# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 20 20:31:11 2021
#   Inital geometry file: a 33 line input string
#   Ligand name: propane-1,1-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(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
 DK6  DK6  'propane-1,1-diol         '  ligand  13  5  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DK6
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
 DK6  O3  O  OH1   0  -0.676  -46.9192  24.6118  22.3501
 DK6  C4  C  CH1   0   0.253  -48.0110  25.3978  22.7438
 DK6  C5  C  CH2   0  -0.460  -49.2771  24.7642  22.1962
 DK6  O4  O  OH1   0  -0.676  -48.1273  25.4785  24.1390
 DK6  C6  C  CH3   0  -0.671  -49.5527  23.3509  22.6949
 DK6  H1  H  HOH1  0   0.453  -46.1087  25.1194  22.4601
 DK6  H2  H  HCH2  0   0.226  -50.1154  25.4180  22.4484
 DK6  H3  H  HCH2  0   0.226  -49.2096  24.7669  21.1057
 DK6  H4  H  HOH1  0   0.453  -47.4794  26.1069  24.4738
 DK6  H5  H  HCH3  0   0.229  -50.4700  22.9671  22.2479
 DK6  H6  H  HCH3  0   0.223  -48.7490  22.6641  22.4298
 DK6  H7  H  HCH3  0   0.223  -49.6794  23.3194  23.7769
 DK6  H8  H  HCH1  0   0.198  -47.9080  26.4093  22.3242

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
 DK6  C5  C4  single  1.518  0.020  1.518
 DK6  C5  C6  single  1.524  0.020  1.524
 DK6  O3  C4  single  1.402  0.020  1.402
 DK6  C4  O4  single  1.402  0.020  1.402
 DK6  O3  H1  single  0.850  0.020  0.980
 DK6  C5  H2  single  0.970  0.020  1.090
 DK6  C5  H3  single  0.970  0.020  1.090
 DK6  O4  H4  single  0.850  0.020  0.980
 DK6  C6  H5  single  0.970  0.020  1.090
 DK6  C6  H6  single  0.970  0.020  1.090
 DK6  C6  H7  single  0.970  0.020  1.090
 DK6  C4  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
 DK6  H1  O3  C4  109.15  3.000
 DK6  H8  C4  O4  109.54  3.000
 DK6  H8  C4  C5  108.93  3.000
 DK6  O4  C4  C5  108.29  3.000
 DK6  H8  C4  O3  109.60  3.000
 DK6  O4  C4  O3  112.10  3.000
 DK6  C5  C4  O3  108.31  3.000
 DK6  H3  C5  H2  106.04  3.000
 DK6  H3  C5  C6  109.89  3.000
 DK6  H2  C5  C6  109.92  3.000
 DK6  H3  C5  C4  107.91  3.000
 DK6  H2  C5  C4  107.87  3.000
 DK6  C6  C5  C4  114.83  3.000
 DK6  H4  O4  C4  109.13  3.000
 DK6  H7  C6  H6  108.00  3.000
 DK6  H7  C6  H5  107.40  3.000
 DK6  H6  C6  H5  107.40  3.000
 DK6  H7  C6  C5  111.88  3.000
 DK6  H6  C6  C5  111.81  3.000
 DK6  H5  C6  C5  110.15  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
 DK6  Var_01  C6  C5  C4  O3    60.89  30.0  3
 DK6  Var_02  H5  C6  C5  C4  -179.42  30.0  3

