# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 14:57:17 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 2-(fluorosulfonyl)benzene-1-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)c1ccccc1[S](F)(=O)=O
#
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
 HVP  HVP  '2-(fluorosulfonyl)benzene-1-sulfonic acid'  ligand  19  14  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HVP
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
 HVP  C1  C  CR6   0  -0.229  -0.7023   0.7222  -0.0365
 HVP  C2  C  CR6   0  -0.208   0.6989   0.6942   0.0197
 HVP  C4  C  CR16  0  -0.165   0.7057   3.1037   0.0695
 HVP  C5  C  CR16  0  -0.283  -0.6738   3.1249   0.0298
 HVP  O4  O  OS    0  -0.665   1.0936  -1.6984   1.0277
 HVP  S2  S  S     0   1.437   1.6447  -0.8276   0.0197
 HVP  O3  O  OS    0  -0.708   1.8367  -1.2627  -1.3429
 HVP  C3  C  CR16  0  -0.230   1.3887   1.8933   0.0674
 HVP  C6  C  CR16  0  -0.088  -1.3795   1.9318  -0.0278
 HVP  S1  S  S     0   1.508  -1.7198  -0.7163  -0.1872
 HVP  O1  O  OS    0  -0.640  -3.0670  -0.3321  -0.5035
 HVP  O2  O  OS    0  -0.424  -1.0531  -1.7511  -0.9236
 HVP  F1  F  F     0  -0.463  -1.7589  -1.1811   1.3353
 HVP  H1  H  HCR6  0   0.304   1.2689   4.0255   0.1082
 HVP  H2  H  HCR6  0   0.276  -1.2132   4.0614   0.0382
 HVP  H5  H  HCR6  0   0.314   2.4670   1.9131   0.1126
 HVP  H6  H  HCR6  0   0.291  -2.4587   1.9599  -0.0690
 HVP  O5  O  OS    0  -0.613   3.0403  -0.3520   0.6164
 HVP  H3  H  H     0   0.585   3.6934  -0.1415  -0.0727

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
 HVP  O3  S2  double    1.443  0.020  1.443
 HVP  C4  C5  aromatic  1.380  0.020  1.380
 HVP  C4  C3  aromatic  1.390  0.020  1.390
 HVP  C5  C6  aromatic  1.387  0.020  1.387
 HVP  O2  S1  double    1.434  0.020  1.434
 HVP  C3  C2  aromatic  1.384  0.020  1.384
 HVP  C6  C1  aromatic  1.386  0.020  1.386
 HVP  C2  C1  aromatic  1.403  0.020  1.403
 HVP  C2  S2  single    1.792  0.020  1.792
 HVP  C1  S1  single    1.768  0.020  1.768
 HVP  S2  O4  double    1.442  0.020  1.442
 HVP  S1  F1  single    1.592  0.020  1.592
 HVP  S1  O1  double    1.436  0.020  1.436
 HVP  C4  H1  single    0.930  0.020  1.080
 HVP  C5  H2  single    0.930  0.020  1.080
 HVP  C3  H5  single    0.930  0.020  1.080
 HVP  C6  H6  single    0.930  0.020  1.080
 HVP  S2  O5  single    1.591  0.020  1.591
 HVP  O5  H3  single    0.850  0.020  0.980

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
 HVP  S1  C1  C6  115.42  3.000
 HVP  S1  C1  C2  124.19  3.000
 HVP  C6  C1  C2  120.34  3.000
 HVP  C3  C2  S2  118.20  3.000
 HVP  S2  C2  C1  122.98  3.000
 HVP  C3  C2  C1  118.81  3.000
 HVP  H1  C4  C3  119.12  3.000
 HVP  H1  C4  C5  120.58  3.000
 HVP  C3  C4  C5  120.30  3.000
 HVP  H2  C5  C6  119.45  3.000
 HVP  H2  C5  C4  120.79  3.000
 HVP  C6  C5  C4  119.76  3.000
 HVP  O5  S2  O3  109.13  3.000
 HVP  O5  S2  O4  104.70  3.000
 HVP  O3  S2  O4  121.93  3.000
 HVP  O5  S2  C2  102.08  3.000
 HVP  O4  S2  C2  108.13  3.000
 HVP  O3  S2  C2  109.04  3.000
 HVP  H5  C3  C4  118.35  3.000
 HVP  H5  C3  C2  121.01  3.000
 HVP  C4  C3  C2  120.63  3.000
 HVP  H6  C6  C5  119.16  3.000
 HVP  H6  C6  C1  120.70  3.000
 HVP  C5  C6  C1  120.14  3.000
 HVP  F1  S1  O2  106.96  3.000
 HVP  F1  S1  O1  105.40  3.000
 HVP  O2  S1  O1  121.06  3.000
 HVP  O1  S1  C1  109.93  3.000
 HVP  F1  S1  C1   99.79  3.000
 HVP  O2  S1  C1  111.29  3.000
 HVP  H3  O5  S2  112.84  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
 HVP  CONST_01  C4  C5  C6  C1    0.00   0.0  0
 HVP  CONST_02  C4  C3  C2  C1    0.00   0.0  0
 HVP  CONST_03  C5  C4  C3  C2    0.00   0.0  0
 HVP  CONST_04  C5  C6  C1  C2    0.00   0.0  0
 HVP  CONST_05  C6  C5  C4  C3    0.00   0.0  0
 HVP  CONST_06  C6  C1  C2  C3    0.00   0.0  0
 HVP  CONST_07  S2  C2  C3  C4  180.00   0.0  0
 HVP  CONST_08  S1  C1  C6  C5  180.00   0.0  0
 HVP  CONST_09  C6  C1  C2  S2  180.00   0.0  0
 HVP  CONST_10  S1  C1  C2  C3  180.00   0.0  0
 HVP  CONST_11  H2  C5  C6  C1  180.00   0.0  0
 HVP  CONST_12  H5  C3  C2  C1  180.00   0.0  0
 HVP  CONST_13  H1  C4  C3  C2  180.00   0.0  0
 HVP  CONST_14  H6  C6  C1  C2  180.00   0.0  0
 HVP  Var_01    O3  S2  C2  C1   84.46  30.0  2
 HVP  Var_02    O2  S1  C1  C2  -30.77  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
 HVP  plan-1  C1  0.020
 HVP  plan-1  C2  0.020
 HVP  plan-1  C4  0.020
 HVP  plan-1  C5  0.020
 HVP  plan-1  S2  0.020
 HVP  plan-1  C3  0.020
 HVP  plan-1  C6  0.020
 HVP  plan-1  S1  0.020
 HVP  plan-1  H1  0.020
 HVP  plan-1  H2  0.020
 HVP  plan-1  H5  0.020
 HVP  plan-1  H6  0.020

