# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 09:40:54 2020
#   Inital geometry file: a 42 line input string
#   Ligand name: (2S,3R)-2,3,4-trihydroxybutanoate
#   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
 THE  THE  (2S,3R)-2,3,4-trihydroxybutanoate  ligand  16  9  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_THE
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
 THE  C1   C  CH2    0  -0.153   2.1578   0.2739  -0.4981
 THE  C2   C  CH1    0  -0.004   0.8443  -0.3492  -0.0550
 THE  C3   C  CH1    0  -0.140  -0.3491   0.4699  -0.5429
 THE  C4   C  C      0   0.410  -1.6794  -0.2554  -0.2357
 THE  O1   O  OH1    0  -0.674   3.2189  -0.5745  -0.1212
 THE  O2   O  OH1    0  -0.673   0.7890  -0.5324   1.3425
 THE  O3   O  OH1    0  -0.698  -0.3613   1.7329   0.0781
 THE  O4   O  O      0  -0.608  -2.4780   0.4039   0.4686
 THE  O5   O  OC    -1  -0.592  -1.8411  -1.3890  -0.7085
 THE  H11  H  HCH2   0   0.193   2.2655   1.2733  -0.0553
 THE  H12  H  HCH2   0   0.187   2.1217   0.4125  -1.5877
 THE  H2   H  HCH1   0   0.224   0.7685  -1.3446  -0.5030
 THE  H3   H  HCH1   0   0.210  -0.2687   0.5787  -1.6353
 THE  HO1  H  HOH1   0   0.452   4.0440  -0.1273  -0.3277
 THE  HO2  H  HOH1   0   0.432   0.6311   0.3337   1.7359
 THE  HO3  H  HOH1   0   0.432  -1.2391   1.7331   0.5102

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
 THE  C1  C2   single  1.520  0.020  1.520
 THE  C1  O1   single  1.410  0.020  1.410
 THE  C1  H11  single  0.970  0.020  1.090
 THE  C1  H12  single  0.970  0.020  1.090
 THE  C2  C3   single  1.527  0.020  1.527
 THE  C2  O2   single  1.411  0.020  1.411
 THE  C2  H2   single  0.970  0.020  1.090
 THE  C3  C4   single  1.546  0.020  1.546
 THE  C3  O3   single  1.407  0.020  1.407
 THE  C3  H3   single  0.970  0.020  1.090
 THE  C4  O4   deloc   1.252  0.020  1.252
 THE  C4  O5   deloc   1.239  0.020  1.239
 THE  O1  HO1  single  0.850  0.020  0.980
 THE  O2  HO2  single  0.850  0.020  0.980
 THE  O3  HO3  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
 THE  H12  C1  H11  106.75  3.000
 THE  H12  C1  O1   111.45  3.000
 THE  H11  C1  O1   111.47  3.000
 THE  H12  C1  C2   108.20  3.000
 THE  H11  C1  C2   109.89  3.000
 THE  O1   C1  C2   109.02  3.000
 THE  H2   C2  O2   106.54  3.000
 THE  H2   C2  C3   107.64  3.000
 THE  O2   C2  C3   110.82  3.000
 THE  H2   C2  C1   108.27  3.000
 THE  O2   C2  C1   112.09  3.000
 THE  C3   C2  C1   111.24  3.000
 THE  H3   C3  O3   110.48  3.000
 THE  H3   C3  C4   107.84  3.000
 THE  O3   C3  C4   109.02  3.000
 THE  H3   C3  C2   108.24  3.000
 THE  O3   C3  C2   110.31  3.000
 THE  C4   C3  C2   110.93  3.000
 THE  O5   C4  O4   127.81  3.000
 THE  O5   C4  C3   117.76  3.000
 THE  O4   C4  C3   114.42  3.000
 THE  HO1  O1  C1   107.99  3.000
 THE  HO2  O2  C2   107.10  3.000
 THE  HO3  O3  C3   101.70  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
 THE  chir_01  C2  C1  C3  O2  positiv
 THE  chir_02  C3  O3  C2  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
 THE  plan-1  C3  0.020
 THE  plan-1  C4  0.020
 THE  plan-1  O4  0.020
 THE  plan-1  O5  0.020

