# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 10:08:27 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  15  11  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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   0.388   2.8634  -0.2064   0.1246
 OSL  C25   C  CH1    0  -0.119   1.5818   0.4637  -0.4303
 OSL  C26   C  CH2    0  -0.165   0.3569  -0.1607   0.2094
 OSL  O66   O  O      0  -0.605   3.6765   0.5864   0.6490
 OSL  O67   O  OH1    0  -0.692   1.6339   1.8465  -0.2000
 OSL  O68   O  OC2    0  -0.616  -0.7984   0.4336  -0.3777
 OSL  S69   S  S      0   1.576  -2.2555  -0.1989   0.0186
 OSL  O70   O  OS     0  -0.741  -3.1473   0.6673  -0.7503
 OSL  O71   O  OS     0  -0.750  -2.2245  -1.5924  -0.4356
 OSL  O72   O  OS    -1  -0.750  -2.3732  -0.0592   1.4730
 OSL  O7    O  OC    -1  -0.590   2.9697  -1.4354   0.0034
 OSL  H25   H  HCH1   0   0.208   1.5414   0.2610  -1.5114
 OSL  H26   H  HCH2   0   0.216   0.3693  -1.2390   0.0342
 OSL  H26A  H  HCH2   0   0.212   0.3674   0.0121   1.2914
 OSL  HO67  H  HOH1   0   0.427   2.4835   1.9413   0.2705

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  1.549  0.020  1.549
 OSL  C24  O66   deloc   1.251  0.020  1.251
 OSL  C24  O7    deloc   1.240  0.020  1.240
 OSL  C25  C26   single  1.516  0.020  1.516
 OSL  C25  O67   single  1.403  0.020  1.403
 OSL  C25  H25   single  0.970  0.020  1.090
 OSL  C26  O68   single  1.426  0.020  1.426
 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  1.637  0.020  1.637
 OSL  S69  O70   deloc   1.462  0.020  1.462
 OSL  S69  O71   deloc   1.466  0.020  1.466
 OSL  S69  O72   deloc   1.466  0.020  1.466

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  127.85  3.000
 OSL  O7    C24  C25  117.70  3.000
 OSL  O66   C24  C25  114.44  3.000
 OSL  H25   C25  O67  110.13  3.000
 OSL  H25   C25  C26  107.99  3.000
 OSL  O67   C25  C26  111.51  3.000
 OSL  H25   C25  C24  107.61  3.000
 OSL  O67   C25  C24  109.69  3.000
 OSL  C26   C25  C24  109.82  3.000
 OSL  H26A  C26  H26  108.30  3.000
 OSL  H26A  C26  O68  110.40  3.000
 OSL  H26   C26  O68  110.77  3.000
 OSL  H26A  C26  C25  110.11  3.000
 OSL  H26   C26  C25  109.24  3.000
 OSL  O68   C26  C25  108.01  3.000
 OSL  HO67  O67  C25  101.96  3.000
 OSL  S69   O68  C26  117.42  3.000
 OSL  O72   S69  O71  113.56  3.000
 OSL  O72   S69  O70  114.61  3.000
 OSL  O71   S69  O70  114.40  3.000
 OSL  O72   S69  O68  105.95  3.000
 OSL  O71   S69  O68  105.87  3.000
 OSL  O70   S69  O68  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
 OSL  Var_01  O70  S69  O68  C26  179.41  30.0  3
 OSL  Var_02  H26  C26  O68  S69   53.33  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

