# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 08:45:36 2020
#   Inital geometry file: a 27 line input string
#   Ligand name: ethane-1,2-dithiol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: SCCS
#
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
 6LN  6LN  'ethane-1,2-dithiol       '  ligand  10  4  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_6LN
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
 6LN  C1  C  CH2   0  -0.542  -0.4877  -0.5432  -0.0398
 6LN  S1  S  S2    0  -0.244  -2.1685   0.1667  -0.0827
 6LN  C2  C  CH2   0  -0.542   0.5108   0.5993  -0.0399
 6LN  S2  S  S2    0  -0.244   2.1920  -0.1101  -0.0172
 6LN  H1  H  HCH2  0   0.279  -0.3748  -1.1497   0.8582
 6LN  H2  H  HCH2  0   0.278  -0.3428  -1.1820  -0.9108
 6LN  H3  H  HSH1  0   0.229  -2.8384  -0.9873   0.0043
 6LN  H4  H  HCH2  0   0.278   0.3901   1.2162  -0.9302
 6LN  H5  H  HCH2  0   0.279   0.3730   1.2281   0.8390
 6LN  H6  H  HSH1  0   0.230   2.8594   1.0463   0.0569

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
 6LN  C2  S2  single  1.825  0.020  1.825
 6LN  C2  C1  single  1.517  0.020  1.517
 6LN  C1  S1  single  1.825  0.020  1.825
 6LN  C1  H1  single  0.970  0.020  1.090
 6LN  C1  H2  single  0.970  0.020  1.090
 6LN  S1  H3  single  1.200  0.020  1.300
 6LN  C2  H4  single  0.970  0.020  1.090
 6LN  C2  H5  single  0.970  0.020  1.090
 6LN  S2  H6  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
 6LN  H2  C1  H1  108.58  3.000
 6LN  H2  C1  C2  110.72  3.000
 6LN  H1  C1  C2  110.55  3.000
 6LN  H2  C1  S1  109.37  3.000
 6LN  H1  C1  S1  109.35  3.000
 6LN  C2  C1  S1  108.25  3.000
 6LN  H3  S1  C1   97.14  3.000
 6LN  H5  C2  H4  108.56  3.000
 6LN  H5  C2  S2  109.32  3.000
 6LN  H4  C2  S2  109.41  3.000
 6LN  H5  C2  C1  110.56  3.000
 6LN  H4  C2  C1  110.70  3.000
 6LN  S2  C2  C1  108.27  3.000
 6LN  H6  S2  C2   97.14  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
 6LN  Var_01  S2  C2  C1  S1  -179.33  30.0  3

