# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 19:35:10 2020
#   Inital geometry file: a 38 line input string
#   Ligand name: (2-hydroxyethyl)phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCC[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
 2HE  2HE  '(2-hydroxyethyl)phosphonic acid'  ligand  14  7  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2HE
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
 2HE  O3   O  OH1   0  -0.744  -1.7929  -1.0009   0.6545
 2HE  P    P  P     0   1.354  -0.8481   0.0421  -0.1206
 2HE  O1   O  O     0  -0.716  -1.0541   0.1542  -1.5844
 2HE  O2   O  OH1   0  -0.750  -1.0946   1.4837   0.5532
 2HE  CA   C  CH2   0  -0.770   0.7832  -0.5159   0.4021
 2HE  CB   C  CH2   0  -0.141   1.8944   0.3004  -0.2407
 2HE  O4   O  OH1   0  -0.668   3.1233  -0.2038   0.2283
 2HE  HO3  H  HOH1  0   0.494  -2.7308  -0.9268   0.4298
 2HE  HO2  H  HOH1  0   0.490  -1.0324   1.5071   1.5169
 2HE  HA   H  HCH2  0   0.287   0.8504  -0.4611   1.4919
 2HE  HAA  H  HCH2  0   0.290   0.8819  -1.5676   0.1216
 2HE  HB   H  HCH2  0   0.209   1.8175   0.2228  -1.3312
 2HE  HBA  H  HCH2  0   0.207   1.7726   1.3599   0.0146
 2HE  HO4  H  HOH1  0   0.457   3.8281   0.3107  -0.1757

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
 2HE  P   O3   single  1.607  0.020  1.607
 2HE  O3  HO3  single  0.850  0.020  0.980
 2HE  O1  P    double  1.483  0.020  1.483
 2HE  O2  P    single  1.610  0.020  1.610
 2HE  P   CA   single  1.802  0.020  1.802
 2HE  O2  HO2  single  0.850  0.020  0.980
 2HE  CA  CB   single  1.521  0.020  1.521
 2HE  CA  HA   single  0.970  0.020  1.090
 2HE  CA  HAA  single  0.970  0.020  1.090
 2HE  O4  CB   single  1.409  0.020  1.409
 2HE  CB  HB   single  0.970  0.020  1.090
 2HE  CB  HBA  single  0.970  0.020  1.090
 2HE  O4  HO4  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
 2HE  HO3  O3  P   114.11  3.000
 2HE  CA   P   O2  107.13  3.000
 2HE  CA   P   O1  115.83  3.000
 2HE  O2   P   O1  108.92  3.000
 2HE  CA   P   O3  101.04  3.000
 2HE  O2   P   O3  106.81  3.000
 2HE  O1   P   O3  116.34  3.000
 2HE  HO2  O2  P   115.42  3.000
 2HE  HAA  CA  HA  107.37  3.000
 2HE  HAA  CA  CB  109.99  3.000
 2HE  HA   CA  CB  110.45  3.000
 2HE  HAA  CA  P   107.78  3.000
 2HE  HA   CA  P   109.23  3.000
 2HE  CB   CA  P   111.87  3.000
 2HE  HBA  CB  HB  106.99  3.000
 2HE  HBA  CB  O4  111.42  3.000
 2HE  HB   CB  O4  111.54  3.000
 2HE  HBA  CB  CA  109.81  3.000
 2HE  HB   CB  CA  109.34  3.000
 2HE  O4   CB  CA  107.72  3.000
 2HE  HO4  O4  CB  107.94  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
 2HE  Var_01  CB  CA  P   O3  178.25  30.0  3
 2HE  Var_02  O4  CB  CA  P   179.83  30.0  3

