# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 18:31:29 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  12  7  .  2022-03-23  2022-03-23
;
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   0.359   0.9543  -0.1378   0.0256
 PVO  OAD  O  O      0  -0.598   1.3959  -1.2976   0.0774
 PVO  CAC  C  CT     0   0.341  -0.5911   0.0560  -0.0062
 PVO  CAE  C  CH3    0  -0.693  -1.0443   1.0212   1.0791
 PVO  OAG  O  OH1    0  -0.684  -0.9785   0.6400  -1.2328
 PVO  OAF  O  OH1    0  -0.668  -1.1920  -1.1988   0.1551
 PVO  H4   H  HCH3   0   0.230  -0.5861   1.9999   0.9543
 PVO  H5   H  HCH3   0   0.222  -2.1305   1.1476   1.0611
 PVO  H6   H  HCH3   0   0.226  -0.7677   0.6431   2.0639
 PVO  H7   H  HOH1   0   0.441  -0.6502   0.0939  -1.9557
 PVO  H8   H  HOH1   0   0.437  -2.1454  -1.0662   0.2131
 PVO  OXT  O  OC    -1  -0.613   1.6119   0.9190  -0.0198

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  1.522  0.020  1.522
 PVO  CAC  CAB  single  1.558  0.020  1.558
 PVO  CAC  OAG  single  1.413  0.020  1.413
 PVO  CAC  OAF  single  1.401  0.020  1.401
 PVO  CAB  OAD  deloc   1.242  0.020  1.242
 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  deloc   1.246  0.020  1.246

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  114.67  3.000
 PVO  OXT  CAB  OAD  127.30  3.000
 PVO  CAC  CAB  OAD  118.02  3.000
 PVO  OAF  CAC  OAG  110.65  3.000
 PVO  OAF  CAC  CAE  111.00  3.000
 PVO  OAG  CAC  CAE  105.99  3.000
 PVO  OAF  CAC  CAB  108.17  3.000
 PVO  OAG  CAC  CAB  109.95  3.000
 PVO  CAE  CAC  CAB  111.09  3.000
 PVO  H6   CAE  H5   107.87  3.000
 PVO  H6   CAE  H4   107.98  3.000
 PVO  H5   CAE  H4   108.21  3.000
 PVO  H6   CAE  CAC  110.41  3.000
 PVO  H5   CAE  CAC  110.95  3.000
 PVO  H4   CAE  CAC  111.31  3.000
 PVO  H7   OAG  CAC  108.88  3.000
 PVO  H8   OAF  CAC  107.93  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  Var_01  CAE  CAC  CAB  OAD  127.33  30.0  2
 PVO  Var_02  H4   CAE  CAC  CAB   60.02  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

