# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 12:48:23 2020
#   Inital geometry file: a 23 line input string
#   Ligand name: octathiocane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: S1SSSSSSS1
#
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
 PS9  PS9  'octathiocane             '  ligand  8  8  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PS9
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
 PS9  S2  S  S2  0  -0.016   1.9930  -0.0241   1.0087
 PS9  S3  S  S2  0   0.008   1.6960  -1.3851  -0.5039
 PS9  S4  S  S2  0   0.013   0.0036  -2.3916   0.1067
 PS9  S5  S  S2  0   0.009  -1.6958  -1.4156  -0.5327
 PS9  S6  S  S2  0  -0.017  -2.0487  -0.0666   0.9774
 PS9  S7  S  S2  0  -0.004  -1.7179   1.8050   0.0629
 PS9  S8  S  S2  0   0.012  -0.0280   1.5600  -1.0516
 PS9  S9  S  S2  0  -0.004   1.6462   1.8357   0.0810

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
 PS9  S9  S2  single  2.107  0.020  2.107
 PS9  S2  S3  single  2.056  0.020  2.056
 PS9  S3  S4  single  2.062  0.020  2.062
 PS9  S4  S5  single  2.061  0.020  2.061
 PS9  S6  S5  single  2.055  0.020  2.055
 PS9  S7  S6  single  2.109  0.020  2.109
 PS9  S8  S7  single  2.039  0.020  2.039
 PS9  S9  S8  single  2.040  0.020  2.040

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
 PS9  S9  S2  S3  103.68  3.000
 PS9  S4  S3  S2  102.94  3.000
 PS9  S5  S4  S3  110.72  3.000
 PS9  S6  S5  S4  102.97  3.000
 PS9  S7  S6  S5  103.70  3.000
 PS9  S8  S7  S6  105.09  3.000
 PS9  S9  S8  S7  111.13  3.000
 PS9  S8  S9  S2  105.08  3.000

