# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 13:37:19 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: (2R,3R)-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
 TLA  TLA  '(2R,3R)-2,3-dihydroxybutanedioic acid'  ligand  14  10  .  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_TLA
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
 TLA  O1   O  O      0  -0.611   0.8611   0.5323  -2.6070
 TLA  O11  O  OC    -1  -0.604  -1.0466  -0.6026  -2.3495
 TLA  C1   C  C      0   0.398  -0.1236   0.1244  -1.9488
 TLA  C2   C  CH1    0  -0.097  -0.1711   0.6015  -0.4826
 TLA  O2   O  OH1    0  -0.703   0.9216   1.4476  -0.2290
 TLA  C3   C  CH1    0  -0.098  -0.1806  -0.5885   0.4707
 TLA  O3   O  OH1    0  -0.702   0.9031  -1.4475   0.2221
 TLA  C4   C  C      0   0.399  -0.1354  -0.1137   1.9378
 TLA  O4   O  O      0  -0.611   0.8362  -0.5415   2.6028
 TLA  O41  O  OC    -1  -0.604  -1.0480   0.6294   2.3325
 TLA  H2   H  HCH1   0   0.193  -1.1146   1.1469  -0.3367
 TLA  HA   H  HOH1   0   0.424   1.4068   1.4153  -1.0740
 TLA  H3   H  HCH1   0   0.193  -1.1301  -1.1219   0.3192
 TLA  HB   H  HOH1   0   0.424   1.3819  -1.4247   1.0711

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
 TLA  O1   C1   deloc   1.253  0.020  1.253
 TLA  O11  C1   deloc   1.241  0.020  1.241
 TLA  C1   C2   single  1.543  0.020  1.543
 TLA  C2   O2   single  1.405  0.020  1.405
 TLA  C2   C3   single  1.525  0.020  1.525
 TLA  C2   H2   single  0.970  0.020  1.090
 TLA  O2   HA   single  0.850  0.020  0.980
 TLA  C3   O3   single  1.405  0.020  1.405
 TLA  C3   C4   single  1.543  0.020  1.543
 TLA  C3   H3   single  0.970  0.020  1.090
 TLA  O3   HB   single  0.850  0.020  0.980
 TLA  C4   O4   deloc   1.253  0.020  1.253
 TLA  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
 TLA  C2   C1  O11  117.72  3.000
 TLA  C2   C1  O1   115.01  3.000
 TLA  O11  C1  O1   127.27  3.000
 TLA  H2   C2  C3   107.38  3.000
 TLA  H2   C2  O2   110.16  3.000
 TLA  C3   C2  O2   111.22  3.000
 TLA  H2   C2  C1   107.81  3.000
 TLA  C3   C2  C1   110.68  3.000
 TLA  O2   C2  C1   109.51  3.000
 TLA  HA   O2  C2   102.15  3.000
 TLA  H3   C3  C4   107.79  3.000
 TLA  H3   C3  O3   110.18  3.000
 TLA  C4   C3  O3   109.50  3.000
 TLA  H3   C3  C2   107.33  3.000
 TLA  C4   C3  C2   110.75  3.000
 TLA  O3   C3  C2   111.21  3.000
 TLA  HB   O3  C3   102.15  3.000
 TLA  O41  C4  O4   127.29  3.000
 TLA  O41  C4  C3   117.72  3.000
 TLA  O4   C4  C3   114.99  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
 TLA  chir_01  C2  C1  O2  C3  positiv
 TLA  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
 TLA  plan-1  O1   0.020
 TLA  plan-1  O11  0.020
 TLA  plan-1  C1   0.020
 TLA  plan-1  C2   0.020
 TLA  plan-2  C3   0.020
 TLA  plan-2  C4   0.020
 TLA  plan-2  O4   0.020
 TLA  plan-2  O41  0.020

