# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 31 19:35:04 2020
#   Inital geometry file: a 35 line input string
#   Ligand name: ethenesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)C=C
#
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
 VSO  VSO  'ethenesulfonic acid      '  ligand  10  6  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_VSO
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
 VSO  O1   O  OS  0  -0.717  -0.4511  -1.1106   1.0731
 VSO  S2   S  S   0   1.442  -0.0438   0.2514   0.3350
 VSO  C3   C  C1  0  -0.431   0.5869  -0.3983  -1.1657
 VSO  C4   C  C2  0  -0.425   0.0063  -0.1337  -2.3240
 VSO  O8   O  OS  0  -0.639  -1.2558   0.9994   0.0802
 VSO  O9   O  OS  0  -0.652   1.0334   0.8745   1.0800
 VSO  HO1  H  H   0   0.505  -0.0849  -1.1556   1.9720
 VSO  H3   H  H   0   0.336   1.4871  -0.9905  -1.0562
 VSO  H41  H  H   0   0.290   0.4303  -0.5201  -3.2401
 VSO  H42  H  H   0   0.292  -0.8907   0.4640  -2.4093

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
 VSO  O1  S2   single  1.602  0.020  1.602
 VSO  O1  HO1  single  0.850  0.020  0.980
 VSO  S2  C3   single  1.753  0.020  1.753
 VSO  S2  O8   double  1.447  0.020  1.447
 VSO  S2  O9   double  1.450  0.020  1.450
 VSO  C3  C4   double  1.322  0.020  1.322
 VSO  C3  H3   single  0.930  0.020  1.080
 VSO  C4  H41  single  0.930  0.020  1.080
 VSO  C4  H42  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
 VSO  HO1  O1  S2   111.71  3.000
 VSO  O9   S2  O8   119.38  3.000
 VSO  O9   S2  C3   109.38  3.000
 VSO  O8   S2  C3   110.01  3.000
 VSO  O9   S2  O1   108.51  3.000
 VSO  O8   S2  O1   107.93  3.000
 VSO  C3   S2  O1    99.84  3.000
 VSO  H3   C3  C4   124.25  3.000
 VSO  H3   C3  S2   114.54  3.000
 VSO  C4   C3  S2   121.19  3.000
 VSO  H42  C4  H41  117.14  3.000
 VSO  H42  C4  C3   122.95  3.000
 VSO  H41  C4  C3   119.91  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
 VSO  Var_01  C4   C3  S2  O1  116.32  30.0  3
 VSO  Var_02  H41  C4  C3  S2  178.11   0.0  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
 VSO  plan-1  S2   0.020
 VSO  plan-1  C3   0.020
 VSO  plan-1  C4   0.020
 VSO  plan-1  H3   0.020
 VSO  plan-1  H41  0.020
 VSO  plan-1  H42  0.020

