# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 19 15:43:17 2020
#   Inital geometry file: a 42 line input string
#   Ligand name: [(1R)-2-amino-1-hydroxyethyl]phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC[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
 ODV  ODV  '[(1R)-2-amino-1-hydroxyethyl]phosphonic acid'  ligand  16  8  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ODV
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
 ODV  OAD  O  OH1   0  -0.748   1.9078  -1.0796  -0.1568
 ODV  PAH  P  P     0   1.343   0.9031   0.1589   0.0394
 ODV  OAE  O  O     0  -0.717   0.8212   0.7119   1.4141
 ODV  OAB  O  OH1   0  -0.750   1.3867   1.3172  -0.9705
 ODV  CAG  C  CH1   0  -0.229  -0.6451  -0.5315  -0.6485
 ODV  OAC  O  OH1   0  -0.673  -1.0292  -1.6317   0.1323
 ODV  CAF  C  CH2   0  -0.351  -1.7713   0.5109  -0.6665
 ODV  NAA  N  NH2   0  -0.814  -2.3001   0.6444   0.6799
 ODV  H1   H  HOH1  0   0.494   2.7261  -1.0085   0.3538
 ODV  H3   H  HOH1  0   0.490   1.5597   1.0402  -1.8795
 ODV  HAG  H  HCH1  0   0.279  -0.4449  -0.8604  -1.6740
 ODV  HAC  H  HOH1  0   0.446  -1.6337  -1.2400   0.7914
 ODV  HAF  H  HCH2  0   0.234  -1.4299   1.4457  -1.1228
 ODV  HAH  H  HCH2  0   0.265  -2.5669   0.1241  -1.3056
 ODV  HAI  H  HNH2  0   0.361  -1.7541   1.2977   1.2250
 ODV  HAJ  H  HNH2  0   0.371  -3.2498   0.9865   0.6596

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
 ODV  OAD  PAH  single  1.607  0.020  1.607
 ODV  PAH  OAE  double  1.484  0.020  1.484
 ODV  PAH  OAB  single  1.611  0.020  1.611
 ODV  PAH  CAG  single  1.829  0.020  1.829
 ODV  CAG  OAC  single  1.403  0.020  1.403
 ODV  CAG  CAF  single  1.535  0.020  1.535
 ODV  CAF  NAA  single  1.453  0.020  1.453
 ODV  OAD  H1   single  0.850  0.020  0.980
 ODV  OAB  H3   single  0.850  0.020  0.980
 ODV  CAG  HAG  single  0.970  0.020  1.090
 ODV  OAC  HAC  single  0.850  0.020  0.980
 ODV  CAF  HAF  single  0.970  0.020  1.090
 ODV  CAF  HAH  single  0.970  0.020  1.090
 ODV  NAA  HAI  single  0.890  0.020  1.040
 ODV  NAA  HAJ  single  0.890  0.020  1.040

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
 ODV  H1   OAD  PAH  114.07  3.000
 ODV  CAG  PAH  OAB  106.84  3.000
 ODV  CAG  PAH  OAE  116.24  3.000
 ODV  OAB  PAH  OAE  109.23  3.000
 ODV  CAG  PAH  OAD  101.09  3.000
 ODV  OAB  PAH  OAD  106.86  3.000
 ODV  OAE  PAH  OAD  115.78  3.000
 ODV  H3   OAB  PAH  115.94  3.000
 ODV  HAG  CAG  CAF  109.09  3.000
 ODV  HAG  CAG  OAC  109.61  3.000
 ODV  CAF  CAG  OAC  109.78  3.000
 ODV  HAG  CAG  PAH  108.10  3.000
 ODV  CAF  CAG  PAH  111.66  3.000
 ODV  OAC  CAG  PAH  108.57  3.000
 ODV  HAC  OAC  CAG  103.34  3.000
 ODV  HAH  CAF  HAF  106.61  3.000
 ODV  HAH  CAF  NAA  108.06  3.000
 ODV  HAF  CAF  NAA  114.92  3.000
 ODV  HAH  CAF  CAG  107.52  3.000
 ODV  HAF  CAF  CAG  110.86  3.000
 ODV  NAA  CAF  CAG  108.58  3.000
 ODV  HAJ  NAA  HAI  107.45  3.000
 ODV  HAJ  NAA  CAF  110.79  3.000
 ODV  HAI  NAA  CAF  111.25  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
 ODV  Var_01  HAI  NAA  CAF  CAG  84.85  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
 ODV  chir_01  CAG  PAH  OAC  CAF  negativ

