# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 31 21:40:28 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: N-acetyl-L-leucine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(C)=O)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
 LAY  LAY  'N-acetyl-L-leucine       '  L-peptide  26  12  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_LAY
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
 LAY  CN    C  C      0   0.507   1.7870   1.2325   0.1788
 LAY  O     O  O      0  -0.517   2.2026   0.8581   1.2688
 LAY  CH3   C  CH3    0  -0.786   2.4843   2.3045  -0.6272
 LAY  N     N  NH1    0  -0.603   0.6609   0.7549  -0.3754
 LAY  CA    C  CH1    0  -0.198  -0.0159  -0.4160   0.1286
 LAY  C     C  C      0   0.415   0.7508  -1.7319  -0.1721
 LAY  ON    O  O      0  -0.595   1.7462  -1.6688  -0.9122
 LAY  CB    C  CH2    0  -0.439  -1.4332  -0.4810  -0.4388
 LAY  CG    C  CH1    0  -0.223  -2.3211   0.7297  -0.1435
 LAY  CD1   C  CH3    0  -0.651  -3.6772   0.5484  -0.8182
 LAY  CD2   C  CH3    0  -0.660  -2.4954   0.9615   1.3536
 LAY  OXT   O  OC    -1  -0.619   0.2707  -2.7517   0.3643
 LAY  HH31  H  HCH3   0   0.254   3.3809   2.6426  -0.1140
 LAY  HH32  H  HCH3   0   0.257   2.7669   1.9261  -1.6104
 LAY  HH33  H  HCH3   0   0.260   1.8283   3.1615  -0.7855
 LAY  H     H  HNH1   0   0.384   0.4705   1.0169  -1.3301
 LAY  HA    H  HCH1   0   0.234  -0.0841  -0.3221   1.2152
 LAY  HB1C  H  HCH2   0   0.220  -1.3797  -0.6266  -1.5251
 LAY  HB2C  H  HCH2   0   0.227  -1.9108  -1.3778  -0.0370
 LAY  HG    H  HCH1   0   0.212  -1.8514   1.6222  -0.5717
 LAY  HD11  H  HCH3   0   0.222  -3.5694   0.3959  -1.8938
 LAY  HD12  H  HCH3   0   0.211  -4.2035  -0.3197  -0.4128
 LAY  HD13  H  HCH3   0   0.224  -4.3162   1.4204  -0.6692
 LAY  HD21  H  HCH3   0   0.228  -1.5546   1.2121   1.8454
 LAY  HD22  H  HCH3   0   0.225  -3.1886   1.7831   1.5431
 LAY  HD23  H  HCH3   0   0.212  -2.8996   0.0709   1.8420

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
 LAY  CN   O     double  1.225  0.020  1.225
 LAY  CN   CH3   single  1.512  0.020  1.512
 LAY  CN   N     single  1.343  0.020  1.343
 LAY  N    CA    single  1.458  0.019  1.458
 LAY  CA   C     single  1.525  0.021  1.525
 LAY  CA   CB    single  1.530  0.020  1.530
 LAY  C    ON    deloc   1.242  0.020  1.242
 LAY  C    OXT   deloc   1.248  0.020  1.248
 LAY  CB   CG    single  1.530  0.020  1.530
 LAY  CG   CD1   single  1.526  0.020  1.526
 LAY  CG   CD2   single  1.525  0.020  1.525
 LAY  CH3  HH31  single  0.970  0.020  1.090
 LAY  CH3  HH32  single  0.970  0.020  1.090
 LAY  CH3  HH33  single  0.970  0.020  1.090
 LAY  N    H     single  0.860  0.020  0.860
 LAY  CA   HA    single  0.970  0.020  0.970
 LAY  CB   HB1C  single  0.970  0.020  1.090
 LAY  CB   HB2C  single  0.970  0.020  1.090
 LAY  CG   HG    single  0.970  0.020  1.090
 LAY  CD1  HD11  single  0.970  0.020  1.090
 LAY  CD1  HD12  single  0.970  0.020  1.090
 LAY  CD1  HD13  single  0.970  0.020  1.090
 LAY  CD2  HD21  single  0.970  0.020  1.090
 LAY  CD2  HD22  single  0.970  0.020  1.090
 LAY  CD2  HD23  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
 LAY  N     CN   CH3   114.77  3.000
 LAY  N     CN   O     122.89  3.000
 LAY  CH3   CN   O     122.31  3.000
 LAY  HH33  CH3  HH32  107.31  3.000
 LAY  HH33  CH3  HH31  108.67  3.000
 LAY  HH32  CH3  HH31  108.65  3.000
 LAY  HH33  CH3  CN    110.93  3.000
 LAY  HH32  CH3  CN    110.74  3.000
 LAY  HH31  CH3  CN    110.45  3.000
 LAY  H     N    CA    114.00  3.000
 LAY  H     N    CN    117.18  3.000
 LAY  CA    N    CN    122.52  3.000
 LAY  HA    CA   CB    109.00  3.000
 LAY  HA    CA   C     109.00  3.000
 LAY  CB    CA   C     110.10  1.900
 LAY  HA    CA   N     110.00  3.000
 LAY  CB    CA   N     110.50  1.700
 LAY  C     CA   N     111.00  2.800
 LAY  OXT   C    ON    127.29  3.000
 LAY  OXT   C    CA    114.79  3.000
 LAY  ON    C    CA    117.92  3.000
 LAY  HB2C  CB   HB1C  106.05  3.000
 LAY  HB2C  CB   CG    108.95  3.000
 LAY  HB1C  CB   CG    108.93  3.000
 LAY  HB2C  CB   CA    107.68  3.000
 LAY  HB1C  CB   CA    109.15  3.000
 LAY  CG    CB   CA    115.65  3.000
 LAY  HG    CG   CD2   107.99  3.000
 LAY  HG    CG   CD1   107.76  3.000
 LAY  CD2   CG   CD1   110.53  3.000
 LAY  HG    CG   CB    108.68  3.000
 LAY  CD2   CG   CB    112.09  3.000
 LAY  CD1   CG   CB    109.65  3.000
 LAY  HD13  CD1  HD12  107.57  3.000
 LAY  HD13  CD1  HD11  107.70  3.000
 LAY  HD12  CD1  HD11  107.58  3.000
 LAY  HD13  CD1  CG    111.42  3.000
 LAY  HD12  CD1  CG    111.00  3.000
 LAY  HD11  CD1  CG    111.39  3.000
 LAY  HD23  CD2  HD22  107.51  3.000
 LAY  HD23  CD2  HD21  107.74  3.000
 LAY  HD22  CD2  HD21  107.25  3.000
 LAY  HD23  CD2  CG    110.92  3.000
 LAY  HD22  CD2  CG    110.94  3.000
 LAY  HD21  CD2  CG    112.27  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
 LAY  CONST_01  CA    N    CN  O      0.00   0.0  0
 LAY  CONST_02  CA    N    CN  CH3  180.00   0.0  0
 LAY  CONST_03  H     N    CN  O    180.00   0.0  0
 LAY  Var_01    CD1   CG   CB  CA   177.65  30.0  3
 LAY  Var_02    HH31  CH3  CN  O      1.59  30.0  3
 LAY  Var_03    HD11  CD1  CG  CB   -56.76  30.0  3
 LAY  Var_04    HD21  CD2  CG  CB    64.13  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
 LAY  chir_01  CA  N  C  CB  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
 LAY  plan-1  CN   0.020
 LAY  plan-1  O    0.020
 LAY  plan-1  CH3  0.020
 LAY  plan-1  N    0.020
 LAY  plan-1  CA   0.020
 LAY  plan-1  H    0.020
 LAY  plan-2  CA   0.020
 LAY  plan-2  C    0.020
 LAY  plan-2  ON   0.020
 LAY  plan-2  OXT  0.020

