# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 19:21:29 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  14  8  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  OP    -1  -0.899   1.9580  -0.6846  -0.6796
 ODV  PAH  P  P      0   1.157   0.8355  -0.0680   0.1593
 ODV  OAE  O  O      0  -0.851   0.7263  -0.6859   1.5779
 ODV  OAB  O  OP    -1  -0.956   0.8221   1.4641   0.1411
 ODV  CAG  C  CH1    0  -0.201  -0.7939  -0.6839  -0.5731
 ODV  OAC  O  OH1    0  -0.683  -1.2469  -1.6800   0.3138
 ODV  CAF  C  CH2    0  -0.323  -1.8538   0.3868  -0.7893
 ODV  NAA  N  NH2    0  -0.874  -2.1832   1.1035   0.4401
 ODV  HAG  H  HCH1   0   0.126  -0.5970  -1.1418  -1.5534
 ODV  HAC  H  HOH1   0   0.434  -0.7112  -1.4758   1.1145
 ODV  HAF  H  HCH2   0   0.154  -1.4843   1.0439  -1.5912
 ODV  HAH  H  HCH2   0   0.227  -2.7722  -0.0659  -1.1788
 ODV  HAI  H  HNH2   0   0.357  -1.3768   1.6826   0.6553
 ODV  HAJ  H  HNH2   0   0.331  -2.9476   1.7416   0.2518

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  deloc   1.531  0.020  1.531
 ODV  PAH  OAE  deloc   1.551  0.020  1.551
 ODV  PAH  OAB  deloc   1.532  0.020  1.532
 ODV  PAH  CAG  single  1.890  0.020  1.890
 ODV  CAG  OAC  single  1.409  0.020  1.409
 ODV  CAG  CAF  single  1.522  0.020  1.522
 ODV  CAF  NAA  single  1.461  0.020  1.461
 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  CAG  PAH  OAB  108.29  3.000
 ODV  CAG  PAH  OAE   99.44  3.000
 ODV  OAB  PAH  OAE  114.11  3.000
 ODV  CAG  PAH  OAD  106.77  3.000
 ODV  OAB  PAH  OAD  113.74  3.000
 ODV  OAE  PAH  OAD  113.09  3.000
 ODV  HAG  CAG  CAF  106.91  3.000
 ODV  HAG  CAG  OAC  108.92  3.000
 ODV  CAF  CAG  OAC  111.29  3.000
 ODV  HAG  CAG  PAH  109.08  3.000
 ODV  CAF  CAG  PAH  115.23  3.000
 ODV  OAC  CAG  PAH  105.30  3.000
 ODV  HAC  OAC  CAG  100.97  3.000
 ODV  HAH  CAF  HAF  105.61  3.000
 ODV  HAH  CAF  NAA  108.24  3.000
 ODV  HAF  CAF  NAA  113.33  3.000
 ODV  HAH  CAF  CAG  110.10  3.000
 ODV  HAF  CAF  CAG  106.84  3.000
 ODV  NAA  CAF  CAG  112.49  3.000
 ODV  HAJ  NAA  HAI  106.21  3.000
 ODV  HAJ  NAA  CAF  108.82  3.000
 ODV  HAI  NAA  CAF  106.20  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  71.02  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

