# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 20:28:20 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  18  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 GRAND
;

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   0.423  -1.2555  -0.3045  -0.0770
 23B  O1   O  OC    -1  -0.610  -1.8944  -0.3613   1.0007
 23B  C2   C  CT     0   0.063   0.0830   0.4783   0.0023
 23B  O2   O  O      0  -0.591  -1.5864  -0.7825  -1.1712
 23B  C3   C  CH1    0   0.054   1.2338  -0.4760  -0.3552
 23B  O3   O  OH1    0  -0.712   0.2475   0.9128   1.3362
 23B  C4   C  CH3    0  -0.694   2.6073   0.1798  -0.3048
 23B  O4   O  OH1    0  -0.678   1.1937  -1.6138   0.4881
 23B  C5   C  CH3    0  -0.680   0.0267   1.6734  -0.9445
 23B  H3   H  HCH1   0   0.215   1.0584  -0.8495  -1.3674
 23B  HO3  H  HOH1   0   0.428  -0.5739   0.5823   1.7538
 23B  H4   H  HCH3   0   0.221   2.8108   0.6065   0.6793
 23B  H4A  H  HCH3   0   0.231   3.3824  -0.5579  -0.5182
 23B  H4B  H  HCH3   0   0.224   2.7070   0.9760  -1.0422
 23B  HO4  H  HOH1   0   0.430   1.2162  -1.2893   1.3961
 23B  H5   H  HCH3   0   0.228  -0.8567   2.2849  -0.7497
 23B  H5A  H  HCH3   0   0.227   0.9005   2.3167  -0.8312
 23B  H5B  H  HCH3   0   0.222  -0.0189   1.3490  -1.9839

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   deloc   1.239  0.020  1.239
 23B  C1  O1   deloc   1.254  0.020  1.254
 23B  C1  C2   single  1.553  0.020  1.553
 23B  C5  C2   single  1.526  0.020  1.526
 23B  C2  C3   single  1.537  0.020  1.537
 23B  C2  O3   single  1.413  0.020  1.413
 23B  C3  C4   single  1.523  0.020  1.523
 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   118.03  3.000
 23B  C2   C1  O1   114.72  3.000
 23B  O2   C1  O1   127.25  3.000
 23B  C5   C2  O3   110.45  3.000
 23B  O3   C2  C3   108.87  3.000
 23B  C5   C2  C3   111.69  3.000
 23B  O3   C2  C1   107.68  3.000
 23B  C3   C2  C1   108.69  3.000
 23B  C5   C2  C1   109.35  3.000
 23B  H3   C3  O4   105.80  3.000
 23B  H3   C3  C4   108.81  3.000
 23B  O4   C3  C4   110.59  3.000
 23B  H3   C3  C2   107.90  3.000
 23B  O4   C3  C2   109.81  3.000
 23B  C4   C3  C2   113.59  3.000
 23B  HO3  O3  C2   101.61  3.000
 23B  H4B  C4  H4A  107.26  3.000
 23B  H4B  C4  H4   107.90  3.000
 23B  H4A  C4  H4   107.94  3.000
 23B  H4B  C4  C3   112.01  3.000
 23B  H4A  C4  C3   110.06  3.000
 23B  H4   C4  C3   111.49  3.000
 23B  HO4  O4  C3   106.83  3.000
 23B  H5B  C5  H5A  107.94  3.000
 23B  H5B  C5  H5   107.64  3.000
 23B  H5A  C5  H5   107.42  3.000
 23B  H5B  C5  C2   111.11  3.000
 23B  H5A  C5  C2   111.59  3.000
 23B  H5   C5  C2   110.97  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
 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

