# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 02:28:20 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: (2S)-2-hydroxy-4-methylpentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[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
 OLE  OLE  '(2S)-2-hydroxy-4-methylpentanoic acid'  L-peptide  20  9  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_OLE
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
 OLE  ON    O  OH1    0  -0.702  -1.7383  -0.0955  -0.4789
 OLE  CA    C  CH1    0  -0.093  -0.3819   0.2818  -0.4962
 OLE  C     C  C      0   0.397   0.2248  -0.0821  -1.8693
 OLE  O     O  O      0  -0.612  -0.5485  -0.7057  -2.6344
 OLE  CB    C  CH2    0  -0.416   0.3987  -0.3905   0.6300
 OLE  CG    C  CH1    0  -0.227  -0.1133  -0.0989   2.0416
 OLE  CD1   C  CH3    0  -0.650   0.6728  -0.9220   3.0583
 OLE  CD2   C  CH3    0  -0.661  -0.0363   1.3854   2.3865
 OLE  OXT   O  OC    -1  -0.596   1.3965   0.2559  -2.0966
 OLE  HO    H  HOH1   0   0.424  -1.8253  -0.5501  -1.3388
 OLE  HA    H  HCH1   0   0.197  -0.3012   1.3726  -0.3779
 OLE  HB1   H  HCH2   0   0.206   1.4453  -0.0776   0.5595
 OLE  HB2   H  HCH2   0   0.210   0.3894  -1.4751   0.4675
 OLE  HG    H  HCH1   0   0.212  -1.1620  -0.4102   2.0972
 OLE  HD11  H  HCH3   0   0.221   0.3121  -0.7531   4.0747
 OLE  HD12  H  HCH3   0   0.221   0.5931  -1.9916   2.8536
 OLE  HD13  H  HCH3   0   0.209   1.7339  -0.6604   3.0365
 OLE  HD21  H  HCH3   0   0.209   0.9895   1.7523   2.2947
 OLE  HD22  H  HCH3   0   0.227  -0.6655   1.9958   1.7377
 OLE  HD23  H  HCH3   0   0.223  -0.3599   1.5656   3.4132

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
 OLE  ON   CA    single  1.408  0.020  1.408
 OLE  ON   HO    single  0.850  0.020  0.980
 OLE  CA   C     single  1.525  0.021  1.525
 OLE  CA   CB    single  1.521  0.033  1.521
 OLE  CA   HA    single  0.970  0.020  0.970
 OLE  C    O     deloc   1.231  0.020  1.231
 OLE  C    OXT   deloc   1.240  0.020  1.240
 OLE  CB   CG    single  1.530  0.020  1.530
 OLE  CB   HB1   single  0.970  0.020  1.090
 OLE  CB   HB2   single  0.970  0.020  1.090
 OLE  CG   CD1   single  1.526  0.020  1.526
 OLE  CG   CD2   single  1.526  0.020  1.526
 OLE  CG   HG    single  0.970  0.020  1.090
 OLE  CD1  HD11  single  0.970  0.020  1.090
 OLE  CD1  HD12  single  0.970  0.020  1.090
 OLE  CD1  HD13  single  0.970  0.020  1.090
 OLE  CD2  HD21  single  0.970  0.020  1.090
 OLE  CD2  HD22  single  0.970  0.020  1.090
 OLE  CD2  HD23  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
 OLE  HO    ON   CA    101.52  3.000
 OLE  HA    CA   CB    109.00  3.000
 OLE  HA    CA   C     110.00  3.000
 OLE  CB    CA   C     110.50  1.500
 OLE  HA    CA   ON    109.57  3.000
 OLE  CB    CA   ON    111.45  3.000
 OLE  C     CA   ON    109.04  3.000
 OLE  OXT   C    O     127.32  3.000
 OLE  OXT   C    CA    118.02  3.000
 OLE  O     C    CA    120.80  1.700
 OLE  HB2   CB   HB1   106.34  3.000
 OLE  HB2   CB   CG    108.81  3.000
 OLE  HB1   CB   CG    108.97  3.000
 OLE  HB2   CB   CA    108.78  3.000
 OLE  HB1   CB   CA    108.40  3.000
 OLE  CG    CB   CA    115.20  3.000
 OLE  HG    CG   CD2   108.26  3.000
 OLE  HG    CG   CD1   107.82  3.000
 OLE  CD2   CG   CD1   110.37  3.000
 OLE  HG    CG   CB    108.25  3.000
 OLE  CD2   CG   CB    112.16  3.000
 OLE  CD1   CG   CB    109.85  3.000
 OLE  HD13  CD1  HD12  107.55  3.000
 OLE  HD13  CD1  HD11  107.60  3.000
 OLE  HD12  CD1  HD11  107.58  3.000
 OLE  HD13  CD1  CG    110.95  3.000
 OLE  HD12  CD1  CG    111.45  3.000
 OLE  HD11  CD1  CG    111.51  3.000
 OLE  HD23  CD2  HD22  107.23  3.000
 OLE  HD23  CD2  HD21  107.56  3.000
 OLE  HD22  CD2  HD21  107.67  3.000
 OLE  HD23  CD2  CG    110.99  3.000
 OLE  HD22  CD2  CG    112.39  3.000
 OLE  HD21  CD2  CG    110.78  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
 OLE  Var_01  CD1   CG   CB  CA   175.10  30.0  3
 OLE  Var_02  HD11  CD1  CG  CB  -178.58  30.0  3
 OLE  Var_03  HD21  CD2  CG  CB   -57.81  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
 OLE  chir_01  CA  ON  C  CB  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
 OLE  plan-1  CA   0.020
 OLE  plan-1  C    0.020
 OLE  plan-1  O    0.020
 OLE  plan-1  OXT  0.020

