# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 08:55:43 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  8  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   1.373  -0.0500  -0.0274   0.0151
 03S  O11   O  OS     0  -0.774  -0.3332  -1.2566   0.7826
 03S  O12   O  OS     0  -0.774  -0.3523   1.2064   0.7680
 03S  C13   C  CH3    0  -0.822   1.7251  -0.0136  -0.2381
 03S  H113  H  HCH3   0   0.257   2.0239  -0.9054  -0.7862
 03S  H213  H  HCH3   0   0.257   2.0071   0.8701  -0.8078
 03S  H313  H  HCH3   0   0.257   2.2343   0.0038   0.7240
 03S  OXT   O  OS    -1  -0.774  -0.6414  -0.0401  -1.3378

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   deloc   1.477  0.020  1.477
 03S  O12  S10   deloc   1.477  0.020  1.477
 03S  C13  S10   single  1.793  0.020  1.793
 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   deloc   1.476  0.020  1.476

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   105.50  3.000
 03S  OXT   S10  O12   113.10  3.000
 03S  C13   S10  O12   105.56  3.000
 03S  OXT   S10  O11   113.10  3.000
 03S  C13   S10  O11   105.64  3.000
 03S  O12   S10  O11   113.03  3.000
 03S  H313  C13  H213  109.17  3.000
 03S  H313  C13  H113  109.25  3.000
 03S  H213  C13  H113  109.30  3.000
 03S  H313  C13  S10   109.78  3.000
 03S  H213  C13  S10   109.67  3.000
 03S  H113  C13  S10   109.66  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  59.63  30.0  3

