# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 23:44:04 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: (2S,3S)-2,3-dihydroxybutanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]([C@H](O)C(O)=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
 TAR  TAR  '(2S,3S)-2,3-dihydroxybutanedioic acid'  ligand  14  10  .  2020-10-20  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TAR
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
 TAR  O1   O  O      0  -0.611   2.5983  -0.7654  -0.5526
 TAR  O11  O  OC    -1  -0.604   2.3059   1.1317   0.5919
 TAR  C1   C  C      0   0.398   1.9202   0.2005  -0.1327
 TAR  C2   C  CH1    0  -0.097   0.4468   0.2104  -0.5897
 TAR  O2   O  OH1    0  -0.703   0.2081  -0.8913  -1.4283
 TAR  C3   C  CH1    0  -0.098  -0.4900   0.2010   0.6132
 TAR  O3   O  OH1    0  -0.703  -0.2045  -0.8743   1.4712
 TAR  C4   C  C      0   0.399  -1.9622   0.1192   0.1592
 TAR  O4   O  O      0  -0.611  -2.5983  -0.8647   0.6029
 TAR  O41  O  OC    -1  -0.603  -2.3882   1.0174  -0.5841
 TAR  H2   H  HCH1   0   0.192   0.2692   1.1480  -1.1360
 TAR  HO2  H  HOH1   0   0.424   1.0661  -1.3538  -1.4094
 TAR  H3   H  HCH1   0   0.192  -0.3544   1.1555   1.1421
 TAR  HO3  H  HOH1   0   0.424  -1.0433  -1.3710   1.4618

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
 TAR  O1   C1   deloc   1.253  0.020  1.253
 TAR  O11  C1   deloc   1.241  0.020  1.241
 TAR  C1   C2   single  1.543  0.020  1.543
 TAR  C2   O2   single  1.405  0.020  1.405
 TAR  C2   C3   single  1.525  0.020  1.525
 TAR  C2   H2   single  0.970  0.020  1.090
 TAR  O2   HO2  single  0.850  0.020  0.980
 TAR  C3   O3   single  1.405  0.020  1.405
 TAR  C3   C4   single  1.543  0.020  1.543
 TAR  C3   H3   single  0.970  0.020  1.090
 TAR  O3   HO3  single  0.850  0.020  0.980
 TAR  C4   O4   deloc   1.253  0.020  1.253
 TAR  C4   O41  deloc   1.241  0.020  1.241

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
 TAR  C2   C1  O11  117.70  3.000
 TAR  C2   C1  O1   115.00  3.000
 TAR  O11  C1  O1   127.30  3.000
 TAR  H2   C2  C3   107.34  3.000
 TAR  H2   C2  O2   110.16  3.000
 TAR  C3   C2  O2   111.20  3.000
 TAR  H2   C2  C1   107.87  3.000
 TAR  C3   C2  C1   110.68  3.000
 TAR  O2   C2  C1   109.51  3.000
 TAR  HO2  O2  C2   102.18  3.000
 TAR  H3   C3  C4   107.77  3.000
 TAR  H3   C3  O3   110.22  3.000
 TAR  C4   C3  O3   109.45  3.000
 TAR  H3   C3  C2   107.36  3.000
 TAR  C4   C3  C2   110.76  3.000
 TAR  O3   C3  C2   111.20  3.000
 TAR  HO3  O3  C3   102.07  3.000
 TAR  O41  C4  O4   127.31  3.000
 TAR  O41  C4  C3   117.73  3.000
 TAR  O4   C4  C3   114.96  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
 TAR  chir_01  C2  C1  O2  C3  negativ
 TAR  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
 TAR  plan-1  O1   0.020
 TAR  plan-1  O11  0.020
 TAR  plan-1  C1   0.020
 TAR  plan-1  C2   0.020
 TAR  plan-2  C3   0.020
 TAR  plan-2  C4   0.020
 TAR  plan-2  O4   0.020
 TAR  plan-2  O41  0.020

