# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 17:24:12 2022
#   Inital geometry file: a 60 line input string
#   Ligand name: N-methyl-L-alloisoleucine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H](C)[C@H](NC)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
 WZJ  WZJ  N-methyl-L-alloisoleucine  L-peptide  24  10  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WZJ
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
 WZJ  N    N  NH1    0  -0.606  45.4460  -26.9486  -6.8076
 WZJ  CA   C  CH1    0  -0.167  46.0046  -25.7068  -7.3435
 WZJ  C    C  C      0   0.406  47.4987  -25.6391  -6.9148
 WZJ  O    O  O      0  -0.605  47.7754  -24.9797  -5.8909
 WZJ  CB   C  CH1    0  -0.223  45.2105  -24.4269  -7.0288
 WZJ  CN   C  CH3    0  -0.521  45.2843  -27.0076  -5.3684
 WZJ  CG2  C  CH3    0  -0.680  43.7228  -24.6103  -7.3205
 WZJ  CG1  C  CH2    0  -0.412  45.7766  -23.2505  -7.8304
 WZJ  CD1  C  CH3    0  -0.664  45.2327  -21.8873  -7.4196
 WZJ  O1   O  OC    -1  -0.608  48.3005  -26.2875  -7.6164
 WZJ  H1   H  HNH1   0   0.340  44.5507  -27.1243  -7.2441
 WZJ  H3   H  HCH1   0   0.190  45.9840  -25.8314  -8.4342
 WZJ  H4   H  HCH1   0   0.196  45.3265  -24.1915  -5.9659
 WZJ  H5   H  HCH3   0   0.219  44.7702  -27.9339  -5.1097
 WZJ  H6   H  HCH3   0   0.219  46.2539  -27.0287  -4.8709
 WZJ  H7   H  HCH3   0   0.189  44.7108  -26.1813  -4.9276
 WZJ  H8   H  HCH3   0   0.223  43.2679  -25.3761  -6.6902
 WZJ  H9   H  HCH3   0   0.229  43.1619  -23.6919  -7.1449
 WZJ  H10  H  HCH3   0   0.207  43.5594  -24.8985  -8.3630
 WZJ  H11  H  HCH2   0   0.197  45.5808  -23.4175  -8.8959
 WZJ  H12  H  HCH2   0   0.221  46.8632  -23.2284  -7.7222
 WZJ  H13  H  HCH3   0   0.223  45.7197  -21.0866  -7.9782
 WZJ  H14  H  HCH3   0   0.216  44.1604  -21.7959  -7.5955
 WZJ  H15  H  HCH3   0   0.212  45.4087  -21.7015  -6.3582

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
 WZJ  CD1  CG1  single  1.524  0.020  1.524
 WZJ  CG1  CB   single  1.532  0.020  1.532
 WZJ  CA   C    single  1.525  0.021  1.525
 WZJ  CA   CB   single  1.521  0.033  1.521
 WZJ  CA   N    single  1.458  0.019  1.458
 WZJ  C    O    deloc   1.231  0.020  1.231
 WZJ  CG2  CB   single  1.527  0.020  1.527
 WZJ  N    CN   single  1.449  0.020  1.449
 WZJ  C    O1   deloc   1.247  0.020  1.247
 WZJ  N    H1   single  0.890  0.020  1.040
 WZJ  CA   H3   single  0.970  0.020  1.090
 WZJ  CB   H4   single  0.970  0.020  1.090
 WZJ  CN   H5   single  0.970  0.020  1.090
 WZJ  CN   H6   single  0.970  0.020  1.090
 WZJ  CN   H7   single  0.970  0.020  1.090
 WZJ  CG2  H8   single  0.970  0.020  1.090
 WZJ  CG2  H9   single  0.970  0.020  1.090
 WZJ  CG2  H10  single  0.970  0.020  1.090
 WZJ  CG1  H11  single  0.970  0.020  1.090
 WZJ  CG1  H12  single  0.970  0.020  1.090
 WZJ  CD1  H13  single  0.970  0.020  1.090
 WZJ  CD1  H14  single  0.970  0.020  1.090
 WZJ  CD1  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
 WZJ  H1   N    CN   108.83  3.000
 WZJ  H1   N    CA   109.10  3.000
 WZJ  CN   N    CA   116.16  3.000
 WZJ  H3   CA   CB   106.73  3.000
 WZJ  H3   CA   C    107.26  3.000
 WZJ  CB   CA   C    110.50  1.500
 WZJ  H3   CA   N    105.09  3.000
 WZJ  CB   CA   N    110.40  1.500
 WZJ  C    CA   N    111.00  2.800
 WZJ  O1   C    O    126.39  3.000
 WZJ  O1   C    CA   116.08  3.000
 WZJ  O    C    CA   120.80  1.700
 WZJ  H4   CB   CG1  107.68  3.000
 WZJ  H4   CB   CG2  108.33  3.000
 WZJ  CG1  CB   CG2  110.63  3.000
 WZJ  H4   CB   CA   108.83  3.000
 WZJ  CG2  CB   CA   111.34  3.000
 WZJ  CG1  CB   CA   109.94  3.000
 WZJ  H7   CN   H6   107.21  3.000
 WZJ  H7   CN   H5   107.32  3.000
 WZJ  H6   CN   H5   107.13  3.000
 WZJ  H7   CN   N    115.23  3.000
 WZJ  H6   CN   N    110.78  3.000
 WZJ  H5   CN   N    108.83  3.000
 WZJ  H10  CG2  H9   107.36  3.000
 WZJ  H10  CG2  H8   107.65  3.000
 WZJ  H9   CG2  H8   106.48  3.000
 WZJ  H10  CG2  CB   111.05  3.000
 WZJ  H9   CG2  CB   111.67  3.000
 WZJ  H8   CG2  CB   112.34  3.000
 WZJ  H12  CG1  H11  106.09  3.000
 WZJ  H12  CG1  CD1  108.07  3.000
 WZJ  H11  CG1  CD1  109.54  3.000
 WZJ  H12  CG1  CB   109.35  3.000
 WZJ  H11  CG1  CB   109.00  3.000
 WZJ  CD1  CG1  CB   114.45  3.000
 WZJ  H15  CD1  H14  107.52  3.000
 WZJ  H15  CD1  H13  107.51  3.000
 WZJ  H14  CD1  H13  107.15  3.000
 WZJ  H15  CD1  CG1  110.90  3.000
 WZJ  H14  CD1  CG1  112.48  3.000
 WZJ  H13  CD1  CG1  111.05  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
 WZJ  Var_01  H5   CN   N    CA  174.32  30.0  3
 WZJ  Var_02  H13  CD1  CG1  CB  176.24  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
 WZJ  chir_01  CA  C    CB  N    positiv
 WZJ  chir_02  CB  CG1  CA  CG2  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
 WZJ  plan-1  CA  0.020
 WZJ  plan-1  C   0.020
 WZJ  plan-1  O   0.020
 WZJ  plan-1  O1  0.020

