# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 15:18:56 2020
#   Inital geometry file: a 36 line input string
#   Ligand name: 3-disulfanylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCSS
#
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
 3SS  3SS  '3-disulfanylpropanoic acid'  ligand  13  7  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_3SS
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
 3SS  C1  C  CH2   0  -0.578  -0.7863   0.0915  -0.4227
 3SS  C2  C  CH2   0  -0.578   0.0270  -1.0075   0.2325
 3SS  C4  C  C     0   0.561  -2.2145   0.1090   0.0501
 3SS  O5  O  O     0  -0.506  -2.6400  -0.5240   0.9841
 3SS  O6  O  OH1   0  -0.569  -2.9674   0.9260  -0.6793
 3SS  S7  S  S2    0  -0.021   1.7465  -1.0513  -0.3498
 3SS  S1  S  S2    0  -0.259   2.4628   0.7009   0.5436
 3SS  H1  H  HCH2  0   0.317  -0.3538   1.0726  -0.2022
 3SS  H2  H  HCH2  0   0.280  -0.7622  -0.0168  -1.5076
 3SS  H3  H  HCH2  0   0.254   0.0202  -0.9460   1.3195
 3SS  H4  H  HCH2  0   0.331  -0.3475  -1.9957  -0.0430
 3SS  H5  H  HOH1  0   0.504  -3.8699   0.9440  -0.3232
 3SS  H6  H  HSH1  0   0.264   2.9459   1.2500  -0.5783

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
 3SS  O5  C4  double  1.206  0.020  1.206
 3SS  S1  S7  single  2.093  0.020  2.093
 3SS  C4  C1  single  1.504  0.020  1.504
 3SS  C4  O6  single  1.329  0.020  1.329
 3SS  C1  C2  single  1.516  0.020  1.516
 3SS  C2  S7  single  1.816  0.020  1.816
 3SS  C1  H1  single  0.970  0.020  1.090
 3SS  C1  H2  single  0.970  0.020  1.090
 3SS  C2  H3  single  0.970  0.020  1.090
 3SS  C2  H4  single  0.970  0.020  1.090
 3SS  O6  H5  single  0.850  0.020  0.980
 3SS  S1  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
 3SS  H2  C1  H1  106.30  3.000
 3SS  H2  C1  C4  109.56  3.000
 3SS  H1  C1  C4  107.54  3.000
 3SS  H2  C1  C2  110.24  3.000
 3SS  H1  C1  C2  110.53  3.000
 3SS  C4  C1  C2  112.45  3.000
 3SS  H4  C2  H3  107.50  3.000
 3SS  H4  C2  S7  102.83  3.000
 3SS  H3  C2  S7  109.11  3.000
 3SS  H4  C2  C1  111.28  3.000
 3SS  H3  C2  C1  112.78  3.000
 3SS  S7  C2  C1  112.76  3.000
 3SS  O6  C4  O5  123.22  3.000
 3SS  O6  C4  C1  111.87  3.000
 3SS  O5  C4  C1  124.91  3.000
 3SS  H5  O6  C4  109.69  3.000
 3SS  S1  S7  C2   99.61  3.000
 3SS  H6  S1  S7   96.26  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
 3SS  CONST_01  H5  O6  C4  C1  180.00   0.0  0
 3SS  Var_01    O5  C4  C1  C2   10.81  30.0  2
 3SS  Var_02    S7  C2  C1  C4  179.18  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 3SS  plan-1  C1  0.020
 3SS  plan-1  C4  0.020
 3SS  plan-1  O5  0.020
 3SS  plan-1  O6  0.020
 3SS  plan-1  H5  0.020

