# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 20:53:49 2020
#   Inital geometry file: a 42 line input string
#   Ligand name: prop-2-en-1-ylphosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P](O)(=O)CC=C
#
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
 57H  57H  'prop-2-en-1-ylphosphonic acid'  ligand  12  7  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_57H
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
 57H  PAG  P  P      0   1.163  -0.7781  -0.0326   0.1048
 57H  OAD  O  OP    -1  -0.911  -1.8629  -0.7445  -0.7144
 57H  OAB  O  O      0  -0.907  -0.5292  -0.6606   1.4794
 57H  CAF  C  CH2    0  -0.775   0.8025  -0.3296  -0.8707
 57H  O1   O  OP    -1  -0.910  -0.9244   1.4941   0.1338
 57H  H2   H  HCH2   0   0.196   0.9935  -1.4037  -0.9640
 57H  H3   H  HCH2   0   0.201   0.6348   0.0532  -1.8840
 57H  C1   C  C1     0  -0.127   1.9756   0.3526  -0.2735
 57H  C2   C  C2     0  -0.569   3.0555  -0.2327   0.2420
 57H  H4   H  H      0   0.214   1.9107   1.4369  -0.2294
 57H  H6   H  H      0   0.210   3.1793  -1.3104   0.2340
 57H  H7   H  H      0   0.214   3.8545   0.3411   0.6949

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
 57H  OAB  PAG  deloc   1.532  0.020  1.532
 57H  CAF  PAG  single  1.881  0.020  1.881
 57H  PAG  OAD  deloc   1.534  0.020  1.534
 57H  PAG  O1   deloc   1.534  0.020  1.534
 57H  CAF  H2   single  0.970  0.020  1.090
 57H  CAF  H3   single  0.970  0.020  1.090
 57H  CAF  C1   single  1.483  0.020  1.483
 57H  C1   C2   double  1.332  0.020  1.332
 57H  C1   H4   single  0.930  0.020  1.080
 57H  C2   H6   single  0.930  0.020  1.080
 57H  C2   H7   single  0.930  0.020  1.080

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
 57H  O1   PAG  CAF  104.31  3.000
 57H  O1   PAG  OAB  113.99  3.000
 57H  CAF  PAG  OAB  105.32  3.000
 57H  O1   PAG  OAD  113.86  3.000
 57H  CAF  PAG  OAD  104.12  3.000
 57H  OAB  PAG  OAD  113.81  3.000
 57H  C1   CAF  H3   109.44  3.000
 57H  C1   CAF  H2   110.34  3.000
 57H  H3   CAF  H2   106.89  3.000
 57H  C1   CAF  PAG  112.54  3.000
 57H  H3   CAF  PAG  107.20  3.000
 57H  H2   CAF  PAG  110.22  3.000
 57H  H4   C1   C2   118.09  3.000
 57H  H4   C1   CAF  115.34  3.000
 57H  C2   C1   CAF  126.52  3.000
 57H  H7   C2   H6   116.44  3.000
 57H  H7   C2   C1   121.81  3.000
 57H  H6   C2   C1   121.75  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
 57H  Var_01  C2  C1   CAF  PAG  115.70  30.0  3
 57H  Var_02  C1  CAF  PAG  OAD  176.84  30.0  3
 57H  Var_03  H6  C2   C1   CAF    2.14   0.0  2

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 57H  plan-1  CAF  0.020
 57H  plan-1  C1   0.020
 57H  plan-1  C2   0.020
 57H  plan-1  H4   0.020
 57H  plan-1  H6   0.020
 57H  plan-1  H7   0.020

