# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 15:37:26 2020
#   Inital geometry file: a 35 line input string
#   Ligand name: methylsulfanylsulfonylmethane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CS[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
 Z22  Z22  methylsulfanylsulfonylmethane  ligand  12  6  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Z22
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
 Z22  S   S  S2    0  -0.043   1.2114  -0.7273  -0.3433
 Z22  S2  S  S     0   1.100  -0.6729   0.0454   0.1078
 Z22  C   C  CH3   0  -0.780   2.2581   0.6661   0.1499
 Z22  O1  O  OS    0  -0.649  -1.5627  -1.1048   0.0544
 Z22  O2  O  OS    0  -0.638  -0.5901   0.8398   1.3251
 Z22  C2  C  CH3   0  -0.791  -1.0470   1.1300  -1.2497
 Z22  H   H  HCH3  0   0.285   2.0393   1.5580  -0.4322
 Z22  H2  H  HCH3  0   0.302  -1.0605   0.5518  -2.1695
 Z22  H3  H  HCH3  0   0.319  -2.0295   1.5603  -1.0562
 Z22  H4  H  HCH3  0   0.299  -0.3020   1.9199  -1.3045
 Z22  HA  H  HCH3  0   0.292   2.1633   0.8647   1.2131
 Z22  HB  H  HCH3  0   0.304   3.2783   0.3533  -0.0650

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
 Z22  S   S2  single  2.086  0.020  2.086
 Z22  S   C   single  1.811  0.020  1.811
 Z22  S2  O1  double  1.455  0.020  1.455
 Z22  S2  O2  double  1.456  0.020  1.456
 Z22  S2  C2  single  1.777  0.020  1.777
 Z22  C   H   single  0.970  0.020  1.090
 Z22  C2  H2  single  0.970  0.020  1.090
 Z22  C2  H3  single  0.970  0.020  1.090
 Z22  C2  H4  single  0.970  0.020  1.090
 Z22  C   HA  single  0.970  0.020  1.090
 Z22  C   HB  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
 Z22  C   S   S2  100.26  3.000
 Z22  C2  S2  O2  108.51  3.000
 Z22  C2  S2  O1  109.00  3.000
 Z22  O2  S2  O1  119.79  3.000
 Z22  C2  S2  S   104.54  3.000
 Z22  O2  S2  S   109.36  3.000
 Z22  O1  S2  S   104.57  3.000
 Z22  HB  C   HA  109.13  3.000
 Z22  HB  C   H   108.58  3.000
 Z22  HA  C   H   110.89  3.000
 Z22  HB  C   S   105.48  3.000
 Z22  HA  C   S   110.91  3.000
 Z22  H   C   S   111.66  3.000
 Z22  H4  C2  H3  109.87  3.000
 Z22  H4  C2  H2  110.64  3.000
 Z22  H3  C2  H2  110.44  3.000
 Z22  H4  C2  S2  109.73  3.000
 Z22  H3  C2  S2  107.16  3.000
 Z22  H2  C2  S2  108.93  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
 Z22  Var_01  O1  S2  S   C   -166.66  30.0  3
 Z22  Var_02  H2  C2  S2  S     60.53  30.0  3
 Z22  Var_03  H   C   S   S2   -61.55  30.0  3

