# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 14:33:19 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: (2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)[C@H](C=O)[C@@H](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
 1K6  1K6  '(2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoic acid'  ligand  25  12  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_1K6
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
 1K6  O40  O  O      0  -0.382   0.5171  -2.4168   0.1471
 1K6  C39  C  C1     0   0.181  -0.0647  -1.4381   0.5471
 1K6  C34  C  CH1    0  -0.341  -0.2179  -0.1496  -0.2186
 1K6  C35  C  CH1    0  -0.228  -1.5987   0.4626   0.0717
 1K6  C37  C  CH2    0  -0.418  -2.6917  -0.5115  -0.3869
 1K6  C38  C  CH3    0  -0.668  -4.1046  -0.1164   0.0216
 1K6  C36  C  CH3    0  -0.676  -1.7660   1.8289  -0.5843
 1K6  C32  C  CH1    0  -0.111   0.9706   0.7515   0.1670
 1K6  O33  O  OH1    0  -0.695   1.0142   0.9506   1.5569
 1K6  C30  C  C      0   0.406   2.3111   0.1447  -0.3102
 1K6  O31  O  O      0  -0.606   3.1181  -0.1122   0.6114
 1K6  H2   H  H      0   0.187  -0.5123  -1.4308   1.5593
 1K6  H4   H  HCH1   0   0.249  -0.1327  -0.3632  -1.2890
 1K6  H5   H  HCH1   0   0.221  -1.6963   0.5870   1.1579
 1K6  H6   H  HCH2   0   0.217  -2.6344  -0.6190  -1.4755
 1K6  H7   H  HCH2   0   0.225  -2.4888  -1.5097   0.0167
 1K6  H8   H  HCH3   0   0.231  -4.8172  -0.8979  -0.2440
 1K6  H9   H  HCH3   0   0.218  -4.1741   0.0398   1.0999
 1K6  H10  H  HCH3   0   0.224  -4.4351   0.7995  -0.4681
 1K6  H11  H  HCH3   0   0.218  -1.5698   1.7725  -1.6579
 1K6  H12  H  HCH3   0   0.239  -2.7784   2.2096  -0.4524
 1K6  H13  H  HCH3   0   0.235  -1.0940   2.5749  -0.1612
 1K6  H14  H  HCH1   0   0.232   0.8469   1.7127  -0.3496
 1K6  H15  H  HOH1   0   0.430   1.8911   0.5846   1.7854
 1K6  OXT  O  OC    -1  -0.588   2.4692  -0.0194  -1.5280

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
 1K6  O40  C39  double  1.207  0.020  1.207
 1K6  C39  C34  single  1.507  0.020  1.507
 1K6  C37  C35  single  1.534  0.020  1.534
 1K6  C37  C38  single  1.523  0.020  1.523
 1K6  O33  C32  single  1.405  0.020  1.405
 1K6  C35  C34  single  1.538  0.020  1.538
 1K6  C35  C36  single  1.525  0.020  1.525
 1K6  C34  C32  single  1.541  0.020  1.541
 1K6  C32  C30  single  1.547  0.020  1.547
 1K6  C30  O31  deloc   1.252  0.020  1.252
 1K6  C39  H2   single  0.930  0.020  1.080
 1K6  C34  H4   single  0.970  0.020  1.090
 1K6  C35  H5   single  0.970  0.020  1.090
 1K6  C37  H6   single  0.970  0.020  1.090
 1K6  C37  H7   single  0.970  0.020  1.090
 1K6  C38  H8   single  0.970  0.020  1.090
 1K6  C38  H9   single  0.970  0.020  1.090
 1K6  C38  H10  single  0.970  0.020  1.090
 1K6  C36  H11  single  0.970  0.020  1.090
 1K6  C36  H12  single  0.970  0.020  1.090
 1K6  C36  H13  single  0.970  0.020  1.090
 1K6  C32  H14  single  0.970  0.020  1.090
 1K6  O33  H15  single  0.850  0.020  0.980
 1K6  C30  OXT  deloc   1.239  0.020  1.239

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
 1K6  H2   C39  C34  114.71  3.000
 1K6  H2   C39  O40  120.23  3.000
 1K6  C34  C39  O40  125.04  3.000
 1K6  H4   C34  C32  107.38  3.000
 1K6  H4   C34  C35  109.39  3.000
 1K6  C32  C34  C35  114.36  3.000
 1K6  H4   C34  C39  108.79  3.000
 1K6  C32  C34  C39  107.13  3.000
 1K6  C35  C34  C39  109.62  3.000
 1K6  H5   C35  C36  108.33  3.000
 1K6  H5   C35  C37  107.73  3.000
 1K6  C36  C35  C37  111.23  3.000
 1K6  H5   C35  C34  108.16  3.000
 1K6  C36  C35  C34  111.96  3.000
 1K6  C37  C35  C34  109.29  3.000
 1K6  H7   C37  H6   105.49  3.000
 1K6  H7   C37  C38  108.02  3.000
 1K6  H6   C37  C38  109.91  3.000
 1K6  H7   C37  C35  109.65  3.000
 1K6  H6   C37  C35  108.79  3.000
 1K6  C38  C37  C35  114.59  3.000
 1K6  H10  C38  H9   107.71  3.000
 1K6  H10  C38  H8   107.15  3.000
 1K6  H9   C38  H8   107.55  3.000
 1K6  H10  C38  C37  112.26  3.000
 1K6  H9   C38  C37  111.16  3.000
 1K6  H8   C38  C37  110.79  3.000
 1K6  H13  C36  H12  106.67  3.000
 1K6  H13  C36  H11  107.83  3.000
 1K6  H12  C36  H11  107.68  3.000
 1K6  H13  C36  C35  112.26  3.000
 1K6  H12  C36  C35  111.28  3.000
 1K6  H11  C36  C35  110.90  3.000
 1K6  H14  C32  C30  107.21  3.000
 1K6  H14  C32  O33  110.18  3.000
 1K6  C30  C32  O33  109.51  3.000
 1K6  H14  C32  C34  107.90  3.000
 1K6  C30  C32  C34  111.21  3.000
 1K6  O33  C32  C34  110.76  3.000
 1K6  H15  O33  C32  101.90  3.000
 1K6  OXT  C30  O31  127.90  3.000
 1K6  OXT  C30  C32  117.76  3.000
 1K6  O31  C30  C32  114.34  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
 1K6  Var_01  H8  C38  C37  C35  -174.15  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
 1K6  chir_01  C34  C39  C35  C32  negativ
 1K6  chir_02  C35  C37  C34  C36  negativ
 1K6  chir_03  C32  O33  C34  C30  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
 1K6  plan-1  C32  0.020
 1K6  plan-1  C30  0.020
 1K6  plan-1  O31  0.020
 1K6  plan-1  OXT  0.020
 1K6  plan-2  O40  0.020
 1K6  plan-2  C39  0.020
 1K6  plan-2  C34  0.020
 1K6  plan-2  H2   0.020

