# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 14 08:46:59 2020
#   Inital geometry file: a 42 line input string
#   Ligand name: (3S)-1,3,4-trihydroxybutan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H](O)C(=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
 LER  LER  (3S)-1,3,4-trihydroxybutan-2-one  L-saccharide  16  8  .  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_LER
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
 LER  C1  C  CH2   0  -0.248  -1.6762  -0.7719  -0.4235
 LER  O1  O  OH1   0  -0.656  -2.8961  -0.6392   0.2370
 LER  C2  C  C     0   0.320  -0.7165   0.2785   0.0592
 LER  O2  O  O     0  -0.383  -1.0492   1.1885   0.7787
 LER  C3  C  CH1   0  -0.095   0.7258   0.1509  -0.4132
 LER  O3  O  OH1   0  -0.652   1.3382   1.4039  -0.5140
 LER  C4  C  CH2   0  -0.152   1.4746  -0.7920   0.5273
 LER  O4  O  OH1   0  -0.663   2.7579  -1.0045  -0.0006
 LER  H1  H  HCH2  0   0.236  -1.2149  -1.7611  -0.2878
 LER  H2  H  HCH2  0   0.251  -1.7574  -0.6341  -1.5132
 LER  H3  H  HOH1  0   0.465  -3.5074  -1.2791  -0.1385
 LER  H4  H  HCH1  0   0.260   0.7305  -0.2927  -1.4151
 LER  H5  H  HOH1  0   0.446   1.1434   1.9020   0.2887
 LER  H6  H  HCH2  0   0.207   1.5103  -0.3401   1.5283
 LER  H7  H  HCH2  0   0.205   0.9149  -1.7312   0.6241
 LER  H8  H  HOH1  0   0.459   3.2295  -1.5977   0.5914

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
 LER  O2  C2  double  1.207  0.020  1.207
 LER  O3  C3  single  1.398  0.020  1.398
 LER  O1  C1  single  1.394  0.020  1.394
 LER  C2  C3  single  1.523  0.020  1.523
 LER  C2  C1  single  1.502  0.020  1.502
 LER  C3  C4  single  1.528  0.020  1.528
 LER  C4  O4  single  1.404  0.020  1.404
 LER  C1  H1  single  0.970  0.020  1.090
 LER  C1  H2  single  0.970  0.020  1.090
 LER  O1  H3  single  0.850  0.020  0.980
 LER  C3  H4  single  0.970  0.020  1.090
 LER  O3  H5  single  0.850  0.020  0.980
 LER  C4  H6  single  0.970  0.020  1.090
 LER  C4  H7  single  0.970  0.020  1.090
 LER  O4  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
 LER  H2  C1  H1  105.40  3.000
 LER  H2  C1  C2  106.11  3.000
 LER  H1  C1  C2  108.74  3.000
 LER  H2  C1  O1  113.11  3.000
 LER  H1  C1  O1  113.22  3.000
 LER  C2  C1  O1  109.89  3.000
 LER  H3  O1  C1  107.94  3.000
 LER  C3  C2  O2  120.60  3.000
 LER  C3  C2  C1  116.53  3.000
 LER  O2  C2  C1  122.87  3.000
 LER  H4  C3  C4  108.11  3.000
 LER  H4  C3  O3  107.16  3.000
 LER  C4  C3  O3  112.51  3.000
 LER  H4  C3  C2  108.76  3.000
 LER  C4  C3  C2  108.96  3.000
 LER  O3  C3  C2  111.22  3.000
 LER  H5  O3  C3  108.32  3.000
 LER  H7  C4  H6  106.75  3.000
 LER  H7  C4  O4  111.70  3.000
 LER  H6  C4  O4  112.03  3.000
 LER  H7  C4  C3  109.42  3.000
 LER  H6  C4  C3  108.84  3.000
 LER  O4  C4  C3  108.06  3.000
 LER  H8  O4  C4  108.08  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
 LER  Var_01  O2  C2  C1  O1  -8.90  30.0  1

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
 LER  chir_01  C3  O3  C2  C4  positiv

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

