# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 27 13:45:08 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  30  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  -0.447   2.7099   0.5282  -2.0962
 SFQ  C13  C  C     0   0.541   2.4136   1.3005  -1.2108
 SFQ  O4   O  OH1   0  -0.577   1.6414   2.3534  -1.4047
 SFQ  C8   C  CR6   0  -0.066   2.8794   1.1776   0.1933
 SFQ  C9   C  CR16  0  -0.272   2.9217   2.3051   1.0132
 SFQ  C10  C  CR16  0  -0.234   3.3729   2.2183   2.3188
 SFQ  C11  C  CR16  0  -0.251   3.7922   0.9957   2.8224
 SFQ  C12  C  CR16  0  -0.237   3.7657  -0.1334   2.0202
 SFQ  C7   C  CR6   0   0.242   3.3129  -0.0558   0.7094
 SFQ  N1   N  NC1   0  -0.800   3.2795  -1.2491  -0.0536
 SFQ  S1   S  S     0   1.355   2.0188  -2.3073   0.2254
 SFQ  O1   O  OS    0  -0.642   2.1613  -3.3518  -0.7714
 SFQ  O2   O  OS    0  -0.633   2.0236  -2.6336   1.6381
 SFQ  C4   C  CR6   0  -0.213   0.5566  -1.3726  -0.1199
 SFQ  C2   C  CR16  0  -0.220   0.0553  -1.3519  -1.4140
 SFQ  C1   C  CR16  0  -0.213  -1.0330  -0.5468  -1.7083
 SFQ  C3   C  CR6   0  -0.210  -1.5936   0.2322  -0.7043
 SFQ  I1   I  I     0   0.091  -3.2282   1.4673  -1.1548
 SFQ  C6   C  CR16  0  -0.209  -1.0943   0.2104   0.5903
 SFQ  C5   C  CR16  0  -0.212  -0.0093  -0.6006   0.8856
 SFQ  H1   H  HOH1  0   0.492   1.3924   2.4172  -2.3395
 SFQ  H9   H  HCR6  0   0.278   2.6074   3.2652   0.6291
 SFQ  H10  H  HCR6  0   0.273   3.4046   3.1044   2.9378
 SFQ  H11  H  HCR6  0   0.275   4.1546   0.9204   3.8390
 SFQ  H12  H  HCR6  0   0.278   4.1143  -1.0814   2.4035
 SFQ  H14  H  HNC1  0   0.423   3.3893  -1.0861  -1.0526
 SFQ  H2   H  HCR6  0   0.297   0.4970  -1.9523  -2.1975
 SFQ  H13  H  HCR6  0   0.295  -1.4249  -0.5342  -2.7155
 SFQ  H6   H  HCR6  0   0.295  -1.5322   0.8132   1.3732
 SFQ  H5   H  HCR6  0   0.298   0.3753  -0.6204   1.8961

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  double    1.212  0.020  1.212
 SFQ  C13  O4   single    1.320  0.020  1.320
 SFQ  C13  C8   single    1.485  0.020  1.485
 SFQ  C8   C9   aromatic  1.395  0.020  1.395
 SFQ  C8   C7   aromatic  1.405  0.020  1.405
 SFQ  C9   C10  aromatic  1.384  0.020  1.384
 SFQ  C10  C11  aromatic  1.387  0.020  1.387
 SFQ  C11  C12  aromatic  1.385  0.020  1.385
 SFQ  C12  C7   aromatic  1.389  0.020  1.389
 SFQ  C7   N1   single    1.417  0.020  1.417
 SFQ  N1   S1   single    1.669  0.020  1.669
 SFQ  S1   O1   double    1.451  0.020  1.451
 SFQ  S1   O2   double    1.450  0.020  1.450
 SFQ  S1   C4   single    1.769  0.020  1.769
 SFQ  C4   C2   aromatic  1.388  0.020  1.388
 SFQ  C4   C5   aromatic  1.388  0.020  1.388
 SFQ  C2   C1   aromatic  1.385  0.020  1.385
 SFQ  C1   C3   aromatic  1.389  0.020  1.389
 SFQ  C3   I1   single    2.098  0.020  2.098
 SFQ  C3   C6   aromatic  1.388  0.020  1.388
 SFQ  C6   C5   aromatic  1.386  0.020  1.386
 SFQ  O4   H1   single    0.850  0.020  0.980
 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   112.86  3.000
 SFQ  C8   C13  O3   124.17  3.000
 SFQ  O4   C13  O3   122.97  3.000
 SFQ  H1   O4   C13  110.14  3.000
 SFQ  C7   C8   C9   118.96  3.000
 SFQ  C7   C8   C13  121.11  3.000
 SFQ  C9   C8   C13  119.91  3.000
 SFQ  H9   C9   C10  119.06  3.000
 SFQ  H9   C9   C8   120.03  3.000
 SFQ  C10  C9   C8   120.91  3.000
 SFQ  H10  C10  C11  120.37  3.000
 SFQ  H10  C10  C9   119.87  3.000
 SFQ  C11  C10  C9   119.76  3.000
 SFQ  H11  C11  C12  119.59  3.000
 SFQ  H11  C11  C10  120.25  3.000
 SFQ  C12  C11  C10  120.15  3.000
 SFQ  H12  C12  C7   119.28  3.000
 SFQ  H12  C12  C11  120.23  3.000
 SFQ  C7   C12  C11  120.47  3.000
 SFQ  N1   C7   C12  117.96  3.000
 SFQ  N1   C7   C8   122.28  3.000
 SFQ  C12  C7   C8   119.74  3.000
 SFQ  H14  N1   S1   110.30  3.000
 SFQ  H14  N1   C7   113.02  3.000
 SFQ  S1   N1   C7   117.50  3.000
 SFQ  C4   S1   O2   108.17  3.000
 SFQ  C4   S1   O1   109.11  3.000
 SFQ  O2   S1   O1   120.47  3.000
 SFQ  C4   S1   N1   104.87  3.000
 SFQ  O2   S1   N1   107.64  3.000
 SFQ  O1   S1   N1   105.50  3.000
 SFQ  C5   C4   C2   121.32  3.000
 SFQ  C5   C4   S1   119.29  3.000
 SFQ  C2   C4   S1   119.23  3.000
 SFQ  H2   C2   C1   119.32  3.000
 SFQ  H2   C2   C4   121.31  3.000
 SFQ  C1   C2   C4   119.37  3.000
 SFQ  H13  C1   C3   121.38  3.000
 SFQ  H13  C1   C2   119.31  3.000
 SFQ  C3   C1   C2   119.31  3.000
 SFQ  C6   C3   I1   119.34  3.000
 SFQ  C6   C3   C1   121.35  3.000
 SFQ  I1   C3   C1   119.31  3.000
 SFQ  H6   C6   C5   119.28  3.000
 SFQ  H6   C6   C3   121.42  3.000
 SFQ  C5   C6   C3   119.31  3.000
 SFQ  H5   C5   C6   119.21  3.000
 SFQ  H5   C5   C4   121.44  3.000
 SFQ  C6   C5   C4   119.34  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_32  H1   O4   C13  C8   180.00   0.0  0
 SFQ  Var_01    C9   C8   C13  O3   156.42  30.0  2
 SFQ  Var_02    C4   S1   N1   C7    59.22  30.0  3
 SFQ  Var_03    C2   C4   S1   N1    88.79  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
 SFQ  plan-4  H1   0.020

