# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 12:34:07 2020
#   Inital geometry file: a 17 line input string
#   Ligand name: pentasulfane-1,5-diide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [S-]SSS[S-]
#
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
 PS5  PS5  'pentasulfane-1,5-diide   '  ligand  5  5  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PS5
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
 PS5  S1  S  S   -1  -0.721  -2.7053   0.3834   0.6736
 PS5  S2  S  S2   0  -0.187  -1.3771  -1.0094  -0.0312
 PS5  S3  S  S2   0  -0.184  -0.0029  -0.1080  -1.3061
 PS5  S4  S  S2   0  -0.187   1.3797   0.9470  -0.1649
 PS5  S5  S  S   -1  -0.721   2.6973  -0.3511   0.7186

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
 PS5  S1  S2  single  2.050  0.020  2.050
 PS5  S2  S3  single  2.080  0.020  2.080
 PS5  S3  S4  single  2.080  0.020  2.080
 PS5  S4  S5  single  2.050  0.020  2.050

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
 PS5  S3  S2  S1  110.15  3.000
 PS5  S4  S3  S2  108.83  3.000
 PS5  S5  S4  S3  110.03  3.000

