# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 02:54:11 2020
#   Inital geometry file: a 19 line input string
#   Ligand name: methanethiol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: 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
 MEE  MEE  'methanethiol             '  ligand  6  2  .  2021-08-26  2021-08-26  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MEE
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
 MEE  C   C  CH3   0  -0.760   0.2415   0.7957   0.6516
 MEE  S   S  S2    0  -0.263  -0.4300   2.3526   0.0029
 MEE  H1  H  HCH3  0   0.266   1.3259   0.8301   0.7204
 MEE  H2  H  HCH3  0   0.266  -0.0620  -0.0515   0.0414
 MEE  H3  H  HCH3  0   0.273  -0.1666   0.6685   1.6516
 MEE  HS  H  HSH1  0   0.218   0.1727   2.3223  -1.1906

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
 MEE  C  S   single  1.815  0.020  1.815
 MEE  C  H1  single  0.970  0.020  1.090
 MEE  C  H2  single  0.970  0.020  1.090
 MEE  C  H3  single  0.970  0.020  1.090
 MEE  S  HS  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
 MEE  H3  C  H2  108.67  3.000
 MEE  H3  C  H1  108.65  3.000
 MEE  H2  C  H1  109.79  3.000
 MEE  H3  C  S   106.86  3.000
 MEE  H2  C  S   111.38  3.000
 MEE  H1  C  S   111.37  3.000
 MEE  HS  S  C    97.63  3.000

