# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 23:18:32 2020
#   Inital geometry file: a 25 line input string
#   Ligand name: dimethyl sulfide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSC
#
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
 MSM  MSM  'dimethyl sulfide         '  ligand  9  3  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MSM
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
 MSM  CB1   C  CH3   0  -0.765   1.3691  -0.5546   0.0204
 MSM  SG1   S  S2    0  -0.053  -0.0077   0.6116  -0.0592
 MSM  CD1   C  CH3   0  -0.765  -1.3884  -0.5520  -0.0185
 MSM  HB11  H  HCH3  0   0.260   1.3369  -1.1375   0.9401
 MSM  HB12  H  HCH3  0   0.260   1.3621  -1.2289  -0.8351
 MSM  HB13  H  HCH3  0   0.272   2.2939   0.0193   0.0042
 MSM  HD11  H  HCH3  0   0.260  -1.3554  -1.2292  -0.8710
 MSM  HD12  H  HCH3  0   0.260  -1.3861  -1.1315   0.9039
 MSM  HD13  H  HCH3  0   0.272  -2.3111   0.0236  -0.0660

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
 MSM  CB1  SG1   single  1.806  0.020  1.806
 MSM  CB1  HB11  single  0.970  0.020  1.090
 MSM  CB1  HB12  single  0.970  0.020  1.090
 MSM  CB1  HB13  single  0.970  0.020  1.090
 MSM  SG1  CD1   single  1.806  0.020  1.806
 MSM  CD1  HD11  single  0.970  0.020  1.090
 MSM  CD1  HD12  single  0.970  0.020  1.090
 MSM  CD1  HD13  single  0.970  0.020  1.090

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
 MSM  HB13  CB1  HB12  108.67  3.000
 MSM  HB13  CB1  HB11  108.65  3.000
 MSM  HB12  CB1  HB11  109.37  3.000
 MSM  HB13  CB1  SG1   107.85  3.000
 MSM  HB12  CB1  SG1   111.11  3.000
 MSM  HB11  CB1  SG1   111.11  3.000
 MSM  CD1   SG1  CB1    99.54  3.000
 MSM  HD13  CD1  HD12  108.66  3.000
 MSM  HD13  CD1  HD11  108.68  3.000
 MSM  HD12  CD1  HD11  109.38  3.000
 MSM  HD13  CD1  SG1   107.84  3.000
 MSM  HD12  CD1  SG1   111.11  3.000
 MSM  HD11  CD1  SG1   111.09  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
 MSM  Var_01  HD11  CD1  SG1  CB1  -60.74  30.0  3
 MSM  Var_02  HB11  CB1  SG1  CD1  -61.00  30.0  3

