# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 02:27:07 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  12  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 PERFECT
;

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  -0.564  -0.6867   0.1561  -0.4151
 3SS  C2  C  CH2    0  -0.548   0.0379  -0.9854   0.2649
 3SS  C4  C  C      0   0.420  -2.1875   0.2489  -0.0703
 3SS  O5  O  O      0  -0.606  -2.6338  -0.5524   0.7728
 3SS  O6  O  OC    -1  -0.624  -2.8274   1.1343  -0.6715
 3SS  S7  S  S2     0  -0.064   1.7821  -1.1498  -0.2411
 3SS  S1  S  S2     0  -0.258   2.6504   0.5716   0.4796
 3SS  H1  H  HCH2   0   0.232  -0.2172   1.1066  -0.1408
 3SS  H2  H  HCH2   0   0.232  -0.5743   0.0734  -1.5003
 3SS  H3  H  HCH2   0   0.267  -0.0058  -0.9116   1.3507
 3SS  H4  H  HCH2   0   0.273  -0.3916  -1.9505  -0.0142
 3SS  H6  H  HSH1   0   0.239   2.4268   1.3934  -0.5567

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  deloc   1.246  0.020  1.246
 3SS  S1  S7  single  2.058  0.020  2.058
 3SS  C4  C1  single  1.543  0.020  1.543
 3SS  C4  O6  deloc   1.247  0.020  1.247
 3SS  C1  C2  single  1.513  0.020  1.513
 3SS  C2  S7  single  1.824  0.020  1.824
 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  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  105.66  3.000
 3SS  H2  C1  C4  109.03  3.000
 3SS  H1  C1  C4  107.99  3.000
 3SS  H2  C1  C2  109.84  3.000
 3SS  H1  C1  C2  109.69  3.000
 3SS  C4  C1  C2  114.25  3.000
 3SS  H4  C2  H3  107.38  3.000
 3SS  H4  C2  S7  103.03  3.000
 3SS  H3  C2  S7  108.73  3.000
 3SS  H4  C2  C1  111.30  3.000
 3SS  H3  C2  C1  112.19  3.000
 3SS  S7  C2  C1  113.66  3.000
 3SS  O6  C4  O5  126.81  3.000
 3SS  O6  C4  C1  115.74  3.000
 3SS  O5  C4  C1  117.45  3.000
 3SS  S1  S7  C2  103.35  3.000
 3SS  H6  S1  S7   99.87  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  Var_01  O5  C4  C1  C2    4.04  30.0  2
 3SS  Var_02  S7  C2  C1  C4  176.05  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

