# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 09:37:10 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: {[(2S)-2,3-diamino-3-oxopropyl]sulfanyl}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H](CSCC(O)=O)C(N)=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
 AEA  AEA  '{[(2S)-2,3-diamino-3-oxopropyl]sulfanyl}acetic acid'  L-peptide  21  11  .  2022-03-11  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AEA
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
 AEA  N1    N  NH2   0  -0.778  -2.0354   1.6784  -0.1465
 AEA  C1    C  CH1   0  -0.228  -1.9518   0.3259   0.3607
 AEA  C3    C  CH2   0  -0.547  -0.7208  -0.4736  -0.0948
 AEA  C2    C  C     0   0.528  -3.1889  -0.4406  -0.1005
 AEA  N2    N  NH2   0  -0.795  -3.7726  -1.2006   0.8318
 AEA  S1    S  S2    0  -0.006   0.7746   0.2781   0.6098
 AEA  C4    C  CH2   0  -0.670   2.0029  -0.5830  -0.3949
 AEA  O1    O  O     0  -0.431   3.5993   0.7515   0.7982
 AEA  C5    C  C     0   0.562   3.3778  -0.1002  -0.0229
 AEA  O3    O  O     0  -0.489  -3.5736  -0.3720  -1.2588
 AEA  O2    O  OH1   0  -0.586   4.3149  -0.7294  -0.7149
 AEA  HN11  H  HNH2  0   0.353  -1.2087   2.1967   0.1229
 AEA  HN12  H  HNH2  0   0.345  -2.0422   1.6598  -1.1594
 AEA  H11   H  HCH1  0   0.265  -1.9466   0.3723   1.4542
 AEA  H31   H  HCH2  0   0.276  -0.7908  -1.5148   0.2266
 AEA  H32   H  HCH2  0   0.273  -0.6538  -0.4566  -1.1852
 AEA  HN21  H  HNH2  0   0.411  -3.4589  -1.2082   1.7867
 AEA  HN22  H  HNH2  0   0.403  -4.5766  -1.7636   0.6044
 AEA  H41   H  HCH2  0   0.313   1.9412  -1.6631  -0.2428
 AEA  H42   H  HCH2  0   0.314   1.8294  -0.3968  -1.4580
 AEA  HO21  H  HOH1  0   0.487   5.1927  -0.4037  -0.4636

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
 AEA  N1  C1    single  1.447  0.020  1.447
 AEA  N1  HN11  single  0.890  0.020  1.040
 AEA  N1  HN12  single  0.890  0.020  1.040
 AEA  C1  C3    single  1.537  0.020  1.537
 AEA  C1  C2    single  1.527  0.020  1.527
 AEA  C1  H11   single  0.970  0.020  1.090
 AEA  C3  S1    single  1.816  0.020  1.816
 AEA  C3  H31   single  0.970  0.020  1.090
 AEA  C3  H32   single  0.970  0.020  1.090
 AEA  C2  N2    single  1.337  0.020  1.337
 AEA  C2  O3    double  1.222  0.020  1.222
 AEA  N2  HN21  single  0.860  0.020  1.020
 AEA  N2  HN22  single  0.860  0.020  1.020
 AEA  S1  C4    single  1.805  0.020  1.805
 AEA  C4  C5    single  1.504  0.020  1.504
 AEA  C4  H41   single  0.970  0.020  1.090
 AEA  C4  H42   single  0.970  0.020  1.090
 AEA  O1  C5    double  1.204  0.020  1.204
 AEA  C5  O2    single  1.324  0.020  1.324
 AEA  O2  HO21  single  0.850  0.020  0.980

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
 AEA  HN12  N1  HN11  106.32  3.000
 AEA  HN12  N1  C1    109.50  3.000
 AEA  HN11  N1  C1    109.76  3.000
 AEA  H11   C1  C2    109.09  3.000
 AEA  H11   C1  C3    108.32  3.000
 AEA  C2    C1  C3    107.36  3.000
 AEA  H11   C1  N1    108.12  3.000
 AEA  C2    C1  N1    108.45  3.000
 AEA  C3    C1  N1    115.38  3.000
 AEA  H32   C3  H31   108.21  3.000
 AEA  H32   C3  S1    109.29  3.000
 AEA  H31   C3  S1    109.47  3.000
 AEA  H32   C3  C1    109.68  3.000
 AEA  H31   C3  C1    110.94  3.000
 AEA  S1    C3  C1    109.22  3.000
 AEA  O3    C2  N2    123.73  3.000
 AEA  O3    C2  C1    120.87  3.000
 AEA  N2    C2  C1    115.37  3.000
 AEA  HN22  N2  HN21  117.34  3.000
 AEA  HN22  N2  C2    120.57  3.000
 AEA  HN21  N2  C2    122.04  3.000
 AEA  C4    S1  C3     98.45  3.000
 AEA  H42   C4  H41   107.15  3.000
 AEA  H42   C4  C5    109.33  3.000
 AEA  H41   C4  C5    109.55  3.000
 AEA  H42   C4  S1    110.61  3.000
 AEA  H41   C4  S1    110.83  3.000
 AEA  C5    C4  S1    109.34  3.000
 AEA  O2    C5  O1    124.23  3.000
 AEA  O2    C5  C4    111.42  3.000
 AEA  O1    C5  C4    124.35  3.000
 AEA  HO21  O2  C5    110.23  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
 AEA  CONST_01  HN21  N2  C2  C1    0.00   0.0  0
 AEA  CONST_02  HN22  N2  C2  C1  180.00   0.0  0
 AEA  CONST_03  HO21  O2  C5  C4  180.00   0.0  0
 AEA  Var_01    C5    C4  S1  C3  178.55  30.0  3
 AEA  Var_02    O1    C5  C4  S1   -1.58  30.0  3
 AEA  Var_03    H31   C3  S1  C4   71.48  30.0  1

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
 AEA  chir_01  C1  N1  C3  C2  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
 AEA  plan-1  C1    0.020
 AEA  plan-1  C2    0.020
 AEA  plan-1  N2    0.020
 AEA  plan-1  O3    0.020
 AEA  plan-1  HN21  0.020
 AEA  plan-1  HN22  0.020
 AEA  plan-2  C4    0.020
 AEA  plan-2  O1    0.020
 AEA  plan-2  C5    0.020
 AEA  plan-2  O2    0.020
 AEA  plan-2  HO21  0.020

