# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 21:17:18 2020
#   Inital geometry file: a 17 line input string
#   Ligand name: trisulfane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: SSS
#
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
 S3H  S3H  'trisulfane               '  ligand  5  3  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_S3H
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
 S3H  S3   S  S2    0  -0.225   1.4693   0.0315   0.7725
 S3H  S2   S  S2    0  -0.059  -0.0038   1.2013  -0.0690
 S3H  S1   S  S2    0  -0.224  -1.4933  -0.0738  -0.7032
 S3H  HS3  H  HSH1  0   0.254   2.1699  -0.2499  -0.3359
 S3H  HS1  H  HSH1  0   0.254  -2.1943  -0.1542   0.4373

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
 S3H  S3  S2   single  2.061  0.020  2.061
 S3H  S3  HS3  single  1.200  0.020  1.300
 S3H  S1  S2   single  2.061  0.020  2.061
 S3H  S1  HS1  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
 S3H  HS3  S3  S2   98.92  3.000
 S3H  S1   S2  S3  106.92  3.000
 S3H  HS1  S1  S2   98.81  3.000

