# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 01:03:12 2020
#   Inital geometry file: a 28 line input string
#   Ligand name: sulfanylacetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CS
#
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
 MCR  MCR  'sulfanylacetic acid      '  ligand  8  5  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MCR
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
 MCR  O1   O  OC    -1  -0.612  -0.7475   2.4267  -0.9742
 MCR  C1   C  C      0   0.435  -0.4654   1.3951  -1.6096
 MCR  O2   O  O      0  -0.598  -0.9046   1.0348  -2.7157
 MCR  C2   C  CH2    0  -0.680   0.5525   0.4622  -0.9274
 MCR  S2   S  S2     0  -0.267   0.8597  -0.9825  -1.9844
 MCR  H21  H  HCH2   0   0.266   1.4846   1.0000  -0.7449
 MCR  H22  H  HCH2   0   0.266   0.1680   0.1445   0.0434
 MCR  HS2  H  HSH1   0   0.190   1.7478  -1.5904  -1.1850

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
 MCR  O1  C1   deloc   1.244  0.020  1.244
 MCR  C1  O2   deloc   1.243  0.020  1.243
 MCR  C1  C2   single  1.540  0.020  1.540
 MCR  C2  S2   single  1.816  0.020  1.816
 MCR  C2  H21  single  0.970  0.020  1.090
 MCR  C2  H22  single  0.970  0.020  1.090
 MCR  S2  HS2  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
 MCR  C2   C1  O2   116.87  3.000
 MCR  C2   C1  O1   115.21  3.000
 MCR  O2   C1  O1   127.92  3.000
 MCR  H22  C2  H21  107.19  3.000
 MCR  H22  C2  S2   110.22  3.000
 MCR  H21  C2  S2   110.17  3.000
 MCR  H22  C2  C1   109.72  3.000
 MCR  H21  C2  C1   109.88  3.000
 MCR  S2   C2  C1   109.62  3.000
 MCR  HS2  S2  C2    97.22  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
 MCR  Var_01  S2  C2  C1  O1  -179.66  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
 MCR  plan-1  O1  0.020
 MCR  plan-1  C1  0.020
 MCR  plan-1  O2  0.020
 MCR  plan-1  C2  0.020

