# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 16:48:18 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: (2S)-2-hydroxy-2-methyl-3-oxobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=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
 X2X  X2X  '(2S)-2-hydroxy-2-methyl-3-oxobutanoic acid'  ligand  16  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 GRAND
;

data_comp_X2X
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
 X2X  OAD  O  O      0  -0.567   1.0594  -1.3418  -0.0709
 X2X  CAH  C  C      0   0.411   0.8301  -0.1721  -0.3976
 X2X  OAE  O  OC    -1  -0.592   1.3323   0.4897  -1.3297
 X2X  CAI  C  CT     0  -0.005  -0.2289   0.6175   0.4469
 X2X  CAB  C  CH3    0  -0.660   0.2501   0.7442   1.8878
 X2X  OAF  O  OH1    0  -0.692  -0.4100   1.8813  -0.1337
 X2X  CAG  C  C      0   0.389  -1.5238  -0.1723   0.3401
 X2X  OAC  O  O      0  -0.409  -1.9023  -0.9095   1.2230
 X2X  CAA  C  CH3    0  -0.761  -2.3122   0.0077  -0.9309
 X2X  H2   H  HCH3   0   0.229   1.1903   1.2974   1.9179
 X2X  H3   H  HCH3   0   0.228  -0.4756   1.2838   2.4987
 X2X  H4   H  HCH3   0   0.229   0.4199  -0.2286   2.3430
 X2X  H5   H  HOH1   0   0.432   0.2315   1.8722  -0.8712
 X2X  H6   H  HCH3   0   0.250  -1.6718   0.0792  -1.8099
 X2X  H7   H  HCH3   0   0.250  -3.0166  -0.8116  -1.0624
 X2X  H8   H  HCH3   0   0.268  -2.8779   0.9399  -0.8796

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
 X2X  OAF  CAI  single  1.403  0.020  1.403
 X2X  CAB  CAI  single  1.524  0.020  1.524
 X2X  CAI  CAH  single  1.568  0.020  1.568
 X2X  CAI  CAG  single  1.520  0.020  1.520
 X2X  OAD  CAH  deloc   1.236  0.020  1.236
 X2X  CAH  OAE  deloc   1.249  0.020  1.249
 X2X  CAG  CAA  single  1.507  0.020  1.507
 X2X  CAG  OAC  double  1.211  0.020  1.211
 X2X  CAB  H2   single  0.970  0.020  1.090
 X2X  CAB  H3   single  0.970  0.020  1.090
 X2X  CAB  H4   single  0.970  0.020  1.090
 X2X  OAF  H5   single  0.850  0.020  0.980
 X2X  CAA  H6   single  0.970  0.020  1.090
 X2X  CAA  H7   single  0.970  0.020  1.090
 X2X  CAA  H8   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
 X2X  CAI  CAH  OAE  114.00  3.000
 X2X  OAE  CAH  OAD  128.64  3.000
 X2X  CAI  CAH  OAD  117.36  3.000
 X2X  CAG  CAI  OAF  109.21  3.000
 X2X  CAG  CAI  CAB  112.17  3.000
 X2X  OAF  CAI  CAB  110.92  3.000
 X2X  CAG  CAI  CAH  106.01  3.000
 X2X  CAB  CAI  CAH  109.81  3.000
 X2X  OAF  CAI  CAH  108.55  3.000
 X2X  H4   CAB  H3   108.17  3.000
 X2X  H4   CAB  H2   107.91  3.000
 X2X  H3   CAB  H2   107.87  3.000
 X2X  H4   CAB  CAI  111.75  3.000
 X2X  H3   CAB  CAI  111.18  3.000
 X2X  H2   CAB  CAI  109.82  3.000
 X2X  H5   OAF  CAI  102.66  3.000
 X2X  CAA  CAG  OAC  121.62  3.000
 X2X  OAC  CAG  CAI  122.09  3.000
 X2X  CAA  CAG  CAI  116.29  3.000
 X2X  H8   CAA  H7   108.25  3.000
 X2X  H8   CAA  H6   106.64  3.000
 X2X  H7   CAA  H6   109.40  3.000
 X2X  H8   CAA  CAG  109.49  3.000
 X2X  H7   CAA  CAG  110.53  3.000
 X2X  H6   CAA  CAG  112.38  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
 X2X  Var_01  H6  CAA  CAG  CAI  38.76  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
 X2X  chir_01  CAI  CAB  CAH  CAG  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
 X2X  plan-1  CAI  0.020
 X2X  plan-1  CAG  0.020
 X2X  plan-1  OAC  0.020
 X2X  plan-1  CAA  0.020
 X2X  plan-2  OAD  0.020
 X2X  plan-2  CAH  0.020
 X2X  plan-2  OAE  0.020
 X2X  plan-2  CAI  0.020

