# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 23 20:06:38 2020
#   Inital geometry file: a 36 line input string
#   Ligand name: 2,2-bis(oxidanyl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(O)(O)C(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
 PVO  PVO  '2,2-bis(oxidanyl)propanoic acid'  L-peptide  13  7  .  2022-03-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PVO
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
 PVO  CAB  C  C     0   0.489   0.9242  -0.1515   0.0661
 PVO  OAD  O  O     0  -0.427   1.4252  -1.1379   0.5363
 PVO  CAC  C  CT    0   0.373  -0.5923   0.0905  -0.0281
 PVO  CAE  C  CH3   0  -0.701  -1.0120   1.0039   1.1187
 PVO  OAG  O  OH1   0  -0.654  -0.9302   0.7438  -1.2130
 PVO  OAF  O  OH1   0  -0.655  -1.1663  -1.1708   0.0657
 PVO  H4   H  HCH3  0   0.252  -0.5425   1.9840   1.0484
 PVO  H5   H  HCH3  0   0.257  -2.0946   1.1459   1.0988
 PVO  H6   H  HCH3  0   0.250  -0.7443   0.5621   2.0778
 PVO  H7   H  HOH1  0   0.455  -0.7142   0.1816  -1.9670
 PVO  H8   H  HOH1  0   0.460  -2.1178  -1.0666   0.1845
 PVO  OXT  O  OH1   0  -0.584   1.6070   0.8835  -0.3942
 PVO  HXT  H  HOH1  0   0.485   2.5572   0.7283  -0.2823

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
 PVO  CAE  CAC  single  1.525  0.020  1.525
 PVO  CAC  CAB  single  1.539  0.020  1.539
 PVO  CAC  OAG  single  1.395  0.020  1.395
 PVO  CAC  OAF  single  1.389  0.020  1.389
 PVO  CAB  OAD  double  1.202  0.020  1.202
 PVO  CAE  H4   single  0.970  0.020  1.090
 PVO  CAE  H5   single  0.970  0.020  1.090
 PVO  CAE  H6   single  0.970  0.020  1.090
 PVO  OAG  H7   single  0.850  0.020  0.980
 PVO  OAF  H8   single  0.850  0.020  0.980
 PVO  CAB  OXT  single  1.323  0.020  1.323
 PVO  OXT  HXT  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
 PVO  OXT  CAB  CAC  111.37  3.000
 PVO  OXT  CAB  OAD  124.27  3.000
 PVO  CAC  CAB  OAD  124.32  3.000
 PVO  OAF  CAC  OAG  112.50  3.000
 PVO  OAF  CAC  CAE  112.30  3.000
 PVO  OAG  CAC  CAE  106.96  3.000
 PVO  OAF  CAC  CAB  105.09  3.000
 PVO  OAG  CAC  CAB  111.38  3.000
 PVO  CAE  CAC  CAB  108.63  3.000
 PVO  H6   CAE  H5   108.20  3.000
 PVO  H6   CAE  H4   108.41  3.000
 PVO  H5   CAE  H4   108.01  3.000
 PVO  H6   CAE  CAC  110.58  3.000
 PVO  H5   CAE  CAC  109.70  3.000
 PVO  H4   CAE  CAC  111.83  3.000
 PVO  H7   OAG  CAC  109.67  3.000
 PVO  H8   OAF  CAC  108.53  3.000
 PVO  HXT  OXT  CAB  109.91  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
 PVO  CONST_01  HXT  OXT  CAB  OAD   0.00   0.0  0
 PVO  Var_01    CAE  CAC  CAB  OAD  99.70  30.0  2
 PVO  Var_02    H4   CAE  CAC  CAB  63.08  30.0  3

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
 PVO  plan-1  CAB  0.020
 PVO  plan-1  OAD  0.020
 PVO  plan-1  CAC  0.020
 PVO  plan-1  OXT  0.020
 PVO  plan-1  HXT  0.020

