# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 19:44:15 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: (1S)-1-carboxy-4-oxobutan-1-aminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [NH3+][C@@H](CCC=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
 ILG  ILG  (1S)-1-carboxy-4-oxobutan-1-aminium  L-peptide  18  9  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ILG
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
 ILG  N    N  NT3    1  -0.782   0.9041  -1.7835  -0.2943
 ILG  CA   C  CH1    0  -0.273   0.7373  -0.3124  -0.4609
 ILG  C    C  C      0   0.469   2.0692   0.3609  -0.0195
 ILG  O    O  O      0  -0.594   3.0769  -0.3642  -0.1128
 ILG  CB   C  CH2    0  -0.458  -0.5004   0.1868   0.2560
 ILG  CG   C  CH2    0  -0.565  -1.7999  -0.4261  -0.2702
 ILG  CD   C  C1     0   0.197  -2.9905   0.1872   0.4007
 ILG  OE1  O  O      0  -0.376  -3.9626   0.6159  -0.1689
 ILG  OXT  O  OC    -1  -0.569   1.9947   1.5429   0.3333
 ILG  H    H  HNT3   0   0.460   0.8489  -2.0677   0.6842
 ILG  H2   H  HNT3   0   0.459   1.8448  -2.0310  -0.6129
 ILG  H3   H  HNT3   0   0.467   0.2244  -2.3348  -0.8148
 ILG  HA   H  HCH1   0   0.309   0.6277  -0.1591  -1.5384
 ILG  HB2  H  HCH2   0   0.256  -0.4065   0.0115   1.3318
 ILG  HB3  H  HCH2   0   0.275  -0.5253   1.2678   0.1212
 ILG  HG2  H  HCH2   0   0.265  -1.8837  -0.3176  -1.3533
 ILG  HG3  H  HCH2   0   0.271  -1.8405  -1.4979  -0.0399
 ILG  HD   H  H      0   0.188  -2.9228   0.2211   1.5036

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
 ILG  N   CA   single  1.458  0.019  1.458
 ILG  N   H    single  0.860  0.020  0.860
 ILG  N   H2   single  0.890  0.020  1.040
 ILG  N   H3   single  0.890  0.020  1.040
 ILG  CA  C    single  1.525  0.021  1.525
 ILG  CA  CB   single  1.530  0.020  1.530
 ILG  CA  HA   single  0.970  0.020  0.970
 ILG  C   O    deloc   1.231  0.020  1.231
 ILG  C   OXT  deloc   1.236  0.020  1.236
 ILG  CB  CG   single  1.530  0.020  1.530
 ILG  CB  HB2  single  0.970  0.020  1.090
 ILG  CB  HB3  single  0.970  0.020  1.090
 ILG  CG  CD   single  1.498  0.020  1.498
 ILG  CG  HG2  single  0.970  0.020  1.090
 ILG  CG  HG3  single  0.970  0.020  1.090
 ILG  CD  OE1  double  1.205  0.020  1.205
 ILG  CD  HD   single  0.930  0.020  1.080

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
 ILG  H3   N   H2   108.87  3.000
 ILG  H3   N   H    107.65  3.000
 ILG  H2   N   H    106.32  3.000
 ILG  H3   N   CA   113.74  3.000
 ILG  H2   N   CA   107.87  3.000
 ILG  H    N   CA   114.00  3.000
 ILG  HA   CA  CB   109.00  3.000
 ILG  HA   CA  C    109.00  3.000
 ILG  CB   CA  C    110.10  1.900
 ILG  HA   CA  N    110.00  3.000
 ILG  CB   CA  N    110.50  1.700
 ILG  C    CA  N    111.00  2.800
 ILG  OXT  C   O    128.85  3.000
 ILG  OXT  C   CA   116.31  3.000
 ILG  O    C   CA   120.80  1.700
 ILG  HB3  CB  HB2  106.41  3.000
 ILG  HB3  CB  CG   109.60  3.000
 ILG  HB2  CB  CG   110.29  3.000
 ILG  HB3  CB  CA   106.68  3.000
 ILG  HB2  CB  CA   110.03  3.000
 ILG  CG   CB  CA   113.52  3.000
 ILG  HG3  CG  HG2  107.61  3.000
 ILG  HG3  CG  CD   106.06  3.000
 ILG  HG2  CG  CD   110.04  3.000
 ILG  HG3  CG  CB   110.52  3.000
 ILG  HG2  CG  CB   111.50  3.000
 ILG  CD   CG  CB   110.92  3.000
 ILG  HD   CD  OE1  120.66  3.000
 ILG  HD   CD  CG   114.24  3.000
 ILG  OE1  CD  CG   125.10  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
 ILG  Var_01  CD   CG  CB  CA  -175.43  30.0  3
 ILG  Var_02  OE1  CD  CG  CB   130.83  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
 ILG  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
 ILG  plan-1  CA   0.020
 ILG  plan-1  C    0.020
 ILG  plan-1  O    0.020
 ILG  plan-1  OXT  0.020
 ILG  plan-2  CG   0.020
 ILG  plan-2  CD   0.020
 ILG  plan-2  OE1  0.020
 ILG  plan-2  HD   0.020

