# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 26 11:36:01 2020
#   Inital geometry file: a 193 line input string
#   Ligand name: N-{[5-(dimethylamino)naphthalen-2-yl]sulfonyl}-L-alpha-glutamyl-N-[(3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-oxohexan-3-yl]glycinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1cccc2cc(ccc12)[S](=O)(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)CCl
#
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
 2Z0  2Z0  N-{[5-(dimethylamino)naphthalen-2-yl]sulfonyl}-L-alpha-glutamyl-N-[(3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-oxohexan-3-yl]glycinamide  peptide  78  42  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2Z0
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
 2Z0  C1    C   CR16   0  -0.288   3.8923   0.7007   0.9004
 2Z0  C2    C   CR6    0  -0.211   3.5537   0.3868  -0.3863
 2Z0  C3    C   CR16   0  -0.249   2.2998   0.7376  -0.9188
 2Z0  C4    C   CR16   0  -0.326   1.3922   1.3791  -0.1223
 2Z0  C4A   C   CR66   0   0.113   1.6827   1.6856   1.2273
 2Z0  C5    C   CR6    0   0.262   0.7186   2.2727   2.1042
 2Z0  C6    C   CR16   0  -0.321   1.0600   2.4845   3.4188
 2Z0  C7    C   CR16   0  -0.252   2.3383   2.1557   3.9124
 2Z0  C8    C   CR16   0  -0.327   3.2809   1.6101   3.0917
 2Z0  C8A   C   CR66   0   0.117   2.9643   1.3506   1.7378
 2Z0  N     N   NT     0  -0.509  -0.5634   2.5830   1.5929
 2Z0  CM1   C   CH3    0  -0.563  -1.6295   2.6161   2.5778
 2Z0  CM2   C   CH3    0  -0.552  -0.5760   3.7971   0.7804
 2Z0  S     S   S      0   1.385   4.6577  -0.6345  -1.3211
 2Z0  O1S   O   OS     0  -0.654   4.2409  -0.5869  -2.7127
 2Z0  O2S   O   OS     0  -0.654   6.0220  -0.2971  -0.9524
 2Z0  N1    N   NC1    0  -0.708   4.4239  -2.1818  -0.8014
 2Z0  CA    C   CH1    0  -0.246   3.1456  -2.8453  -1.0131
 2Z0  C     C   C      0   0.576   2.0936  -2.3486  -0.0178
 2Z0  O     O   O      0  -0.477   2.3663  -2.1612   1.1569
 2Z0  CB    C   CH2    0  -0.409   3.3186  -4.3583  -0.8652
 2Z0  CG    C   CH2    0  -0.584   4.2834  -4.9455  -1.8809
 2Z0  CD    C   C      0   0.416   4.3944  -6.4811  -1.8591
 2Z0  OE1   O   O      0  -0.607   3.7868  -7.0953  -0.9606
 2Z0  OE2   O   OC    -1  -0.629   5.1042  -6.9854  -2.7537
 2Z0  N2    N   NH1    0  -0.639   0.8758  -2.1575  -0.5392
 2Z0  CA1   C   CH2    0  -0.364  -0.2155  -1.5818   0.2002
 2Z0  C9    C   C      0   0.535  -1.2297  -1.0352  -0.7837
 2Z0  O1    O   O      0  -0.478  -1.4241  -1.5763  -1.8612
 2Z0  O2    O   O      0  -0.352  -1.1816   1.6879  -2.5266
 2Z0  N3    N   NH1    0  -0.644  -1.9301   0.0422  -0.3886
 2Z0  CA2   C   CH1    0  -0.190  -2.9141   0.5940  -1.2856
 2Z0  CC    C   C      0   0.426  -2.2535   1.1469  -2.5463
 2Z0  CB1   C   CH2    0  -0.473  -3.7170   1.7074  -0.6159
 2Z0  CG1   C   CH2    0  -0.486  -4.6447   1.1855   0.4743
 2Z0  CD1   C   CH2    0  -0.280  -5.4639   2.3183   1.0668
 2Z0  NE    N   NH1    0  -0.636  -6.3652   1.8078   2.0830
 2Z0  CZ    C   C      0   0.832  -7.2856   2.5389   2.6985
 2Z0  NH2   N   NC2    1  -0.822  -8.0402   1.9904   3.6419
 2Z0  NH1   N   NH2    0  -0.816  -7.4540   3.8139   2.3793
 2Z0  CE    C   CH2    0  -0.576  -3.0753   0.9655  -3.7953
 2Z0  CL1   CL  CL     0  -0.124  -2.3938   1.8268  -5.1855
 2Z0  H1    H   HCR6   0   0.282   4.8575   0.4286   1.3093
 2Z0  H3    H   HCR6   0   0.282   2.0451   0.4944  -1.9408
 2Z0  H4    H   HCR6   0   0.281   0.4237   1.6223  -0.5352
 2Z0  H6    H   HCR6   0   0.272   0.3456   2.9205   4.1039
 2Z0  H7    H   HCR6   0   0.265   2.5633   2.3471   4.9532
 2Z0  H8    H   HCR6   0   0.261   4.2635   1.3524   3.4666
 2Z0  HM11  H   HCH3   0   0.231  -1.5787   3.4769   3.2554
 2Z0  HM12  H   HCH3   0   0.239  -2.5855   2.6778   2.0583
 2Z0  HM13  H   HCH3   0   0.259  -1.6294   1.7036   3.1720
 2Z0  HM21  H   HCH3   0   0.256   0.2023   3.7736   0.0213
 2Z0  HM22  H   HCH3   0   0.241  -1.5349   3.8865   0.2693
 2Z0  HM23  H   HCH3   0   0.231  -0.4336   4.6982   1.3894
 2Z0  H     H   HNC1   0   0.410   4.8178  -2.3389   0.1216
 2Z0  HA    H   HCH1   0   0.281   2.8281  -2.6343  -2.0371
 2Z0  HB2   H   HCH2   0   0.232   3.6435  -4.5843   0.1534
 2Z0  HB3   H   HCH2   0   0.242   2.3328  -4.8139  -0.9819
 2Z0  HG2   H   HCH2   0   0.223   3.9953  -4.6293  -2.8894
 2Z0  HG3   H   HCH2   0   0.236   5.2849  -4.5329  -1.7262
 2Z0  H2    H   HNH1   0   0.407   0.7140  -2.3658  -1.5129
 2Z0  HA2   H   HCH2   0   0.298  -0.7250  -2.3230   0.8267
 2Z0  HA3   H   HCH2   0   0.266   0.1580  -0.8045   0.8681
 2Z0  H5    H   HNH1   0   0.403  -1.5766   0.6206   0.3651
 2Z0  HA1   H   HCH1   0   0.292  -3.6103  -0.1994  -1.5741
 2Z0  HB21  H   HCH2   0   0.250  -3.0318   2.4609  -0.2182
 2Z0  HB31  H   HCH2   0   0.275  -4.3137   2.2186  -1.3754
 2Z0  HG21  H   HCH2   0   0.269  -5.3163   0.4371   0.0467
 2Z0  HG31  H   HCH2   0   0.255  -4.0718   0.6893   1.2622
 2Z0  HD2   H   HCH2   0   0.258  -4.8048   3.0787   1.4980
 2Z0  HD3   H   HCH2   0   0.266  -6.0401   2.7971   0.2707
 2Z0  HE    H   HNH1   0   0.428  -6.2266   0.8634   2.4071
 2Z0  HH21  H   HNC2   0   0.431  -8.7584   2.5179   4.1077
 2Z0  HH11  H   HNH2   0   0.448  -6.9023   4.2671   1.6713
 2Z0  HH12  H   HNH2   0   0.434  -8.1755   4.3652   2.8118
 2Z0  HH22  H   HNC2   0   0.433  -7.9547   1.0168   3.8794
 2Z0  H11   H   HCH2   0   0.328  -3.1147  -0.1011  -4.0247
 2Z0  H21   H   HCH2   0   0.317  -4.1012   1.3011  -3.6383

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
 2Z0  C1   C2    aromatic  1.367  0.020  1.367
 2Z0  C1   C8A   aromatic  1.409  0.020  1.409
 2Z0  C1   H1    single    0.930  0.020  1.080
 2Z0  C2   C3    aromatic  1.407  0.020  1.407
 2Z0  C2   S     single    1.771  0.020  1.771
 2Z0  C3   C4    aromatic  1.367  0.020  1.367
 2Z0  C3   H3    single    0.930  0.020  1.080
 2Z0  C4   C4A   aromatic  1.414  0.020  1.414
 2Z0  C4   H4    single    0.930  0.020  1.080
 2Z0  C4A  C5    aromatic  1.429  0.020  1.429
 2Z0  C4A  C8A   aromatic  1.420  0.020  1.420
 2Z0  C5   C6    aromatic  1.375  0.020  1.375
 2Z0  C5   N     single    1.415  0.020  1.415
 2Z0  C6   C7    aromatic  1.409  0.020  1.409
 2Z0  C6   H6    single    0.930  0.020  1.080
 2Z0  C7   C8    aromatic  1.364  0.020  1.364
 2Z0  C7   H7    single    0.930  0.020  1.080
 2Z0  C8   C8A   aromatic  1.414  0.020  1.414
 2Z0  C8   H8    single    0.930  0.020  1.080
 2Z0  N    CM1   single    1.452  0.020  1.452
 2Z0  N    CM2   single    1.461  0.020  1.461
 2Z0  CM1  HM11  single    0.970  0.020  1.090
 2Z0  CM1  HM12  single    0.970  0.020  1.090
 2Z0  CM1  HM13  single    0.970  0.020  1.090
 2Z0  CM2  HM21  single    0.970  0.020  1.090
 2Z0  CM2  HM22  single    0.970  0.020  1.090
 2Z0  CM2  HM23  single    0.970  0.020  1.090
 2Z0  S    O1S   double    1.453  0.020  1.453
 2Z0  S    N1    single    1.649  0.020  1.649
 2Z0  S    O2S   double    1.453  0.020  1.453
 2Z0  N1   CA    single    1.456  0.020  1.456
 2Z0  N1   H     single    0.890  0.020  1.040
 2Z0  CA   C     single    1.525  0.021  1.525
 2Z0  CA   CB    single    1.521  0.033  1.521
 2Z0  CA   HA    single    0.970  0.020  0.970
 2Z0  C    O     double    1.231  0.020  1.231
 2Z0  C    N2    single    1.338  0.020  1.338
 2Z0  CB   CG    single    1.519  0.020  1.519
 2Z0  CB   HB2   single    0.970  0.020  1.090
 2Z0  CB   HB3   single    0.970  0.020  1.090
 2Z0  CG   CD    single    1.540  0.020  1.540
 2Z0  CG   HG2   single    0.970  0.020  1.090
 2Z0  CG   HG3   single    0.970  0.020  1.090
 2Z0  CD   OE1   deloc     1.246  0.020  1.246
 2Z0  CD   OE2   deloc     1.248  0.020  1.248
 2Z0  N2   CA1   single    1.438  0.020  1.438
 2Z0  N2   H2    single    0.860  0.020  1.020
 2Z0  CA1  C9    single    1.515  0.020  1.515
 2Z0  CA1  HA2   single    0.970  0.020  1.090
 2Z0  CA1  HA3   single    0.970  0.020  1.090
 2Z0  C9   O1    double    1.221  0.020  1.221
 2Z0  C9   N3    single    1.344  0.020  1.344
 2Z0  N3   CA2   single    1.441  0.020  1.441
 2Z0  N3   H5    single    0.860  0.020  1.020
 2Z0  CA2  CC    single    1.527  0.020  1.527
 2Z0  CA2  CB1   single    1.527  0.020  1.527
 2Z0  CA2  HA1   single    0.970  0.020  1.090
 2Z0  CC   O2    double    1.201  0.020  1.201
 2Z0  CC   CE    single    1.506  0.020  1.506
 2Z0  CB1  CG1   single    1.524  0.020  1.524
 2Z0  CB1  HB21  single    0.970  0.020  1.090
 2Z0  CB1  HB31  single    0.970  0.020  1.090
 2Z0  CG1  CD1   single    1.518  0.020  1.518
 2Z0  CG1  HG21  single    0.970  0.020  1.090
 2Z0  CG1  HG31  single    0.970  0.020  1.090
 2Z0  CD1  NE    single    1.451  0.020  1.451
 2Z0  CD1  HD2   single    0.970  0.020  1.090
 2Z0  CD1  HD3   single    0.970  0.020  1.090
 2Z0  NE   CZ    single    1.327  0.020  1.327
 2Z0  NE   HE    single    0.860  0.020  1.020
 2Z0  CZ   NH1   single    1.325  0.020  1.325
 2Z0  CZ   NH2   double    1.327  0.020  1.327
 2Z0  NH1  HH11  single    0.860  0.020  1.020
 2Z0  NH1  HH12  single    0.860  0.020  1.020
 2Z0  NH2  HH21  single    0.860  0.020  1.020
 2Z0  NH2  HH22  single    0.860  0.020  1.020
 2Z0  CE   H11   single    0.970  0.020  1.090
 2Z0  CE   H21   single    0.970  0.020  1.090
 2Z0  CL1  CE    single    1.772  0.020  1.772

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
 2Z0  H1    C1   C8A   118.59  3.000
 2Z0  H1    C1   C2    121.23  3.000
 2Z0  C8A   C1   C2    120.15  3.000
 2Z0  S     C2   C3    119.98  3.000
 2Z0  S     C2   C1    118.36  3.000
 2Z0  C3    C2   C1    121.31  3.000
 2Z0  H3    C3   C4    120.00  3.000
 2Z0  H3    C3   C2    120.78  3.000
 2Z0  C4    C3   C2    119.22  3.000
 2Z0  H4    C4   C4A   120.00  3.000
 2Z0  H4    C4   C3    118.55  3.000
 2Z0  C4A   C4   C3    121.42  3.000
 2Z0  C8A   C4A  C5    119.02  3.000
 2Z0  C8A   C4A  C4    118.52  3.000
 2Z0  C5    C4A  C4    122.41  3.000
 2Z0  N     C5   C6    122.47  3.000
 2Z0  N     C5   C4A   118.66  3.000
 2Z0  C6    C5   C4A   118.85  3.000
 2Z0  H6    C6   C7    118.12  3.000
 2Z0  H6    C6   C5    120.25  3.000
 2Z0  C7    C6   C5    121.62  3.000
 2Z0  H7    C7   C8    120.40  3.000
 2Z0  H7    C7   C6    118.97  3.000
 2Z0  C8    C7   C6    120.63  3.000
 2Z0  H8    C8   C8A   119.40  3.000
 2Z0  H8    C8   C7    120.94  3.000
 2Z0  C8A   C8   C7    119.65  3.000
 2Z0  C8    C8A  C4A   120.20  3.000
 2Z0  C8    C8A  C1    120.41  3.000
 2Z0  C4A   C8A  C1    119.32  3.000
 2Z0  CM2   N    CM1   110.61  3.000
 2Z0  CM2   N    C5    113.03  3.000
 2Z0  CM1   N    C5    115.17  3.000
 2Z0  HM13  CM1  HM12  107.92  3.000
 2Z0  HM13  CM1  HM11  108.70  3.000
 2Z0  HM12  CM1  HM11  106.91  3.000
 2Z0  HM13  CM1  N     110.55  3.000
 2Z0  HM12  CM1  N     108.79  3.000
 2Z0  HM11  CM1  N     113.77  3.000
 2Z0  HM23  CM2  HM22  107.89  3.000
 2Z0  HM23  CM2  HM21  108.21  3.000
 2Z0  HM22  CM2  HM21  107.70  3.000
 2Z0  HM23  CM2  N     111.89  3.000
 2Z0  HM22  CM2  N     109.66  3.000
 2Z0  HM21  CM2  N     111.35  3.000
 2Z0  N1    S    O2S   105.73  3.000
 2Z0  O2S   S    O1S   120.31  3.000
 2Z0  N1    S    O1S   106.97  3.000
 2Z0  O2S   S    C2    108.51  3.000
 2Z0  N1    S    C2    106.64  3.000
 2Z0  O1S   S    C2    107.92  3.000
 2Z0  H     N1   CA    113.71  3.000
 2Z0  H     N1   S     112.12  3.000
 2Z0  CA    N1   S     120.43  3.000
 2Z0  HA    CA   CB    109.00  3.000
 2Z0  HA    CA   C     110.00  3.000
 2Z0  CB    CA   C     110.50  1.500
 2Z0  HA    CA   N1    107.66  3.000
 2Z0  CB    CA   N1    109.72  3.000
 2Z0  C     CA   N1    111.16  3.000
 2Z0  N2    C    O     123.81  3.000
 2Z0  N2    C    CA    114.72  3.000
 2Z0  O     C    CA    120.80  1.700
 2Z0  HB3   CB   HB2   106.36  3.000
 2Z0  HB3   CB   CG    109.91  3.000
 2Z0  HB2   CB   CG    110.77  3.000
 2Z0  HB3   CB   CA    107.46  3.000
 2Z0  HB2   CB   CA    109.16  3.000
 2Z0  CG    CB   CA    112.92  3.000
 2Z0  HG3   CG   HG2   105.19  3.000
 2Z0  HG3   CG   CD    107.94  3.000
 2Z0  HG2   CG   CD    108.66  3.000
 2Z0  HG3   CG   CB    109.94  3.000
 2Z0  HG2   CG   CB    109.69  3.000
 2Z0  CD    CG   CB    114.95  3.000
 2Z0  OE2   CD   OE1   126.49  3.000
 2Z0  OE2   CD   CG    115.70  3.000
 2Z0  OE1   CD   CG    117.80  3.000
 2Z0  H2    N2   CA1   117.20  3.000
 2Z0  H2    N2   C     119.51  3.000
 2Z0  CA1   N2   C     123.17  3.000
 2Z0  HA3   CA1  HA2   106.92  3.000
 2Z0  HA3   CA1  C9    111.70  3.000
 2Z0  HA2   CA1  C9    107.70  3.000
 2Z0  HA3   CA1  N2    109.89  3.000
 2Z0  HA2   CA1  N2    112.07  3.000
 2Z0  C9    CA1  N2    108.57  3.000
 2Z0  N3    C9   O1    122.10  3.000
 2Z0  N3    C9   CA1   116.55  3.000
 2Z0  O1    C9   CA1   121.31  3.000
 2Z0  H5    N3   CA2   118.84  3.000
 2Z0  H5    N3   C9    119.61  3.000
 2Z0  CA2   N3   C9    118.66  3.000
 2Z0  HA1   CA2  CB1   108.05  3.000
 2Z0  HA1   CA2  CC    108.67  3.000
 2Z0  CB1   CA2  CC    109.00  3.000
 2Z0  HA1   CA2  N3    108.71  3.000
 2Z0  CB1   CA2  N3    111.41  3.000
 2Z0  CC    CA2  N3    110.92  3.000
 2Z0  CE    CC   CA2   113.89  3.000
 2Z0  CE    CC   O2    123.70  3.000
 2Z0  CA2   CC   O2    122.40  3.000
 2Z0  HB31  CB1  HB21  105.82  3.000
 2Z0  HB31  CB1  CG1   108.97  3.000
 2Z0  HB21  CB1  CG1   110.94  3.000
 2Z0  HB31  CB1  CA2   108.86  3.000
 2Z0  HB21  CB1  CA2   109.42  3.000
 2Z0  CG1   CB1  CA2   112.59  3.000
 2Z0  HG31  CG1  HG21  107.06  3.000
 2Z0  HG31  CG1  CD1   109.89  3.000
 2Z0  HG21  CG1  CD1   109.39  3.000
 2Z0  HG31  CG1  CB1   110.62  3.000
 2Z0  HG21  CG1  CB1   109.20  3.000
 2Z0  CD1   CG1  CB1   110.62  3.000
 2Z0  HD3   CD1  HD2   107.45  3.000
 2Z0  HD3   CD1  NE    109.68  3.000
 2Z0  HD2   CD1  NE    110.02  3.000
 2Z0  HD3   CD1  CG1   109.09  3.000
 2Z0  HD2   CD1  CG1   110.31  3.000
 2Z0  NE    CD1  CG1   110.24  3.000
 2Z0  HE    NE   CZ    117.54  3.000
 2Z0  HE    NE   CD1   117.99  3.000
 2Z0  CZ    NE   CD1   124.19  3.000
 2Z0  NH1   CZ   NH2   119.79  3.000
 2Z0  NH2   CZ   NE    119.77  3.000
 2Z0  NH1   CZ   NE    120.43  3.000
 2Z0  HH22  NH2  HH21  117.33  3.000
 2Z0  HH22  NH2  CZ    121.32  3.000
 2Z0  HH21  NH2  CZ    121.25  3.000
 2Z0  HH12  NH1  HH11  116.70  3.000
 2Z0  HH12  NH1  CZ    120.99  3.000
 2Z0  HH11  NH1  CZ    122.25  3.000
 2Z0  H21   CE   H11   107.27  3.000
 2Z0  H21   CE   CL1   108.98  3.000
 2Z0  H11   CE   CL1   108.91  3.000
 2Z0  CL1   CE   CC    112.48  3.000
 2Z0  H21   CE   CC    110.90  3.000
 2Z0  H11   CE   CC    108.15  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
 2Z0  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 2Z0  CONST_02  C4    C4A  C8A  C1      0.00   0.0  0
 2Z0  CONST_03  C5    C4A  C8A  C1    180.00   0.0  0
 2Z0  CONST_04  C7    C8   C8A  C1    180.00   0.0  0
 2Z0  CONST_05  C4A   C8A  C1   C2      0.00   0.0  0
 2Z0  CONST_06  C8    C8A  C1   C2    180.00   0.0  0
 2Z0  CONST_07  C4A   C4   C3   C2      0.00   0.0  0
 2Z0  CONST_08  C8A   C1   C2   C3      0.00   0.0  0
 2Z0  CONST_09  C5    C4A  C4   C3    180.00   0.0  0
 2Z0  CONST_10  C8A   C4A  C4   C3      0.00   0.0  0
 2Z0  CONST_11  C6    C5   C4A  C4    180.00   0.0  0
 2Z0  CONST_12  C8    C8A  C4A  C4    180.00   0.0  0
 2Z0  CONST_13  C7    C6   C5   C4A     0.00   0.0  0
 2Z0  CONST_14  C7    C8   C8A  C4A     0.00   0.0  0
 2Z0  CONST_15  C8    C8A  C4A  C5      0.00   0.0  0
 2Z0  CONST_16  C8    C7   C6   C5      0.00   0.0  0
 2Z0  CONST_17  C8A   C4A  C5   C6      0.00   0.0  0
 2Z0  CONST_18  C8A   C8   C7   C6      0.00   0.0  0
 2Z0  CONST_19  S     C2   C3   C4    180.00   0.0  0
 2Z0  CONST_20  N     C5   C4A  C4      0.00   0.0  0
 2Z0  CONST_21  N     C5   C6   C7    180.00   0.0  0
 2Z0  CONST_22  S     C2   C1   C8A   180.00   0.0  0
 2Z0  CONST_23  N     C5   C4A  C8A   180.00   0.0  0
 2Z0  CONST_24  H3    C3   C2   C1    180.00   0.0  0
 2Z0  CONST_25  H8    C8   C8A  C1      0.00   0.0  0
 2Z0  CONST_26  H4    C4   C3   C2    180.00   0.0  0
 2Z0  CONST_27  H1    C1   C2   C3    180.00   0.0  0
 2Z0  CONST_28  H6    C6   C5   C4A   180.00   0.0  0
 2Z0  CONST_29  H7    C7   C6   C5    180.00   0.0  0
 2Z0  CONST_34  CA1   N2   C    CA    180.00   0.0  0
 2Z0  CONST_35  CA1   N2   C    O       0.00   0.0  0
 2Z0  CONST_36  CA2   N3   C9   CA1   180.00   0.0  0
 2Z0  CONST_37  CA2   N3   C9   O1      0.00   0.0  0
 2Z0  CONST_38  NH1   CZ   NE   CD1     0.00   0.0  0
 2Z0  CONST_39  NH2   CZ   NE   CD1   180.00   0.0  0
 2Z0  CONST_40  H2    N2   C    CA      0.00   0.0  0
 2Z0  CONST_42  HH11  NH1  CZ   NE      0.00   0.0  0
 2Z0  CONST_43  HH12  NH1  CZ   NE    180.00   0.0  0
 2Z0  CONST_44  HH21  NH2  CZ   NE    180.00   0.0  0
 2Z0  CONST_45  HH22  NH2  CZ   NE      0.00   0.0  0
 2Z0  CONST_46  HE    NE   CZ   NH2     0.00   0.0  0
 2Z0  Var_01    O1S   S    C2   C1   -167.84  30.0  2
 2Z0  Var_02    CA    N1   S    C2     64.72  30.0  3
 2Z0  Var_03    HM11  CM1  N    C5     71.37  30.0  3
 2Z0  Var_04    HM21  CM2  N    C5     50.65  30.0  3
 2Z0  Var_05    CD    CG   CB   CA   -174.64  30.0  3
 2Z0  Var_06    C9    CA1  N2   C     158.72  30.0  3
 2Z0  Var_07    OE1   CD   CG   CB     -5.76  30.0  3
 2Z0  Var_08    O1    C9   CA1  N2     33.48  30.0  3
 2Z0  Var_09    CL1   CE   CC   O2     -7.77  30.0  3
 2Z0  Var_10    CD1   CG1  CB1  CA2  -177.50  30.0  3
 2Z0  Var_11    NE    CD1  CG1  CB1   178.74  30.0  3
 2Z0  Var_12    CZ    NE   CD1  CG1  -174.09  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
 2Z0  chir_01  CA   N1  C   CB   positiv
 2Z0  chir_02  CA2  N3  CC  CB1  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
 2Z0  plan-1  C1    0.020
 2Z0  plan-1  C2    0.020
 2Z0  plan-1  C3    0.020
 2Z0  plan-1  C4    0.020
 2Z0  plan-1  C4A   0.020
 2Z0  plan-1  C5    0.020
 2Z0  plan-1  C6    0.020
 2Z0  plan-1  C7    0.020
 2Z0  plan-1  C8    0.020
 2Z0  plan-1  C8A   0.020
 2Z0  plan-1  N     0.020
 2Z0  plan-1  S     0.020
 2Z0  plan-1  H1    0.020
 2Z0  plan-1  H3    0.020
 2Z0  plan-1  H4    0.020
 2Z0  plan-1  H6    0.020
 2Z0  plan-1  H7    0.020
 2Z0  plan-1  H8    0.020
 2Z0  plan-2  CG    0.020
 2Z0  plan-2  CD    0.020
 2Z0  plan-2  OE1   0.020
 2Z0  plan-2  OE2   0.020
 2Z0  plan-3  CA    0.020
 2Z0  plan-3  C     0.020
 2Z0  plan-3  O     0.020
 2Z0  plan-3  N2    0.020
 2Z0  plan-3  CA1   0.020
 2Z0  plan-3  H2    0.020
 2Z0  plan-4  CA1   0.020
 2Z0  plan-4  C9    0.020
 2Z0  plan-4  O1    0.020
 2Z0  plan-4  N3    0.020
 2Z0  plan-4  CA2   0.020
 2Z0  plan-4  H5    0.020
 2Z0  plan-5  C5    0.020
 2Z0  plan-5  N     0.020
 2Z0  plan-5  CM1   0.020
 2Z0  plan-5  CM2   0.020
 2Z0  plan-6  O2    0.020
 2Z0  plan-6  CA2   0.020
 2Z0  plan-6  CC    0.020
 2Z0  plan-6  CE    0.020
 2Z0  plan-7  CD1   0.020
 2Z0  plan-7  NE    0.020
 2Z0  plan-7  CZ    0.020
 2Z0  plan-7  NH2   0.020
 2Z0  plan-7  NH1   0.020
 2Z0  plan-7  HE    0.020
 2Z0  plan-7  HH21  0.020
 2Z0  plan-7  HH11  0.020
 2Z0  plan-7  HH12  0.020
 2Z0  plan-7  HH22  0.020

