   129.17  3.000
 FHK  N2   C16  O3   125.20  3.000
 FHK  C14  C15  C16  108.36  3.000
 FHK  C16  C15  C17  129.93  3.000
 FHK  C14  C15  C17  121.71  3.000
 FHK  C13  C14  C15  108.37  3.000
 FHK  C15  C14  C20  121.72  3.000
 FHK  C13  C14  C20  129.90  3.000
 FHK  N2   C13  C14  105.61  3.000
 FHK  N2   C13  O4   125.21  3.000
 FHK  C14  C13  O4   129.18  3.000
 FHK  C10  N2   C13  124.00  3.000
 FHK  C10  N2   C16  123.98  3.000
 FHK  C13  N2   C16  112.02  3.000
 FHK  H10  C12  C7   121.48  3.000
 FHK  H10  C12  C11  119.39  3.000
 FHK  C7   C12  C11  119.13  3.000
 FHK  H9   C11  C10  120.58  3.000
 FHK  H9   C11  C12  119.61  3.000
 FHK  C10  C11  C12  119.81  3.000
 FHK  C9   C10  C11  120.71  3.000
 FHK  C9   C10  N2   119.67  3.000
 FHK  C11  C10  N2   119.63  3.000
 FHK  H8   C9   C8   119.61  3.000
 FHK  H8   C9   C10  120.61  3.000
 FHK  C8   C9   C10  119.77  3.000
 FHK  H7   C8   C7   121.27  3.000
 FHK  H7   C8   C9   119.55  3.000
 FHK  C7   C8   C9   119.17  3.000
 FHK  S1   C7   C8   119.18  3.000
 FHK  C8   C7   C12  121.41  3.000
 FHK  S1   C7   C12  119.35  3.000
 FHK  N1   S1   O1   107.59  3.000
 FHK  O1   S1   O2   120.60  3.000
 FHK  N1   S1   O2   105.17  3.000
 FHK  O1   S1   C7   108.11  3.000
 FHK  N1   S1   C7   105.03  3.000
 FHK  O2   S1   C7   109.26  3.000
 FHK  H6   C6   C1   119.83  3.000
 FHK  H6   C6   C5   119.95  3.000
 FHK  C1   C6   C5   120.22  3.000
 FHK  C4   C5   C6   119.96  3.000
 FHK  C4   C5   N1   120.42  3.000
 FHK  C6   C5   N1   119.61  3.000
 FHK  H5   C4   C3   119.93  3.000
 FHK  H5   C4   C5   120.51  3.000
 FHK  C3   C4   C5   119.55  3.000
 FHK  H4   C3   C2   119.94  3.000
 FHK  H4   C3   C4   119.20  3.000
 FHK  C2   C3   C4   120.85  3.000
 FHK  C1   C2   C3   119.24  3.000
 FHK  C3   C2   C21  118.38  3.000
 FHK  C1   C2   C21  122.38  3.000
 FHK  H3   C1   C2   121.11  3.000
 FHK  H3   C1   C6   118.72  3.000
 FHK  C2   C1   C6   120.16  3.000
 FHK  H1   N1   C5   113.95  3.000
 FHK  H1   N1   S1   110.68  3.000
 FHK  C5   N1   S1   119.52  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
 FHK  CONST_01  C17  C18  C19  C20     0.00   0.0  0
 FHK  CONST_02  C17  C15  C14  C20     0.00   0.0  0
 FHK  CONST_03  C15  C14  C20  C19     0.00   0.0  0
 FHK  CONST_04  C15  C17  C18  C19     0.00   0.0  0
 FHK  CONST_05  C14  C20  C19  C18     0.00   0.0  0
 FHK  CONST_06  C14  C15  C17  C18     0.00   0.0  0
 FHK  CONST_07  C9   C10  C11  C12     0.00   0.0  0
 FHK  CONST_08  C9   C8   C7   C12     0.00   0.0  0
 FHK  CONST_09  C8   C7   C12  C11     0.00   0.0  0
 FHK  CONST_10  C8   C9   C10  C11     0.00   0.0  0
 FHK  CONST_11  C7   C12  C11  C10     0.00   0.0  0
 FHK  CONST_12  C7   C8   C9   C10     0.00   0.0  0
 FHK  CONST_13  C3   C2   C1   C6      0.00   0.0  0
 FHK  CONST_14  C3   C4   C5   C6      0.00   0.0  0
 FHK  CONST_15  C2   C1   C6   C5      0.00   0.0  0
 FHK  CONST_16  C2   C3   C4   C5      0.00   0.0  0
 FHK  CONST_17  C1   C2   C3   C4      0.00   0.0  0
 FHK  CONST_18  C1   C6   C5   C4      0.00   0.0  0
 FHK  CONST_19  C12  C11  C10  N2    180.00   0.0  0
 FHK  CONST_20  C8   C9   C10  N2    180.00   0.0  0
 FHK  CONST_21  C13  N2   C16  C15     0.00   0.0  0
 FHK  CONST_22  C10  N2   C16  C15   180.00   0.0  0
 FHK  CONST_23  C6   C1   C2   C21   180.00   0.0  0
 FHK  CONST_24  C4   C3   C2   C21   180.00   0.0  0
 FHK  CONST_25  S1   C7   C12  C11   180.00   0.0  0
 FHK  CONST_26  S1   C7   C8   C9    180.00   0.0  0
 FHK  CONST_27  C1   C6   C5   N1    180.00   0.0  0
 FHK  CONST_28  C3   C4   C5   N1    180.00   0.0  0
 FHK  CONST_29  C13  N2   C16  O3    180.00   0.0  0
 FHK  CONST_30  C10  N2   C16  O3      0.00   0.0  0
 FHK  CONST_31  H12  C18  C19  C20   180.00   0.0  0
 FHK  CONST_32  H11  C17  C18  C19   180.00   0.0  0
 FHK  CONST_33  H14  C20  C19  C18   180.00   0.0  0
 FHK  CONST_34  H13  C19  C18  C17   180.00   0.0  0
 FHK  CONST_35  H9   C11  C10  N2      0.00   0.0  0
 FHK  CONST_36  H8   C9   C10  N2      0.00   0.0  0
 FHK  CONST_37  H7   C8   C7   C12   180.00   0.0  0
 FHK  CONST_38  H10  C12  C11  C10   180.00   0.0  0
 FHK  CONST_39  H5   C4   C5   C6    180.00   0.0  0
 FHK  CONST_40  H3   C1   C6   C5    180.00   0.0  0
 FHK  CONST_41  H4   C3   C4   C5    180.00   0.0  0
 FHK  CONST_42  H6   C6   C5   C4    180.00   0.0  0
 FHK  CONST_46  H2   O6   C21  C2    180.00   0.0  0
 FHK  Var_01    C11  C10  N2   C16    58.90  30.0  2
 FHK  Var_02    C1   C2   C21  O6      1.69  30.0  2
 FHK  Var_03    O2   S1   C7   C12  -158.59  30.0  2
 FHK  Var_04    C5   N1   S1   C7    -57.02  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
 FHK  plan-1  N2   0.020
 FHK  plan-1  C12  0.020
 FHK  plan-1  C11  0.020
 FHK  plan-1  C10  0.020
 FHK  plan-1  C9   0.020
 FHK  plan-1  C8   0.020
 FHK  plan-1  C7   0.020
 FHK  plan-1  S1   0.020
 FHK  plan-1  H10  0.020
 FHK  plan-1  H9   0.020
 FHK  plan-1  H8   0.020
 FHK  plan-1  H7   0.020
 FHK  plan-2  C21  0.020
 FHK  plan-2  C6   0.020
 FHK  plan-2  C5   0.020
 FHK  plan-2  C4   0.020
 FHK  plan-2  C3   0.020
 FHK  plan-2  C2   0.020
 FHK  plan-2  C1   0.020
 FHK  plan-2  H6   0.020
 FHK  plan-2  H5   0.020
 FHK  plan-2  H4   0.020
 FHK  plan-2  H3   0.020
 FHK  plan-2  N1   0.020
 FHK  plan-3  C20  0.020
 FHK  plan-3  C19  0.020
 FHK  plan-3  C18  0.020
 FHK  plan-3  C17  0.020
 FHK  plan-3  C16  0.020
 FHK  plan-3  C15  0.020
 FHK  plan-3  C14  0.020
 FHK  plan-3  C13  0.020
 FHK  plan-3  N2   0.020
 FHK  plan-3  C10  0.020
 FHK  plan-3  H14  0.020
 FHK  plan-3  H13  0.020
 FHK  plan-3  H12  0.020
 FHK  plan-3  H11  0.020
 FHK  plan-3  O4   0.020
 FHK  plan-3  O3   0.020
 FHK  plan-4  S1   0.020
 FHK  plan-4  C5   0.020
 FHK  plan-4  H1   0.020
 FHK  plan-4  N1   0.020
 FHK  plan-5  O6   0.020
 FHK  plan-5  O5   0.020
 FHK  plan-5  C21  0.020
 FHK  plan-5  C2   0.020
 FHK  plan-5  H2   0.020

