# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 17:31:57 2022
#   Inital geometry file: a 37 line input string
#   Ligand name: 2-oxidanylethanesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCC[S](O)(=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
 8X3  8X3  '2-oxidanylethanesulfonic acid'  ligand  12  7  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_8X3
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
 8X3  C1    C  CH2    0  -0.143   1.8958   0.0247  -0.3862
 8X3  C2    C  CH2    0  -0.650   0.8167   0.0174   0.6780
 8X3  O4    O  OS    -1  -0.766  -1.7536   0.0201   1.1367
 8X3  O5    O  OS     0  -0.768  -0.9340   1.2654  -0.8240
 8X3  O6    O  OH1    0  -0.672   3.1480   0.0121   0.2665
 8X3  O7    O  OS     0  -0.768  -0.9400  -1.1965  -0.8442
 8X3  S3    S  S      0   1.384  -0.8425   0.0276  -0.0239
 8X3  H012  H  HCH2   0   0.201   1.7730  -0.8501  -1.0345
 8X3  H011  H  HCH2   0   0.201   1.7802   0.9145  -1.0151
 8X3  H022  H  HCH2   0   0.263   0.8968  -0.8727   1.3059
 8X3  H021  H  HCH2   0   0.263   0.9011   0.8961   1.3214
 8X3  H061  H  HOH1   0   0.454   3.8325   0.0217  -0.4086

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
 8X3  O5  S3    deloc   1.477  0.020  1.477
 8X3  O7  S3    deloc   1.477  0.020  1.477
 8X3  O4  S3    deloc   1.476  0.020  1.476
 8X3  S3  C2    single  1.802  0.020  1.802
 8X3  C2  C1    single  1.516  0.020  1.516
 8X3  O6  C1    single  1.412  0.020  1.412
 8X3  C1  H012  single  0.970  0.020  1.090
 8X3  C1  H011  single  0.970  0.020  1.090
 8X3  C2  H022  single  0.970  0.020  1.090
 8X3  C2  H021  single  0.970  0.020  1.090
 8X3  O6  H061  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
 8X3  H011  C1  H012  107.27  3.000
 8X3  H011  C1  O6    111.47  3.000
 8X3  H012  C1  O6    111.45  3.000
 8X3  H011  C1  C2    109.38  3.000
 8X3  H012  C1  C2    109.38  3.000
 8X3  O6    C1  C2    107.86  3.000
 8X3  H021  C2  H022  108.13  3.000
 8X3  H021  C2  S3    107.23  3.000
 8X3  H022  C2  S3    107.22  3.000
 8X3  H021  C2  C1    110.78  3.000
 8X3  H022  C2  C1    110.81  3.000
 8X3  S3    C2  C1    112.47  3.000
 8X3  H061  O6  C1    107.86  3.000
 8X3  O7    S3  O5    112.94  3.000
 8X3  O7    S3  O4    113.08  3.000
 8X3  O5    S3  O4    113.09  3.000
 8X3  O4    S3  C2    105.20  3.000
 8X3  O7    S3  C2    105.82  3.000
 8X3  O5    S3  C2    105.83  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
 8X3  Var_01  O5  S3  C2  C1   -59.99  30.0  3
 8X3  Var_02  S3  C2  C1  O6  -179.84  30.0  3

