# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 01:29:26 2020
#   Inital geometry file: a 44 line input string
#   Ligand name: [(1S)-1-hydroxypropyl]phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H](O)[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
 1JJ  1JJ  '[(1S)-1-hydroxypropyl]phosphonic acid'  ligand  17  8  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1JJ
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
 1JJ  C1  C  CH1   0  -0.236  -0.7583  -0.2931   0.3619
 1JJ  C2  C  CH2   0  -0.493  -1.7721   0.6941  -0.2066
 1JJ  C3  C  CH3   0  -0.656  -3.2048   0.3258   0.1564
 1JJ  O1  O  OH1   0  -0.756   1.1823  -0.0067  -1.5771
 1JJ  O2  O  O     0  -0.712   1.2649   1.6530   0.3354
 1JJ  P1  P  P     0   1.366   0.9540   0.2425  -0.0007
 1JJ  O3  O  OH1   0  -0.657  -0.9557  -1.6172  -0.0787
 1JJ  O4  O  OH1   0  -0.746   1.8062  -0.8844   0.7633
 1JJ  H1  H  HCH1  0   0.274  -0.8553  -0.3039   1.4530
 1JJ  H2  H  HCH2  0   0.250  -1.5414   1.6904   0.1744
 1JJ  H3  H  HCH2  0   0.238  -1.6653   0.7482  -1.2951
 1JJ  H4  H  HCH3  0   0.226  -3.4969  -0.6363  -0.2632
 1JJ  H5  H  HCH3  0   0.225  -3.3341   0.2741   1.2386
 1JJ  H6  H  HCH3  0   0.238  -3.8992   1.0730  -0.2266
 1JJ  H7  H  HOH1  0   0.489   1.2837  -0.9266  -1.8521
 1JJ  H8  H  HOH1  0   0.454  -1.1887  -1.6032  -1.0134
 1JJ  H9  H  HOH1  0   0.495   2.7621  -0.7357   0.7511

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
 1JJ  O2  P1  double  1.483  0.020  1.483
 1JJ  O4  P1  single  1.606  0.020  1.606
 1JJ  P1  O1  single  1.612  0.020  1.612
 1JJ  P1  C1  single  1.830  0.020  1.830
 1JJ  O3  C1  single  1.409  0.020  1.409
 1JJ  C1  C2  single  1.525  0.020  1.525
 1JJ  C2  C3  single  1.523  0.020  1.523
 1JJ  C1  H1  single  0.970  0.020  1.090
 1JJ  C2  H2  single  0.970  0.020  1.090
 1JJ  C2  H3  single  0.970  0.020  1.090
 1JJ  C3  H4  single  0.970  0.020  1.090
 1JJ  C3  H5  single  0.970  0.020  1.090
 1JJ  C3  H6  single  0.970  0.020  1.090
 1JJ  O1  H7  single  0.850  0.020  0.980
 1JJ  O3  H8  single  0.850  0.020  0.980
 1JJ  O4  H9  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
 1JJ  H1  C1  O3  106.83  3.000
 1JJ  H1  C1  P1  106.44  3.000
 1JJ  O3  C1  P1  110.12  3.000
 1JJ  H1  C1  C2  108.59  3.000
 1JJ  O3  C1  C2  113.49  3.000
 1JJ  P1  C1  C2  111.02  3.000
 1JJ  H3  C2  H2  106.34  3.000
 1JJ  H3  C2  C3  109.91  3.000
 1JJ  H2  C2  C3  109.65  3.000
 1JJ  H3  C2  C1  109.73  3.000
 1JJ  H2  C2  C1  108.68  3.000
 1JJ  C3  C2  C1  112.33  3.000
 1JJ  H6  C3  H5  107.79  3.000
 1JJ  H6  C3  H4  107.42  3.000
 1JJ  H5  C3  H4  107.97  3.000
 1JJ  H6  C3  C2  110.47  3.000
 1JJ  H5  C3  C2  111.06  3.000
 1JJ  H4  C3  C2  111.96  3.000
 1JJ  H7  O1  P1  116.14  3.000
 1JJ  O4  P1  O2  116.63  3.000
 1JJ  O4  P1  O1  106.35  3.000
 1JJ  O2  P1  O1  109.81  3.000
 1JJ  O1  P1  C1  106.31  3.000
 1JJ  O4  P1  C1  101.35  3.000
 1JJ  O2  P1  C1  115.44  3.000
 1JJ  H8  O3  C1  108.87  3.000
 1JJ  H9  O4  P1  114.23  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
 1JJ  Var_01  H4  C3  C2  C1  -62.82  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
 1JJ  chir_01  C1  P1  O3  C2  positiv

