# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 14:15:34 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: 3-hydroxypropane-1-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCC[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
 54O  54O  '3-hydroxypropane-1-sulfonic acid'  ligand  15  8  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_54O
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
 54O  C2  C  CH2    0  -0.463   1.4423  -0.2059  -0.0025
 54O  O2  O  OS     0  -0.772  -1.3843  -0.8514   1.1849
 54O  S1  S  S      0   1.402  -1.3246  -0.0240  -0.0375
 54O  O3  O  OS     0  -0.772  -1.3536  -0.8267  -1.2773
 54O  O1  O  OS    -1  -0.769  -2.3109   1.0752  -0.0384
 54O  C3  C  CH2    0  -0.637   0.2862   0.7802  -0.0097
 54O  C1  C  CH2    0  -0.136   2.7737   0.5222   0.0172
 54O  O4  O  OH1    0  -0.674   3.8134  -0.4317   0.0245
 54O  H1  H  HCH2   0   0.234   1.3679  -0.8544   0.8736
 54O  H2  H  HCH2   0   0.234   1.3880  -0.8437  -0.8880
 54O  H3  H  HCH2   0   0.259   0.3094   1.4181   0.8771
 54O  H4  H  HCH2   0   0.259   0.3323   1.4320  -0.8853
 54O  H5  H  HCH2   0   0.191   2.8392   1.1804  -0.8599
 54O  H6  H  HCH2   0   0.191   2.8183   1.1714   0.9022
 54O  H7  H  HOH1   0   0.453   4.6512   0.0393   0.0351

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
 54O  O3  S1  deloc   1.477  0.020  1.477
 54O  O2  S1  deloc   1.477  0.020  1.477
 54O  S1  O1  deloc   1.477  0.020  1.477
 54O  S1  C3  single  1.801  0.020  1.801
 54O  C2  C3  single  1.520  0.020  1.520
 54O  C2  C1  single  1.518  0.020  1.518
 54O  C1  O4  single  1.411  0.020  1.411
 54O  C2  H1  single  0.970  0.020  1.090
 54O  C2  H2  single  0.970  0.020  1.090
 54O  C3  H3  single  0.970  0.020  1.090
 54O  C3  H4  single  0.970  0.020  1.090
 54O  C1  H5  single  0.970  0.020  1.090
 54O  C1  H6  single  0.970  0.020  1.090
 54O  O4  H7  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
 54O  H2  C2  H1  107.46  3.000
 54O  H2  C2  C1  109.52  3.000
 54O  H1  C2  C1  109.52  3.000
 54O  H2  C2  C3  109.70  3.000
 54O  H1  C2  C3  109.70  3.000
 54O  C1  C2  C3  110.87  3.000
 54O  C3  S1  O1  105.37  3.000
 54O  C3  S1  O3  105.85  3.000
 54O  O1  S1  O3  113.01  3.000
 54O  C3  S1  O2  105.87  3.000
 54O  O1  S1  O2  112.98  3.000
 54O  O3  S1  O2  112.91  3.000
 54O  H4  C3  H3  107.53  3.000
 54O  H4  C3  S1  106.97  3.000
 54O  H3  C3  S1  107.00  3.000
 54O  H4  C3  C2  111.02  3.000
 54O  H3  C3  C2  111.03  3.000
 54O  S1  C3  C2  113.01  3.000
 54O  H6  C1  H5  106.66  3.000
 54O  H6  C1  O4  111.43  3.000
 54O  H5  C1  O4  111.43  3.000
 54O  H6  C1  C2  109.24  3.000
 54O  H5  C1  C2  109.24  3.000
 54O  O4  C1  C2  108.80  3.000
 54O  H7  O4  C1  108.12  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
 54O  Var_01  O3  S1  C3  C2  -60.16  30.0  3
 54O  Var_02  C1  C2  C3  S1  179.84  30.0  1
 54O  Var_03  O4  C1  C2  C3  179.94  30.0  3

