# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 10:32:06 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: (2S,3R)-2,3-dihydroxy-2-methylbutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)[C@](C)(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
 23B  23B  '(2S,3R)-2,3-dihydroxy-2-methylbutanoic acid'  ligand  19  9  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_23B
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
 23B  C1   C  C     0   0.533  -1.3263  -0.1731  -0.2189
 23B  O1   O  OH1   0  -0.580  -2.0933  -0.1380   0.8579
 23B  C2   C  CT    0   0.092  -0.0075   0.5920  -0.0590
 23B  O2   O  O     0  -0.447  -1.6342  -0.7407  -1.2376
 23B  C3   C  CH1   0   0.029   1.1234  -0.4296  -0.3181
 23B  O3   O  OH1   0  -0.661   0.1079   1.1863   1.2061
 23B  C4   C  CH3   0  -0.710   2.5123   0.1614  -0.1621
 23B  O4   O  OH1   0  -0.671   0.9350  -1.5513   0.5273
 23B  C5   C  CH3   0  -0.678   0.0045   1.7158  -1.0901
 23B  HO1  H  HOH1  0   0.484  -2.9051  -0.6432   0.6976
 23B  H3   H  HCH1  0   0.234   1.0111  -0.7930  -1.3429
 23B  HO3  H  HOH1  0   0.445   0.0829   0.5078   1.8898
 23B  H4   H  HCH3  0   0.231   2.6774   0.5441   0.8468
 23B  H4A  H  HCH3  0   0.250   3.2628  -0.6037  -0.3633
 23B  H4B  H  HCH3  0   0.245   2.6854   0.9770  -0.8623
 23B  HO4  H  HOH1  0   0.452   1.4516  -1.4348   1.3312
 23B  H5   H  HCH3  0   0.254  -0.8642   2.3648  -0.9744
 23B  H5A  H  HCH3  0   0.254   0.8958   2.3318  -0.9765
 23B  H5B  H  HCH3  0   0.245  -0.0047   1.3159  -2.1024

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
 23B  O2  C1   double  1.206  0.020  1.206
 23B  C1  O1   single  1.322  0.020  1.322
 23B  C1  C2   single  1.533  0.020  1.533
 23B  O1  HO1  single  0.850  0.020  0.980
 23B  C5  C2   single  1.525  0.020  1.525
 23B  C2  C3   single  1.546  0.020  1.546
 23B  C2  O3   single  1.403  0.020  1.403
 23B  C3  C4   single  1.517  0.020  1.517
 23B  C3  O4   single  1.417  0.020  1.417
 23B  C3  H3   single  0.970  0.020  1.090
 23B  O3  HO3  single  0.850  0.020  0.980
 23B  C4  H4   single  0.970  0.020  1.090
 23B  C4  H4A  single  0.970  0.020  1.090
 23B  C4  H4B  single  0.970  0.020  1.090
 23B  O4  HO4  single  0.850  0.020  0.980
 23B  C5  H5   single  0.970  0.020  1.090
 23B  C5  H5A  single  0.970  0.020  1.090
 23B  C5  H5B  single  0.970  0.020  1.090

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
 23B  O2   C1  C2   122.85  3.000
 23B  C2   C1  O1   113.62  3.000
 23B  O2   C1  O1   123.52  3.000
 23B  HO1  O1  C1   109.71  3.000
 23B  C5   C2  O3   107.28  3.000
 23B  O3   C2  C3   111.77  3.000
 23B  C5   C2  C3   111.59  3.000
 23B  O3   C2  C1   112.11  3.000
 23B  C3   C2  C1   106.38  3.000
 23B  C5   C2  C1   107.70  3.000
 23B  H3   C3  O4   106.40  3.000
 23B  H3   C3  C4   108.65  3.000
 23B  O4   C3  C4   111.63  3.000
 23B  H3   C3  C2   107.55  3.000
 23B  O4   C3  C2   109.02  3.000
 23B  C4   C3  C2   113.27  3.000
 23B  HO3  O3  C2   109.85  3.000
 23B  H4B  C4  H4A  107.31  3.000
 23B  H4B  C4  H4   107.93  3.000
 23B  H4A  C4  H4   108.20  3.000
 23B  H4B  C4  C3   111.79  3.000
 23B  H4A  C4  C3   109.74  3.000
 23B  H4   C4  C3   111.71  3.000
 23B  HO4  O4  C3   109.32  3.000
 23B  H5B  C5  H5A  108.16  3.000
 23B  H5B  C5  H5   108.10  3.000
 23B  H5A  C5  H5   107.71  3.000
 23B  H5B  C5  C2   110.97  3.000
 23B  H5A  C5  C2   110.64  3.000
 23B  H5   C5  C2   111.13  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
 23B  CONST_01  HO1  O1  C1  C2  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
 23B  chir_01  C2  C5  C3  O3  negativ
 23B  chir_02  C3  O4  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
 23B  plan-1  C1   0.020
 23B  plan-1  O1   0.020
 23B  plan-1  C2   0.020
 23B  plan-1  O2   0.020
 23B  plan-1  HO1  0.020

