# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 12:38:10 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: (2S,3S)-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
 QFH  QFH  '(2S,3S)-2,3-dihydroxy-2-methylbutanoic acid'  ligand  18  9  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_QFH
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
 QFH  OA4   O  OH1    0  -0.667  -1.2341   1.6455   0.1622
 QFH  CA5   C  CH3    0  -0.693  -2.5459  -0.3828   0.3247
 QFH  CA3   C  CH3    0  -0.688  -0.2740  -0.7300  -1.6276
 QFH  CA2   C  CT     0   0.078  -0.0288  -0.4902  -0.1446
 QFH  OA3   O  OH1    0  -0.704   0.0863  -1.7415   0.5038
 QFH  CA1   C  C      0   0.416   1.2864   0.2976   0.0959
 QFH  C3    C  CH1    0   0.029  -1.1910   0.2822   0.5321
 QFH  OA1   O  OC    -1  -0.617   1.9222  -0.0649   1.1144
 QFH  OA2   O  O      0  -0.585   1.6013   1.1940  -0.6997
 QFH  HA4   H  HOH1   0   0.435  -1.3231   1.7015  -0.7944
 QFH  H3    H  HCH1   0   0.218  -0.9694   0.2879   1.6053
 QFH  HA51  H  HCH3   0   0.220  -2.8755  -0.3096  -0.7144
 QFH  HA52  H  HCH3   0   0.226  -2.5178  -1.4384   0.5924
 QFH  HA53  H  HCH3   0   0.232  -3.3039   0.0992   0.9439
 QFH  HA31  H  HCH3   0   0.228  -1.0997  -1.4253  -1.7853
 QFH  HA32  H  HCH3   0   0.212  -0.5152   0.1905  -2.1601
 QFH  HA33  H  HCH3   0   0.234   0.6096  -1.1545  -2.1063
 QFH  HA3   H  HOH1   0   0.425   0.8115  -1.5865   1.1351

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
 QFH  OA4  C3    single  1.413  0.020  1.413
 QFH  CA5  C3    single  1.524  0.020  1.524
 QFH  CA3  CA2   single  1.522  0.020  1.522
 QFH  CA2  OA3   single  1.414  0.020  1.414
 QFH  CA2  CA1   single  1.552  0.020  1.552
 QFH  CA2  C3    single  1.551  0.020  1.551
 QFH  CA1  OA2   deloc   1.239  0.020  1.239
 QFH  CA1  OA1   deloc   1.254  0.020  1.254
 QFH  OA4  HA4   single  0.850  0.020  0.980
 QFH  C3   H3    single  0.970  0.020  1.090
 QFH  CA5  HA51  single  0.970  0.020  1.090
 QFH  CA5  HA52  single  0.970  0.020  1.090
 QFH  CA5  HA53  single  0.970  0.020  1.090
 QFH  CA3  HA31  single  0.970  0.020  1.090
 QFH  CA3  HA32  single  0.970  0.020  1.090
 QFH  CA3  HA33  single  0.970  0.020  1.090
 QFH  OA3  HA3   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
 QFH  HA4   OA4  C3    108.61  3.000
 QFH  HA53  CA5  HA52  107.86  3.000
 QFH  HA53  CA5  HA51  107.49  3.000
 QFH  HA52  CA5  HA51  107.84  3.000
 QFH  HA53  CA5  C3    110.35  3.000
 QFH  HA52  CA5  C3    111.50  3.000
 QFH  HA51  CA5  C3    111.62  3.000
 QFH  HA33  CA3  HA32  107.06  3.000
 QFH  HA33  CA3  HA31  107.55  3.000
 QFH  HA32  CA3  HA31  107.46  3.000
 QFH  HA33  CA3  CA2   110.99  3.000
 QFH  HA32  CA3  CA2   112.24  3.000
 QFH  HA31  CA3  CA2   111.30  3.000
 QFH  C3    CA2  CA1   108.34  3.000
 QFH  C3    CA2  OA3   107.56  3.000
 QFH  CA1   CA2  OA3   108.01  3.000
 QFH  C3    CA2  CA3   112.51  3.000
 QFH  CA1   CA2  CA3   111.56  3.000
 QFH  OA3   CA2  CA3   108.69  3.000
 QFH  HA3   OA3  CA2   102.54  3.000
 QFH  OA2   CA1  OA1   126.98  3.000
 QFH  OA1   CA1  CA2   114.13  3.000
 QFH  OA2   CA1  CA2   118.89  3.000
 QFH  H3    C3   CA2   106.17  3.000
 QFH  H3    C3   CA5   108.38  3.000
 QFH  CA2   C3   CA5   112.93  3.000
 QFH  H3    C3   OA4   104.92  3.000
 QFH  CA2   C3   OA4   112.90  3.000
 QFH  CA5   C3   OA4   110.99  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
 QFH  chir_01  CA2  OA3  CA1  C3   positiv
 QFH  chir_02  C3   OA4  CA2  CA5  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
 QFH  plan-1  CA2  0.020
 QFH  plan-1  CA1  0.020
 QFH  plan-1  OA1  0.020
 QFH  plan-1  OA2  0.020

