# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 23:20:00 2021
#   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  79  42  .  2022-03-10  2022-11-17
;
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  -0.287  12.2454  52.4951  36.8995
 2Z0  C2    C   CR6   0  -0.214  12.5222  53.1974  35.7589
 2Z0  C3    C   CR16  0  -0.244  13.7966  53.7564  35.5321
 2Z0  C4    C   CR16  0  -0.323  14.7888  53.5505  36.4487
 2Z0  C4A   C   CR66  0   0.175  14.5645  52.7956  37.6248
 2Z0  C5    C   CR6   0   0.247  15.5928  52.5271  38.5760
 2Z0  C6    C   CR16  0  -0.295  15.2866  51.7892  39.6923
 2Z0  C7    C   CR16  0  -0.257  13.9900  51.2899  39.9242
 2Z0  C8    C   CR16  0  -0.315  12.9915  51.5303  39.0244
 2Z0  C8A   C   CR66  0   0.091  13.2587  52.2824  37.8573
 2Z0  N     N   NT    0  -0.507  16.9325  52.9623  38.4191
 2Z0  CM1   C   CH3   0  -0.523  17.7005  52.2946  37.3898
 2Z0  CM2   C   CH3   0  -0.526  17.1868  54.3811  38.5527
 2Z0  S     S   S     0   1.367  11.3163  53.2422  34.4667
 2Z0  O1S   O   OS    0  -0.644  10.0009  53.0306  35.0462
 2Z0  O2S   O   OS    0  -0.642  11.5759  54.3905  33.6161
 2Z0  N1    N   NC1   0  -0.758  11.6382  51.8964  33.5639
 2Z0  CA    C   CH1   0  -0.231  12.8044  51.9072  32.6943
 2Z0  C     C   C     0   0.627  12.3955  52.3681  31.2987
 2Z0  O     O   O     0  -0.474  11.2411  52.3057  30.9047
 2Z0  CB    C   CH2   0  -0.485  13.4231  50.5022  32.6180
 2Z0  CG    C   CH2   0  -0.585  14.3128  50.1464  33.8035
 2Z0  CD    C   C     0   0.576  13.6090  49.8297  35.0948
 2Z0  OE1   O   O     0  -0.456  12.4118  49.6908  35.2227
 2Z0  OE2   O   OH1   0  -0.572  14.4582  49.6861  36.0953
 2Z0  N2    N   NH1   0  -0.614  13.4014  52.7916  30.5211
 2Z0  CA1   C   CH2   0  -0.423  13.2494  52.8862  29.0913
 2Z0  C9    C   C     0   0.544  13.1241  51.4892  28.4824
 2Z0  O1    O   O     0  -0.462  13.7575  50.5547  28.9357
 2Z0  O2    O   O     0  -0.362  11.0513  49.5643  24.7383
 2Z0  N3    N   NH1   0  -0.638  12.2762  51.3844  27.4365
 2Z0  CA2   C   CH1   0  -0.228  11.8362  50.1017  26.9286
 2Z0  CC    C   C     0   0.445  11.9008  50.0900  25.4108
 2Z0  CB1   C   CH2   0  -0.416  10.4535  49.7028  27.4663
 2Z0  CG1   C   CH2   0  -0.496  10.4294  49.8323  28.9800
 2Z0  CD1   C   CH2   0  -0.266   9.0751  49.6154  29.6356
 2Z0  NE    N   NH1   0  -0.661   9.1394  50.2039  30.9674
 2Z0  CZ    C   C     0   0.812   8.2577  50.0212  31.9380
 2Z0  NH2   N   NC2   1  -0.832   8.4097  50.6751  33.0862
 2Z0  NH1   N   NH2   0  -0.817   7.2333  49.1935  31.7848
 2Z0  CE    C   CH2   0  -0.559  13.0720  50.7841  24.7428
 2Z0  CL1   CL  CL    0  -0.131  14.6275  50.2876  25.4699
 2Z0  H1    H   HCR6  0   0.290  11.2618  52.0809  37.0808
 2Z0  H3    H   HCR6  0   0.290  13.9940  54.3506  34.6501
 2Z0  H4    H   HCR6  0   0.259  15.7620  53.9759  36.2559
 2Z0  H6    H   HCR6  0   0.263  16.0736  51.5858  40.4070
 2Z0  H7    H   HCR6  0   0.266  13.7928  50.7113  40.8169
 2Z0  H8    H   HCR6  0   0.267  11.9920  51.1474  39.1884
 2Z0  HM11  H   HCH3  0   0.236  18.7623  52.4886  37.5522
 2Z0  HM12  H   HCH3  0   0.240  17.5473  51.2174  37.4532
 2Z0  HM13  H   HCH3  0   0.201  17.4629  52.6052  36.3637
 2Z0  HM21  H   HCH3  0   0.237  18.2386  54.5355  38.8016
 2Z0  HM22  H   HCH3  0   0.201  16.9762  54.9764  37.6547
 2Z0  HM23  H   HCH3  0   0.241  16.5908  54.7883  39.3687
 2Z0  H     H   HNC1  0   0.425  11.5682  51.0445  34.1238
 2Z0  HA    H   HCH1  0   0.289  13.5880  52.5803  33.0642
 2Z0  HB2   H   HCH2  0   0.269  12.6400  49.7546  32.4708
 2Z0  HB3   H   HCH2  0   0.291  14.0488  50.4578  31.7265
 2Z0  HG2   H   HCH2  0   0.318  14.8977  49.2579  33.5464
 2Z0  HG3   H   HCH2  0   0.287  15.0503  50.9333  33.9806
 2Z0  HE2   H   HOH1  0   0.482  13.9843  49.4752  36.9144
 2Z0  H2    H   HNH1  0   0.416  14.3388  52.7909  30.8910
 2Z0  HA2   H   HCH2  0   0.278  12.4026  53.5227  28.8347
 2Z0  HA3   H   HCH2  0   0.312  14.1422  53.3626  28.6857
 2Z0  H5    H   HNH1  0   0.409  11.6930  52.1811  27.2252
 2Z0  HA1   H   HCH1  0   0.307  12.5672  49.3623  27.2723
 2Z0  HB21  H   HCH2  0   0.240   9.6846  50.3471  27.0293
 2Z0  HB31  H   HCH2  0   0.253  10.2325  48.6820  27.1509
 2Z0  HG21  H   HCH2  0   0.248  11.1673  49.1679  29.4360
 2Z0  HG31  H   HCH2  0   0.248  10.7305  50.8482  29.2211
 2Z0  HD2   H   HCH2  0   0.254   8.2833  50.0919  29.0495
 2Z0  HD3   H   HCH2  0   0.258   8.8447  48.5510  29.7066
 2Z0  HE    H   HNH1  0   0.427   9.8316  50.9372  31.1017
 2Z0  HH21  H   HNC2  0   0.430   7.7447  50.5798  33.8341
 2Z0  HH11  H   HNH2  0   0.433   6.6050  48.9971  32.5451
 2Z0  HH12  H   HNH2  0   0.443   7.0792  48.6918  30.9274
 2Z0  HH22  H   HNC2  0   0.411   9.1747  51.3150  33.2272
 2Z0  H11   H   HCH2  0   0.320  13.0960  50.5331  23.6852
 2Z0  H21   H   HCH2  0   0.319  12.9839  51.8646  24.8523

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  1.368  0.020  1.368
 2Z0  C1   C8A   aromatic  1.410  0.020  1.410
 2Z0  C1   H1    single    0.930  0.020  1.080
 2Z0  C2   C3    aromatic  1.410  0.020  1.410
 2Z0  C2   S     single    1.768  0.020  1.768
 2Z0  C3   C4    aromatic  1.366  0.020  1.366
 2Z0  C3   H3    single    0.930  0.020  1.080
 2Z0  C4   C4A   aromatic  1.415  0.020  1.415
 2Z0  C4   H4    single    0.930  0.020  1.080
 2Z0  C4A  C5    aromatic  1.426  0.020  1.426
 2Z0  C4A  C8A   aromatic  1.422  0.020  1.422
 2Z0  C5   C6    aromatic  1.373  0.020  1.373
 2Z0  C5   N     single    1.417  0.020  1.417
 2Z0  C6   C7    aromatic  1.409  0.020  1.409
 2Z0  C6   H6    single    0.930  0.020  1.080
 2Z0  C7   C8    aromatic  1.365  0.020  1.365
 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    1.447  0.020  1.447
 2Z0  N    CM2   single    1.448  0.020  1.448
 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    1.652  0.020  1.652
 2Z0  S    O2S   double    1.453  0.020  1.453
 2Z0  N1   CA    single    1.455  0.020  1.455
 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    1.340  0.020  1.340
 2Z0  CB   CG    single    1.524  0.020  1.524
 2Z0  CB   HB2   single    0.970  0.020  1.090
 2Z0  CB   HB3   single    0.970  0.020  1.090
 2Z0  CG   CD    single    1.504  0.020  1.504
 2Z0  CG   HG2   single    0.970  0.020  1.090
 2Z0  CG   HG3   single    0.970  0.020  1.090
 2Z0  CD   OE1   double    1.212  0.020  1.212
 2Z0  CD   OE2   single    1.320  0.020  1.320
 2Z0  OE2  HE2   single    0.850  0.020  0.980
 2Z0  N2   CA1   single    1.441  0.020  1.441
 2Z0  N2   H2    single    0.860  0.020  1.020
 2Z0  CA1  C9    single    1.529  0.020  1.529
 2Z0  CA1  HA2   single    0.970  0.020  1.090
 2Z0  CA1  HA3   single    0.970  0.020  1.090
 2Z0  C9   O1    double    1.216  0.020  1.216
 2Z0  C9   N3    single    1.351  0.020  1.351
 2Z0  N3   CA2   single    1.448  0.020  1.448
 2Z0  N3   H5    single    0.890  0.020  1.040
 2Z0  CA2  CC    single    1.519  0.020  1.519
 2Z0  CA2  CB1   single    1.536  0.020  1.536
 2Z0  CA2  HA1   single    0.970  0.020  1.090
 2Z0  CC   O2    double    1.204  0.020  1.204
 2Z0  CC   CE    single    1.516  0.020  1.516
 2Z0  CB1  CG1   single    1.519  0.020  1.519
 2Z0  CB1  HB21  single    0.970  0.020  1.090
 2Z0  CB1  HB31  single    0.970  0.020  1.090
 2Z0  CG1  CD1   single    1.520  0.020  1.520
 2Z0  CG1  HG21  single    0.970  0.020  1.090
 2Z0  CG1  HG31  single    0.970  0.020  1.090
 2Z0  CD1  NE    single    1.457  0.020  1.457
 2Z0  CD1  HD2   single    0.970  0.020  1.090
 2Z0  CD1  HD3   single    0.970  0.020  1.090
 2Z0  NE   CZ    single    1.324  0.020  1.324
 2Z0  NE   HE    single    0.860  0.020  1.020
 2Z0  CZ   NH1   single    1.326  0.020  1.326
 2Z0  CZ   NH2   double    1.330  0.020  1.330
 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    1.787  0.020  1.787

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   118.77  3.000
 2Z0  H1    C1   C2    121.33  3.000
 2Z0  C8A   C1   C2    119.89  3.000
 2Z0  S     C2   C3    119.27  3.000
 2Z0  S     C2   C1    118.97  3.000
 2Z0  C3    C2   C1    121.38  3.000
 2Z0  H3    C3   C4    119.82  3.000
 2Z0  H3    C3   C2    120.93  3.000
 2Z0  C4    C3   C2    119.25  3.000
 2Z0  H4    C4   C4A   120.10  3.000
 2Z0  H4    C4   C3    118.39  3.000
 2Z0  C4A   C4   C3    121.51  3.000
 2Z0  C8A   C4A  C5    119.01  3.000
 2Z0  C8A   C4A  C4    118.28  3.000
 2Z0  C5    C4A  C4    122.70  3.000
 2Z0  N     C5   C6    117.77  3.000
 2Z0  N     C5   C4A   123.35  3.000
 2Z0  C6    C5   C4A   118.86  3.000
 2Z0  H6    C6   C7    119.60  3.000
 2Z0  H6    C6   C5    118.41  3.000
 2Z0  C7    C6   C5    121.99  3.000
 2Z0  H7    C7   C8    120.31  3.000
 2Z0  H7    C7   C6    119.55  3.000
 2Z0  C8    C7   C6    120.14  3.000
 2Z0  H8    C8   C8A   119.18  3.000
 2Z0  H8    C8   C7    120.86  3.000
 2Z0  C8A   C8   C7    119.96  3.000
 2Z0  C8    C8A  C4A   120.03  3.000
 2Z0  C8    C8A  C1    120.33  3.000
 2Z0  C4A   C8A  C1    119.62  3.000
 2Z0  CM2   N    CM1   115.12  3.000
 2Z0  CM2   N    C5    117.18  3.000
 2Z0  CM1   N    C5    116.02  3.000
 2Z0  HM13  CM1  HM12  107.66  3.000
 2Z0  HM13  CM1  HM11  107.41  3.000
 2Z0  HM12  CM1  HM11  107.68  3.000
 2Z0  HM13  CM1  N     114.78  3.000
 2Z0  HM12  CM1  N     109.88  3.000
 2Z0  HM11  CM1  N     109.18  3.000
 2Z0  HM23  CM2  HM22  107.75  3.000
 2Z0  HM23  CM2  HM21  107.66  3.000
 2Z0  HM22  CM2  HM21  107.14  3.000
 2Z0  HM23  CM2  N     109.84  3.000
 2Z0  HM22  CM2  N     114.98  3.000
 2Z0  HM21  CM2  N     109.21  3.000
 2Z0  N1    S    O2S   106.81  3.000
 2Z0  O2S   S    O1S   120.70  3.000
 2Z0  N1    S    O1S   106.01  3.000
 2Z0  O2S   S    C2    109.03  3.000
 2Z0  N1    S    C2    104.23  3.000
 2Z0  O1S   S    C2    108.81  3.000
 2Z0  H     N1   CA    112.87  3.000
 2Z0  H     N1   S     111.48  3.000
 2Z0  CA    N1   S     118.47  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    112.06  3.000
 2Z0  CB    CA   N1    110.22  3.000
 2Z0  C     CA   N1    109.52  3.000
 2Z0  N2    C    O     122.58  3.000
 2Z0  N2    C    CA    115.16  3.000
 2Z0  O     C    CA    120.80  1.700
 2Z0  HB3   CB   HB2   105.87  3.000
 2Z0  HB3   CB   CG    106.95  3.000
 2Z0  HB2   CB   CG    111.31  3.000
 2Z0  HB3   CB   CA    108.00  3.000
 2Z0  HB2   CB   CA    110.09  3.000
 2Z0  CG    CB   CA    114.18  3.000
 2Z0  HG3   CG   HG2   105.18  3.000
 2Z0  HG3   CG   CD    109.16  3.000
 2Z0  HG2   CG   CD    106.31  3.000
 2Z0  HG3   CG   CB    110.59  3.000
 2Z0  HG2   CG   CB    108.58  3.000
 2Z0  CD    CG   CB    116.34  3.000
 2Z0  OE2   CD   OE1   122.88  3.000
 2Z0  OE2   CD   CG    111.87  3.000
 2Z0  OE1   CD   CG    125.23  3.000
 2Z0  HE2   OE2  CD    110.46  3.000
 2Z0  H2    N2   CA1   117.54  3.000
 2Z0  H2    N2   C     119.01  3.000
 2Z0  CA1   N2   C     121.15  3.000
 2Z0  HA3   CA1  HA2   107.06  3.000
 2Z0  HA3   CA1  C9    108.55  3.000
 2Z0  HA2   CA1  C9    112.10  3.000
 2Z0  HA3   CA1  N2    108.15  3.000
 2Z0  HA2   CA1  N2    110.73  3.000
 2Z0  C9    CA1  N2    110.11  3.000
 2Z0  N3    C9   O1    123.77  3.000
 2Z0  N3    C9   CA1   115.51  3.000
 2Z0  O1    C9   CA1   120.72  3.000
 2Z0  H5    N3   CA2   116.75  3.000
 2Z0  H5    N3   C9    117.61  3.000
 2Z0  CA2   N3   C9    122.08  3.000
 2Z0  HA1   CA2  CB1   108.40  3.000
 2Z0  HA1   CA2  CC    106.26  3.000
 2Z0  CB1   CA2  CC    112.70  3.000
 2Z0  HA1   CA2  N3    106.57  3.000
 2Z0  CB1   CA2  N3    112.38  3.000
 2Z0  CC    CA2  N3    110.14  3.000
 2Z0  CE    CC   CA2   117.99  3.000
 2Z0  CE    CC   O2    119.91  3.000
 2Z0  CA2   CC   O2    122.09  3.000
 2Z0  HB31  CB1  HB21  107.04  3.000
 2Z0  HB31  CB1  CG1   111.37  3.000
 2Z0  HB21  CB1  CG1   109.67  3.000
 2Z0  HB31  CB1  CA2   108.91  3.000
 2Z0  HB21  CB1  CA2   109.87  3.000
 2Z0  CG1   CB1  CA2   109.93  3.000
 2Z0  HG31  CG1  HG21  106.79  3.000
 2Z0  HG31  CG1  CD1   106.53  3.000
 2Z0  HG21  CG1  CD1   109.57  3.000
 2Z0  HG31  CG1  CB1   107.23  3.000
 2Z0  HG21  CG1  CB1   110.69  3.000
 2Z0  CD1   CG1  CB1   115.57  3.000
 2Z0  HD3   CD1  HD2   107.86  3.000
 2Z0  HD3   CD1  NE    110.10  3.000
 2Z0  HD2   CD1  NE    110.21  3.000
 2Z0  HD3   CD1  CG1   110.81  3.000
 2Z0  HD2   CD1  CG1   110.58  3.000
 2Z0  NE    CD1  CG1   107.29  3.000
 2Z0  HE    NE   CZ    117.12  3.000
 2Z0  HE    NE   CD1   116.21  3.000
 2Z0  CZ    NE   CD1   125.79  3.000
 2Z0  NH1   CZ   NH2   119.67  3.000
 2Z0  NH2   CZ   NE    119.27  3.000
 2Z0  NH1   CZ   NE    121.06  3.000
 2Z0  HH22  NH2  HH21  117.29  3.000
 2Z0  HH22  NH2  CZ    121.33  3.000
 2Z0  HH21  NH2  CZ    121.33  3.000
 2Z0  HH12  NH1  HH11  116.84  3.000
 2Z0  HH12  NH1  CZ    121.91  3.000
 2Z0  HH11  NH1  CZ    121.15  3.000
 2Z0  H21   CE   H11   109.18  3.000
 2Z0  H21   CE   CL1   107.75  3.000
 2Z0  H11   CE   CL1   108.20  3.000
 2Z0  CL1   CE   CC    111.45  3.000
 2Z0  H21   CE   CC    110.31  3.000
 2Z0  H11   CE   CC    109.87  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_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_41  H5    N3   C9   CA1     0.00   0.0  0
 2Z0  CONST_42  HE2   OE2  CD   CG    180.00   0.0  0
 2Z0  CONST_43  HH11  NH1  CZ   NE    180.00   0.0  0
 2Z0  CONST_44  HH12  NH1  CZ   NE      0.00   0.0  0
 2Z0  CONST_45  HH21  NH2  CZ   NE    180.00   0.0  0
 2Z0  CONST_46  HH22  NH2  CZ   NE      0.00   0.0  0
 2Z0  CONST_47  HE    NE   CZ   NH2     0.00   0.0  0
 2Z0  Var_01    O1S   S    C2   C1     25.62  30.0  2
 2Z0  Var_02    CA    N1   S    C2    -74.55  30.0  3
 2Z0  Var_03    HM11  CM1  N    C5   -163.42  30.0  3
 2Z0  Var_04    HM21  CM2  N    C5    157.93  30.0  3
 2Z0  Var_05    CD    CG   CB   CA     74.37  30.0  3
 2Z0  Var_06    C9    CA1  N2   C     -68.32  30.0  3
 2Z0  Var_07    OE1   CD   CG   CB      8.71  30.0  3
 2Z0  Var_08    O1    C9   CA1  N2    -36.29  30.0  3
 2Z0  Var_09    CL1   CE   CC   O2   -131.77  30.0  3
 2Z0  Var_10    CD1   CG1  CB1  CA2   173.56  30.0  3
 2Z0  Var_11    NE    CD1  CG1  CB1  -161.29  30.0  3
 2Z0  Var_12    CZ    NE   CD1  CG1  -167.22  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-2  HE2   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

