# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 19:15:11 2022
#   Inital geometry file: a 60 line input string
#   Ligand name: N-methyl-L-leucine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H](CC(C)C)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
 MLE  MLE  'N-methyl-L-leucine       '  L-peptide  24  10  .  2016-04-26  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MLE
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
 MLE  N     N  NH1    0  -0.584  51.8564  48.4687  17.3288
 MLE  CN    C  CH3    0  -0.526  51.0098  48.8017  16.1987
 MLE  CA    C  CH1    0  -0.237  52.9267  47.5278  17.0260
 MLE  CB    C  CH2    0  -0.416  52.3800  46.2041  16.4937
 MLE  CG    C  CH1    0  -0.216  51.3122  45.5357  17.3627
 MLE  CD1   C  CH3    0  -0.649  50.8016  44.2690  16.6822
 MLE  CD2   C  CH3    0  -0.657  51.8288  45.2166  18.7618
 MLE  C     C  C      0   0.405  54.0689  48.1062  16.1387
 MLE  O     O  O      0  -0.606  54.1330  49.3490  16.0399
 MLE  OXT   O  OC    -1  -0.607  54.8703  47.2826  15.6510
 MLE  H     H  HNH1   0   0.330  52.2978  49.3235  17.6405
 MLE  HN1   H  HCH3   0   0.219  50.3716  49.6444  16.4686
 MLE  HN2   H  HCH3   0   0.189  51.5496  49.0780  15.2845
 MLE  HN3   H  HCH3   0   0.212  50.3453  47.9715  15.9513
 MLE  HA    H  HCH1   0   0.220  53.4135  47.3089  17.9875
 MLE  HB2   H  HCH2   0   0.208  51.9762  46.3465  15.4847
 MLE  HB3   H  HCH2   0   0.212  53.2164  45.5111  16.3784
 MLE  HG    H  HCH1   0   0.209  50.4663  46.2225  17.4682
 MLE  HD11  H  HCH3   0   0.218  50.0093  43.7958  17.2652
 MLE  HD12  H  HCH3   0   0.218  50.3991  44.4833  15.6901
 MLE  HD13  H  HCH3   0   0.207  51.6042  43.5367  16.5605
 MLE  HD21  H  HCH3   0   0.219  51.0737  44.6893  19.3479
 MLE  HD22  H  HCH3   0   0.206  52.7158  44.5788  18.7162
 MLE  HD23  H  HCH3   0   0.224  52.0958  46.1190  19.3127

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
 MLE  N    CN    single  1.451  0.020  1.451
 MLE  N    CA    single  1.458  0.019  1.458
 MLE  N    H     single  0.860  0.020  0.860
 MLE  CN   HN1   single  0.970  0.020  1.090
 MLE  CN   HN2   single  0.970  0.020  1.090
 MLE  CN   HN3   single  0.970  0.020  1.090
 MLE  CA   CB    single  1.530  0.020  1.530
 MLE  CA   C     single  1.525  0.021  1.525
 MLE  CA   HA    single  0.970  0.020  0.970
 MLE  CB   CG    single  1.530  0.020  1.530
 MLE  CB   HB2   single  0.970  0.020  1.090
 MLE  CB   HB3   single  0.970  0.020  1.090
 MLE  CG   CD1   single  1.526  0.020  1.526
 MLE  CG   CD2   single  1.525  0.020  1.525
 MLE  CG   HG    single  0.970  0.020  1.090
 MLE  CD1  HD11  single  0.970  0.020  1.090
 MLE  CD1  HD12  single  0.970  0.020  1.090
 MLE  CD1  HD13  single  0.970  0.020  1.090
 MLE  CD2  HD21  single  0.970  0.020  1.090
 MLE  CD2  HD22  single  0.970  0.020  1.090
 MLE  CD2  HD23  single  0.970  0.020  1.090
 MLE  C    O     deloc   1.231  0.020  1.231
 MLE  C    OXT   deloc   1.248  0.020  1.248

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
 MLE  H     N    CA    114.00  3.000
 MLE  H     N    CN    107.50  3.000
 MLE  CA    N    CN    114.52  3.000
 MLE  HN3   CN   HN2   107.59  3.000
 MLE  HN3   CN   HN1   106.70  3.000
 MLE  HN2   CN   HN1   107.42  3.000
 MLE  HN3   CN   N     110.92  3.000
 MLE  HN2   CN   N     114.82  3.000
 MLE  HN1   CN   N     109.02  3.000
 MLE  HA    CA   C     109.00  3.000
 MLE  HA    CA   CB    109.00  3.000
 MLE  C     CA   CB    110.10  1.900
 MLE  HA    CA   N     110.00  3.000
 MLE  C     CA   N     111.00  2.800
 MLE  CB    CA   N     110.50  1.700
 MLE  HB3   CB   HB2   105.51  3.000
 MLE  HB3   CB   CG    108.48  3.000
 MLE  HB2   CB   CG    108.80  3.000
 MLE  HB3   CB   CA    108.21  3.000
 MLE  HB2   CB   CA    109.88  3.000
 MLE  CG    CB   CA    115.48  3.000
 MLE  HG    CG   CD2   107.73  3.000
 MLE  HG    CG   CD1   107.77  3.000
 MLE  CD2   CG   CD1   110.41  3.000
 MLE  HG    CG   CB    108.66  3.000
 MLE  CD2   CG   CB    112.08  3.000
 MLE  CD1   CG   CB    110.05  3.000
 MLE  HD13  CD1  HD12  107.52  3.000
 MLE  HD13  CD1  HD11  107.58  3.000
 MLE  HD12  CD1  HD11  107.63  3.000
 MLE  HD13  CD1  CG    111.10  3.000
 MLE  HD12  CD1  CG    111.44  3.000
 MLE  HD11  CD1  CG    111.38  3.000
 MLE  HD23  CD2  HD22  107.77  3.000
 MLE  HD23  CD2  HD21  107.33  3.000
 MLE  HD22  CD2  HD21  107.57  3.000
 MLE  HD23  CD2  CG    111.91  3.000
 MLE  HD22  CD2  CG    111.01  3.000
 MLE  HD21  CD2  CG    111.06  3.000
 MLE  OXT   C    O     126.37  3.000
 MLE  OXT   C    CA    116.63  3.000
 MLE  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
 MLE  Var_01  CD1   CG   CB  CA   176.96  30.0  3
 MLE  Var_02  HN1   CN   N   CA  -169.14  30.0  3
 MLE  Var_03  HD11  CD1  CG  CB  -177.71  30.0  3
 MLE  Var_04  HD21  CD2  CG  CB  -176.73  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
 MLE  chir_01  CA  N  CB  C  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
 MLE  plan-1  CA   0.020
 MLE  plan-1  C    0.020
 MLE  plan-1  O    0.020
 MLE  plan-1  OXT  0.020

