# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 13:29:46 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: 2-{[(4-iodophenyl)sulfonyl]amino}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccccc1N[S](=O)(=O)c2ccc(I)cc2
#
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
 SFQ  SFQ  '2-{[(4-iodophenyl)sulfonyl]amino}benzoic acid'  ligand  29  20  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SFQ
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
 SFQ  O3   O  O      0  -0.605   2.9986   0.2668  -2.2156
 SFQ  C13  C  C      0   0.479   2.8162   1.3249  -1.5482
 SFQ  O4   O  OC    -1  -0.551   2.5280   2.4282  -2.0209
 SFQ  C8   C  CR6    0  -0.161   2.9844   1.2250  -0.0381
 SFQ  C9   C  CR16   0  -0.294   2.9895   2.3924   0.7206
 SFQ  C10  C  CR16   0  -0.248   3.1507   2.3628   2.0961
 SFQ  C11  C  CR16   0  -0.261   3.3216   1.1438   2.7381
 SFQ  C12  C  CR16   0  -0.266   3.3341  -0.0334   2.0081
 SFQ  C7   C  CR6    0   0.259   3.1570   0.0002   0.6272
 SFQ  N1   N  NC1    0  -0.824   3.1836  -1.1883  -0.1414
 SFQ  S1   S  S      0   1.350   2.0282  -2.3349   0.1155
 SFQ  O1   O  OS     0  -0.660   2.1321  -3.2508  -1.0090
 SFQ  O2   O  OS     0  -0.649   2.1432  -2.8575   1.4673
 SFQ  C4   C  CR6    0  -0.195   0.4849  -1.4670   0.0019
 SFQ  C2   C  CR16   0  -0.219  -0.0043  -1.1311  -1.2533
 SFQ  C1   C  CR16   0  -0.215  -1.1769  -0.4004  -1.3546
 SFQ  C3   C  CR6    0  -0.213  -1.8368  -0.0102  -0.1962
 SFQ  I1   I  I      0   0.082  -3.6125   1.0993  -0.3479
 SFQ  C6   C  CR16   0  -0.211  -1.3470  -0.3409   1.0585
 SFQ  C5   C  CR16   0  -0.215  -0.1734  -1.0744   1.1569
 SFQ  H9   H  HCR6   0   0.253   2.8578   3.3395   0.2150
 SFQ  H10  H  HCR6   0   0.253   3.1502   3.2835   2.6648
 SFQ  H11  H  HCR6   0   0.259   3.4577   1.1067   3.8112
 SFQ  H12  H  HCR6   0   0.265   3.4967  -0.9758   2.5114
 SFQ  H14  H  HNC1   0   0.424   3.1818  -0.8729  -1.1554
 SFQ  H2   H  HCR6   0   0.290   0.5079  -1.4326  -2.1566
 SFQ  H13  H  HCR6   0   0.292  -1.5595  -0.1448  -2.3327
 SFQ  H6   H  HCR6   0   0.291  -1.8607  -0.0400   1.9609
 SFQ  H5   H  HCR6   0   0.291   0.2092  -1.3332   2.1340

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
 SFQ  O3   C13  deloc     1.264  0.020  1.264
 SFQ  C13  O4   deloc     1.234  0.020  1.234
 SFQ  C13  C8   single    1.523  0.020  1.523
 SFQ  C8   C9   aromatic  1.392  0.020  1.392
 SFQ  C8   C7   aromatic  1.404  0.020  1.404
 SFQ  C9   C10  aromatic  1.385  0.020  1.385
 SFQ  C10  C11  aromatic  1.388  0.020  1.388
 SFQ  C11  C12  aromatic  1.385  0.020  1.385
 SFQ  C12  C7   aromatic  1.393  0.020  1.393
 SFQ  C7   N1   single    1.416  0.020  1.416
 SFQ  N1   S1   single    1.648  0.020  1.648
 SFQ  S1   O1   double    1.454  0.020  1.454
 SFQ  S1   O2   double    1.454  0.020  1.454
 SFQ  S1   C4   single    1.774  0.020  1.774
 SFQ  C4   C2   aromatic  1.388  0.020  1.388
 SFQ  C4   C5   aromatic  1.386  0.020  1.386
 SFQ  C2   C1   aromatic  1.385  0.020  1.385
 SFQ  C1   C3   aromatic  1.389  0.020  1.389
 SFQ  C3   I1   single    2.099  0.020  2.099
 SFQ  C3   C6   aromatic  1.387  0.020  1.387
 SFQ  C6   C5   aromatic  1.387  0.020  1.387
 SFQ  C9   H9   single    0.930  0.020  1.080
 SFQ  C10  H10  single    0.930  0.020  1.080
 SFQ  C11  H11  single    0.930  0.020  1.080
 SFQ  C12  H12  single    0.930  0.020  1.080
 SFQ  N1   H14  single    0.890  0.020  1.040
 SFQ  C2   H2   single    0.930  0.020  1.080
 SFQ  C1   H13  single    0.930  0.020  1.080
 SFQ  C6   H6   single    0.930  0.020  1.080
 SFQ  C5   H5   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
 SFQ  C8   C13  O4   117.66  3.000
 SFQ  C8   C13  O3   116.92  3.000
 SFQ  O4   C13  O3   125.42  3.000
 SFQ  C7   C8   C9   118.21  3.000
 SFQ  C7   C8   C13  122.72  3.000
 SFQ  C9   C8   C13  119.07  3.000
 SFQ  H9   C9   C10  119.80  3.000
 SFQ  H9   C9   C8   118.62  3.000
 SFQ  C10  C9   C8   121.58  3.000
 SFQ  H10  C10  C11  120.27  3.000
 SFQ  H10  C10  C9   120.24  3.000
 SFQ  C11  C10  C9   119.49  3.000
 SFQ  H11  C11  C12  119.49  3.000
 SFQ  H11  C11  C10  120.27  3.000
 SFQ  C12  C11  C10  120.24  3.000
 SFQ  H12  C12  C7   120.14  3.000
 SFQ  H12  C12  C11  119.80  3.000
 SFQ  C7   C12  C11  120.06  3.000
 SFQ  N1   C7   C12  121.04  3.000
 SFQ  N1   C7   C8   118.51  3.000
 SFQ  C12  C7   C8   120.42  3.000
 SFQ  H14  N1   S1   110.75  3.000
 SFQ  H14  N1   C7   105.61  3.000
 SFQ  S1   N1   C7   119.10  3.000
 SFQ  C4   S1   O2   107.70  3.000
 SFQ  C4   S1   O1   108.71  3.000
 SFQ  O2   S1   O1   119.15  3.000
 SFQ  C4   S1   N1   105.04  3.000
 SFQ  O2   S1   N1   109.85  3.000
 SFQ  O1   S1   N1   105.52  3.000
 SFQ  C5   C4   C2   121.16  3.000
 SFQ  C5   C4   S1   119.89  3.000
 SFQ  C2   C4   S1   118.86  3.000
 SFQ  H2   C2   C1   119.14  3.000
 SFQ  H2   C2   C4   121.39  3.000
 SFQ  C1   C2   C4   119.47  3.000
 SFQ  H13  C1   C3   121.33  3.000
 SFQ  H13  C1   C2   119.37  3.000
 SFQ  C3   C1   C2   119.30  3.000
 SFQ  C6   C3   I1   119.35  3.000
 SFQ  C6   C3   C1   121.31  3.000
 SFQ  I1   C3   C1   119.34  3.000
 SFQ  H6   C6   C5   119.34  3.000
 SFQ  H6   C6   C3   121.39  3.000
 SFQ  C5   C6   C3   119.27  3.000
 SFQ  H5   C5   C6   119.35  3.000
 SFQ  H5   C5   C4   121.16  3.000
 SFQ  C6   C5   C4   119.50  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
 SFQ  CONST_01  C11  C10  C9   C8     0.00   0.0  0
 SFQ  CONST_02  C11  C12  C7   C8     0.00   0.0  0
 SFQ  CONST_03  C12  C7   C8   C9     0.00   0.0  0
 SFQ  CONST_04  C12  C11  C10  C9     0.00   0.0  0
 SFQ  CONST_05  C7   C8   C9   C10    0.00   0.0  0
 SFQ  CONST_06  C7   C12  C11  C10    0.00   0.0  0
 SFQ  CONST_07  C3   C1   C2   C4     0.00   0.0  0
 SFQ  CONST_08  C3   C6   C5   C4     0.00   0.0  0
 SFQ  CONST_09  C6   C5   C4   C2     0.00   0.0  0
 SFQ  CONST_10  C6   C3   C1   C2     0.00   0.0  0
 SFQ  CONST_11  C5   C4   C2   C1     0.00   0.0  0
 SFQ  CONST_12  C5   C6   C3   C1     0.00   0.0  0
 SFQ  CONST_13  C10  C9   C8   C13  180.00   0.0  0
 SFQ  CONST_14  C12  C7   C8   C13  180.00   0.0  0
 SFQ  CONST_15  N1   C7   C8   C9   180.00   0.0  0
 SFQ  CONST_16  N1   C7   C12  C11  180.00   0.0  0
 SFQ  CONST_17  C1   C2   C4   S1   180.00   0.0  0
 SFQ  CONST_18  C6   C5   C4   S1   180.00   0.0  0
 SFQ  CONST_19  I1   C3   C1   C2   180.00   0.0  0
 SFQ  CONST_20  C5   C6   C3   I1   180.00   0.0  0
 SFQ  CONST_21  H10  C10  C9   C8   180.00   0.0  0
 SFQ  CONST_22  H12  C12  C7   C8   180.00   0.0  0
 SFQ  CONST_23  H11  C11  C10  C9   180.00   0.0  0
 SFQ  CONST_24  H9   C9   C10  C11  180.00   0.0  0
 SFQ  CONST_25  H13  C1   C2   C4   180.00   0.0  0
 SFQ  CONST_26  H6   C6   C5   C4   180.00   0.0  0
 SFQ  CONST_27  H5   C5   C4   C2   180.00   0.0  0
 SFQ  CONST_28  H2   C2   C1   C3   180.00   0.0  0
 SFQ  CONST_31  H14  N1   C7   C8     0.00   0.0  0
 SFQ  Var_01    C9   C8   C13  O3   170.64  30.0  2
 SFQ  Var_02    C4   S1   N1   C7    52.09  30.0  3
 SFQ  Var_03    C2   C4   S1   N1    77.19  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
 SFQ  plan-1  C13  0.020
 SFQ  plan-1  C8   0.020
 SFQ  plan-1  C9   0.020
 SFQ  plan-1  C10  0.020
 SFQ  plan-1  C11  0.020
 SFQ  plan-1  C12  0.020
 SFQ  plan-1  C7   0.020
 SFQ  plan-1  N1   0.020
 SFQ  plan-1  H9   0.020
 SFQ  plan-1  H10  0.020
 SFQ  plan-1  H11  0.020
 SFQ  plan-1  H12  0.020
 SFQ  plan-2  S1   0.020
 SFQ  plan-2  C4   0.020
 SFQ  plan-2  C2   0.020
 SFQ  plan-2  C1   0.020
 SFQ  plan-2  C3   0.020
 SFQ  plan-2  I1   0.020
 SFQ  plan-2  C6   0.020
 SFQ  plan-2  C5   0.020
 SFQ  plan-2  H2   0.020
 SFQ  plan-2  H13  0.020
 SFQ  plan-2  H6   0.020
 SFQ  plan-2  H5   0.020
 SFQ  plan-3  C7   0.020
 SFQ  plan-3  N1   0.020
 SFQ  plan-3  S1   0.020
 SFQ  plan-3  H14  0.020
 SFQ  plan-4  O3   0.020
 SFQ  plan-4  C13  0.020
 SFQ  plan-4  O4   0.020
 SFQ  plan-4  C8   0.020

