# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 22:16:10 2022
#   Inital geometry file: a 30 line input string
#   Ligand name: dimethyl sulfoxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](C)=O
#
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
 DMS  DMS  'dimethyl sulfoxide       '  ligand  10  4  .  2012-01-20  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DMS
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
 DMS  S    S  S3    0   0.713  63.4393  46.2662  -11.8289
 DMS  O    O  O     0  -0.784  64.2832  45.7606  -12.9747
 DMS  C1   C  CH3   0  -0.804  64.5771  46.9982  -10.6338
 DMS  C2   C  CH3   0  -0.805  62.9788  44.8239  -10.8462
 DMS  H11  H  HCH3  0   0.274  64.0278  47.3099   -9.7470
 DMS  H12  H  HCH3  0   0.279  65.3480  46.2751  -10.3702
 DMS  H13  H  HCH3  0   0.288  65.0289  47.8704  -11.1032
 DMS  H21  H  HCH3  0   0.274  62.4488  45.1449   -9.9510
 DMS  H22  H  HCH3  0   0.288  62.3196  44.2068  -11.4541
 DMS  H23  H  HCH3  0   0.279  63.8731  44.2615  -10.5791

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
 DMS  S   O    double  1.510  0.020  1.510
 DMS  S   C1   single  1.805  0.020  1.805
 DMS  S   C2   single  1.805  0.020  1.805
 DMS  C1  H11  single  0.970  0.020  1.090
 DMS  C1  H12  single  0.970  0.020  1.090
 DMS  C1  H13  single  0.970  0.020  1.090
 DMS  C2  H21  single  0.970  0.020  1.090
 DMS  C2  H22  single  0.970  0.020  1.090
 DMS  C2  H23  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
 DMS  C2   S   C1    97.15  3.000
 DMS  C2   S   O    106.74  3.000
 DMS  C1   S   O    106.61  3.000
 DMS  H13  C1  H12  110.03  3.000
 DMS  H13  C1  H11  109.34  3.000
 DMS  H12  C1  H11  110.48  3.000
 DMS  H13  C1  S    107.52  3.000
 DMS  H12  C1  S    109.70  3.000
 DMS  H11  C1  S    109.71  3.000
 DMS  H23  C2  H22  109.95  3.000
 DMS  H23  C2  H21  110.50  3.000
 DMS  H22  C2  H21  109.36  3.000
 DMS  H23  C2  S    109.67  3.000
 DMS  H22  C2  S    107.67  3.000
 DMS  H21  C2  S    109.65  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
 DMS  Var_01  H11  C1  S  O  -175.53  30.0  3
 DMS  Var_02  H21  C2  S  O   174.52  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
 DMS  plan-1  S   0.020
 DMS  plan-1  O   0.020
 DMS  plan-1  C1  0.020
 DMS  plan-1  C2  0.020

