# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 20:13:04 2020
#   Inital geometry file: a 40 line input string
#   Ligand name: (3S)-3,4-dihydroxybutan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)[C@@H](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
 DE2  DE2  (3S)-3,4-dihydroxybutan-2-one  ligand  15  7  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DE2
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
 DE2  O2  O  O     0  -0.291  -1.8034  -0.8980  -0.5038
 DE2  C2  C  C     0   0.337  -1.1806   0.0067   0.0072
 DE2  C1  C  CH3   0  -0.791  -1.7558   1.3688   0.2477
 DE2  C3  C  CH1   0  -0.137   0.2678  -0.2311   0.4081
 DE2  O3  O  OH1   0  -0.704   0.6261  -1.5662   0.2145
 DE2  C4  C  CH2   0  -0.151   1.1846   0.7121  -0.3673
 DE2  O5  O  OH1   0  -0.681   2.4971   0.5132   0.0934
 DE2  H1  H  HCH3  0   0.262  -2.8431   1.3395   0.2301
 DE2  H2  H  HCH3  0   0.242  -1.4127   1.7833   1.1953
 DE2  H3  H  HCH3  0   0.263  -1.4219   2.0481  -0.5404
 DE2  H4  H  HCH1  0   0.311   0.3498   0.0210   1.4756
 DE2  H5  H  HOH1  0   0.441  -0.0833  -1.9769  -0.2998
 DE2  H6  H  HCH2  0   0.190   1.0876   0.4991  -1.4405
 DE2  H7  H  HCH2  0   0.255   0.8582   1.7471  -0.2102
 DE2  H8  H  HOH1  0   0.453   3.0891   1.0234  -0.4665

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
 DE2  C1  C2  single  1.498  0.020  1.498
 DE2  O2  C2  double  1.211  0.020  1.211
 DE2  C2  C3  single  1.522  0.020  1.522
 DE2  C3  O3  single  1.396  0.020  1.396
 DE2  C3  C4  single  1.527  0.020  1.527
 DE2  C4  O5  single  1.405  0.020  1.405
 DE2  C1  H1  single  0.970  0.020  1.090
 DE2  C1  H2  single  0.970  0.020  1.090
 DE2  C1  H3  single  0.970  0.020  1.090
 DE2  C3  H4  single  0.970  0.020  1.090
 DE2  O3  H5  single  0.850  0.020  0.980
 DE2  C4  H6  single  0.970  0.020  1.090
 DE2  C4  H7  single  0.970  0.020  1.090
 DE2  O5  H8  single  0.850  0.020  0.980

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
 DE2  C3  C2  C1  117.73  3.000
 DE2  C3  C2  O2  118.93  3.000
 DE2  C1  C2  O2  123.33  3.000
 DE2  H3  C1  H2  107.13  3.000
 DE2  H3  C1  H1  108.09  3.000
 DE2  H2  C1  H1  109.82  3.000
 DE2  H3  C1  C2  109.40  3.000
 DE2  H2  C1  C2  111.38  3.000
 DE2  H1  C1  C2  110.90  3.000
 DE2  H4  C3  C4  107.85  3.000
 DE2  H4  C3  O3  109.56  3.000
 DE2  C4  C3  O3  111.49  3.000
 DE2  H4  C3  C2  106.91  3.000
 DE2  C4  C3  C2  109.95  3.000
 DE2  O3  C3  C2  110.93  3.000
 DE2  H5  O3  C3  106.95  3.000
 DE2  H7  C4  H6  107.25  3.000
 DE2  H7  C4  O5  111.39  3.000
 DE2  H6  C4  O5  112.05  3.000
 DE2  H7  C4  C3  109.37  3.000
 DE2  H6  C4  C3  108.87  3.000
 DE2  O5  C4  C3  107.87  3.000
 DE2  H8  O5  C4  108.00  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
 DE2  Var_01  H1  C1  C2  O2  19.30  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 DE2  chir_01  C3  C2  O3  C4  negativ

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
 DE2  plan-1  O2  0.020
 DE2  plan-1  C2  0.020
 DE2  plan-1  C1  0.020
 DE2  plan-1  C3  0.020

