# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 15:03:53 2022
#   Inital geometry file: a 76 line input string
#   Ligand name: (2S)-2-amino-4-{[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy}-4-oxobutanoic acid (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](OC(=O)C[C@H](N)C(O)=O)[C@H](N)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
 AEI  AEI  '(2S)-2-amino-4-{[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy}-4-oxobutanoic acid (non-preferred name)'  L-peptide  28  16  .  2012-08-28  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_AEI
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
 AEI  N     N  NH2    0  -0.832  29.4059  69.8467  23.8566
 AEI  CA    C  CH1    0  -0.172  28.1956  70.3441  24.4980
 AEI  C     C  C      0   0.386  28.5395  71.4668  25.5136
 AEI  O     O  O      0  -0.605  27.9308  72.5450  25.3690
 AEI  OXT   O  OC    -1  -0.603  29.3781  71.1878  26.3923
 AEI  CB    C  CH1    0   0.029  27.5165  69.1916  25.2304
 AEI  CG2   C  CH3    0  -0.686  26.3323  69.6070  26.0838
 AEI  OG1   O  O2     0  -0.473  27.0379  68.2868  24.2136
 AEI  CD    C  C      0   0.598  27.1725  66.9728  24.3552
 AEI  OE1   O  O      0  -0.472  27.6563  66.4457  25.3288
 AEI  CE2   C  CH2    0  -0.558  26.5205  66.2251  23.2242
 AEI  CZ    C  CH1    0  -0.229  26.8647  66.7028  21.8146
 AEI  NH1   N  NH2    0  -0.786  26.0043  66.0136  20.8618
 AEI  CH2   C  C      0   0.420  28.3857  66.5873  21.5449
 AEI  OT1   O  O      0  -0.593  29.1321  66.8399  22.5188
 AEI  OT2   O  OC    -1  -0.590  28.7430  66.2879  20.3929
 AEI  H     H  HNH2   0   0.345  29.1865  69.0718  23.2401
 AEI  H2    H  HNH2   0   0.333  29.7979  70.5706  23.2677
 AEI  HA    H  HCH1   0   0.174  27.4672  70.7555  23.7819
 AEI  HB    H  HCH1   0   0.224  28.2633  68.6889  25.8478
 AEI  HG21  H  HCH3   0   0.237  25.8332  68.7325  26.5022
 AEI  HG22  H  HCH3   0   0.236  26.6589  70.2223  26.9210
 AEI  HG23  H  HCH3   0   0.225  25.6004  70.1751  25.5079
 AEI  HE22  H  HCH2   0   0.243  26.7691  65.1671  23.3335
 AEI  HE23  H  HCH2   0   0.260  25.4377  66.3090  23.3681
 AEI  HZ    H  HCH1   0   0.230  26.6152  67.7686  21.7467
 AEI  HH11  H  HNH2   0   0.335  26.2904  66.2920  19.9309
 AEI  HH12  H  HNH2   0   0.326  26.2128  65.0211  20.8988

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
 AEI  N    CA    single  1.458  0.019  1.458
 AEI  N    H     single  0.860  0.020  0.860
 AEI  N    H2    single  0.890  0.020  1.040
 AEI  CA   C     single  1.525  0.021  1.525
 AEI  CA   CB    single  1.530  0.020  1.530
 AEI  CA   HA    single  0.970  0.020  0.970
 AEI  C    O     deloc   1.231  0.020  1.231
 AEI  C    OXT   deloc   1.246  0.020  1.246
 AEI  CB   CG2   single  1.518  0.020  1.518
 AEI  CB   OG1   single  1.443  0.020  1.443
 AEI  CB   HB    single  0.970  0.020  1.090
 AEI  CG2  HG21  single  0.970  0.020  1.090
 AEI  CG2  HG22  single  0.970  0.020  1.090
 AEI  CG2  HG23  single  0.970  0.020  1.090
 AEI  OG1  CD    single  1.328  0.020  1.328
 AEI  CD   OE1   double  1.208  0.020  1.208
 AEI  CD   CE2   single  1.504  0.020  1.504
 AEI  CE2  CZ    single  1.528  0.020  1.528
 AEI  CE2  HE22  single  0.970  0.020  1.090
 AEI  CE2  HE23  single  0.970  0.020  1.090
 AEI  CZ   NH1   single  1.457  0.020  1.457
 AEI  CZ   CH2   single  1.549  0.020  1.549
 AEI  CZ   HZ    single  0.970  0.020  1.090
 AEI  NH1  HH11  single  0.890  0.020  1.040
 AEI  NH1  HH12  single  0.890  0.020  1.040
 AEI  CH2  OT1   deloc   1.253  0.020  1.253
 AEI  CH2  OT2   deloc   1.243  0.020  1.243

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
 AEI  H2    N    H     106.05  3.000
 AEI  H2    N    CA    109.49  3.000
 AEI  H     N    CA    114.00  3.000
 AEI  HA    CA   CB    109.00  3.000
 AEI  HA    CA   C     109.00  3.000
 AEI  CB    CA   C     110.10  1.900
 AEI  HA    CA   N     110.00  3.000
 AEI  CB    CA   N     110.50  1.700
 AEI  C     CA   N     111.00  2.800
 AEI  OXT   C    O     127.16  3.000
 AEI  OXT   C    CA    116.64  3.000
 AEI  O     C    CA    120.80  1.700
 AEI  HB    CB   OG1   109.68  3.000
 AEI  HB    CB   CG2   109.99  3.000
 AEI  OG1   CB   CG2   108.00  3.000
 AEI  HB    CB   CA    108.36  3.000
 AEI  OG1   CB   CA    106.45  3.000
 AEI  CG2   CB   CA    114.25  3.000
 AEI  HG23  CG2  HG22  108.23  3.000
 AEI  HG23  CG2  HG21  108.24  3.000
 AEI  HG22  CG2  HG21  107.18  3.000
 AEI  HG23  CG2  CB    111.67  3.000
 AEI  HG22  CG2  CB    110.66  3.000
 AEI  HG21  CG2  CB    110.70  3.000
 AEI  CD    OG1  CB    120.77  3.000
 AEI  CE2   CD   OE1   124.22  3.000
 AEI  CE2   CD   OG1   111.57  3.000
 AEI  OE1   CD   OG1   123.92  3.000
 AEI  HE23  CE2  HE22  106.61  3.000
 AEI  HE23  CE2  CZ    108.66  3.000
 AEI  HE22  CE2  CZ    110.12  3.000
 AEI  HE23  CE2  CD    106.95  3.000
 AEI  HE22  CE2  CD    107.91  3.000
 AEI  CZ    CE2  CD    116.14  3.000
 AEI  HZ    CZ   CH2   106.56  3.000
 AEI  HZ    CZ   NH1   106.55  3.000
 AEI  CH2   CZ   NH1   115.51  3.000
 AEI  HZ    CZ   CE2   108.05  3.000
 AEI  CH2   CZ   CE2   111.01  3.000
 AEI  NH1   CZ   CE2   108.81  3.000
 AEI  HH12  NH1  HH11  104.15  3.000
 AEI  HH12  NH1  CZ    108.51  3.000
 AEI  HH11  NH1  CZ    107.71  3.000
 AEI  OT2   CH2  OT1   126.72  3.000
 AEI  OT2   CH2  CZ    117.49  3.000
 AEI  OT1   CH2  CZ    115.76  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
 AEI  Var_01  OE1  CD   OG1  CB    2.04  30.0  3
 AEI  Var_02  CZ   CE2  CD   OG1  49.08  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
 AEI  chir_01  CA  N    C    CB   positiv
 AEI  chir_02  CB  OG1  CA   CG2  negativ
 AEI  chir_03  CZ  NH1  CE2  CH2  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
 AEI  plan-1  CA   0.020
 AEI  plan-1  C    0.020
 AEI  plan-1  O    0.020
 AEI  plan-1  OXT  0.020
 AEI  plan-2  CZ   0.020
 AEI  plan-2  CH2  0.020
 AEI  plan-2  OT1  0.020
 AEI  plan-2  OT2  0.020
 AEI  plan-3  OG1  0.020
 AEI  plan-3  CD   0.020
 AEI  plan-3  OE1  0.020
 AEI  plan-3  CE2  0.020

