# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 14:17:14 2022
#   Inital geometry file: a 44 line input string
#   Ligand name: (2R,3S)-2,3,4-trihydroxybutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H](O)[C@@H](O)C(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
 LTH  LTH  '(2R,3S)-2,3,4-trihydroxybutanoic acid'  ligand  16  9  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_LTH
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
 LTH  O1  O  OC    -1  -0.591   1.8849   1.3360   0.5681
 LTH  C1  C  C      0   0.411   1.6864   0.1920   0.1364
 LTH  O   O  O      0  -0.608   2.4561  -0.5106  -0.5586
 LTH  C2  C  CH1    0  -0.140   0.3435  -0.4893   0.4876
 LTH  O2  O  OH1    0  -0.698   0.3193  -1.7736  -0.0878
 LTH  C3  C  CH1    0  -0.005  -0.8365   0.3404  -0.0142
 LTH  O3  O  OH1    0  -0.673  -0.7961   0.4733  -1.4180
 LTH  C4  C  CH2    0  -0.153  -2.1585  -0.2348   0.4668
 LTH  O4  O  OH1    0  -0.674  -3.2034   0.6261   0.0733
 LTH  H2  H  HCH1   0   0.210   0.2748  -0.5571   1.5841
 LTH  H3  H  HOH1   0   0.432   1.1894  -1.8043  -0.5350
 LTH  H4  H  HCH1   0   0.224  -0.7314   1.3490   0.3970
 LTH  H5  H  HOH1   0   0.432  -0.6747  -0.4111  -1.7824
 LTH  H6  H  HCH2   0   0.192  -2.2954  -1.2458   0.0595
 LTH  H7  H  HCH2   0   0.188  -2.1116  -0.3372   1.5598
 LTH  H8  H  HOH1   0   0.452  -4.0353   0.2229   0.3356

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
 LTH  O3  C3  single  1.411  0.020  1.411
 LTH  O   C1  deloc   1.253  0.020  1.253
 LTH  O1  C1  deloc   1.239  0.020  1.239
 LTH  C1  C2  single  1.546  0.020  1.546
 LTH  C3  C2  single  1.527  0.020  1.527
 LTH  C3  C4  single  1.520  0.020  1.520
 LTH  O2  C2  single  1.407  0.020  1.407
 LTH  C4  O4  single  1.410  0.020  1.410
 LTH  C2  H2  single  0.970  0.020  1.090
 LTH  O2  H3  single  0.850  0.020  0.980
 LTH  C3  H4  single  0.970  0.020  1.090
 LTH  O3  H5  single  0.850  0.020  0.980
 LTH  C4  H6  single  0.970  0.020  1.090
 LTH  C4  H7  single  0.970  0.020  1.090
 LTH  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
 LTH  C2  C1  O   114.37  3.000
 LTH  C2  C1  O1  117.83  3.000
 LTH  O   C1  O1  127.80  3.000
 LTH  H2  C2  C3  108.21  3.000
 LTH  H2  C2  O2  110.48  3.000
 LTH  C3  C2  O2  110.37  3.000
 LTH  H2  C2  C1  107.92  3.000
 LTH  O2  C2  C1  108.91  3.000
 LTH  C3  C2  C1  110.92  3.000
 LTH  H3  O2  C2  101.54  3.000
 LTH  H4  C3  C4  108.27  3.000
 LTH  H4  C3  O3  106.52  3.000
 LTH  C4  C3  O3  112.05  3.000
 LTH  H4  C3  C2  107.64  3.000
 LTH  C4  C3  C2  111.25  3.000
 LTH  O3  C3  C2  110.85  3.000
 LTH  H5  O3  C3  107.05  3.000
 LTH  H7  C4  H6  106.76  3.000
 LTH  H7  C4  O4  111.48  3.000
 LTH  H6  C4  O4  111.48  3.000
 LTH  H7  C4  C3  108.24  3.000
 LTH  H6  C4  C3  109.84  3.000
 LTH  O4  C4  C3  108.98  3.000
 LTH  H8  O4  C4  108.02  3.000

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
 LTH  chir_01  C2  C1  C3  O2  negativ
 LTH  chir_02  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
 LTH  plan-1  O1  0.020
 LTH  plan-1  C1  0.020
 LTH  plan-1  O   0.020
 LTH  plan-1  C2  0.020

