# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 22 00:32:48 2020
#   Inital geometry file: a 188 line input string
#   Ligand name: N-methyl-D-phenylalanyl-N-[(2S)-5-carbamimidamido-1-(6-carboxy-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)c3sc4cc(ccc4n3)C(O)=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
 1Z0  1Z0  N-methyl-D-phenylalanyl-N-[(2S)-5-carbamimidamido-1-(6-carboxy-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-L-prolinamide  peptide  76  42  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_1Z0
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
 1Z0  N     N  NH1    0  -0.560   -4.9194   1.2340  -0.7463
 1Z0  C3    C  CH1    0  -0.204   -4.8736  -0.1475  -0.3516
 1Z0  C     C  C      0   0.556   -3.6053  -0.5025   0.4335
 1Z0  O     O  O      0  -0.497   -3.0371   0.3504   1.1083
 1Z0  C'    C  CH2    0  -0.538   -6.0916  -0.4942   0.5241
 1Z0  C1'   C  CR6    0   0.163   -7.3827  -0.3744  -0.2316
 1Z0  C2'   C  CR16   0  -0.312   -7.8580  -1.4467  -0.9831
 1Z0  C6'   C  CR16   0  -0.303   -8.1151   0.8093  -0.2244
 1Z0  C3'   C  CR16   0  -0.241   -9.0359  -1.3413  -1.7109
 1Z0  C5'   C  CR16   0  -0.245   -9.2963   0.9188  -0.9459
 1Z0  C4'   C  CR16   0  -0.273   -9.7598  -0.1562  -1.6939
 1Z0  C1    C  CH3    0  -0.542   -3.9358   1.6043  -1.7436
 1Z0  N1    N  NT     0  -0.456   -3.1707  -1.7718   0.3939
 1Z0  CA    C  CH1    0  -0.227   -1.9730  -2.1550   1.1175
 1Z0  C2    C  C      0   0.585   -0.7450  -1.5510   0.4395
 1Z0  O1    O  O      0  -0.474   -0.6786  -1.4381  -0.7720
 1Z0  CB    C  CH2    0  -0.468   -1.9702  -3.6854   1.0135
 1Z0  CG    C  CH2    0  -0.471   -2.6770  -3.9578  -0.3092
 1Z0  CD    C  CH2    0  -0.280   -3.7490  -2.8763  -0.3690
 1Z0  N2    N  NH1    0  -0.639    0.2475  -1.2042   1.2810
 1Z0  CA1   C  CH1    0  -0.211    1.4331  -0.5104   0.8512
 1Z0  CB1   C  CH2    0  -0.428    1.3629   0.9971   1.1745
 1Z0  CG1   C  CH2    0  -0.486    0.1498   1.6382   0.5199
 1Z0  CD1   C  CH2    0  -0.227   -0.0686   3.0856   0.9310
 1Z0  NE    N  NH1    0  -0.650   -1.3602   3.5142   0.4389
 1Z0  CZ    C  C      0   0.538   -1.7885   4.8022   0.6191
 1Z0  NH1   N  N      0  -0.707   -1.0026   5.6959   1.0915
 1Z0  NH2   N  NH2    0  -0.840   -3.1151   4.9824   0.2687
 1Z0  N5    N  N      0  -0.390    4.1191  -0.2503  -0.2542
 1Z0  S5    S  S2     0   0.286    5.4062  -1.3569   1.6958
 1Z0  C5    C  CR5    0  -0.074    3.9616  -0.8377   0.8815
 1Z0  C61   C  CR56   0   0.352    5.4447  -0.1613  -0.5754
 1Z0  C62   C  CR56   0  -0.227    6.3195  -0.7139   0.3785
 1Z0  C63   C  CR16   0  -0.320    7.6978  -0.6968   0.1999
 1Z0  C64   C  CR6    0  -0.108    8.2093  -0.1206  -0.9506
 1Z0  C65   C  CR16   0  -0.284    7.3350   0.4294  -1.9067
 1Z0  C66   C  CR16   0  -0.295    5.9693   0.4174  -1.7354
 1Z0  C11   C  C      0   0.413    9.7198  -0.0852  -1.1758
 1Z0  O11   O  O      0  -0.587   10.4242  -0.5745  -0.2740
 1Z0  O2    O  OC    -1  -0.586   10.1081   0.4289  -2.2403
 1Z0  C4    C  C      0   0.408    2.6543  -1.1069   1.5158
 1Z0  H     H  HNH1   0   0.339   -4.8348   1.8245   0.0719
 1Z0  H3    H  HCH1   0   0.261   -4.9206  -0.7498  -1.2638
 1Z0  H'C1  H  HCH2   0   0.266   -5.9860  -1.5104   0.9125
 1Z0  H'C2  H  HCH2   0   0.262   -6.0925   0.1708   1.3926
 1Z0  H2'   H  HCR6   0   0.243   -7.3035  -2.3790  -0.9956
 1Z0  H6'   H  HCR6   0   0.242   -7.7611   1.6518   0.3573
 1Z0  H3'   H  HCR6   0   0.252   -9.3899  -2.1860  -2.2882
 1Z0  H5'   H  HCR6   0   0.252   -9.8555   1.8457  -0.9267
 1Z0  H4'   H  HCR6   0   0.253  -10.6808  -0.0723  -2.2563
 1Z0  H1C1  H  HCH3   0   0.233   -4.0410   2.6637  -1.9816
 1Z0  H1C2  H  HCH3   0   0.202   -2.8906   1.4249  -1.4594
 1Z0  H1C3  H  HCH3   0   0.236   -4.1239   1.0522  -2.6662
 1Z0  HA    H  HCH1   0   0.285   -2.0307  -1.8292   2.1586
 1Z0  HB2   H  HCH2   0   0.265   -0.9670  -4.1066   1.0662
 1Z0  HB3   H  HCH2   0   0.261   -2.5430  -4.0962   1.8464
 1Z0  HG2   H  HCH2   0   0.249   -1.9855  -3.8463  -1.1437
 1Z0  HG3   H  HCH2   0   0.258   -3.1060  -4.9572  -0.3604
 1Z0  HD2   H  HCH2   0   0.244   -4.6792  -3.2156   0.0958
 1Z0  HD3   H  HCH2   0   0.260   -3.9731  -2.5851  -1.3948
 1Z0  H1    H  HNH1   0   0.401    0.0765  -1.2618   2.2733
 1Z0  HA1   H  HCH1   0   0.292    1.5278  -0.6305  -0.2291
 1Z0  HB1   H  HCH2   0   0.238    1.3129   1.1248   2.2604
 1Z0  HB21  H  HCH2   0   0.256    2.2831   1.4794   0.8382
 1Z0  HG1   H  HCH2   0   0.232    0.2317   1.5686  -0.5681
 1Z0  HG21  H  HCH2   0   0.252   -0.7391   1.0740   0.8037
 1Z0  HD1   H  HCH2   0   0.208   -0.0009   3.1789   2.0227
 1Z0  HD21  H  HCH2   0   0.229    0.7065   3.7304   0.5142
 1Z0  HE    H  HNH1   0   0.372   -2.0799   2.8092   0.5083
 1Z0  HH11  H  H      0   0.317   -1.4464   6.6070   1.0736
 1Z0  HH21  H  HNH2   0   0.377   -3.4317   4.4378  -0.5195
 1Z0  HH22  H  HNH2   0   0.385   -3.3996   5.9449   0.1766
 1Z0  H63   H  HCR6   0   0.266    8.3631  -1.1219   0.9389
 1Z0  H65   H  HCR6   0   0.256    7.7553   0.8725  -2.7987
 1Z0  H66   H  HCR6   0   0.266    5.3043   0.8431  -2.4756
 1Z0  O3    O  O      0  -0.358    2.6077  -1.7506   2.5374

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
 1Z0  C1   N     single    1.449  0.020  1.449
 1Z0  C1   H1C1  single    0.970  0.020  1.090
 1Z0  C1   H1C2  single    0.970  0.020  1.090
 1Z0  C1   H1C3  single    0.970  0.020  1.090
 1Z0  N    C3    single    1.438  0.020  1.438
 1Z0  N    H     single    0.860  0.020  0.860
 1Z0  C3   C     single    1.533  0.020  1.533
 1Z0  C3   C'    single    1.540  0.020  1.540
 1Z0  C3   H3    single    0.970  0.020  1.090
 1Z0  C    O     double    1.231  0.020  1.231
 1Z0  C'   C1'   single    1.501  0.020  1.501
 1Z0  C'   H'C1  single    0.970  0.020  1.090
 1Z0  C'   H'C2  single    0.970  0.020  1.090
 1Z0  C1'  C2'   aromatic  1.393  0.020  1.393
 1Z0  C1'  C6'   aromatic  1.392  0.020  1.392
 1Z0  C2'  C3'   aromatic  1.389  0.020  1.389
 1Z0  C2'  H2'   single    0.930  0.020  1.080
 1Z0  C3'  C4'   aromatic  1.389  0.020  1.389
 1Z0  C3'  H3'   single    0.930  0.020  1.080
 1Z0  C4'  C5'   aromatic  1.389  0.020  1.389
 1Z0  C4'  H4'   single    0.930  0.020  1.080
 1Z0  C5'  C6'   aromatic  1.389  0.020  1.389
 1Z0  C5'  H5'   single    0.930  0.020  1.080
 1Z0  C6'  H6'   single    0.930  0.020  1.080
 1Z0  N1   CA    single    1.451  0.020  1.451
 1Z0  N1   CD    single    1.462  0.020  1.462
 1Z0  CA   C2    single    1.527  0.020  1.527
 1Z0  CA   CB    single    1.521  0.033  1.521
 1Z0  CA   HA    single    0.970  0.020  0.970
 1Z0  C2   O1    double    1.219  0.020  1.219
 1Z0  CB   CG    single    1.524  0.020  1.524
 1Z0  CB   HB2   single    0.970  0.020  1.090
 1Z0  CB   HB3   single    0.970  0.020  1.090
 1Z0  CG   CD    single    1.524  0.020  1.524
 1Z0  CG   HG2   single    0.970  0.020  1.090
 1Z0  CG   HG3   single    0.970  0.020  1.090
 1Z0  CD   HD2   single    0.970  0.020  1.090
 1Z0  CD   HD3   single    0.970  0.020  1.090
 1Z0  N2   CA1   single    1.439  0.020  1.439
 1Z0  N2   H1    single    0.860  0.020  1.020
 1Z0  CA1  CB1   single    1.543  0.020  1.543
 1Z0  CA1  C4    single    1.513  0.020  1.513
 1Z0  CA1  HA1   single    0.970  0.020  1.090
 1Z0  CB1  CG1   single    1.520  0.020  1.520
 1Z0  CB1  HB1   single    0.970  0.020  1.090
 1Z0  CB1  HB21  single    0.970  0.020  1.090
 1Z0  CG1  CD1   single    1.520  0.020  1.520
 1Z0  CG1  HG1   single    0.970  0.020  1.090
 1Z0  CG1  HG21  single    0.970  0.020  1.090
 1Z0  CD1  NE    single    1.447  0.020  1.447
 1Z0  CD1  HD1   single    0.970  0.020  1.090
 1Z0  CD1  HD21  single    0.970  0.020  1.090
 1Z0  NE   CZ    single    1.369  0.020  1.369
 1Z0  NE   HE    single    0.890  0.020  1.040
 1Z0  CZ   NH1   double    1.280  0.020  1.280
 1Z0  CZ   NH2   single    1.384  0.020  1.384
 1Z0  NH1  HH11  single    0.890  0.020  1.040
 1Z0  NH2  HH21  single    0.890  0.020  1.040
 1Z0  NH2  HH22  single    0.890  0.020  1.040
 1Z0  N5   C5    aromatic  1.288  0.020  1.288
 1Z0  N5   C61   aromatic  1.367  0.020  1.367
 1Z0  S5   C5    aromatic  1.738  0.020  1.738
 1Z0  S5   C62   aromatic  1.727  0.020  1.727
 1Z0  C5   C4    single    1.478  0.020  1.478
 1Z0  C61  C62   aromatic  1.407  0.020  1.407
 1Z0  C61  C66   aromatic  1.398  0.020  1.398
 1Z0  C62  C63   aromatic  1.390  0.020  1.390
 1Z0  C63  C64   aromatic  1.385  0.020  1.385
 1Z0  C63  H63   single    0.930  0.020  1.080
 1Z0  C64  C65   aromatic  1.407  0.020  1.407
 1Z0  C64  C11   single    1.528  0.020  1.528
 1Z0  C65  C66   aromatic  1.376  0.020  1.376
 1Z0  C65  H65   single    0.930  0.020  1.080
 1Z0  C66  H66   single    0.930  0.020  1.080
 1Z0  C11  O11   deloc     1.245  0.020  1.245
 1Z0  C11  O2    deloc     1.244  0.020  1.244
 1Z0  O3   C4    double    1.208  0.020  1.208
 1Z0  C    N1    single    1.342  0.020  1.342
 1Z0  C2   N2    single    1.347  0.020  1.347

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
 1Z0  H     N    C1    110.52  3.000
 1Z0  H     N    C3    109.62  3.000
 1Z0  C1    N    C3    114.39  3.000
 1Z0  H3    C3   C'    108.43  3.000
 1Z0  H3    C3   C     109.57  3.000
 1Z0  C'    C3   C     108.12  3.000
 1Z0  H3    C3   N     107.38  3.000
 1Z0  C'    C3   N     110.33  3.000
 1Z0  C     C3   N     112.92  3.000
 1Z0  N1    C    O     121.57  3.000
 1Z0  N1    C    C3    118.14  3.000
 1Z0  O     C    C3    120.25  3.000
 1Z0  H'C2  C'   H'C1  106.45  3.000
 1Z0  H'C2  C'   C1'   110.52  3.000
 1Z0  H'C1  C'   C1'   109.65  3.000
 1Z0  H'C2  C'   C3    108.38  3.000
 1Z0  H'C1  C'   C3    109.57  3.000
 1Z0  C1'   C'   C3    112.10  3.000
 1Z0  C6'   C1'  C2'   118.55  3.000
 1Z0  C6'   C1'  C'    121.19  3.000
 1Z0  C2'   C1'  C'    120.25  3.000
 1Z0  H2'   C2'  C3'   119.52  3.000
 1Z0  H2'   C2'  C1'   119.56  3.000
 1Z0  C3'   C2'  C1'   120.91  3.000
 1Z0  H6'   C6'  C5'   119.72  3.000
 1Z0  H6'   C6'  C1'   119.48  3.000
 1Z0  C5'   C6'  C1'   120.79  3.000
 1Z0  H3'   C3'  C4'   120.12  3.000
 1Z0  H3'   C3'  C2'   119.84  3.000
 1Z0  C4'   C3'  C2'   120.03  3.000
 1Z0  H5'   C5'  C4'   119.99  3.000
 1Z0  H5'   C5'  C6'   119.84  3.000
 1Z0  C4'   C5'  C6'   120.17  3.000
 1Z0  H4'   C4'  C5'   120.24  3.000
 1Z0  H4'   C4'  C3'   120.22  3.000
 1Z0  C5'   C4'  C3'   119.54  3.000
 1Z0  H1C3  C1   H1C2  107.47  3.000
 1Z0  H1C3  C1   H1C1  106.87  3.000
 1Z0  H1C2  C1   H1C1  107.87  3.000
 1Z0  H1C3  C1   N     109.61  3.000
 1Z0  H1C2  C1   N     115.24  3.000
 1Z0  H1C1  C1   N     109.44  3.000
 1Z0  CD    N1   CA    112.79  3.000
 1Z0  CD    N1   C     127.00  3.000
 1Z0  CA    N1   C     120.15  3.000
 1Z0  HA    CA   CB    109.00  3.000
 1Z0  HA    CA   C2    110.34  3.000
 1Z0  CB    CA   C2    111.28  3.000
 1Z0  HA    CA   N1    110.67  3.000
 1Z0  CB    CA   N1    103.36  3.000
 1Z0  C2    CA   N1    109.75  3.000
 1Z0  N2    C2   O1    123.86  3.000
 1Z0  N2    C2   CA    114.65  3.000
 1Z0  O1    C2   CA    121.46  3.000
 1Z0  HB3   CB   HB2   107.51  3.000
 1Z0  HB3   CB   CG    110.59  3.000
 1Z0  HB2   CB   CG    113.57  3.000
 1Z0  HB3   CB   CA    108.84  3.000
 1Z0  HB2   CB   CA    112.59  3.000
 1Z0  CG    CB   CA    103.67  3.000
 1Z0  HG3   CG   HG2   107.94  3.000
 1Z0  HG3   CG   CD    111.86  3.000
 1Z0  HG2   CG   CD    110.11  3.000
 1Z0  HG3   CG   CB    112.80  3.000
 1Z0  HG2   CG   CB    110.61  3.000
 1Z0  CD    CG   CB    103.50  3.000
 1Z0  HD3   CD   HD2   107.94  3.000
 1Z0  HD3   CD   CG    111.80  3.000
 1Z0  HD2   CD   CG    111.19  3.000
 1Z0  HD3   CD   N1    111.77  3.000
 1Z0  HD2   CD   N1    110.43  3.000
 1Z0  CG    CD   N1    103.73  3.000
 1Z0  H1    N2   CA1   117.45  3.000
 1Z0  H1    N2   C2    118.37  3.000
 1Z0  CA1   N2   C2    123.00  3.000
 1Z0  HA1   CA1  C4    108.76  3.000
 1Z0  HA1   CA1  CB1   108.59  3.000
 1Z0  C4    CA1  CB1   109.26  3.000
 1Z0  HA1   CA1  N2    108.30  3.000
 1Z0  C4    CA1  N2    110.10  3.000
 1Z0  CB1   CA1  N2    111.76  3.000
 1Z0  HB21  CB1  HB1   107.01  3.000
 1Z0  HB21  CB1  CG1   110.70  3.000
 1Z0  HB1   CB1  CG1   109.97  3.000
 1Z0  HB21  CB1  CA1   109.18  3.000
 1Z0  HB1   CB1  CA1   108.90  3.000
 1Z0  CG1   CB1  CA1   110.98  3.000
 1Z0  HG21  CG1  HG1   106.69  3.000
 1Z0  HG21  CG1  CD1   107.77  3.000
 1Z0  HG1   CG1  CD1   109.90  3.000
 1Z0  HG21  CG1  CB1   108.67  3.000
 1Z0  HG1   CG1  CB1   109.99  3.000
 1Z0  CD1   CG1  CB1   113.56  3.000
 1Z0  HD21  CD1  HD1   106.61  3.000
 1Z0  HD21  CD1  NE    109.22  3.000
 1Z0  HD1   CD1  NE    111.59  3.000
 1Z0  HD21  CD1  CG1   110.94  3.000
 1Z0  HD1   CD1  CG1   109.93  3.000
 1Z0  NE    CD1  CG1   108.56  3.000
 1Z0  HE    NE   CZ    115.13  3.000
 1Z0  HE    NE   CD1   113.95  3.000
 1Z0  CZ    NE   CD1   120.87  3.000
 1Z0  NH2   CZ   NH1   126.22  3.000
 1Z0  NH2   CZ   NE    112.90  3.000
 1Z0  NH1   CZ   NE    120.87  3.000
 1Z0  HH11  NH1  CZ    110.62  3.000
 1Z0  HH22  NH2  HH21  110.82  3.000
 1Z0  HH22  NH2  CZ    114.71  3.000
 1Z0  HH21  NH2  CZ    115.36  3.000
 1Z0  C61   N5   C5    110.82  3.000
 1Z0  C62   S5   C5     88.34  3.000
 1Z0  C4    C5   S5    118.68  3.000
 1Z0  C4    C5   N5    124.72  3.000
 1Z0  S5    C5   N5    116.60  3.000
 1Z0  C66   C61  C62   119.44  3.000
 1Z0  C66   C61  N5    125.85  3.000
 1Z0  C62   C61  N5    114.71  3.000
 1Z0  C63   C62  C61   121.63  3.000
 1Z0  C63   C62  S5    128.83  3.000
 1Z0  C61   C62  S5    109.54  3.000
 1Z0  H63   C63  C64   120.27  3.000
 1Z0  H63   C63  C62   121.16  3.000
 1Z0  C64   C63  C62   118.57  3.000
 1Z0  C11   C64  C65   120.34  3.000
 1Z0  C11   C64  C63   119.82  3.000
 1Z0  C65   C64  C63   119.84  3.000
 1Z0  H65   C65  C66   119.48  3.000
 1Z0  H65   C65  C64   118.63  3.000
 1Z0  C66   C65  C64   121.90  3.000
 1Z0  H66   C66  C65   121.40  3.000
 1Z0  H66   C66  C61   119.97  3.000
 1Z0  C65   C66  C61   118.62  3.000
 1Z0  O2    C11  O11   127.28  3.000
 1Z0  O2    C11  C64   116.38  3.000
 1Z0  O11   C11  C64   116.35  3.000
 1Z0  O3    C4   C5    119.60  3.000
 1Z0  O3    C4   CA1   123.39  3.000
 1Z0  C5    C4   CA1   116.98  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
 1Z0  CONST_01  C4'   C3'  C2'  C1'     0.00   0.0  0
 1Z0  CONST_02  C4'   C5'  C6'  C1'     0.00   0.0  0
 1Z0  CONST_03  C5'   C6'  C1'  C2'     0.00   0.0  0
 1Z0  CONST_04  C5'   C4'  C3'  C2'     0.00   0.0  0
 1Z0  CONST_05  C3'   C2'  C1'  C6'     0.00   0.0  0
 1Z0  CONST_06  C3'   C4'  C5'  C6'     0.00   0.0  0
 1Z0  CONST_07  C62   S5   C5   N5      0.00   0.0  0
 1Z0  CONST_08  S5    C62  C61  N5      0.00   0.0  0
 1Z0  CONST_09  C63   C62  C61  N5    180.00   0.0  0
 1Z0  CONST_10  C65   C66  C61  N5    180.00   0.0  0
 1Z0  CONST_11  C61   N5   C5   S5      0.00   0.0  0
 1Z0  CONST_12  C66   C61  C62  S5    180.00   0.0  0
 1Z0  CONST_13  C64   C63  C62  S5    180.00   0.0  0
 1Z0  CONST_14  C62   C61  N5   C5      0.00   0.0  0
 1Z0  CONST_15  C66   C61  N5   C5    180.00   0.0  0
 1Z0  CONST_16  C61   C62  S5   C5      0.00   0.0  0
 1Z0  CONST_17  C63   C62  S5   C5    180.00   0.0  0
 1Z0  CONST_18  C64   C63  C62  C61     0.00   0.0  0
 1Z0  CONST_19  C64   C65  C66  C61     0.00   0.0  0
 1Z0  CONST_20  C65   C66  C61  C62     0.00   0.0  0
 1Z0  CONST_21  C65   C64  C63  C62     0.00   0.0  0
 1Z0  CONST_22  C66   C61  C62  C63     0.00   0.0  0
 1Z0  CONST_23  C66   C65  C64  C63     0.00   0.0  0
 1Z0  CONST_24  C3'   C2'  C1'  C'    180.00   0.0  0
 1Z0  CONST_25  C5'   C6'  C1'  C'    180.00   0.0  0
 1Z0  CONST_26  C4    C5   N5   C61   180.00   0.0  0
 1Z0  CONST_27  C4    C5   S5   C62   180.00   0.0  0
 1Z0  CONST_28  C11   C64  C63  C62   180.00   0.0  0
 1Z0  CONST_29  C11   C64  C65  C66   180.00   0.0  0
 1Z0  CONST_30  H3'   C3'  C2'  C1'   180.00   0.0  0
 1Z0  CONST_31  H5'   C5'  C6'  C1'   180.00   0.0  0
 1Z0  CONST_32  H6'   C6'  C1'  C2'   180.00   0.0  0
 1Z0  CONST_33  H4'   C4'  C3'  C2'   180.00   0.0  0
 1Z0  CONST_34  H2'   C2'  C1'  C6'   180.00   0.0  0
 1Z0  CONST_35  H66   C66  C61  N5      0.00   0.0  0
 1Z0  CONST_36  H63   C63  C62  S5      0.00   0.0  0
 1Z0  CONST_37  H65   C65  C66  C61   180.00   0.0  0
 1Z0  CONST_38  CA    N1   C    C3    180.00   0.0  0
 1Z0  CONST_39  CD    N1   C    C3      0.00   0.0  0
 1Z0  CONST_40  CA    N1   C    O       0.00   0.0  0
 1Z0  CONST_41  CD    N1   C    O     180.00   0.0  0
 1Z0  CONST_42  CA1   N2   C2   CA    180.00   0.0  0
 1Z0  CONST_43  H1    N2   C2   CA      0.00   0.0  0
 1Z0  CONST_44  CA1   N2   C2   O1      0.00   0.0  0
 1Z0  CONST_45  NH1   CZ   NE   CD1     0.00   0.0  0
 1Z0  CONST_46  NH2   CZ   NE   CD1   180.00   0.0  0
 1Z0  CONST_47  HH11  NH1  CZ   NE    180.00   0.0  0
 1Z0  CONST_49  HH22  NH2  CZ   NE    180.00   0.0  0
 1Z0  Var_01    CB    CG   CD   N1     28.91  30.0  1
 1Z0  Var_02    CG    CD   N1   CA    -10.80  30.0  1
 1Z0  Var_03    CD    CG   CB   CA    -36.27  30.0  1
 1Z0  Var_04    C2'   C1'  C'   C3     86.20  30.0  2
 1Z0  Var_05    N5    C5   C4   CA1    -7.14  30.0  2
 1Z0  Var_06    O11   C11  C64  C63    -1.05  30.0  2
 1Z0  Var_07    CD1   CG1  CB1  CA1   173.24  30.0  3
 1Z0  Var_08    NE    CD1  CG1  CB1  -170.21  30.0  3
 1Z0  Var_09    CZ    NE   CD1  CG1  -177.15  30.0  3
 1Z0  Var_10    H1C1  C1   N    C3   -179.92  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
 1Z0  chir_01  C3   N   C    C'  negativ
 1Z0  chir_02  CA   N1  CB   C2  negativ
 1Z0  chir_03  CA1  N2  CB1  C4  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
 1Z0  plan-1  C'    0.020
 1Z0  plan-1  C1'   0.020
 1Z0  plan-1  C2'   0.020
 1Z0  plan-1  C6'   0.020
 1Z0  plan-1  C3'   0.020
 1Z0  plan-1  C5'   0.020
 1Z0  plan-1  C4'   0.020
 1Z0  plan-1  H2'   0.020
 1Z0  plan-1  H6'   0.020
 1Z0  plan-1  H3'   0.020
 1Z0  plan-1  H5'   0.020
 1Z0  plan-1  H4'   0.020
 1Z0  plan-2  N5    0.020
 1Z0  plan-2  S5    0.020
 1Z0  plan-2  C5    0.020
 1Z0  plan-2  C61   0.020
 1Z0  plan-2  C62   0.020
 1Z0  plan-2  C63   0.020
 1Z0  plan-2  C64   0.020
 1Z0  plan-2  C65   0.020
 1Z0  plan-2  C66   0.020
 1Z0  plan-2  C11   0.020
 1Z0  plan-2  C4    0.020
 1Z0  plan-2  H63   0.020
 1Z0  plan-2  H65   0.020
 1Z0  plan-2  H66   0.020
 1Z0  plan-3  CA    0.020
 1Z0  plan-3  C2    0.020
 1Z0  plan-3  O1    0.020
 1Z0  plan-3  N2    0.020
 1Z0  plan-3  CA1   0.020
 1Z0  plan-3  H1    0.020
 1Z0  plan-4  C3    0.020
 1Z0  plan-4  C     0.020
 1Z0  plan-4  O     0.020
 1Z0  plan-4  N1    0.020
 1Z0  plan-4  CA    0.020
 1Z0  plan-4  CD    0.020
 1Z0  plan-5  CA1   0.020
 1Z0  plan-5  C5    0.020
 1Z0  plan-5  C4    0.020
 1Z0  plan-5  O3    0.020
 1Z0  plan-6  CD1   0.020
 1Z0  plan-6  NE    0.020
 1Z0  plan-6  CZ    0.020
 1Z0  plan-6  NH1   0.020
 1Z0  plan-6  NH2   0.020
 1Z0  plan-6  HE    0.020
 1Z0  plan-6  HH11  0.020
 1Z0  plan-6  HH21  0.020
 1Z0  plan-6  HH22  0.020
 1Z0  plan-7  C64   0.020
 1Z0  plan-7  C11   0.020
 1Z0  plan-7  O11   0.020
 1Z0  plan-7  O2    0.020

