# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Jun  1 11:24:42 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: (2R,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
 WTZ  WTZ  '(2R,3R)-2,3-dihydroxy-2-methylbutanoic acid'  ligand  19  9  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WTZ
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
 WTZ  CA1   C  C     0   0.560  -1.2956   0.1238   0.2650
 WTZ  OA1   O  O     0  -0.509  -1.7723   0.1945   1.3721
 WTZ  CA2   C  CT    0   0.091   0.0073  -0.6393  -0.0061
 WTZ  OA2   O  OH1   0  -0.574  -1.8341   0.6891  -0.7980
 WTZ  C3    C  CH1   0   0.033   1.1532   0.3063   0.4552
 WTZ  OA3   O  OH1   0  -0.689   0.0085  -1.8082   0.7712
 WTZ  CA5   C  CH3   0  -0.699   2.5361  -0.2527   0.1725
 WTZ  OA4   O  OH1   0  -0.637   0.9773   1.5998  -0.0785
 WTZ  CA3   C  CH3   0  -0.710   0.1509  -1.0733  -1.4586
 WTZ  HA4   H  HOH1  0   0.446   1.2560   1.5988  -1.0008
 WTZ  H3    H  HCH1  0   0.266   1.0432   0.4260   1.5406
 WTZ  HA51  H  HCH3  0   0.250   2.7478  -0.2945  -0.8975
 WTZ  HA52  H  HCH3  0   0.209   3.2949   0.3757   0.6393
 WTZ  HA53  H  HCH3  0   0.226   2.6462  -1.2591   0.5752
 WTZ  HA31  H  HCH3  0   0.300  -0.7099  -1.6584  -1.7822
 WTZ  HA32  H  HCH3  0   0.273   0.2421  -0.2240  -2.1341
 WTZ  HA33  H  HCH3  0   0.241   1.0390  -1.6926  -1.5803
 WTZ  HA3   H  HOH1  0   0.452  -0.1126  -1.5704   1.6974
 WTZ  HA2   H  HOH1  0   0.471  -2.6354   1.1751  -0.5481

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
 WTZ  OA4  C3    single  1.410  0.020  1.410
 WTZ  CA5  C3    single  1.518  0.020  1.518
 WTZ  CA3  CA2   single  1.523  0.020  1.523
 WTZ  CA2  OA3   single  1.404  0.020  1.404
 WTZ  CA2  CA1   single  1.534  0.020  1.534
 WTZ  CA2  C3    single  1.556  0.020  1.556
 WTZ  CA1  OA2   single  1.319  0.020  1.319
 WTZ  CA1  OA1   double  1.207  0.020  1.207
 WTZ  OA4  HA4   single  0.850  0.020  0.980
 WTZ  C3   H3    single  0.970  0.020  1.090
 WTZ  CA5  HA51  single  0.970  0.020  1.090
 WTZ  CA5  HA52  single  0.970  0.020  1.090
 WTZ  CA5  HA53  single  0.970  0.020  1.090
 WTZ  CA3  HA31  single  0.970  0.020  1.090
 WTZ  CA3  HA32  single  0.970  0.020  1.090
 WTZ  CA3  HA33  single  0.970  0.020  1.090
 WTZ  OA3  HA3   single  0.850  0.020  0.980
 WTZ  OA2  HA2   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
 WTZ  OA2   CA1  CA2   114.68  3.000
 WTZ  OA2   CA1  OA1   123.55  3.000
 WTZ  CA2   CA1  OA1   121.77  3.000
 WTZ  CA3   CA2  OA3   106.91  3.000
 WTZ  OA3   CA2  C3    109.96  3.000
 WTZ  CA3   CA2  C3    112.74  3.000
 WTZ  C3    CA2  CA1   105.71  3.000
 WTZ  OA3   CA2  CA1   108.49  3.000
 WTZ  CA3   CA2  CA1   112.98  3.000
 WTZ  HA2   OA2  CA1   110.15  3.000
 WTZ  H3    C3   OA4   105.17  3.000
 WTZ  H3    C3   CA5   108.39  3.000
 WTZ  OA4   C3   CA5   112.39  3.000
 WTZ  H3    C3   CA2   106.60  3.000
 WTZ  CA5   C3   CA2   113.07  3.000
 WTZ  OA4   C3   CA2   110.70  3.000
 WTZ  HA3   OA3  CA2   109.06  3.000
 WTZ  HA53  CA5  HA52  107.69  3.000
 WTZ  HA53  CA5  HA51  107.90  3.000
 WTZ  HA52  CA5  HA51  107.87  3.000
 WTZ  HA53  CA5  C3    111.31  3.000
 WTZ  HA52  CA5  C3    110.00  3.000
 WTZ  HA51  CA5  C3    111.92  3.000
 WTZ  HA4   OA4  C3    108.98  3.000
 WTZ  HA33  CA3  HA32  107.80  3.000
 WTZ  HA33  CA3  HA31  107.78  3.000
 WTZ  HA32  CA3  HA31  107.50  3.000
 WTZ  HA33  CA3  CA2   110.21  3.000
 WTZ  HA32  CA3  CA2   112.17  3.000
 WTZ  HA31  CA3  CA2   111.20  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
 WTZ  CONST_01  HA2  OA2  CA1  OA1  0.00  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
 WTZ  chir_01  CA2  OA3  CA1  C3   negativ
 WTZ  chir_02  C3   OA4  CA2  CA5  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
 WTZ  plan-1  CA1  0.020
 WTZ  plan-1  OA1  0.020
 WTZ  plan-1  CA2  0.020
 WTZ  plan-1  OA2  0.020
 WTZ  plan-1  HA2  0.020

