# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 10:48:26 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  20  11  .  2022-03-11  2022-07-24
;
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  -0.780  -1.9958   1.7036  -0.1908
 AEA  C1    C  CH1    0  -0.224  -1.9451   0.3526   0.3271
 AEA  C3    C  CH2    0  -0.544  -0.7347  -0.4776  -0.1301
 AEA  C2    C  C      0   0.525  -3.2059  -0.3860  -0.1114
 AEA  N2    N  NH2    0  -0.796  -3.7490  -1.1868   0.8130
 AEA  S1    S  S2     0  -0.042   0.7896   0.2449   0.5473
 AEA  C4    C  CH2    0  -0.678   2.0106  -0.6130  -0.4728
 AEA  O1    O  O      0  -0.595   3.5223   0.7320   0.7707
 AEA  C5    C  C      0   0.432   3.4317  -0.1463  -0.1049
 AEA  O3    O  O      0  -0.491  -3.6464  -0.2690  -1.2457
 AEA  O2    O  OC    -1  -0.613   4.3544  -0.6998  -0.7294
 AEA  HN11  H  HNH2   0   0.349  -1.1332   2.1808   0.0410
 AEA  HN12  H  HNH2   0   0.342  -2.0364   1.6714  -1.2026
 AEA  H11   H  HCH1   0   0.258  -1.9281   0.4080   1.4205
 AEA  H31   H  HCH2   0   0.260  -0.8315  -1.5154   0.1982
 AEA  H32   H  HCH2   0   0.259  -0.6844  -0.4760  -1.2222
 AEA  HN21  H  HNH2   0   0.410  -3.3869  -1.2418   1.7490
 AEA  HN22  H  HNH2   0   0.402  -4.5570  -1.7474   0.5953
 AEA  H41   H  HCH2   0   0.263   1.9229  -1.6932  -0.3314
 AEA  H42   H  HCH2   0   0.264   1.8151  -0.4143  -1.5302

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  1.448  0.020  1.448
 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  1.526  0.020  1.526
 AEA  C1  H11   single  0.970  0.020  1.090
 AEA  C3  S1    single  1.818  0.020  1.818
 AEA  C3  H31   single  0.970  0.020  1.090
 AEA  C3  H32   single  0.970  0.020  1.090
 AEA  C2  N2    single  1.338  0.020  1.338
 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  1.808  0.020  1.808
 AEA  C4  C5    single  1.540  0.020  1.540
 AEA  C4  H41   single  0.970  0.020  1.090
 AEA  C4  H42   single  0.970  0.020  1.090
 AEA  O1  C5    deloc   1.243  0.020  1.243
 AEA  C5  O2    deloc   1.244  0.020  1.244

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  106.12  3.000
 AEA  HN12  N1  C1    109.20  3.000
 AEA  HN11  N1  C1    109.15  3.000
 AEA  H11   C1  C2    108.93  3.000
 AEA  H11   C1  C3    108.18  3.000
 AEA  C2    C1  C3    107.68  3.000
 AEA  H11   C1  N1    108.09  3.000
 AEA  C2    C1  N1    108.67  3.000
 AEA  C3    C1  N1    115.16  3.000
 AEA  H32   C3  H31   107.79  3.000
 AEA  H32   C3  S1    109.45  3.000
 AEA  H31   C3  S1    109.87  3.000
 AEA  H32   C3  C1    109.42  3.000
 AEA  H31   C3  C1    110.72  3.000
 AEA  S1    C3  C1    109.56  3.000
 AEA  O3    C2  N2    123.50  3.000
 AEA  O3    C2  C1    121.21  3.000
 AEA  N2    C2  C1    115.25  3.000
 AEA  HN22  N2  HN21  117.37  3.000
 AEA  HN22  N2  C2    120.62  3.000
 AEA  HN21  N2  C2    122.00  3.000
 AEA  C4    S1  C3     99.64  3.000
 AEA  H42   C4  H41   106.88  3.000
 AEA  H42   C4  C5    109.93  3.000
 AEA  H41   C4  C5    110.03  3.000
 AEA  H42   C4  S1    109.80  3.000
 AEA  H41   C4  S1    109.99  3.000
 AEA  C5    C4  S1    110.16  3.000
 AEA  O2    C5  O1    127.86  3.000
 AEA  O2    C5  C4    115.44  3.000
 AEA  O1    C5  C4    116.71  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  Var_01    C5    C4  S1  C3  178.97  30.0  3
 AEA  Var_02    O1    C5  C4  S1   -1.71  30.0  3
 AEA  Var_03    H31   C3  S1  C4   72.53  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

