# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 17:44:46 2020
#   Inital geometry file: a 29 line input string
#   Ligand name: methanesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](O)(=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
 03S  03S  'methanesulfonic acid     '  ligand  9  5  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_03S
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
 03S  S10   S  S     0   1.418  -0.0405  -0.0026   0.1359
 03S  O11   O  OS    0  -0.656  -0.3944  -1.2491   0.7890
 03S  O12   O  OS    0  -0.656  -0.4156   1.2364   0.7916
 03S  C13   C  CH3   0  -0.812   1.6818   0.0075  -0.2540
 03S  H113  H  HCH3  0   0.306   1.9320  -0.8798  -0.8301
 03S  H213  H  HCH3  0   0.305   1.9268   0.9099  -0.8082
 03S  H313  H  HCH3  0   0.309   2.2186  -0.0038   0.6928
 03S  OXT   O  OS    0  -0.719  -0.6089  -0.0052  -1.3640
 03S  HXT   H  H     0   0.505  -1.5787   0.0697  -1.3779

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
 03S  S10  O11   double  1.451  0.020  1.451
 03S  O12  S10   double  1.451  0.020  1.451
 03S  C13  S10   single  1.766  0.020  1.766
 03S  C13  H113  single  0.970  0.020  1.090
 03S  C13  H213  single  0.970  0.020  1.090
 03S  C13  H313  single  0.970  0.020  1.090
 03S  S10  OXT   single  1.604  0.020  1.604
 03S  OXT  HXT   single  0.850  0.020  0.980

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
 03S  OXT   S10  C13    98.00  3.000
 03S  OXT   S10  O12   109.41  3.000
 03S  C13   S10  O12   110.30  3.000
 03S  OXT   S10  O11   109.46  3.000
 03S  C13   S10  O11   110.01  3.000
 03S  O12   S10  O11   117.84  3.000
 03S  H313  C13  H213  109.94  3.000
 03S  H313  C13  H113  109.82  3.000
 03S  H213  C13  H113  110.83  3.000
 03S  H313  C13  S10   106.79  3.000
 03S  H213  C13  S10   109.70  3.000
 03S  H113  C13  S10   109.68  3.000
 03S  HXT   OXT  S10   111.50  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
 03S  Var_01  H113  C13  S10  O11  53.87  30.0  3

