# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 14:38:57 2022
#   Inital geometry file: a 39 line input string
#   Ligand name: 1-methylsulfonylethane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[S](C)(=O)=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
 R4W  R4W  '1-methylsulfonylethane   '  ligand  14  6  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_R4W
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
 R4W  C2  C  CH3   0  -0.676  22.4308  30.8406   -8.3952
 R4W  C   C  CH3   0  -0.802  21.2251  33.8714   -9.1031
 R4W  O   O  OS    0  -0.682  19.0833  32.5016   -9.7700
 R4W  C1  C  CH2   0  -0.603  21.2202  31.0355   -9.2865
 R4W  O1  O  OS    0  -0.682  19.9042  32.3535   -7.3987
 R4W  S   S  S     0   1.193  20.2025  32.4395   -8.8295
 R4W  H1  H  HCH3  0   0.262  22.9630  29.9456   -8.7142
 R4W  H2  H  HCH3  0   0.248  23.1276  31.6748   -8.4608
 R4W  H3  H  HCH3  0   0.248  22.1439  30.7045   -7.3543
 R4W  H4  H  HCH3  0   0.291  22.0914  33.8531   -8.4462
 R4W  H5  H  HCH3  0   0.291  21.5379  33.9004  -10.1445
 R4W  H6  H  HCH3  0   0.308  20.6102  34.7415   -8.8741
 R4W  H7  H  HCH2  0   0.308  20.5355  30.1857   -9.2293
 R4W  H8  H  HCH2  0   0.295  21.4926  31.1757  -10.3336

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
 R4W  O   S   double  1.463  0.020  1.463
 R4W  C1  S   single  1.793  0.020  1.793
 R4W  C1  C2  single  1.516  0.020  1.516
 R4W  C   S   single  1.781  0.020  1.781
 R4W  S   O1  double  1.464  0.020  1.464
 R4W  C2  H1  single  0.970  0.020  1.090
 R4W  C2  H2  single  0.970  0.020  1.090
 R4W  C2  H3  single  0.970  0.020  1.090
 R4W  C   H4  single  0.970  0.020  1.090
 R4W  C   H5  single  0.970  0.020  1.090
 R4W  C   H6  single  0.970  0.020  1.090
 R4W  C1  H7  single  0.970  0.020  1.090
 R4W  C1  H8  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
 R4W  H3  C2  H2  108.79  3.000
 R4W  H3  C2  H1  107.83  3.000
 R4W  H2  C2  H1  107.41  3.000
 R4W  H3  C2  C1  111.59  3.000
 R4W  H2  C2  C1  112.15  3.000
 R4W  H1  C2  C1  108.89  3.000
 R4W  H6  C   H5  110.01  3.000
 R4W  H6  C   H4  109.63  3.000
 R4W  H5  C   H4  110.47  3.000
 R4W  H6  C   S   106.60  3.000
 R4W  H5  C   S   109.49  3.000
 R4W  H4  C   S   110.56  3.000
 R4W  H8  C1  H7  107.86  3.000
 R4W  H8  C1  S   106.60  3.000
 R4W  H7  C1  S   103.88  3.000
 R4W  H8  C1  C2  112.42  3.000
 R4W  H7  C1  C2  111.69  3.000
 R4W  S   C1  C2  113.83  3.000
 R4W  O1  S   C1  108.59  3.000
 R4W  O1  S   O   118.35  3.000
 R4W  C1  S   O   107.67  3.000
 R4W  O1  S   C   108.32  3.000
 R4W  C1  S   C   105.34  3.000
 R4W  O   S   C   107.84  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
 R4W  Var_01  O   S   C1  C2   179.96  30.0  3
 R4W  Var_02  H4  C   S   O   -178.17  30.0  3
 R4W  Var_03  H1  C2  C1  S    177.43  30.0  3

