# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 18:29:03 2020
#   Inital geometry file: a 44 line input string
#   Ligand name: [(2S)-2-hydroxypropyl]phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](O)C[P](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
 S0H  S0H  '[(2S)-2-hydroxypropyl]phosphonic acid'  ligand  15  8  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_S0H
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
 S0H  P1    P  P      0   1.164  -1.1312   0.0048  -0.0120
 S0H  C2    C  CH2    0  -0.725   0.5428  -0.6356   0.5115
 S0H  C3    C  CH1    0   0.059   1.7406  -0.1510  -0.2831
 S0H  O6    O  OH1    0  -0.672   1.8703   1.2530  -0.1146
 S0H  C1    C  CH3    0  -0.686   3.0276  -0.8577   0.1295
 S0H  O13   O  OP    -1  -0.917  -1.1623  -0.1807  -1.5376
 S0H  O14   O  O      0  -0.911  -1.2208   1.4678   0.4353
 S0H  O15   O  OP    -1  -0.923  -2.1140  -0.9130   0.7359
 S0H  H21   H  HCH2   0   0.185   0.5226  -1.7272   0.4168
 S0H  H22   H  HCH2   0   0.181   0.7099  -0.4351   1.5782
 S0H  H3    H  HCH1   0   0.166   1.5495  -0.3814  -1.3412
 S0H  HO6   H  HOH1   0   0.433   2.6764   1.5250  -0.5638
 S0H  H11   H  HCH3   0   0.217   3.8883  -0.4986  -0.4424
 S0H  H12   H  HCH3   0   0.212   3.2371  -0.7008   1.1902
 S0H  H13A  H  HCH3   0   0.216   2.9514  -1.9327  -0.0403

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
 S0H  P1  C2    single  1.867  0.020  1.867
 S0H  P1  O13   deloc   1.537  0.020  1.537
 S0H  P1  O14   deloc   1.533  0.020  1.533
 S0H  P1  O15   deloc   1.539  0.020  1.539
 S0H  C2  C3    single  1.517  0.020  1.517
 S0H  C2  H21   single  0.970  0.020  1.090
 S0H  C2  H22   single  0.970  0.020  1.090
 S0H  C3  O6    single  1.420  0.020  1.420
 S0H  C3  C1    single  1.525  0.020  1.525
 S0H  C3  H3    single  0.970  0.020  1.090
 S0H  O6  HO6   single  0.850  0.020  0.980
 S0H  C1  H11   single  0.970  0.020  1.090
 S0H  C1  H12   single  0.970  0.020  1.090
 S0H  C1  H13A  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
 S0H  O15   P1  O14  112.97  3.000
 S0H  O15   P1  O13  113.42  3.000
 S0H  O14   P1  O13  113.81  3.000
 S0H  O15   P1  C2   103.40  3.000
 S0H  O14   P1  C2   107.34  3.000
 S0H  O13   P1  C2   104.78  3.000
 S0H  H22   C2  H21  105.58  3.000
 S0H  H22   C2  C3   109.29  3.000
 S0H  H21   C2  C3   106.71  3.000
 S0H  H22   C2  P1   110.25  3.000
 S0H  H21   C2  P1   107.51  3.000
 S0H  C3    C2  P1   116.84  3.000
 S0H  H3    C3  C1   108.05  3.000
 S0H  H3    C3  O6   109.71  3.000
 S0H  C1    C3  O6   110.43  3.000
 S0H  H3    C3  C2   107.45  3.000
 S0H  C1    C3  C2   112.12  3.000
 S0H  O6    C3  C2   109.02  3.000
 S0H  HO6   O6  C3   107.49  3.000
 S0H  H13A  C1  H12  107.82  3.000
 S0H  H13A  C1  H11  107.27  3.000
 S0H  H12   C1  H11  108.03  3.000
 S0H  H13A  C1  C3   110.83  3.000
 S0H  H12   C1  C3   110.97  3.000
 S0H  H11   C1  C3   111.74  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
 S0H  Var_01  O13  P1  C2  C3  47.72  30.0  3

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
 S0H  chir_01  C3  C2  O6  C1  negativ

