# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 26 04:53:34 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  17  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 OK
;

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   1.375  -1.0348   0.1200   0.1347
 S0H  C2    C  CH2   0  -0.777   0.5244  -0.6826   0.5727
 S0H  C3    C  CH1   0   0.044   1.7046  -0.2600  -0.2928
 S0H  O6    O  OH1   0  -0.663   1.7516   1.1514  -0.2812
 S0H  C1    C  CH3   0  -0.678   2.9980  -0.8752   0.2188
 S0H  O13   O  OH1   0  -0.754  -1.1798   0.0229  -1.4677
 S0H  O14   O  O     0  -0.714  -1.2514   1.5222   0.5617
 S0H  O15   O  OH1   0  -0.750  -2.0821  -0.9411   0.7498
 S0H  H21   H  HCH2  0   0.293   0.3957  -1.7642   0.4939
 S0H  H22   H  HCH2  0   0.286   0.7203  -0.4620   1.6265
 S0H  H3    H  HCH1  0   0.210   1.5322  -0.6263  -1.3134
 S0H  HO6   H  HOH1  0   0.453   2.4510   1.4319  -0.8801
 S0H  H11   H  HCH3  0   0.238   3.8422  -0.5702  -0.4028
 S0H  H12   H  HCH3  0   0.228   3.1983  -0.5666   1.2461
 S0H  H13A  H  HCH3  0   0.230   2.9486  -1.9642   0.1934
 S0H  H13   H  HOH1  0   0.487  -1.1105  -0.8669  -1.8365
 S0H  H15   H  HOH1  0   0.489  -2.9898  -0.6098   0.7892

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  1.808  0.020  1.808
 S0H  P1   O13   single  1.612  0.020  1.612
 S0H  P1   O14   double  1.482  0.020  1.482
 S0H  P1   O15   single  1.613  0.020  1.613
 S0H  C2   C3    single  1.523  0.020  1.523
 S0H  C2   H21   single  0.970  0.020  1.090
 S0H  C2   H22   single  0.970  0.020  1.090
 S0H  C3   O6    single  1.412  0.020  1.412
 S0H  C3   C1    single  1.521  0.020  1.521
 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
 S0H  O13  H13   single  0.850  0.020  0.980
 S0H  O15  H15   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
 S0H  O15   P1   O14  114.70  3.000
 S0H  O15   P1   O13  106.33  3.000
 S0H  O14   P1   O13  109.29  3.000
 S0H  O15   P1   C2   100.11  3.000
 S0H  O14   P1   C2   118.46  3.000
 S0H  O13   P1   C2   106.96  3.000
 S0H  H22   C2   H21  106.87  3.000
 S0H  H22   C2   C3   110.64  3.000
 S0H  H21   C2   C3   108.97  3.000
 S0H  H22   C2   P1   107.35  3.000
 S0H  H21   C2   P1   108.70  3.000
 S0H  C3    C2   P1   114.05  3.000
 S0H  H3    C3   C1   108.13  3.000
 S0H  H3    C3   O6   110.26  3.000
 S0H  C1    C3   O6   111.91  3.000
 S0H  H3    C3   C2   108.29  3.000
 S0H  C1    C3   C2   110.83  3.000
 S0H  O6    C3   C2   107.36  3.000
 S0H  HO6   O6   C3   108.08  3.000
 S0H  H13A  C1   H12  108.23  3.000
 S0H  H13A  C1   H11  107.51  3.000
 S0H  H12   C1   H11  108.36  3.000
 S0H  H13A  C1   C3   110.95  3.000
 S0H  H12   C1   C3   111.00  3.000
 S0H  H11   C1   C3   110.67  3.000
 S0H  H13   O13  P1   115.39  3.000
 S0H  H15   O15  P1   113.55  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  46.86  30.0  2

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

