# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 19:31:12 2022
#   Inital geometry file: a 26 line input string
#   Ligand name: phosphorothioic O,O,S-acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P](O)(S)=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
 TS6  TS6  'phosphorothioic O,O,S-acid'  ligand  6  5  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TS6
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
 TS6  P     P  P      0   1.109  -0.5586   0.0008  -0.0293
 TS6  O1P   O  O      0  -0.870  -0.8318  -0.0605   1.4604
 TS6  S2P   S  S2     0  -0.677   1.7143  -0.0191   0.0586
 TS6  O3P   O  OP    -1  -0.863  -0.8909  -1.2468  -0.8238
 TS6  O4P   O  OP    -1  -0.863  -0.8757   1.3135  -0.7178
 TS6  HS2P  H  HSH1   0   0.163   1.9819   0.0174  -1.2529

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
 TS6  O1P  P     deloc   1.516  0.020  1.516
 TS6  S2P  P     single  2.275  0.020  2.275
 TS6  P    O3P   deloc   1.516  0.020  1.516
 TS6  P    O4P   deloc   1.516  0.020  1.516
 TS6  S2P  HS2P  single  1.200  0.020  1.300

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
 TS6  O4P   P    O3P  115.39  3.000
 TS6  O4P   P    S2P  103.54  3.000
 TS6  O3P   P    S2P  103.42  3.000
 TS6  O4P   P    O1P  116.34  3.000
 TS6  O3P   P    O1P  116.25  3.000
 TS6  S2P   P    O1P   98.15  3.000
 TS6  HS2P  S2P  P     99.30  3.000

