# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 01:08:12 2020
#   Inital geometry file: a 34 line input string
#   Ligand name: 1,3-dihydroxypropan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCC(=O)CO
#
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
 2HA  2HA  1,3-dihydroxypropan-2-one  saccharide  12  6  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2HA
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
 2HA  O1    O  OH1   0  -0.658  -0.1045  -0.0269   2.3770
 2HA  O2    O  O     0  -0.387  -1.2877  -0.0648   0.0080
 2HA  O3    O  OH1   0  -0.658  -0.1298  -0.0311  -2.3731
 2HA  C1    C  CH2   0  -0.248   0.7386   0.0145   1.2663
 2HA  C2    C  C     0   0.325  -0.0837  -0.0295   0.0017
 2HA  C3    C  CH2   0  -0.248   0.7263  -0.0246  -1.2715
 2HA  H1    H  HOH1  0   0.463   0.4461  -0.0019   3.1646
 2HA  H3    H  HOH1  0   0.463   0.4128  -0.0335  -3.1667
 2HA  H1C1  H  HCH2  0   0.238   1.3534   0.9257   1.2294
 2HA  H1C2  H  HCH2  0   0.237   1.4472  -0.8255   1.2342
 2HA  H3C1  H  HCH2  0   0.237   1.3847   0.8558  -1.2453
 2HA  H3C2  H  HCH2  0   0.238   1.3936  -0.8983  -1.2427

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
 2HA  O1  C1    single  1.395  0.020  1.395
 2HA  O1  H1    single  0.850  0.020  0.980
 2HA  O2  C2    double  1.205  0.020  1.205
 2HA  O3  C3    single  1.395  0.020  1.395
 2HA  O3  H3    single  0.850  0.020  0.980
 2HA  C1  C2    single  1.509  0.020  1.509
 2HA  C1  H1C1  single  0.970  0.020  1.090
 2HA  C1  H1C2  single  0.970  0.020  1.090
 2HA  C2  C3    single  1.509  0.020  1.509
 2HA  C3  H3C1  single  0.970  0.020  1.090
 2HA  C3  H3C2  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
 2HA  H1    O1  C1    107.78  3.000
 2HA  H3    O3  C3    107.79  3.000
 2HA  H1C2  C1  H1C1  105.77  3.000
 2HA  H1C2  C1  C2    107.73  3.000
 2HA  H1C1  C1  C2    107.50  3.000
 2HA  H1C2  C1  O1    112.96  3.000
 2HA  H1C1  C1  O1    112.90  3.000
 2HA  C2    C1  O1    109.69  3.000
 2HA  C3    C2  C1    114.48  3.000
 2HA  C3    C2  O2    122.76  3.000
 2HA  C1    C2  O2    122.76  3.000
 2HA  H3C2  C3  H3C1  105.79  3.000
 2HA  H3C2  C3  C2    107.52  3.000
 2HA  H3C1  C3  C2    107.69  3.000
 2HA  H3C2  C3  O3    112.91  3.000
 2HA  H3C1  C3  O3    112.95  3.000
 2HA  C2    C3  O3    109.68  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
 2HA  Var_01  O2  C2  C1  O1  1.49  30.0  3
 2HA  Var_02  O3  C3  C2  O2  1.52  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
 2HA  plan-1  O2  0.020
 2HA  plan-1  C1  0.020
 2HA  plan-1  C2  0.020
 2HA  plan-1  C3  0.020

