# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 27 19:47:50 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  20  12  .  2022-07-22  2022-11-17
;
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  -0.780   1.0949   0.9325   2.9445
 SUI  C1A  C  CR15  0  -0.223   0.3601  -0.0750   2.2258
 SUI  CB   C  CH2   0  -0.599  -1.1017   0.2831   1.9693
 SUI  CG   C  CR5   0   0.562  -1.3975  -0.2303   0.5870
 SUI  OD   O  O     0  -0.425  -2.4635  -0.2911   0.0279
 SUI  C1   C  CR5   0   0.556   0.8826  -0.4216   0.8370
 SUI  O1   O  O     0  -0.420   2.0310  -0.5332   0.4892
 SUI  N2   N  NR5   0  -0.521  -0.2027  -0.6167   0.0109
 SUI  C2A  C  CH2   0  -0.457  -0.0790  -0.9863  -1.3678
 SUI  C    C  C     0   0.551   0.1452   0.2368  -2.2309
 SUI  O    O  O     0  -0.427   0.1560   1.3633  -1.8122
 SUI  OXT  O  OH1   0  -0.585   0.3195  -0.1038  -3.4958
 SUI  HN   H  HNH2  0   0.353   1.1908   1.7736   2.3888
 SUI  H    H  HNH2  0   0.362   2.0311   0.6075   3.1467
 SUI  H1A  H  HCR5  0   0.308   0.4049  -1.0050   2.8021
 SUI  HB1  H  HCH2  0   0.306  -1.7947  -0.1345   2.6980
 SUI  HB2  H  HCH2  0   0.304  -1.2453   1.3673   1.9638
 SUI  H2A  H  HCH2  0   0.321   0.7482  -1.6862  -1.4916
 SUI  H2B  H  HCH2  0   0.324  -0.9839  -1.5018  -1.6930
 SUI  HXT  H  HOH1  0   0.489   0.4589   0.6835  -4.0439

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  1.439  0.020  1.439
 SUI  N    HN   single  0.890  0.020  1.040
 SUI  N    H    single  0.860  0.020  1.020
 SUI  C1A  CB   single  1.527  0.020  1.527
 SUI  C1A  C1   single  1.524  0.020  1.524
 SUI  C1A  H1A  single  0.970  0.020  1.090
 SUI  CB   CG   single  1.504  0.020  1.504
 SUI  CB   HB1  single  0.970  0.020  1.090
 SUI  CB   HB2  single  0.970  0.020  1.090
 SUI  CG   OD   double  1.205  0.020  1.205
 SUI  CG   N2   single  1.382  0.020  1.382
 SUI  C1   O1   double  1.205  0.020  1.205
 SUI  C1   N2   single  1.378  0.020  1.378
 SUI  N2   C2A  single  1.433  0.020  1.433
 SUI  C2A  C    single  1.514  0.020  1.514
 SUI  C2A  H2A  single  0.970  0.020  1.090
 SUI  C2A  H2B  single  0.970  0.020  1.090
 SUI  C    O    double  1.202  0.020  1.202
 SUI  C    OXT  single  1.322  0.020  1.322
 SUI  OXT  HXT  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
 SUI  H    N    HN   106.79  3.000
 SUI  H    N    C1A  110.33  3.000
 SUI  HN   N    C1A  110.84  3.000
 SUI  H1A  C1A  C1   105.81  3.000
 SUI  H1A  C1A  CB   109.08  3.000
 SUI  C1   C1A  CB   103.21  3.000
 SUI  H1A  C1A  N    108.11  3.000
 SUI  C1   C1A  N    116.06  3.000
 SUI  CB   C1A  N    114.11  3.000
 SUI  HB2  CB   HB1  107.46  3.000
 SUI  HB2  CB   CG   107.94  3.000
 SUI  HB1  CB   CG   111.04  3.000
 SUI  HB2  CB   C1A  111.04  3.000
 SUI  HB1  CB   C1A  114.01  3.000
 SUI  CG   CB   C1A  105.22  3.000
 SUI  N2   CG   OD   123.88  3.000
 SUI  N2   CG   CB   107.98  3.000
 SUI  OD   CG   CB   128.13  3.000
 SUI  N2   C1   O1   124.37  3.000
 SUI  N2   C1   C1A  107.97  3.000
 SUI  O1   C1   C1A  127.65  3.000
 SUI  C2A  N2   C1   123.06  3.000
 SUI  C2A  N2   CG   123.23  3.000
 SUI  C1   N2   CG   113.06  3.000
 SUI  H2B  C2A  H2A  106.98  3.000
 SUI  H2B  C2A  C    109.55  3.000
 SUI  H2A  C2A  C    109.97  3.000
 SUI  H2B  C2A  N2   109.70  3.000
 SUI  H2A  C2A  N2   109.89  3.000
 SUI  C    C2A  N2   110.67  3.000
 SUI  OXT  C    O    125.02  3.000
 SUI  OXT  C    C2A  110.92  3.000
 SUI  O    C    C2A  124.06  3.000
 SUI  HXT  OXT  C    110.54  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  CONST_05  HXT  OXT  C    C2A  180.00   0.0  0
 SUI  Var_01    N2   CG   CB   C1A   -9.71  30.0  1
 SUI  Var_02    C    C2A  N2   CG    86.08  30.0  3
 SUI  Var_03    O    C    C2A  N2    -3.07  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
 SUI  plan-3  HXT  0.020

