# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 06:13:30 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: (2R,3R)-3-hydroxy-2,4-dimethylpentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@@H](O)[C@@H](C)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
 28H  28H  '(2R,3R)-3-hydroxy-2,4-dimethylpentanoic acid'  ligand  23  10  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_28H
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
 28H  CCB  C  CH3    0  -0.676  -2.2664   0.8272  -1.2429
 28H  CCA  C  CH1    0  -0.252  -1.9487   0.3751   0.1798
 28H  CCC  C  CH3    0  -0.648  -3.0537  -0.5351   0.7102
 28H  CBZ  C  CH1    0   0.080  -0.5761  -0.3025   0.3145
 28H  OCF  O  OH1    0  -0.677  -0.5517  -1.5575  -0.3480
 28H  CBY  C  CH1    0  -0.392   0.6131   0.5532  -0.1270
 28H  CCE  C  CH3    0  -0.670   0.6985   1.8654   0.6476
 28H  CBX  C  C      0   0.421   1.9176  -0.2520   0.0523
 28H  OCD  O  O      0  -0.619   2.2095  -0.5795   1.2210
 28H  H1   H  HCH3   0   0.230  -1.5770   1.5924  -1.6017
 28H  H2   H  HCH3   0   0.211  -2.2356  -0.0071  -1.9475
 28H  H3   H  HCH3   0   0.229  -3.2710   1.2503  -1.2946
 28H  H4   H  HCH1   0   0.220  -1.9267   1.2627   0.8203
 28H  H5   H  HCH3   0   0.215  -3.1819  -1.4164   0.0806
 28H  H6   H  HCH3   0   0.218  -2.8365  -0.8787   1.7239
 28H  H7   H  HCH3   0   0.220  -4.0085  -0.0074   0.7390
 28H  H8   H  HCH1   0   0.206  -0.4345  -0.5357   1.3763
 28H  H9   H  HOH1   0   0.436  -0.4256  -1.3996  -1.2889
 28H  H10  H  HCH1   0   0.201   0.4989   0.7885  -1.1924
 28H  H11  H  HCH3   0   0.216   0.7400   1.6841   1.7226
 28H  H12  H  HCH3   0   0.226   1.5968   2.4211   0.3725
 28H  H13  H  HCH3   0   0.221  -0.1522   2.5188   0.4499
 28H  OXT  O  OC    -1  -0.617   2.5880  -0.4990  -0.9713

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
 28H  OCD  CBX  deloc   1.248  0.020  1.248
 28H  CCC  CCA  single  1.527  0.020  1.527
 28H  CBX  CBY  single  1.543  0.020  1.543
 28H  CCB  CCA  single  1.526  0.020  1.526
 28H  CBY  CCE  single  1.526  0.020  1.526
 28H  CBY  CBZ  single  1.530  0.020  1.530
 28H  CCA  CBZ  single  1.537  0.020  1.537
 28H  CBZ  OCF  single  1.419  0.020  1.419
 28H  CCB  H1   single  0.970  0.020  1.090
 28H  CCB  H2   single  0.970  0.020  1.090
 28H  CCB  H3   single  0.970  0.020  1.090
 28H  CCA  H4   single  0.970  0.020  1.090
 28H  CCC  H5   single  0.970  0.020  1.090
 28H  CCC  H6   single  0.970  0.020  1.090
 28H  CCC  H7   single  0.970  0.020  1.090
 28H  CBZ  H8   single  0.970  0.020  1.090
 28H  OCF  H9   single  0.850  0.020  0.980
 28H  CBY  H10  single  0.970  0.020  1.090
 28H  CCE  H11  single  0.970  0.020  1.090
 28H  CCE  H12  single  0.970  0.020  1.090
 28H  CCE  H13  single  0.970  0.020  1.090
 28H  CBX  OXT  deloc   1.248  0.020  1.248

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
 28H  H3   CCB  H2   106.95  3.000
 28H  H3   CCB  H1   107.12  3.000
 28H  H2   CCB  H1   107.81  3.000
 28H  H3   CCB  CCA  110.52  3.000
 28H  H2   CCB  CCA  111.66  3.000
 28H  H1   CCB  CCA  112.51  3.000
 28H  H4   CCA  CBZ  106.75  3.000
 28H  H4   CCA  CCC  107.14  3.000
 28H  CBZ  CCA  CCC  110.68  3.000
 28H  H4   CCA  CCB  108.02  3.000
 28H  CBZ  CCA  CCB  113.47  3.000
 28H  CCC  CCA  CCB  110.48  3.000
 28H  H7   CCC  H6   107.55  3.000
 28H  H7   CCC  H5   107.64  3.000
 28H  H6   CCC  H5   107.76  3.000
 28H  H7   CCC  CCA  110.74  3.000
 28H  H6   CCC  CCA  111.48  3.000
 28H  H5   CCC  CCA  111.49  3.000
 28H  H8   CBZ  CBY  107.34  3.000
 28H  H8   CBZ  OCF  105.18  3.000
 28H  CBY  CBZ  OCF  110.27  3.000
 28H  H8   CBZ  CCA  107.10  3.000
 28H  OCF  CBZ  CCA  111.36  3.000
 28H  CBY  CBZ  CCA  114.98  3.000
 28H  H9   OCF  CBZ  108.27  3.000
 28H  H10  CBY  CBX  108.22  3.000
 28H  H10  CBY  CCE  108.32  3.000
 28H  CBX  CBY  CCE  110.01  3.000
 28H  H10  CBY  CBZ  108.62  3.000
 28H  CCE  CBY  CBZ  112.20  3.000
 28H  CBX  CBY  CBZ  109.37  3.000
 28H  H13  CCE  H12  106.93  3.000
 28H  H13  CCE  H11  107.93  3.000
 28H  H12  CCE  H11  107.56  3.000
 28H  H13  CCE  CBY  112.30  3.000
 28H  H12  CCE  CBY  110.85  3.000
 28H  H11  CCE  CBY  111.06  3.000
 28H  OXT  CBX  OCD  126.17  3.000
 28H  OXT  CBX  CBY  117.51  3.000
 28H  OCD  CBX  CBY  116.31  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
 28H  Var_01  H5  CCC  CCA  CCB   58.82  30.0  3
 28H  Var_02  H1  CCB  CCA  CCC  171.60  30.0  3

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
 28H  chir_01  CBZ  CBY  CCA  OCF  negativ
 28H  chir_02  CBY  CBZ  CCE  CBX  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
 28H  plan-1  CBY  0.020
 28H  plan-1  CBX  0.020
 28H  plan-1  OCD  0.020
 28H  plan-1  OXT  0.020

