# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 20 21:41:55 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: (2R)-2-hydroxy-3-(sulfooxy)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H](CO[S](O)(=O)=O)C(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
 OSL  OSL  '(2R)-2-hydroxy-3-(sulfooxy)propanoic acid'  ligand  17  11  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_OSL
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
 OSL  C24   C  C     0   0.506   2.8668  -0.1995   0.1018
 OSL  C25   C  CH1   0  -0.108   1.6043   0.4153  -0.4934
 OSL  C26   C  CH2   0  -0.206   0.3791  -0.2963   0.0732
 OSL  O66   O  O     0  -0.422   3.6525   0.4175   0.7698
 OSL  O67   O  OH1   0  -0.638   1.5687   1.7904  -0.3011
 OSL  O68   O  OC2   0  -0.567  -0.7563   0.2967  -0.5826
 OSL  S69   S  S     0   1.667  -2.2164  -0.1270  -0.1415
 OSL  O70   O  OS    0  -0.618  -3.0804   0.5868  -1.0356
 OSL  O71   O  OS    0  -0.631  -2.2981  -1.5564   0.0173
 OSL  O72   O  OS    0  -0.708  -2.3579   0.5741   1.2742
 OSL  O7    O  OH1   0  -0.585   2.9785  -1.4806  -0.2048
 OSL  H25   H  HCH1  0   0.303   1.6330   0.2437  -1.5748
 OSL  H26   H  HCH2  0   0.279   0.4121  -1.3654  -0.1340
 OSL  H26A  H  HCH2  0   0.267   0.3154  -0.1424   1.1546
 OSL  HO67  H  HOH1  0   0.455   1.6827   1.9888   0.6357
 OSL  H5    H  H     0   0.515  -2.2727  -0.0466   2.0167
 OSL  H6    H  HOH1  0   0.492   3.7752  -1.8607   0.1969

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
 OSL  C24  C25   single  1.525  0.020  1.525
 OSL  C24  O66   double  1.202  0.020  1.202
 OSL  C24  O7    single  1.322  0.020  1.322
 OSL  C25  C26   single  1.526  0.020  1.526
 OSL  C25  O67   single  1.389  0.020  1.389
 OSL  C25  H25   single  0.970  0.020  1.090
 OSL  C26  O68   single  1.439  0.020  1.439
 OSL  C26  H26   single  0.970  0.020  1.090
 OSL  C26  H26A  single  0.970  0.020  1.090
 OSL  O67  HO67  single  0.850  0.020  0.980
 OSL  O68  S69   single  1.583  0.020  1.583
 OSL  S69  O70   double  1.434  0.020  1.434
 OSL  S69  O71   double  1.441  0.020  1.441
 OSL  S69  O72   single  1.586  0.020  1.586
 OSL  O72  H5    single  0.850  0.020  0.980
 OSL  O7   H6    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
 OSL  O7    C24  O66  124.84  3.000
 OSL  O7    C24  C25  111.72  3.000
 OSL  O66   C24  C25  123.44  3.000
 OSL  H25   C25  O67  107.01  3.000
 OSL  H25   C25  C26  108.33  3.000
 OSL  O67   C25  C26  112.94  3.000
 OSL  H25   C25  C24  107.48  3.000
 OSL  O67   C25  C24  111.49  3.000
 OSL  C26   C25  C24  109.37  3.000
 OSL  H26A  C26  H26  109.14  3.000
 OSL  H26A  C26  O68  110.27  3.000
 OSL  H26   C26  O68  109.98  3.000
 OSL  H26A  C26  C25  110.37  3.000
 OSL  H26   C26  C25  111.26  3.000
 OSL  O68   C26  C25  105.79  3.000
 OSL  HO67  O67  C25  109.58  3.000
 OSL  S69   O68  C26  119.37  3.000
 OSL  O72   S69  O71  109.58  3.000
 OSL  O72   S69  O70  106.43  3.000
 OSL  O71   S69  O70  121.91  3.000
 OSL  O72   S69  O68  102.28  3.000
 OSL  O71   S69  O68  110.40  3.000
 OSL  O70   S69  O68  104.41  3.000
 OSL  H5    O72  S69  113.08  3.000
 OSL  H6    O7   C24  110.68  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
 OSL  CONST_01  H6   O7   C24  C25   180.00   0.0  0
 OSL  Var_01    O70  S69  O68  C26  -176.89  30.0  3
 OSL  Var_02    H26  C26  O68  S69    64.76  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
 OSL  chir_01  C25  C24  C26  O67  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 OSL  plan-1  C24  0.020
 OSL  plan-1  C25  0.020
 OSL  plan-1  O66  0.020
 OSL  plan-1  O7   0.020
 OSL  plan-1  H6   0.020

