# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 09:55:55 2020
#   Inital geometry file: a 21 line input string
#   Ligand name: thiosulfate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][S]([S-])(=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
 THJ  THJ  'thiosulfate              '  ligand  5  5  .  2021-08-23  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_THJ
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
 THJ  S1  S  S    0   1.235  -0.3776  -0.0318  -0.0246
 THJ  O1  O  OS   0  -0.815  -0.7992  -1.4583   0.0007
 THJ  O2  O  OS   0  -0.815  -0.8320   0.6288  -1.2777
 THJ  O3  O  OS  -1  -0.815  -0.8957   0.6901   1.1685
 THJ  S2  S  S   -1  -0.791   1.6541   0.0332   0.0233

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
 THJ  S1  O1  deloc   1.488  0.020  1.488
 THJ  S1  O2  deloc   1.488  0.020  1.488
 THJ  S1  O3  deloc   1.488  0.020  1.488
 THJ  S1  S2  single  2.033  0.020  2.033

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
 THJ  S2  S1  O3  108.27  3.000
 THJ  S2  S1  O2  108.11  3.000
 THJ  O3  S1  O2  110.71  3.000
 THJ  S2  S1  O1  108.27  3.000
 THJ  O3  S1  O1  110.67  3.000
 THJ  O2  S1  O1  110.71  3.000

