# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 07:15:09 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: [(3S)-3-amino-2,5-dioxopyrrolidin-1-yl]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H]1CC(=O)N(CC(O)=O)C1=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
 SUI  SUI  '[(3S)-3-amino-2,5-dioxopyrrolidin-1-yl]acetic acid'  L-peptide  19  12  .  2022-07-22  2022-07-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_SUI
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
 SUI  N    N  NH2    0  -0.782   1.1007   1.0026   2.8921
 SUI  C1A  C  CR15   0  -0.222   0.3436  -0.0205   2.2161
 SUI  CB   C  CH2    0  -0.598  -1.1050   0.3598   1.9323
 SUI  CG   C  CR5    0   0.552  -1.3954  -0.2115   0.5700
 SUI  OD   O  O      0  -0.442  -2.4665  -0.2734   0.0151
 SUI  C1   C  CR5    0   0.544   0.8628  -0.4372   0.8443
 SUI  O1   O  O      0  -0.436   2.0185  -0.5814   0.5232
 SUI  N2   N  NR5    0  -0.496  -0.2138  -0.6573   0.0235
 SUI  C2A  C  CH2    0  -0.472  -0.0826  -0.9876  -1.3722
 SUI  C    C  C      0   0.418   0.0820   0.2721  -2.2568
 SUI  O    O  O      0  -0.589   0.0530   1.3718  -1.6835
 SUI  OXT  O  OC    -1  -0.613   0.2232   0.0351  -3.4700
 SUI  HN   H  HNH2   0   0.350   1.2032   1.8184   2.3008
 SUI  H    H  HNH2   0   0.359   2.0360   0.6703   3.0884
 SUI  H1A  H  HCR5   0   0.299   0.3650  -0.9230   2.8359
 SUI  HB1  H  HCH2   0   0.296  -1.8155  -0.0044   2.6729
 SUI  HB2  H  HCH2   0   0.295  -1.2209   1.4458   1.8725
 SUI  H2A  H  HCH2   0   0.267   0.7767  -1.6470  -1.4955
 SUI  H2B  H  HCH2   0   0.269  -0.9621  -1.5506  -1.6861

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
 SUI  N    C1A  single  1.441  0.020  1.441
 SUI  N    HN   single  0.890  0.020  1.040
 SUI  N    H    single  0.860  0.020  1.020
 SUI  C1A  CB   single  1.524  0.020  1.524
 SUI  C1A  C1   single  1.525  0.020  1.525
 SUI  C1A  H1A  single  0.970  0.020  1.090
 SUI  CB   CG   single  1.506  0.020  1.506
 SUI  CB   HB1  single  0.970  0.020  1.090
 SUI  CB   HB2  single  0.970  0.020  1.090
 SUI  CG   OD   double  1.208  0.020  1.208
 SUI  CG   N2   single  1.376  0.020  1.376
 SUI  C1   O1   double  1.208  0.020  1.208
 SUI  C1   N2   single  1.372  0.020  1.372
 SUI  N2   C2A  single  1.440  0.020  1.440
 SUI  C2A  C    single  1.548  0.020  1.548
 SUI  C2A  H2A  single  0.970  0.020  1.090
 SUI  C2A  H2B  single  0.970  0.020  1.090
 SUI  C    O    deloc   1.241  0.020  1.241
 SUI  C    OXT  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
 SUI  H    N    HN   106.51  3.000
 SUI  H    N    C1A  110.09  3.000
 SUI  HN   N    C1A  110.56  3.000
 SUI  H1A  C1A  C1   106.10  3.000
 SUI  H1A  C1A  CB   109.24  3.000
 SUI  C1   C1A  CB   102.96  3.000
 SUI  H1A  C1A  N    108.02  3.000
 SUI  C1   C1A  N    115.92  3.000
 SUI  CB   C1A  N    114.17  3.000
 SUI  HB2  CB   HB1  107.47  3.000
 SUI  HB2  CB   CG   107.87  3.000
 SUI  HB1  CB   CG   111.26  3.000
 SUI  HB2  CB   C1A  111.01  3.000
 SUI  HB1  CB   C1A  114.20  3.000
 SUI  CG   CB   C1A  104.89  3.000
 SUI  N2   CG   OD   124.22  3.000
 SUI  N2   CG   CB   108.47  3.000
 SUI  OD   CG   CB   127.31  3.000
 SUI  N2   C1   O1   124.94  3.000
 SUI  N2   C1   C1A  108.36  3.000
 SUI  O1   C1   C1A  126.69  3.000
 SUI  C2A  N2   C1   123.04  3.000
 SUI  C2A  N2   CG   122.51  3.000
 SUI  C1   N2   CG   112.60  3.000
 SUI  H2B  C2A  H2A  106.91  3.000
 SUI  H2B  C2A  C    109.96  3.000
 SUI  H2A  C2A  C    110.10  3.000
 SUI  H2B  C2A  N2   108.90  3.000
 SUI  H2A  C2A  N2   108.68  3.000
 SUI  C    C2A  N2   112.14  3.000
 SUI  OXT  C    O    128.48  3.000
 SUI  OXT  C    C2A  114.47  3.000
 SUI  O    C    C2A  117.05  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
 SUI  CONST_01  C1   N2   CG   CB     0.00   0.0  0
 SUI  CONST_02  C2A  N2   CG   CB   180.00   0.0  0
 SUI  CONST_03  C1   N2   CG   OD   180.00   0.0  0
 SUI  CONST_04  C2A  N2   CG   OD     0.00   0.0  0
 SUI  Var_01    N2   CG   CB   C1A   -9.41  30.0  1
 SUI  Var_02    C    C2A  N2   CG    79.09  30.0  3
 SUI  Var_03    O    C    C2A  N2    -1.47  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
 SUI  chir_01  C1A  N  CB  C1  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
 SUI  plan-1  C1A  0.020
 SUI  plan-1  C1   0.020
 SUI  plan-1  O1   0.020
 SUI  plan-1  N2   0.020
 SUI  plan-2  CB   0.020
 SUI  plan-2  CG   0.020
 SUI  plan-2  OD   0.020
 SUI  plan-2  C1   0.020
 SUI  plan-2  N2   0.020
 SUI  plan-2  C2A  0.020
 SUI  plan-3  C2A  0.020
 SUI  plan-3  C    0.020
 SUI  plan-3  O    0.020
 SUI  plan-3  OXT  0.020

