# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 12:18:15 2020
#   Inital geometry file: a 37 line input string
#   Ligand name: (2R)-2,3-dihydroxypropane-1-sulfenic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H](O)CSO
#
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
 SGL  SGL  '(2R)-2,3-dihydroxypropane-1-sulfenic acid'  ligand  15  7  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SGL
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
 SGL  C1   C  CH2   0  -0.644  -0.3439  -0.8312  -0.2175
 SGL  S1   S  S2    0   0.276  -1.9134  -0.3930   0.5507
 SGL  C2   C  CH1   0   0.024   0.8643  -0.0825   0.3372
 SGL  O2   O  OH1   0  -0.652   0.6774   1.3102   0.3584
 SGL  C3   C  CH2   0  -0.154   2.1064  -0.4878  -0.4419
 SGL  O3   O  OH1   0  -0.669   3.2368   0.1025   0.1519
 SGL  O4   O  OH1   0  -0.740  -2.3095   1.0300  -0.2176
 SGL  H11  H  HCH2  0   0.284  -0.2324  -1.9042  -0.0391
 SGL  H12  H  HCH2  0   0.278  -0.4391  -0.7043  -1.3008
 SGL  H2   H  HCH1  0   0.233   0.9975  -0.3774   1.3828
 SGL  HO2  H  HOH1  0   0.441   0.4237   1.6036  -0.5231
 SGL  H31  H  HCH2  0   0.196   2.1750  -1.5841  -0.4446
 SGL  H32  H  HCH2  0   0.194   1.9862  -0.1776  -1.4903
 SGL  HO3  H  HOH1  0   0.455   4.0049  -0.1267  -0.3785
 SGL  HO4  H  HOH1  0   0.476  -2.8175   0.8118  -1.0094

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
 SGL  C1  S1   single  1.801  0.020  1.801
 SGL  C1  C2   single  1.526  0.020  1.526
 SGL  C1  H11  single  0.970  0.020  1.090
 SGL  C1  H12  single  0.970  0.020  1.090
 SGL  S1  O4   single  1.665  0.020  1.665
 SGL  C2  O2   single  1.405  0.020  1.405
 SGL  C2  C3   single  1.521  0.020  1.521
 SGL  C2  H2   single  0.970  0.020  1.090
 SGL  O2  HO2  single  0.850  0.020  0.980
 SGL  C3  O3   single  1.407  0.020  1.407
 SGL  C3  H31  single  0.970  0.020  1.090
 SGL  C3  H32  single  0.970  0.020  1.090
 SGL  O3  HO3  single  0.850  0.020  0.980
 SGL  O4  HO4  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
 SGL  H12  C1  H11  106.50  3.000
 SGL  H12  C1  C2   111.82  3.000
 SGL  H11  C1  C2   109.97  3.000
 SGL  H12  C1  S1   108.54  3.000
 SGL  H11  C1  S1   104.95  3.000
 SGL  C2   C1  S1   114.55  3.000
 SGL  O4   S1  C1   102.61  3.000
 SGL  H2   C2  C3   108.55  3.000
 SGL  H2   C2  O2   105.59  3.000
 SGL  C3   C2  O2   112.35  3.000
 SGL  H2   C2  C1   108.15  3.000
 SGL  C3   C2  C1   109.25  3.000
 SGL  O2   C2  C1   112.74  3.000
 SGL  HO2  O2  C2   108.86  3.000
 SGL  H32  C3  H31  106.62  3.000
 SGL  H32  C3  O3   111.83  3.000
 SGL  H31  C3  O3   111.69  3.000
 SGL  H32  C3  C2   108.89  3.000
 SGL  H31  C3  C2   108.55  3.000
 SGL  O3   C3  C2   109.16  3.000
 SGL  HO3  O3  C3   108.02  3.000
 SGL  HO4  O4  S1   108.08  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
 SGL  Var_01  H11  C1  S1  O4  -159.29  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 SGL  chir_01  C2  C1  O2  C3  positiv

