# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 04:31:28 2022
#   Inital geometry file: a 31 line input string
#   Ligand name: methyl hydrogen sulfate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[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
 V5B  V5B  "methyl sulfate"  ligand  9  6  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_V5B
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
 V5B  C6   C  CH3    0  -0.409  -10.9819  19.8427  -21.8739
 V5B  O7   O  OC2    0  -0.604  -11.8400  19.0691  -22.6973
 V5B  S13  S  S      0   1.565  -13.4547  19.3542  -22.5702
 V5B  O14  O  OS     0  -0.745  -13.6272  20.7822  -22.8510
 V5B  O15  O  OS     0  -0.735  -13.9719  18.4568  -23.6001
 V5B  O16  O  OS    -1  -0.745  -13.8160  18.9772  -21.2019
 V5B  H1   H  HCH3   0   0.237   -9.9737  19.4622  -22.0286
 V5B  H2   H  HCH3   0   0.219  -10.9990  20.9007  -22.1435
 V5B  H3   H  HCH3   0   0.217  -11.2271  19.7447  -20.8137

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
 V5B  O15  S13  deloc   1.461  0.020  1.461
 V5B  O14  S13  deloc   1.466  0.020  1.466
 V5B  S13  O7   single  1.645  0.020  1.645
 V5B  S13  O16  deloc   1.465  0.020  1.465
 V5B  O7   C6   single  1.419  0.020  1.419
 V5B  C6   H1   single  0.970  0.020  1.090
 V5B  C6   H2   single  0.970  0.020  1.090
 V5B  C6   H3   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
 V5B  H3   C6   H2   108.84  3.000
 V5B  H3   C6   H1   108.33  3.000
 V5B  H2   C6   H1   108.54  3.000
 V5B  H3   C6   O7   112.24  3.000
 V5B  H2   C6   O7   112.05  3.000
 V5B  H1   C6   O7   106.68  3.000
 V5B  S13  O7   C6   117.04  3.000
 V5B  O16  S13  O15  114.41  3.000
 V5B  O16  S13  O14  113.63  3.000
 V5B  O15  S13  O14  114.95  3.000
 V5B  O16  S13  O7   105.65  3.000
 V5B  O14  S13  O7   105.65  3.000
 V5B  O15  S13  O7   100.76  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
 V5B  Var_01  O15  S13  O7  C6   176.60  30.0  3
 V5B  Var_02  O14  S13  O7  C6    56.66  30.0  3
 V5B  Var_03  O16  S13  O7  C6   -64.05  30.0  3
 V5B  Var_04  H1   C6   O7  S13  175.27  30.0  3
 V5B  Var_05  H2   C6   O7  S13  -66.06  30.0  3
 V5B  Var_06  H3   C6   O7  S13   56.77  30.0  3

