# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 00:22:18 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: (2S,3R)-3-formyl-N,2-dihydroxy-5-methylhexanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@@H](C=O)[C@H](O)C(=O)NO
#
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
 HLE  HLE  (2S,3R)-3-formyl-N,2-dihydroxy-5-methylhexanamide  ligand  28  13  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HLE
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
 HLE  N     N  NH1   0  -0.364   0.5454   1.1481  -2.5077
 HLE  OH    O  OH1   0  -0.537   1.1469   1.0057  -3.7189
 HLE  CA    C  CH1   0  -0.394   0.0159   0.0412   0.4319
 HLE  CB    C  CH2   0  -0.410  -0.5540   0.4438   1.7968
 HLE  CG    C  CH1   0  -0.251   0.2674  -0.0163   3.0037
 HLE  CD1   C  CH3   0  -0.657   1.7094   0.4777   2.9502
 HLE  CD2   C  CH3   0  -0.648  -0.4100   0.4454   4.2898
 HLE  C     C  C1    0   0.186   0.2058  -1.4498   0.3775
 HLE  O     O  O     0  -0.374   1.2641  -1.9995   0.1956
 HLE  C1    C  CH1   0  -0.067  -0.9204   0.5205  -0.7026
 HLE  O3    O  OH1   0  -0.654  -2.1924  -0.0547  -0.6468
 HLE  C2    C  C     0   0.491  -0.2736   0.1994  -2.0466
 HLE  O2    O  O     0  -0.472  -0.4728  -0.8767  -2.5864
 HLE  HN    H  HNH1  0   0.425   0.5691   2.0821  -2.1220
 HLE  HO    H  HOH1  0   0.482   2.0450   0.6963  -3.5405
 HLE  HA    H  HCH1  0   0.275   0.9888   0.5161   0.2777
 HLE  HB1   H  HCH2  0   0.243  -1.5726   0.0577   1.8923
 HLE  HB2   H  HCH2  0   0.239  -0.6350   1.5359   1.8162
 HLE  HG    H  HCH1  0   0.223   0.2824  -1.1134   3.0172
 HLE  HD11  H  HCH3  0   0.231   2.2498   0.1903   3.8536
 HLE  HD12  H  HCH3  0   0.228   2.2595   0.0681   2.1019
 HLE  HD13  H  HCH3  0   0.217   1.7462   1.5674   2.8751
 HLE  HD21  H  HCH3  0   0.216  -0.4203   1.5360   4.3561
 HLE  HD22  H  HCH3  0   0.226  -1.4439   0.1002   4.3448
 HLE  HD23  H  HCH3  0   0.229   0.1144   0.0657   5.1679
 HLE  H     H  H     0   0.195  -0.7112  -2.0431   0.5467
 HLE  H1    H  HCH1  0   0.274  -1.0387   1.6027  -0.5833
 HLE  HO3   H  HOH1  0   0.450  -2.1846  -0.8618  -1.1782

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
 HLE  N    OH    single  1.360  0.020  1.360
 HLE  N    C2    single  1.335  0.020  1.335
 HLE  N    HN    single  0.860  0.020  1.020
 HLE  OH   HO    single  0.850  0.020  0.980
 HLE  CA   CB    single  1.533  0.020  1.533
 HLE  CA   C     single  1.504  0.020  1.504
 HLE  CA   C1    single  1.547  0.020  1.547
 HLE  CA   HA    single  0.970  0.020  1.090
 HLE  CB   CG    single  1.531  0.020  1.531
 HLE  CB   HB1   single  0.970  0.020  1.090
 HLE  CB   HB2   single  0.970  0.020  1.090
 HLE  CG   CD1   single  1.525  0.020  1.525
 HLE  CG   CD2   single  1.525  0.020  1.525
 HLE  CG   HG    single  0.970  0.020  1.090
 HLE  CD1  HD11  single  0.970  0.020  1.090
 HLE  CD1  HD12  single  0.970  0.020  1.090
 HLE  CD1  HD13  single  0.970  0.020  1.090
 HLE  CD2  HD21  single  0.970  0.020  1.090
 HLE  CD2  HD22  single  0.970  0.020  1.090
 HLE  CD2  HD23  single  0.970  0.020  1.090
 HLE  C    O     double  1.206  0.020  1.206
 HLE  C    H     single  0.930  0.020  1.080
 HLE  C1   O3    single  1.397  0.020  1.397
 HLE  C1   C2    single  1.526  0.020  1.526
 HLE  C1   H1    single  0.970  0.020  1.090
 HLE  O3   HO3   single  0.850  0.020  0.980
 HLE  C2   O2    double  1.220  0.020  1.220

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
 HLE  HN    N    C2    122.62  3.000
 HLE  HN    N    OH    115.23  3.000
 HLE  C2    N    OH    120.29  3.000
 HLE  HO    OH   N     106.27  3.000
 HLE  HA    CA   C1    107.49  3.000
 HLE  HA    CA   C     108.24  3.000
 HLE  C1    CA   C     110.92  3.000
 HLE  HA    CA   CB    110.02  3.000
 HLE  C1    CA   CB    110.28  3.000
 HLE  C     CA   CB    109.85  3.000
 HLE  HB2   CB   HB1   106.36  3.000
 HLE  HB2   CB   CG    108.99  3.000
 HLE  HB1   CB   CG    108.96  3.000
 HLE  HB2   CB   CA    107.77  3.000
 HLE  HB1   CB   CA    109.35  3.000
 HLE  CG    CB   CA    115.06  3.000
 HLE  HG    CG   CD2   107.36  3.000
 HLE  HG    CG   CD1   108.14  3.000
 HLE  CD2   CG   CD1   110.57  3.000
 HLE  HG    CG   CB    108.51  3.000
 HLE  CD2   CG   CB    109.61  3.000
 HLE  CD1   CG   CB    112.48  3.000
 HLE  HD13  CD1  HD12  107.70  3.000
 HLE  HD13  CD1  HD11  107.62  3.000
 HLE  HD12  CD1  HD11  107.17  3.000
 HLE  HD13  CD1  CG    110.93  3.000
 HLE  HD12  CD1  CG    112.48  3.000
 HLE  HD11  CD1  CG    110.73  3.000
 HLE  HD23  CD2  HD22  107.74  3.000
 HLE  HD23  CD2  HD21  107.64  3.000
 HLE  HD22  CD2  HD21  107.68  3.000
 HLE  HD23  CD2  CG    111.09  3.000
 HLE  HD22  CD2  CG    111.56  3.000
 HLE  HD21  CD2  CG    110.95  3.000
 HLE  H     C    O     120.42  3.000
 HLE  H     C    CA    114.95  3.000
 HLE  O     C    CA    124.61  3.000
 HLE  H1    C1   C2    110.47  3.000
 HLE  H1    C1   O3    107.71  3.000
 HLE  C2    C1   O3    109.54  3.000
 HLE  H1    C1   CA    106.96  3.000
 HLE  C2    C1   CA    108.92  3.000
 HLE  O3    C1   CA    113.22  3.000
 HLE  HO3   O3   C1    108.34  3.000
 HLE  O2    C2   C1    120.41  3.000
 HLE  O2    C2   N     125.02  3.000
 HLE  C1    C2   N     114.49  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
 HLE  CONST_01  C1    C2   N   OH  180.00   0.0  0
 HLE  CONST_02  O2    C2   N   OH    0.00   0.0  0
 HLE  CONST_03  HN    N    C2  C1    0.00   0.0  0
 HLE  Var_01    CD1   CG   CB  CA   56.69  30.0  3
 HLE  Var_02    HD11  CD1  CG  CB  176.24  30.0  3
 HLE  Var_03    HD21  CD2  CG  CB  -64.61  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
 HLE  chir_01  CA  CB  C   C1  negativ
 HLE  chir_02  C1  O3  CA  C2  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
 HLE  plan-1  N   0.020
 HLE  plan-1  OH  0.020
 HLE  plan-1  C1  0.020
 HLE  plan-1  C2  0.020
 HLE  plan-1  O2  0.020
 HLE  plan-1  HN  0.020
 HLE  plan-2  CA  0.020
 HLE  plan-2  C   0.020
 HLE  plan-2  O   0.020
 HLE  plan-2  H   0.020

