# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 06:40:08 2021
#   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  77  42  .  2022-09-22  2022-11-17
;
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  -0.611  10.6741  24.0289   -8.8124
 1Z0  C3    C  CH1   0  -0.148  11.3662  25.2524   -8.4244
 1Z0  C     C  C     0   0.579  11.5607  25.2439   -6.9138
 1Z0  O     O  O     0  -0.499  12.0445  24.2559   -6.3644
 1Z0  C'    C  CH2   0  -0.520  12.7552  25.3228   -9.0838
 1Z0  C1'   C  CR6   0   0.107  13.4982  26.5702   -8.6940
 1Z0  C2'   C  CR16  0  -0.310  13.2904  27.7610   -9.3880
 1Z0  C6'   C  CR16  0  -0.287  14.3570  26.5821   -7.5967
 1Z0  C3'   C  CR16  0  -0.241  13.9138  28.9360   -8.9909
 1Z0  C5'   C  CR16  0  -0.241  14.9824  27.7551   -7.1957
 1Z0  C4'   C  CR16  0  -0.265  14.7601  28.9370   -7.8896
 1Z0  C1    C  CH3   0  -0.534  10.1329  24.0821  -10.1614
 1Z0  N1    N  NR5   0  -0.466  11.2220  26.3194   -6.1973
 1Z0  CA    C  CR15  0  -0.180  11.4438  26.3010   -4.7576
 1Z0  C2    C  C     0   0.593  10.5992  25.2119   -4.1046
 1Z0  O1    O  O     0  -0.477   9.4176  25.0956   -4.3712
 1Z0  CB    C  CH2   0  -0.478  11.0060  27.6978   -4.2980
 1Z0  CG    C  CH2   0  -0.469  11.1664  28.5531   -5.5500
 1Z0  CD    C  CH2   0  -0.281  10.7341  27.6139   -6.6654
 1Z0  N2    N  NH1   0  -0.635  11.2507  24.4520   -3.2035
 1Z0  CA1   C  CH1   0  -0.235  10.6452  23.3532   -2.4839
 1Z0  CB1   C  CH2   0  -0.423  11.1463  22.0000   -2.9849
 1Z0  CG1   C  CH2   0  -0.480  10.6892  21.7536   -4.4225
 1Z0  CD1   C  CH2   0  -0.248  11.6291  20.8786   -5.2565
 1Z0  NE    N  NH1   0  -0.677  11.5588  21.3105   -6.6339
 1Z0  CZ    C  C     0   0.527  12.0502  20.5639   -7.6683
 1Z0  NH1   N  N     0  -0.731  12.2960  19.3096   -7.5271
 1Z0  NH2   N  NH2   0  -0.876  12.2523  21.3073   -8.8093
 1Z0  N5    N  N     0  -0.371   9.5409  25.6227   -0.9900
 1Z0  S5    S  S2    0   0.302  10.7948  25.2012    1.2337
 1Z0  C5    C  CR5   0  -0.054  10.3553  24.8173   -0.4049
 1Z0  C61   C  CR56  0   0.377   9.1935  26.6478   -0.1575
 1Z0  C62   C  CR56  0  -0.235   9.7847  26.5946    1.1183
 1Z0  C63   C  CR16  0  -0.281   9.5308  27.5641    2.0795
 1Z0  C64   C  CR6   0  -0.098   8.6704  28.5985    1.7438
 1Z0  C65   C  CR16  0  -0.254   8.0784  28.6601    0.4686
 1Z0  C66   C  CR16  0  -0.293   8.3306  27.6985   -0.4806
 1Z0  C11   C  C     0   0.547   8.3398  29.6746    2.7139
 1Z0  O11   O  O     0  -0.432   7.6012  30.5954    2.4619
 1Z0  O2    O  OH1   0  -0.592   8.9390  29.5179    3.8842
 1Z0  C4    C  C     0   0.418  10.9197  23.5824   -1.0082
 1Z0  H     H  HNH1  0   0.364   9.9037  23.8653   -8.1756
 1Z0  H3    H  HCH1  0   0.246  10.7918  26.1355   -8.7333
 1Z0  H'C1  H  HCH2  0   0.255  13.3141  24.4291   -8.8000
 1Z0  H'C2  H  HCH2  0   0.265  12.6323  25.2934  -10.1679
 1Z0  H2'   H  HCR6  0   0.251  12.6278  27.7706  -10.2466
 1Z0  H6'   H  HCR6  0   0.248  14.5360  25.6652   -7.0474
 1Z0  H3'   H  HCR6  0   0.254  13.7399  29.8509   -9.5429
 1Z0  H5'   H  HCR6  0   0.254  15.6468  27.7442   -6.3412
 1Z0  H4'   H  HCR6  0   0.254  15.2473  29.8519   -7.5776
 1Z0  H1C1  H  HCH3  0   0.246   9.5406  23.1858  -10.3394
 1Z0  H1C2  H  HCH3  0   0.215   9.4928  24.9547  -10.3427
 1Z0  H1C3  H  HCH3  0   0.234  10.9332  24.0951  -10.9002
 1Z0  HA    H  HCR5  0   0.275  12.5077  26.1475   -4.5516
 1Z0  HB2   H  HCH2  0   0.252   9.9602  27.6854   -3.9850
 1Z0  HB3   H  HCH2  0   0.267  11.6011  28.0447   -3.4551
 1Z0  HG2   H  HCH2  0   0.258  10.5655  29.4610   -5.5217
 1Z0  HG3   H  HCH2  0   0.245  12.2106  28.8391   -5.6930
 1Z0  HD2   H  HCH2  0   0.266  11.1718  27.8844   -7.6225
 1Z0  HD3   H  HCH2  0   0.251   9.6462  27.5982   -6.7735
 1Z0  H1    H  HNH1  0   0.403  12.2554  24.5310   -3.1577
 1Z0  HA1   H  HCH1  0   0.298   9.5640  23.4300   -2.6293
 1Z0  HB1   H  HCH2  0   0.234  12.2385  21.9847   -2.9236
 1Z0  HB21  H  HCH2  0   0.249  10.7894  21.2074   -2.3246
 1Z0  HG1   H  HCH2  0   0.238   9.6817  21.3318   -4.4230
 1Z0  HG21  H  HCH2  0   0.247  10.6060  22.7118   -4.9317
 1Z0  HD1   H  HCH2  0   0.206  12.6547  20.9566   -4.8697
 1Z0  HD21  H  HCH2  0   0.234  11.3569  19.8259   -5.1924
 1Z0  HE    H  HNH1  0   0.397  11.6820  22.3112   -6.7370
 1Z0  HH11  H  H     0   0.307  12.5982  18.9102   -8.4085
 1Z0  HH21  H  HNH2  0   0.375  12.2895  20.7924   -9.6734
 1Z0  HH22  H  HNH2  0   0.405  11.7568  22.1950   -8.8749
 1Z0  H63   H  HCR6  0   0.290   9.9937  27.5036    3.0543
 1Z0  H65   H  HCR6  0   0.276   7.4123  29.4783    0.2334
 1Z0  H66   H  HCR6  0   0.278   7.8756  27.7436   -1.4608
 1Z0  HO21  H  HOH1  0   0.491   8.6882  30.2351    4.4854
 1Z0  O3    O  O     0  -0.351  11.5733  22.8423   -0.3153

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    1.454  0.020  1.454
 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    1.458  0.020  1.458
 1Z0  N    H     single    0.860  0.020  0.860
 1Z0  C3   C     single    1.523  0.020  1.523
 1Z0  C3   C'    single    1.539  0.020  1.539
 1Z0  C3   H3    single    0.970  0.020  1.090
 1Z0  C    O     double    1.231  0.020  1.231
 1Z0  C'   C1'   single    1.503  0.020  1.503
 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  1.394  0.020  1.394
 1Z0  C1'  C6'   aromatic  1.394  0.020  1.394
 1Z0  C2'  C3'   aromatic  1.388  0.020  1.388
 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  1.388  0.020  1.388
 1Z0  C5'  H5'   single    0.930  0.020  1.080
 1Z0  C6'  H6'   single    0.930  0.020  1.080
 1Z0  N1   CA    single    1.457  0.020  1.457
 1Z0  N1   CD    single    1.460  0.020  1.460
 1Z0  CA   C2    single    1.525  0.020  1.525
 1Z0  CA   CB    single    1.521  0.033  1.521
 1Z0  CA   HA    single    0.970  0.020  0.970
 1Z0  C2   O1    double    1.217  0.020  1.217
 1Z0  CB   CG    single    1.525  0.020  1.525
 1Z0  CB   HB2   single    0.970  0.020  1.090
 1Z0  CB   HB3   single    0.970  0.020  1.090
 1Z0  CG   CD    single    1.521  0.020  1.521
 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    1.446  0.020  1.446
 1Z0  N2   H1    single    0.860  0.020  1.020
 1Z0  CA1  CB1   single    1.528  0.020  1.528
 1Z0  CA1  C4    single    1.518  0.020  1.518
 1Z0  CA1  HA1   single    0.970  0.020  1.090
 1Z0  CB1  CG1   single    1.529  0.020  1.529
 1Z0  CB1  HB1   single    0.970  0.020  1.090
 1Z0  CB1  HB21  single    0.970  0.020  1.090
 1Z0  CG1  CD1   single    1.531  0.020  1.531
 1Z0  CG1  HG1   single    0.970  0.020  1.090
 1Z0  CG1  HG21  single    0.970  0.020  1.090
 1Z0  CD1  NE    single    1.445  0.020  1.445
 1Z0  CD1  HD1   single    0.970  0.020  1.090
 1Z0  CD1  HD21  single    0.970  0.020  1.090
 1Z0  NE   CZ    single    1.367  0.020  1.367
 1Z0  NE   HE    single    0.890  0.020  1.040
 1Z0  CZ   NH1   double    1.286  0.020  1.286
 1Z0  CZ   NH2   single    1.377  0.020  1.377
 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  1.286  0.020  1.286
 1Z0  N5   C61   aromatic  1.365  0.020  1.365
 1Z0  S5   C5    aromatic  1.739  0.020  1.739
 1Z0  S5   C62   aromatic  1.725  0.020  1.725
 1Z0  C5   C4    single    1.486  0.020  1.486
 1Z0  C61  C62   aromatic  1.407  0.020  1.407
 1Z0  C61  C66   aromatic  1.398  0.020  1.398
 1Z0  C62  C63   aromatic  1.389  0.020  1.389
 1Z0  C63  C64   aromatic  1.387  0.020  1.387
 1Z0  C63  H63   single    0.930  0.020  1.080
 1Z0  C64  C65   aromatic  1.407  0.020  1.407
 1Z0  C64  C11   single    1.486  0.020  1.486
 1Z0  C65  C66   aromatic  1.374  0.020  1.374
 1Z0  C65  H65   single    0.930  0.020  1.080
 1Z0  C66  H66   single    0.930  0.020  1.080
 1Z0  C11  O11   double    1.207  0.020  1.207
 1Z0  C11  O2    single    1.324  0.020  1.324
 1Z0  O2   HO21  single    0.850  0.020  0.980
 1Z0  O3   C4    double    1.206  0.020  1.206
 1Z0  C    N1    single    1.336  0.020  1.336
 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    107.82  3.000
 1Z0  H     N    C3    109.22  3.000
 1Z0  C1    N    C3    113.12  3.000
 1Z0  H3    C3   C'    108.35  3.000
 1Z0  H3    C3   C     110.51  3.000
 1Z0  C'    C3   C     108.06  3.000
 1Z0  H3    C3   N     110.59  3.000
 1Z0  C'    C3   N     110.65  3.000
 1Z0  C     C3   N     108.65  3.000
 1Z0  N1    C    O     120.46  3.000
 1Z0  N1    C    C3    119.67  3.000
 1Z0  O     C    C3    119.86  3.000
 1Z0  H'C2  C'   H'C1  107.09  3.000
 1Z0  H'C2  C'   C1'   109.61  3.000
 1Z0  H'C1  C'   C1'   111.04  3.000
 1Z0  H'C2  C'   C3    108.83  3.000
 1Z0  H'C1  C'   C3    108.25  3.000
 1Z0  C1'   C'   C3    111.89  3.000
 1Z0  C6'   C1'  C2'   118.47  3.000
 1Z0  C6'   C1'  C'    121.05  3.000
 1Z0  C2'   C1'  C'    120.41  3.000
 1Z0  H2'   C2'  C3'   119.56  3.000
 1Z0  H2'   C2'  C1'   119.53  3.000
 1Z0  C3'   C2'  C1'   120.91  3.000
 1Z0  H6'   C6'  C5'   119.61  3.000
 1Z0  H6'   C6'  C1'   119.58  3.000
 1Z0  C5'   C6'  C1'   120.81  3.000
 1Z0  H3'   C3'  C4'   120.10  3.000
 1Z0  H3'   C3'  C2'   119.83  3.000
 1Z0  C4'   C3'  C2'   120.07  3.000
 1Z0  H5'   C5'  C4'   120.09  3.000
 1Z0  H5'   C5'  C6'   119.73  3.000
 1Z0  C4'   C5'  C6'   120.18  3.000
 1Z0  H4'   C4'  C5'   120.22  3.000
 1Z0  H4'   C4'  C3'   120.23  3.000
 1Z0  C5'   C4'  C3'   119.55  3.000
 1Z0  H1C3  C1   H1C2  107.88  3.000
 1Z0  H1C3  C1   H1C1  107.37  3.000
 1Z0  H1C2  C1   H1C1  108.07  3.000
 1Z0  H1C3  C1   N     110.86  3.000
 1Z0  H1C2  C1   N     113.54  3.000
 1Z0  H1C1  C1   N     108.90  3.000
 1Z0  CD    N1   CA    112.26  3.000
 1Z0  CD    N1   C     128.78  3.000
 1Z0  CA    N1   C     118.77  3.000
 1Z0  HA    CA   CB    109.00  3.000
 1Z0  HA    CA   C2    110.96  3.000
 1Z0  CB    CA   C2    111.34  3.000
 1Z0  HA    CA   N1    109.62  3.000
 1Z0  CB    CA   N1    103.95  3.000
 1Z0  C2    CA   N1    110.36  3.000
 1Z0  N2    C2   O1    124.22  3.000
 1Z0  N2    C2   CA    114.93  3.000
 1Z0  O1    C2   CA    120.81  3.000
 1Z0  HB3   CB   HB2   107.78  3.000
 1Z0  HB3   CB   CG    113.55  3.000
 1Z0  HB2   CB   CG    110.04  3.000
 1Z0  HB3   CB   CA    111.47  3.000
 1Z0  HB2   CB   CA    110.42  3.000
 1Z0  CG    CB   CA    103.57  3.000
 1Z0  HG3   CG   HG2   108.22  3.000
 1Z0  HG3   CG   CD    109.73  3.000
 1Z0  HG2   CG   CD    112.15  3.000
 1Z0  HG3   CG   CB    110.80  3.000
 1Z0  HG2   CG   CB    112.84  3.000
 1Z0  CD    CG   CB    103.06  3.000
 1Z0  HD3   CD   HD2   108.50  3.000
 1Z0  HD3   CD   CG    111.36  3.000
 1Z0  HD2   CD   CG    112.20  3.000
 1Z0  HD3   CD   N1    110.57  3.000
 1Z0  HD2   CD   N1    111.62  3.000
 1Z0  CG    CD   N1    102.55  3.000
 1Z0  H1    N2   CA1   116.99  3.000
 1Z0  H1    N2   C2    117.90  3.000
 1Z0  CA1   N2   C2    123.98  3.000
 1Z0  HA1   CA1  C4    107.30  3.000
 1Z0  HA1   CA1  CB1   110.05  3.000
 1Z0  C4    CA1  CB1   113.15  3.000
 1Z0  HA1   CA1  N2    107.12  3.000
 1Z0  C4    CA1  N2    107.05  3.000
 1Z0  CB1   CA1  N2    111.87  3.000
 1Z0  HB21  CB1  HB1   106.40  3.000
 1Z0  HB21  CB1  CG1   110.74  3.000
 1Z0  HB1   CB1  CG1   110.42  3.000
 1Z0  HB21  CB1  CA1   109.73  3.000
 1Z0  HB1   CB1  CA1   108.75  3.000
 1Z0  CG1   CB1  CA1   110.69  3.000
 1Z0  HG21  CG1  HG1   105.62  3.000
 1Z0  HG21  CG1  CD1   107.17  3.000
 1Z0  HG1   CG1  CD1   110.20  3.000
 1Z0  HG21  CG1  CB1   108.72  3.000
 1Z0  HG1   CG1  CB1   109.79  3.000
 1Z0  CD1   CG1  CB1   114.89  3.000
 1Z0  HD21  CD1  HD1   106.33  3.000
 1Z0  HD21  CD1  NE    109.43  3.000
 1Z0  HD1   CD1  NE    111.08  3.000
 1Z0  HD21  CD1  CG1   111.52  3.000
 1Z0  HD1   CD1  CG1   109.92  3.000
 1Z0  NE    CD1  CG1   108.57  3.000
 1Z0  HE    NE   CZ    114.74  3.000
 1Z0  HE    NE   CD1   112.71  3.000
 1Z0  CZ    NE   CD1   122.71  3.000
 1Z0  NH2   CZ   NH1   126.13  3.000
 1Z0  NH2   CZ   NE    112.64  3.000
 1Z0  NH1   CZ   NE    121.22  3.000
 1Z0  HH11  NH1  CZ    110.23  3.000
 1Z0  HH22  NH2  HH21  114.11  3.000
 1Z0  HH22  NH2  CZ    116.91  3.000
 1Z0  HH21  NH2  CZ    116.14  3.000
 1Z0  C61   N5   C5    110.72  3.000
 1Z0  C62   S5   C5     88.13  3.000
 1Z0  C4    C5   S5    118.04  3.000
 1Z0  C4    C5   N5    125.18  3.000
 1Z0  S5    C5   N5    116.77  3.000
 1Z0  C66   C61  C62   119.83  3.000
 1Z0  C66   C61  N5    125.49  3.000
 1Z0  C62   C61  N5    114.68  3.000
 1Z0  C63   C62  C61   121.63  3.000
 1Z0  C63   C62  S5    128.67  3.000
 1Z0  C61   C62  S5    109.71  3.000
 1Z0  H63   C63  C64   121.72  3.000
 1Z0  H63   C63  C62   120.46  3.000
 1Z0  C64   C63  C62   117.82  3.000
 1Z0  C11   C64  C65   117.79  3.000
 1Z0  C11   C64  C63   121.34  3.000
 1Z0  C65   C64  C63   120.86  3.000
 1Z0  H65   C65  C66   119.50  3.000
 1Z0  H65   C65  C64   119.31  3.000
 1Z0  C66   C65  C64   121.20  3.000
 1Z0  H66   C66  C65   121.30  3.000
 1Z0  H66   C66  C61   120.03  3.000
 1Z0  C65   C66  C61   118.67  3.000
 1Z0  O2    C11  O11   123.49  3.000
 1Z0  O2    C11  C64   112.99  3.000
 1Z0  O11   C11  C64   123.52  3.000
 1Z0  HO21  O2   C11   110.10  3.000
 1Z0  O3    C4   C5    118.85  3.000
 1Z0  O3    C4   CA1   124.30  3.000
 1Z0  C5    C4   CA1   116.84  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  HO21  O2   C11  C64   180.00   0.0  0
 1Z0  CONST_45  CA1   N2   C2   O1      0.00   0.0  0
 1Z0  CONST_48  HH11  NH1  CZ   NE    180.00   0.0  0
 1Z0  Var_01    CB    CG   CD   N1    -35.48  30.0  1
 1Z0  Var_02    CG    CD   N1   CA     21.14  30.0  1
 1Z0  Var_03    CD    CG   CB   CA     37.25  30.0  1
 1Z0  Var_04    C2'   C1'  C'   C3    -84.92  30.0  2
 1Z0  Var_05    N5    C5   C4   CA1     7.97  30.0  2
 1Z0  Var_06    O11   C11  C64  C63   179.68  30.0  2
 1Z0  Var_07    CD1   CG1  CB1  CA1   150.36  30.0  3
 1Z0  Var_08    NE    CD1  CG1  CB1  -147.93  30.0  3
 1Z0  Var_09    CZ    NE   CD1  CG1  -165.66  30.0  3
 1Z0  Var_10    H1C1  C1   N    C3   -173.81  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
 1Z0  plan-7  HO21  0.020

