# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 16:11:32 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: N-ethyl-L-leucinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNC(=O)[C@@H](N)CC(C)C
#
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
 LNE  LNE  'N-ethyl-L-leucinamide    '  L-peptide  29  11  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LNE
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
 LNE  N9    N  NH2   0  -0.786  -0.8132   2.0250   0.7527
 LNE  C10   C  CH1   0  -0.245  -0.3596   0.6836   0.4344
 LNE  C11   C  C     0   0.568   1.0457   0.7688  -0.1454
 LNE  N12   N  NH1   0  -0.631   1.8726  -0.2242   0.2069
 LNE  C13   C  CH2   0  -0.258   3.2247  -0.3536  -0.3000
 LNE  C14   C  CH3   0  -0.702   3.8352  -1.6652   0.1563
 LNE  C15   C  CH2   0  -0.408  -1.2413  -0.0912  -0.5599
 LNE  C16   C  CH1   0  -0.243  -2.6737  -0.3463  -0.0874
 LNE  C17   C  CH3   0  -0.648  -3.4825  -0.9866  -1.2120
 LNE  C18   C  CH3   0  -0.660  -2.7193  -1.2203   1.1620
 LNE  O25   O  O     0  -0.505   1.3718   1.6613  -0.9175
 LNE  HN9   H  HNH2  0   0.341  -0.9289   2.5518  -0.1045
 LNE  H10   H  HCH1  0   0.248  -0.3139   0.1224   1.3725
 LNE  HN12  H  HNH1  0   0.399   1.5539  -0.9051   0.8773
 LNE  H13   H  HCH2  0   0.235   3.2127  -0.3069  -1.3909
 LNE  H13A  H  HCH2  0   0.232   3.8365   0.4838   0.0462
 LNE  H14   H  HCH3  0   0.246   4.8581  -1.7490  -0.2075
 LNE  H14A  H  HCH3  0   0.234   3.8633  -1.7337   1.2449
 LNE  H14B  H  HCH3  0   0.235   3.2724  -2.5178  -0.2249
 LNE  H15   H  HCH2  0   0.229  -1.2674   0.4672  -1.5024
 LNE  H15A  H  HCH2  0   0.220  -0.7708  -1.0554  -0.7850
 LNE  H16   H  HCH1  0   0.211  -3.1397   0.6177   0.1475
 LNE  H17   H  HCH3  0   0.214  -3.0499  -1.9472  -1.5018
 LNE  H17A  H  HCH3  0   0.226  -4.5135  -1.1674  -0.9031
 LNE  H17B  H  HCH3  0   0.225  -3.5084  -0.3515  -2.0991
 LNE  H18   H  HCH3  0   0.230  -3.7495  -1.4050   1.4700
 LNE  H18A  H  HCH3  0   0.215  -2.2517  -2.1900   0.9727
 LNE  H18B  H  HCH3  0   0.229  -2.2076  -0.7668   2.0120
 LNE  H2    H  HNH2  0   0.352  -1.7303   1.9784   1.1779

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
 LNE  N9   C10   single  1.451  0.020  1.451
 LNE  N9   HN9   single  0.890  0.020  1.040
 LNE  C11  C10   single  1.523  0.020  1.523
 LNE  C10  C15   single  1.538  0.020  1.538
 LNE  C10  H10   single  0.970  0.020  1.090
 LNE  N12  C11   single  1.339  0.020  1.339
 LNE  O25  C11   double  1.224  0.020  1.224
 LNE  C13  N12   single  1.450  0.020  1.450
 LNE  N12  HN12  single  0.860  0.020  1.020
 LNE  C13  C14   single  1.517  0.020  1.517
 LNE  C13  H13   single  0.970  0.020  1.090
 LNE  C13  H13A  single  0.970  0.020  1.090
 LNE  C14  H14   single  0.970  0.020  1.090
 LNE  C14  H14A  single  0.970  0.020  1.090
 LNE  C14  H14B  single  0.970  0.020  1.090
 LNE  C15  C16   single  1.530  0.020  1.530
 LNE  C15  H15   single  0.970  0.020  1.090
 LNE  C15  H15A  single  0.970  0.020  1.090
 LNE  C17  C16   single  1.526  0.020  1.526
 LNE  C16  C18   single  1.525  0.020  1.525
 LNE  C16  H16   single  0.970  0.020  1.090
 LNE  C17  H17   single  0.970  0.020  1.090
 LNE  C17  H17A  single  0.970  0.020  1.090
 LNE  C17  H17B  single  0.970  0.020  1.090
 LNE  C18  H18   single  0.970  0.020  1.090
 LNE  C18  H18A  single  0.970  0.020  1.090
 LNE  C18  H18B  single  0.970  0.020  1.090
 LNE  N9   H2    single  0.890  0.020  1.040

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
 LNE  H2    N9   HN9   106.02  3.000
 LNE  H2    N9   C10   109.44  3.000
 LNE  HN9   N9   C10   109.32  3.000
 LNE  H10   C10  C15   108.65  3.000
 LNE  H10   C10  C11   108.46  3.000
 LNE  C15   C10  C11   108.13  3.000
 LNE  H10   C10  N9    107.40  3.000
 LNE  C15   C10  N9    115.35  3.000
 LNE  C11   C10  N9    108.68  3.000
 LNE  O25   C11  N12   122.81  3.000
 LNE  O25   C11  C10   121.79  3.000
 LNE  N12   C11  C10   115.35  3.000
 LNE  HN12  N12  C13   117.87  3.000
 LNE  HN12  N12  C11   118.74  3.000
 LNE  C13   N12  C11   123.37  3.000
 LNE  H13A  C13  H13   106.85  3.000
 LNE  H13A  C13  C14   109.99  3.000
 LNE  H13   C13  C14   110.00  3.000
 LNE  H13A  C13  N12   110.04  3.000
 LNE  H13   C13  N12   109.59  3.000
 LNE  C14   C13  N12   110.32  3.000
 LNE  H14B  C14  H14A  108.24  3.000
 LNE  H14B  C14  H14   107.93  3.000
 LNE  H14A  C14  H14   107.71  3.000
 LNE  H14B  C14  C13   111.30  3.000
 LNE  H14A  C14  C13   111.39  3.000
 LNE  H14   C14  C13   110.13  3.000
 LNE  H15A  C15  H15   106.37  3.000
 LNE  H15A  C15  C16   108.58  3.000
 LNE  H15   C15  C16   109.17  3.000
 LNE  H15A  C15  C10   109.25  3.000
 LNE  H15   C15  C10   108.23  3.000
 LNE  C16   C15  C10   114.90  3.000
 LNE  H16   C16  C18   108.39  3.000
 LNE  H16   C16  C17   107.55  3.000
 LNE  C18   C16  C17   110.33  3.000
 LNE  H16   C16  C15   108.52  3.000
 LNE  C18   C16  C15   112.12  3.000
 LNE  C17   C16  C15   109.79  3.000
 LNE  H17B  C17  H17A  107.70  3.000
 LNE  H17B  C17  H17   107.79  3.000
 LNE  H17A  C17  H17   107.66  3.000
 LNE  H17B  C17  C16   111.56  3.000
 LNE  H17A  C17  C16   111.20  3.000
 LNE  H17   C17  C16   110.76  3.000
 LNE  H18B  C18  H18A  107.64  3.000
 LNE  H18B  C18  H18   107.06  3.000
 LNE  H18A  C18  H18   107.62  3.000
 LNE  H18B  C18  C16   112.71  3.000
 LNE  H18A  C18  C16   110.71  3.000
 LNE  H18   C18  C16   110.88  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
 LNE  CONST_01  C13   N12  C11  C10   180.00   0.0  0
 LNE  CONST_02  O25   C11  N12  C13     0.00   0.0  0
 LNE  CONST_03  HN12  N12  C11  C10     0.00   0.0  0
 LNE  Var_01    C17   C16  C15  C10   174.05  30.0  3
 LNE  Var_02    C14   C13  N12  C11  -173.13  30.0  1
 LNE  Var_03    H14   C14  C13  N12  -178.74  30.0  3
 LNE  Var_04    H17   C17  C16  C15    61.04  30.0  3
 LNE  Var_05    H18   C18  C16  C15  -178.91  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
 LNE  chir_01  C10  N9  C11  C15  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
 LNE  plan-1  C10   0.020
 LNE  plan-1  C11   0.020
 LNE  plan-1  N12   0.020
 LNE  plan-1  C13   0.020
 LNE  plan-1  O25   0.020
 LNE  plan-1  HN12  0.020

