# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 11:28:11 2020
#   Inital geometry file: a 24 line input string
#   Ligand name: sulfurous acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[SH](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
 SFO  SFO  'sulfurous acid           '  ligand  7  4  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_SFO
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
 SFO  S    S  SH1   0   1.249  11.1552  6.2066  -0.9212
 SFO  O1   O  OS    0  -0.648  11.8744  6.8293   0.1632
 SFO  O2   O  OS    0  -0.647  10.4076  4.9885  -0.7064
 SFO  O3   O  OS    0  -0.715  10.2013  7.3474  -1.4870
 SFO  HO3  H  H     0   0.509   9.5375  7.0035  -2.1077
 SFO  HS1  H  HSH1  0   0.251  11.9934  6.0212  -1.9621
 SFO  HO2  H  H     0  -0.000   0.5688  0.4710  -0.0240

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
 SFO  S    O1   double  1.443  0.020  1.443
 SFO  S    O2   single  1.445  0.020  1.445
 SFO  S    O3   single  1.591  0.020  1.591
 SFO  O3   HO3  single  0.850  0.020  0.980
 SFO  HS1  S    single  1.200  0.020  1.300
 SFO  O2   HO2  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
 SFO  HS1  S   O3  101.34  3.000
 SFO  HS1  S   O2  108.67  3.000
 SFO  O3   S   O2  110.30  3.000
 SFO  HS1  S   O1  109.24  3.000
 SFO  O3   S   O1  104.88  3.000
 SFO  O2   S   O1  120.66  3.000
 SFO  HO2  O2  S   146.05  3.000
 SFO  HO3  O3  S   112.52  3.000

