# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 00:25:27 2022
#   Inital geometry file: a 37 line input string
#   Ligand name: trihydrogen thiodiphosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P](O)(=O)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
 PIS  PIS  'trihydrogen thiodiphosphate'  ligand  9  9  .  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_PIS
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
 PIS  P1  P  P    0   1.213   1.6368  -0.0348   0.0450
 PIS  O1  O  O2   0  -0.789   0.1444   0.3352  -0.6606
 PIS  P2  P  P    0   1.106  -1.3567   0.3854   0.0075
 PIS  S1  S  S   -1  -1.007  -2.1725  -1.4679  -0.3292
 PIS  O2  O  OP  -1  -0.925   2.0672   1.2353   0.7766
 PIS  O3  O  OP  -1  -0.928   2.4782  -0.3322  -1.1997
 PIS  O4  O  OP  -1  -0.884  -2.0827   1.4385  -0.8232
 PIS  O5  O  O    0  -0.914   1.4259  -1.2433   0.9469
 PIS  O6  O  O    0  -0.873  -1.2476   0.6984   1.4889

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
 PIS  P1  O1  single  1.692  0.020  1.692
 PIS  P1  O2  deloc   1.528  0.020  1.528
 PIS  P1  O3  deloc   1.532  0.020  1.532
 PIS  P1  O5  deloc   1.523  0.020  1.523
 PIS  O1  P2  single  1.644  0.020  1.644
 PIS  P2  S1  single  2.053  0.020  2.053
 PIS  P2  O4  deloc   1.525  0.020  1.525
 PIS  P2  O6  deloc   1.518  0.020  1.518

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
 PIS  O5  P1  O3  113.79  3.000
 PIS  O5  P1  O2  114.53  3.000
 PIS  O3  P1  O2  113.32  3.000
 PIS  O5  P1  O1  107.37  3.000
 PIS  O3  P1  O1  100.85  3.000
 PIS  O2  P1  O1  105.45  3.000
 PIS  P2  O1  P1  129.99  3.000
 PIS  O6  P2  O4  115.05  3.000
 PIS  O6  P2  S1  112.01  3.000
 PIS  O4  P2  S1  110.17  3.000
 PIS  O6  P2  O1  109.72  3.000
 PIS  O4  P2  O1  103.56  3.000
 PIS  S1  P2  O1  105.58  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
 PIS  Var_01  S1  P2  O1  P1  -93.80  30.0  3
 PIS  Var_02  O2  P1  O1  P2  -79.54  30.0  3

