# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 28 13:17:02 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  16  10  .  2021-08-24  2021-08-24  
;
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  -0.427   2.6113  -0.8298  -0.3699
 TAR  O11  O  OH1   0  -0.582   2.2802   1.1823   0.5513
 TAR  C1   C  C     0   0.517   1.9111   0.1225  -0.1420
 TAR  C2   C  CH1   0  -0.098   0.4730   0.2293  -0.6204
 TAR  O2   O  OH1   0  -0.656   0.1585  -0.8084  -1.4991
 TAR  C3   C  CH1   0  -0.098  -0.4591   0.2324   0.6085
 TAR  O3   O  OH1   0  -0.651  -0.1560  -0.8009   1.4947
 TAR  C4   C  C     0   0.516  -1.9008   0.1457   0.1330
 TAR  O4   O  O     0  -0.426  -2.6222  -0.7884   0.3665
 TAR  O41  O  OH1   0  -0.585  -2.2492   1.2100  -0.5673
 TAR  HO1  H  HOH1  0   0.493   3.1886   1.0798   0.8746
 TAR  H2   H  HCH1  0   0.297   0.3586   1.1770  -1.1559
 TAR  HO2  H  HOH1  0   0.454   0.6721  -1.5922  -1.2687
 TAR  H3   H  HCH1  0   0.301  -0.3331   1.1765   1.1472
 TAR  HO3  H  HOH1  0   0.452  -0.5430  -1.6252   1.1768
 TAR  HO4  H  HOH1  0   0.491  -3.1608   1.1245  -0.8860

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   double  1.204  0.020  1.204
 TAR  O11  C1   single  1.319  0.020  1.319
 TAR  O11  HO1  single  0.850  0.020  0.980
 TAR  C1   C2   single  1.519  0.020  1.519
 TAR  C2   O2   single  1.396  0.020  1.396
 TAR  C2   C3   single  1.542  0.020  1.542
 TAR  C2   H2   single  0.970  0.020  1.090
 TAR  O2   HO2  single  0.850  0.020  0.980
 TAR  C3   O3   single  1.395  0.020  1.395
 TAR  C3   C4   single  1.521  0.020  1.521
 TAR  C3   H3   single  0.970  0.020  1.090
 TAR  O3   HO3  single  0.850  0.020  0.980
 TAR  C4   O4   double  1.203  0.020  1.203
 TAR  C4   O41  single  1.321  0.020  1.321
 TAR  O41  HO4  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
 TAR  HO1  O11  C1   110.64  3.000
 TAR  C2   C1   O11  111.96  3.000
 TAR  C2   C1   O1   123.13  3.000
 TAR  O11  C1   O1   124.91  3.000
 TAR  H2   C2   C3   108.96  3.000
 TAR  H2   C2   O2   108.19  3.000
 TAR  C3   C2   O2   111.53  3.000
 TAR  H2   C2   C1   108.28  3.000
 TAR  C3   C2   C1   108.74  3.000
 TAR  O2   C2   C1   111.05  3.000
 TAR  HO2  O2   C2   109.50  3.000
 TAR  H3   C3   C4   108.20  3.000
 TAR  H3   C3   O3   107.54  3.000
 TAR  C4   C3   O3   111.25  3.000
 TAR  H3   C3   C2   108.93  3.000
 TAR  C4   C3   C2   108.89  3.000
 TAR  O3   C3   C2   111.93  3.000
 TAR  HO3  O3   C3   109.67  3.000
 TAR  O41  C4   O4   124.78  3.000
 TAR  O41  C4   C3   111.71  3.000
 TAR  O4   C4   C3   123.51  3.000
 TAR  HO4  O41  C4   110.56  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
 TAR  CONST_01  HO1  O11  C1  O1    0.00  0.0  0
 TAR  CONST_02  HO4  O41  C4  C3  180.00  0.0  0

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-1  HO1  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
 TAR  plan-2  HO4  0.020

