# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Jun  1 13:54:16 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  17  9  .  2021-08-25  2021-08-25  
;
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  -0.416   2.0513  -0.7231   0.8626
 X2X  CAH  C  C     0   0.558   1.3495  -0.2181   0.0297
 X2X  OAE  O  OH1   0  -0.595   1.6091  -0.2236  -1.2693
 X2X  CAI  C  CT    0   0.001   0.0374   0.5262   0.3082
 X2X  CAB  C  CH3   0  -0.662  -0.1428   0.7673   1.8009
 X2X  OAF  O  OH1   0  -0.648   0.0284   1.7770  -0.3232
 X2X  CAG  C  C     0   0.374  -1.1129  -0.3835  -0.1540
 X2X  OAC  O  O     0  -0.380  -0.9795  -1.5826  -0.0884
 X2X  CAA  C  CH3   0  -0.772  -2.3620   0.2835  -0.6397
 X2X  H1   H  HOH1  0   0.490   2.4433  -0.6823  -1.4526
 X2X  H2   H  HCH3  0   0.263   0.6541   1.4076   2.1786
 X2X  H3   H  HCH3  0   0.255  -1.0947   1.2625   1.9929
 X2X  H4   H  HCH3  0   0.254  -0.1271  -0.1653   2.3604
 X2X  H5   H  HOH1  0   0.460   0.1417   1.6766  -1.2752
 X2X  H6   H  HCH3  0   0.278  -2.2063   0.6576  -1.6545
 X2X  H7   H  HCH3  0   0.272  -3.1870  -0.4245  -0.6614
 X2X  H8   H  HCH3  0   0.269  -2.6326   1.1437  -0.0287

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  1.401  0.020  1.401
 X2X  CAB  CAI  single  1.523  0.020  1.523
 X2X  CAI  CAH  single  1.534  0.020  1.534
 X2X  CAI  CAG  single  1.538  0.020  1.538
 X2X  OAD  CAH  double  1.201  0.020  1.201
 X2X  CAH  OAE  single  1.325  0.020  1.325
 X2X  CAG  CAA  single  1.497  0.020  1.497
 X2X  CAG  OAC  double  1.208  0.020  1.208
 X2X  OAE  H1   single  0.850  0.020  0.980
 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  110.35  3.000
 X2X  OAE  CAH  OAD  124.33  3.000
 X2X  CAI  CAH  OAD  125.32  3.000
 X2X  H1   OAE  CAH  110.85  3.000
 X2X  CAG  CAI  OAF  112.83  3.000
 X2X  CAG  CAI  CAB  107.45  3.000
 X2X  OAF  CAI  CAB  107.44  3.000
 X2X  CAG  CAI  CAH  107.35  3.000
 X2X  CAB  CAI  CAH  110.86  3.000
 X2X  OAF  CAI  CAH  110.90  3.000
 X2X  H4   CAB  H3   108.15  3.000
 X2X  H4   CAB  H2   108.36  3.000
 X2X  H3   CAB  H2   108.09  3.000
 X2X  H4   CAB  CAI  111.52  3.000
 X2X  H3   CAB  CAI  110.36  3.000
 X2X  H2   CAB  CAI  110.26  3.000
 X2X  H5   OAF  CAI  110.57  3.000
 X2X  CAA  CAG  OAC  123.50  3.000
 X2X  OAC  CAG  CAI  119.23  3.000
 X2X  CAA  CAG  CAI  117.26  3.000
 X2X  H8   CAA  H7   109.69  3.000
 X2X  H8   CAA  H6   106.62  3.000
 X2X  H7   CAA  H6   108.21  3.000
 X2X  H8   CAA  CAG  112.16  3.000
 X2X  H7   CAA  CAG  110.45  3.000
 X2X  H6   CAA  CAG  109.57  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  CONST_01  H1  OAE  CAH  OAD   0.00   0.0  0
 X2X  Var_01    H6  CAA  CAG  CAI  77.35  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
 X2X  plan-2  H1   0.020

