# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 15:06:52 2022
#   Inital geometry file: a 62 line input string
#   Ligand name: (4R)-5-hydroxy-N-methyl-L-leucine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H](C[C@@H](C)CO)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
 WLU  WLU  (4R)-5-hydroxy-N-methyl-L-leucine  L-peptide  25  11  .  2016-04-26  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WLU
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
 WLU  N    N  NH1    0  -0.600  -25.7851  12.9939   -7.1172
 WLU  CN   C  CH3    0  -0.523  -26.9495  13.5648   -7.7665
 WLU  CA   C  CH1    0  -0.199  -24.5819  12.8667   -7.9461
 WLU  CB   C  CH2    0  -0.404  -24.7642  11.9446   -9.1522
 WLU  CG   C  CH1    0  -0.271  -23.4813  11.5928   -9.9089
 WLU  CG1  C  CH2    0  -0.123  -23.7798  10.7547  -11.1452
 WLU  O4   O  OH1    0  -0.669  -24.6003  11.4744  -12.0403
 WLU  CG2  C  CH3    0  -0.671  -22.4846  10.8272   -9.0418
 WLU  C    C  C      0   0.407  -24.0798  14.2929   -8.3082
 WLU  O    O  O      0  -0.602  -24.3292  14.7229   -9.4534
 WLU  OXT  O  OC    -1  -0.610  -23.4833  14.9051   -7.3997
 WLU  H1   H  HNH1   0   0.334  -26.0292  12.0734   -6.7734
 WLU  H3   H  HCH3   0   0.221  -27.7870  13.5426   -7.0682
 WLU  H4   H  HCH3   0   0.217  -26.7734  14.6104   -8.0215
 WLU  H5   H  HCH3   0   0.190  -27.2754  13.0566   -8.6829
 WLU  H6   H  HCH1   0   0.203  -23.8321  12.4254   -7.2814
 WLU  H7   H  HCH2   0   0.215  -25.4764  12.3939   -9.8452
 WLU  H8   H  HCH2   0   0.187  -25.2188  11.0067   -8.8034
 WLU  H9   H  HCH1   0   0.216  -23.0024  12.5192  -10.2431
 WLU  H10  H  HCH2   0   0.177  -24.2606   9.8176  -10.8272
 WLU  H11  H  HCH2   0   0.190  -22.8301  10.4745  -11.6228
 WLU  H12  H  HOH1   0   0.447  -24.8337  10.8895  -12.7665
 WLU  H13  H  HCH3   0   0.234  -22.1577  11.4089   -8.1804
 WLU  H14  H  HCH3   0   0.212  -22.9225   9.8992   -8.6653
 WLU  H15  H  HCH3   0   0.224  -21.5889  10.5636   -9.6078

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
 WLU  O4   CG1  single  1.412  0.020  1.412
 WLU  CG1  CG   single  1.523  0.020  1.523
 WLU  CG   CB   single  1.530  0.020  1.530
 WLU  CG   CG2  single  1.527  0.020  1.527
 WLU  O    C    deloc   1.231  0.020  1.231
 WLU  CB   CA   single  1.530  0.020  1.530
 WLU  C    CA   single  1.525  0.021  1.525
 WLU  C    OXT  deloc   1.247  0.020  1.247
 WLU  CA   N    single  1.458  0.019  1.458
 WLU  CN   N    single  1.450  0.020  1.450
 WLU  N    H1   single  0.890  0.020  1.040
 WLU  CN   H3   single  0.970  0.020  1.090
 WLU  CN   H4   single  0.970  0.020  1.090
 WLU  CN   H5   single  0.970  0.020  1.090
 WLU  CA   H6   single  0.970  0.020  1.090
 WLU  CB   H7   single  0.970  0.020  1.090
 WLU  CB   H8   single  0.970  0.020  1.090
 WLU  CG   H9   single  0.970  0.020  1.090
 WLU  CG1  H10  single  0.970  0.020  1.090
 WLU  CG1  H11  single  0.970  0.020  1.090
 WLU  O4   H12  single  0.850  0.020  0.980
 WLU  CG2  H13  single  0.970  0.020  1.090
 WLU  CG2  H14  single  0.970  0.020  1.090
 WLU  CG2  H15  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
 WLU  H1   N    CA   108.11  3.000
 WLU  H1   N    CN   108.44  3.000
 WLU  CA   N    CN   116.09  3.000
 WLU  H5   CN   H4   107.26  3.000
 WLU  H5   CN   H3   107.29  3.000
 WLU  H4   CN   H3   107.05  3.000
 WLU  H5   CN   N    115.47  3.000
 WLU  H4   CN   N    110.63  3.000
 WLU  H3   CN   N    108.78  3.000
 WLU  H6   CA   C    106.86  3.000
 WLU  H6   CA   CB   108.51  3.000
 WLU  C    CA   CB   110.10  1.900
 WLU  H6   CA   N    104.70  3.000
 WLU  C    CA   N    111.00  2.800
 WLU  CB   CA   N    110.50  1.700
 WLU  H8   CB   H7   106.44  3.000
 WLU  H8   CB   CG   107.91  3.000
 WLU  H7   CB   CG   109.14  3.000
 WLU  H8   CB   CA   108.28  3.000
 WLU  H7   CB   CA   109.31  3.000
 WLU  CG   CB   CA   115.38  3.000
 WLU  H9   CG   CG2  108.18  3.000
 WLU  H9   CG   CG1  107.67  3.000
 WLU  CG2  CG   CG1  108.24  3.000
 WLU  H9   CG   CB   108.85  3.000
 WLU  CG2  CG   CB   112.43  3.000
 WLU  CG1  CG   CB   111.32  3.000
 WLU  H11  CG1  H10  106.62  3.000
 WLU  H11  CG1  O4   110.89  3.000
 WLU  H10  CG1  O4   111.32  3.000
 WLU  H11  CG1  CG   108.88  3.000
 WLU  H10  CG1  CG   108.65  3.000
 WLU  O4   CG1  CG   110.37  3.000
 WLU  H12  O4   CG1  108.05  3.000
 WLU  H15  CG2  H14  107.59  3.000
 WLU  H15  CG2  H13  107.02  3.000
 WLU  H14  CG2  H13  107.53  3.000
 WLU  H15  CG2  CG   111.23  3.000
 WLU  H14  CG2  CG   111.09  3.000
 WLU  H13  CG2  CG   112.16  3.000
 WLU  OXT  C    O    126.48  3.000
 WLU  OXT  C    CA   115.78  3.000
 WLU  O    C    CA   120.80  1.700

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
 WLU  Var_01  H3  CN  N  CA  176.28  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
 WLU  chir_01  CA  CB   C   N    negativ
 WLU  chir_02  CG  CG1  CB  CG2  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
 WLU  plan-1  CA   0.020
 WLU  plan-1  C    0.020
 WLU  plan-1  O    0.020
 WLU  plan-1  OXT  0.020

