# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 15:30:42 2022
#   Inital geometry file: a 31 line input string
#   Ligand name: prop-2-en-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCC=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
 5VQ  5VQ  'prop-2-en-1-ol           '  ligand  10  4  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_5VQ
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
 5VQ  O   O  OH1   0  -0.675   1.6047  -0.1939   0.3382
 5VQ  C1  C  CH2   0  -0.201   0.5568   0.5367  -0.2681
 5VQ  C2  C  C1    0  -0.198  -0.6746  -0.3094  -0.2819
 5VQ  C3  C  C2    0  -0.519  -1.8389   0.0630   0.2348
 5VQ  H1  H  HOH1  0   0.455   2.4217   0.2949   0.2038
 5VQ  H2  H  H     0   0.247  -0.5884  -1.2736  -0.7755
 5VQ  H4  H  H     0   0.242  -2.7154  -0.5686   0.1732
 5VQ  H5  H  H     0   0.238  -1.9614   1.0166   0.7356
 5VQ  H7  H  HCH2  0   0.201   0.3522   1.4767   0.2606
 5VQ  H8  H  HCH2  0   0.210   0.8134   0.8040  -1.3018

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
 5VQ  O   C1  single  1.414  0.020  1.414
 5VQ  C1  C2  single  1.494  0.020  1.494
 5VQ  C2  C3  double  1.327  0.020  1.327
 5VQ  O   H1  single  0.850  0.020  0.980
 5VQ  C2  H2  single  0.930  0.020  1.080
 5VQ  C3  H4  single  0.930  0.020  1.080
 5VQ  C3  H5  single  0.930  0.020  1.080
 5VQ  C1  H7  single  0.970  0.020  1.090
 5VQ  C1  H8  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
 5VQ  H1  O   C1  107.89  3.000
 5VQ  H8  C1  H7  106.77  3.000
 5VQ  H8  C1  C2  108.77  3.000
 5VQ  H7  C1  C2  109.62  3.000
 5VQ  H8  C1  O   110.87  3.000
 5VQ  H7  C1  O   111.97  3.000
 5VQ  C2  C1  O   108.80  3.000
 5VQ  H2  C2  C3  119.70  3.000
 5VQ  H2  C2  C1  116.19  3.000
 5VQ  C3  C2  C1  124.10  3.000
 5VQ  H5  C3  H4  116.63  3.000
 5VQ  H5  C3  C2  121.72  3.000
 5VQ  H4  C3  C2  121.65  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
 5VQ  Var_01  C3  C2  C1  O   124.82  30.0  3
 5VQ  Var_02  H4  C3  C2  C1  177.90   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
 5VQ  plan-1  C1  0.020
 5VQ  plan-1  C2  0.020
 5VQ  plan-1  C3  0.020
 5VQ  plan-1  H2  0.020
 5VQ  plan-1  H4  0.020
 5VQ  plan-1  H5  0.020

