# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 18:24:06 2020
#   Inital geometry file: a 31 line input string
#   Ligand name: 2-oxopropanal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)C=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
 PVL  PVL  '2-oxopropanal            '  L-peptide  9  5  .  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_PVL
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
 PVL  O2   O  O     0  -0.351   0.4168   1.3327  -0.2878
 PVL  C2   C  C     0   0.310   0.4774   0.1452  -0.0997
 PVL  C3   C  C1    0   0.100  -0.8274  -0.6404   0.1059
 PVL  O3   O  O     0  -0.327  -1.8925  -0.0922   0.0651
 PVL  C1   C  CH3   0  -0.791   1.7246  -0.6672  -0.0463
 PVL  H33  H  H     0   0.221  -0.7241  -1.7222   0.2914
 PVL  H11  H  HCH3  0   0.279   1.7695  -1.2180   0.8962
 PVL  H12  H  HCH3  0   0.282   1.7049  -1.4193  -0.8394
 PVL  H13  H  HCH3  0   0.277   2.6157  -0.0545  -0.1532

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
 PVL  O2  C2   double  1.204  0.020  1.204
 PVL  C2  C3   single  1.537  0.020  1.537
 PVL  C2  C1   single  1.489  0.020  1.489
 PVL  C3  O3   double  1.199  0.020  1.199
 PVL  C3  H33  single  0.930  0.020  1.080
 PVL  C1  H11  single  0.970  0.020  1.090
 PVL  C1  H12  single  0.970  0.020  1.090
 PVL  C1  H13  single  0.970  0.020  1.090

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
 PVL  C1   C2  C3   115.30  3.000
 PVL  C1   C2  O2   125.86  3.000
 PVL  C3   C2  O2   118.85  3.000
 PVL  H33  C3  O3   122.53  3.000
 PVL  H33  C3  C2   116.40  3.000
 PVL  O3   C3  C2   121.07  3.000
 PVL  H13  C1  H12  109.35  3.000
 PVL  H13  C1  H11  109.60  3.000
 PVL  H12  C1  H11  106.24  3.000
 PVL  H13  C1  C2   112.06  3.000
 PVL  H12  C1  C2   109.53  3.000
 PVL  H11  C1  C2   109.89  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
 PVL  Var_01  O3   C3  C2  O2    0.91  30.0  2
 PVL  Var_02  H11  C1  C2  O2  124.79  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
 PVL  plan-1  O2   0.020
 PVL  plan-1  C2   0.020
 PVL  plan-1  C3   0.020
 PVL  plan-1  C1   0.020
 PVL  plan-2  C2   0.020
 PVL  plan-2  C3   0.020
 PVL  plan-2  O3   0.020
 PVL  plan-2  H33  0.020

