# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 05:05:59 2022
#   Inital geometry file: a 342 line input string
#   Ligand name: (2S,5S,17S,20S,21R)-21-amino-5-(4-benzoylbenzyl)-2-[4-(hex-5-ynoylamino)butyl]-20-hydroxy-17-(naphthalen-2-ylmethyl)-4,7,16,19-tetraoxo-22-phenyl-9,12-dioxa-3,6,15,18-tetraazadocosan-1-amide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCCOCCOCC(=O)N[C@@H](Cc4ccc(cc4)C(=O)c5ccccc5)C(=O)N[C@@H](CCCCNC(=O)CCCC#C)C(N)=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
 DGZ  DGZ  '(2S,5S,17S,20S,21R)-21-amino-5-(4-benzoylbenzyl)-2-[4-(hex-5-ynoylamino)butyl]-20-hydroxy-17-(naphthalen-2-ylmethyl)-4,7,16,19-tetraoxo-22-phenyl-9,12-dioxa-3,6,15,18-tetraazadocosan-1-amide (non-preferred name)'  ligand  141  74  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DGZ
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
 DGZ  C1    C  CSP1  0  -0.556  77.1603  65.0837  31.8188
 DGZ  N1    N  NH1   0  -0.640  83.4818  65.3705  29.3958
 DGZ  O1    O  O     0  -0.498  82.5349  64.6141  31.2895
 DGZ  C2    C  CSP   0   0.277  78.1778  65.2005  31.1881
 DGZ  N2    N  NH1   0  -0.654  89.7313  63.0538  28.1564
 DGZ  O2    O  O     0  -0.477  90.7369  61.0900  27.7369
 DGZ  N3    N  NH1   0  -0.659  91.8927  63.7096  29.8870
 DGZ  C4    C  CH2   0  -0.424  80.3327  66.4254  31.0777
 DGZ  N4    N  NH1   0  -0.625  88.7236  69.6679  31.2431
 DGZ  O4    O  O     0  -0.488  92.5089  64.4195  27.8311
 DGZ  C5    C  CH2   0  -0.600  81.6278  66.6180  30.3070
 DGZ  N5    N  NH1   0  -0.628  87.6555  71.8822  29.0491
 DGZ  O5    O  O2    0  -0.489  92.8480  66.0091  30.9972
 DGZ  C6    C  C     0   0.561  82.5740  65.4346  30.3815
 DGZ  N6    N  NH2   0  -0.780  83.1970  72.7978  29.8722
 DGZ  O6    O  O2    0  -0.484  90.8314  68.3556  32.9563
 DGZ  C7    C  CH2   0  -0.240  84.5611  64.4073  29.3885
 DGZ  N7    N  NH2   0  -0.820  90.5683  63.6327  25.5743
 DGZ  C8    C  CH2   0  -0.475  85.5373  64.6891  28.2579
 DGZ  O8    O  O     0  -0.478  86.3920  70.0241  28.7938
 DGZ  C9    C  CH2   0  -0.430  86.7384  63.7560  28.3169
 DGZ  O9    O  OH1   0  -0.648  84.5365  71.7569  27.5904
 DGZ  C10   C  CH2   0  -0.467  87.6814  63.9449  27.1359
 DGZ  O10   O  O     0  -0.486  88.8735  62.3924  24.7448
 DGZ  C11   C  CH1   0  -0.147  88.7865  62.8903  27.0731
 DGZ  C13   C  CH1   0  -0.142  91.6505  62.3297  29.5383
 DGZ  C14   C  CH2   0  -0.577  91.1995  61.5455  30.7932
 DGZ  C15   C  CR6   0   0.123  90.1466  62.2609  31.5935
 DGZ  C16   C  CR16  0  -0.286  88.8114  62.2811  31.1947
 DGZ  C17   C  CR16  0  -0.260  87.8896  63.0768  31.8553
 DGZ  C18   C  CR6   0  -0.066  88.2754  63.8430  32.9530
 DGZ  C19   C  C     0   0.353  87.3167  64.7348  33.6623
 DGZ  C20   C  CR6   0  -0.040  86.5182  65.6956  32.8564
 DGZ  C21   C  CR16  0  -0.261  85.3929  66.2947  33.4258
 DGZ  C22   C  CR16  0  -0.247  84.6858  67.2586  32.7276
 DGZ  C23   C  CR16  0  -0.257  85.1117  67.6593  31.4657
 DGZ  C24   C  CR16  0  -0.251  86.2330  67.0761  30.8960
 DGZ  C25   C  CR16  0  -0.282  86.9241  66.0879  31.5804
 DGZ  C26   C  CR16  0  -0.258  89.5861  63.7597  33.4103
 DGZ  C27   C  CR16  0  -0.320  90.5104  62.9863  32.7271
 DGZ  C29   C  CH2   0  -0.289  92.6544  66.0028  29.6101
 DGZ  C30   C  CH2   0  -0.221  91.7612  66.4170  31.8065
 DGZ  C31   C  CH2   0  -0.188  91.6258  67.9390  31.8706
 DGZ  C32   C  CH2   0  -0.184  89.4620  68.0208  32.9127
 DGZ  C33   C  CH2   0  -0.305  88.5812  69.2173  32.6092
 DGZ  C34   C  C     0   0.568  88.9181  70.9402  30.8751
 DGZ  C35   C  CH1   0  -0.200  88.8879  71.1878  29.3622
 DGZ  C36   C  CH2   0  -0.524  90.0975  72.0124  28.9219
 DGZ  C37   C  CR6   0   0.112  91.3791  71.2665  29.1672
 DGZ  C38   C  CR16  0  -0.300  91.7938  70.2678  28.2524
 DGZ  C39   C  CR16  0  -0.295  92.9333  69.5438  28.4649
 DGZ  C40   C  CR66  0   0.100  93.7274  69.7681  29.6137
 DGZ  C41   C  CR16  0  -0.309  94.8977  69.0211  29.8793
 DGZ  C42   C  CR16  0  -0.257  95.6299  69.2510  31.0126
 DGZ  C43   C  CR16  0  -0.257  95.2264  70.2433  31.9305
 DGZ  C44   C  CR16  0  -0.310  94.1018  70.9867  31.6942
 DGZ  C45   C  CR66  0   0.137  93.3236  70.7676  30.5339
 DGZ  C46   C  CR16  0  -0.371  92.1437  71.5040  30.2795
 DGZ  C48   C  CH1   0  -0.042  85.2449  72.1202  28.7421
 DGZ  C49   C  CH1   0  -0.130  84.4044  72.0133  30.0303
 DGZ  C50   C  CH2   0  -0.560  85.2495  72.3877  31.2674
 DGZ  C51   C  CR6   0   0.149  84.4879  72.2239  32.5502
 DGZ  C52   C  CR16  0  -0.319  83.7475  73.2683  33.1002
 DGZ  C53   C  CR16  0  -0.239  83.0171  73.0852  34.2681
 DGZ  C54   C  CR16  0  -0.269  83.0154  71.8512  34.9043
 DGZ  C55   C  CR16  0  -0.242  83.7542  70.8035  34.3685
 DGZ  C56   C  CR16  0  -0.311  84.4844  70.9932  33.2041
 DGZ  C57   C  C     0   0.490  89.4364  62.9304  25.6874
 DGZ  H1    H  H     0   0.275  76.2567  64.9774  32.3740
 DGZ  HN1   H  HNH1  0   0.398  83.4845  66.0923  28.6930
 DGZ  HN2   H  HNH1  0   0.411  89.6811  63.8753  28.7399
 DGZ  H3    H  HCH2  0   0.270  79.9379  64.4023  30.4075
 DGZ  H3A   H  HCH2  0   0.265  79.1957  65.6395  29.4165
 DGZ  HN3   H  HNH1  0   0.430  91.9287  63.9418  30.8675
 DGZ  H4    H  HCH2  0   0.245  79.7993  67.3771  31.1066
 DGZ  H4A   H  HCH2  0   0.238  80.5479  66.1579  32.1129
 DGZ  HN4   H  HNH1  0   0.405  88.5375  68.9925  30.5176
 DGZ  H5    H  HCH2  0   0.257  81.4195  66.8709  29.2636
 DGZ  H5A   H  HCH2  0   0.286  82.1620  67.4799  30.7202
 DGZ  HN5   H  HNH1  0   0.410  87.6432  72.8846  29.1683
 DGZ  HN6A  H  HNH2  0   0.340  83.4203  73.7871  29.8985
 DGZ  H7    H  HCH2  0   0.236  85.0899  64.4408  30.3454
 DGZ  H7A   H  HCH2  0   0.232  84.1618  63.3943  29.2823
 DGZ  HN7   H  HNH2  0   0.394  91.0329  63.6767  24.6817
 DGZ  HN7A  H  HNH2  0   0.423  91.0732  63.9855  26.3743
 DGZ  H8    H  HCH2  0   0.234  85.0270  64.5767  27.2962
 DGZ  H8A   H  HCH2  0   0.232  85.8770  65.7276  28.3135
 DGZ  H9    H  HCH2  0   0.236  87.2734  63.9200  29.2552
 DGZ  H9A   H  HCH2  0   0.225  86.3920  62.7174  28.3348
 DGZ  HO9   H  HOH1  0   0.442  84.2400  70.8452  27.6918
 DGZ  H10   H  HCH2  0   0.254  87.1052  63.8746  26.2108
 DGZ  H10A  H  HCH2  0   0.243  88.1236  64.9463  27.1531
 DGZ  H11   H  HCH1  0   0.270  88.3194  61.9043  27.1503
 DGZ  H13   H  HCH1  0   0.296  92.5780  61.8655  29.1903
 DGZ  H14   H  HCH2  0   0.289  90.8562  60.5613  30.4718
 DGZ  H14A  H  HCH2  0   0.287  92.0806  61.3819  31.4165
 DGZ  H16   H  HCR6  0   0.266  88.4856  61.6846  30.3518
 DGZ  H17   H  HCR6  0   0.282  86.8615  63.0970  31.5143
 DGZ  H21   H  HCR6  0   0.264  85.0671  66.0009  34.4151
 DGZ  H22   H  HCR6  0   0.266  83.8058  67.7077  33.1699
 DGZ  H23   H  HCR6  0   0.280  84.5698  68.4275  30.9283
 DGZ  H24   H  HCR6  0   0.269  86.5715  67.3902  29.9178
 DGZ  H25   H  HCR6  0   0.281  87.8009  65.6476  31.1233
 DGZ  H26   H  HCR6  0   0.266  89.8992  64.3296  34.2762
 DGZ  H27   H  HCR6  0   0.271  91.5373  62.9583  33.0746
 DGZ  H29   H  HCH2  0   0.259  91.8455  66.6696  29.2870
 DGZ  H29A  H  HCH2  0   0.273  93.5665  66.3626  29.1291
 DGZ  H30   H  HCH2  0   0.218  90.8257  65.9481  31.4751
 DGZ  H30A  H  HCH2  0   0.243  91.9729  66.0388  32.8092
 DGZ  H31   H  HCH2  0   0.205  91.2557  68.3401  30.9183
 DGZ  H31A  H  HCH2  0   0.235  92.6156  68.3686  32.0390
 DGZ  H32   H  HCH2  0   0.216  89.2555  67.2296  32.1858
 DGZ  H32A  H  HCH2  0   0.238  89.1739  67.6252  33.8916
 DGZ  H33   H  HCH2  0   0.260  88.8183  70.0438  33.2767
 DGZ  H33A  H  HCH2  0   0.247  87.5410  68.9345  32.7991
 DGZ  H35   H  HCH1  0   0.281  88.8880  70.2450  28.8120
 DGZ  H36   H  HCH2  0   0.271  89.9885  72.2319  27.8574
 DGZ  H36A  H  HCH2  0   0.262  90.1034  72.9660  29.4528
 DGZ  H38   H  HCR6  0   0.252  91.1970  70.0850  27.3661
 DGZ  H39   H  HCR6  0   0.255  93.2408  68.7884  27.7514
 DGZ  H41   H  HCR6  0   0.254  95.2063  68.2596  29.1725
 DGZ  H42   H  HCR6  0   0.256  96.5219  68.6707  31.2099
 DGZ  H43   H  HCR6  0   0.256  95.8129  70.4149  32.8237
 DGZ  H44   H  HCR6  0   0.253  93.7896  71.7478  32.3994
 DGZ  H46   H  HCR6  0   0.247  91.8440  72.2649  30.9910
 DGZ  H48   H  HCH1  0   0.250  85.5336  73.1688  28.6046
 DGZ  H49   H  HCH1  0   0.245  84.1005  70.9643  30.1382
 DGZ  H50   H  HCH2  0   0.260  86.1407  71.7595  31.3183
 DGZ  H50A  H  HCH2  0   0.248  85.5940  73.4211  31.1595
 DGZ  H52   H  HCR6  0   0.248  83.7507  74.2379  32.6160
 DGZ  H53   H  HCR6  0   0.251  82.4510  73.9097  34.6825
 DGZ  H54   H  HCR6  0   0.251  82.4478  71.7086  35.8148
 DGZ  H55   H  HCR6  0   0.250  83.7668  69.8391  34.8611
 DGZ  H56   H  HCR6  0   0.254  85.0705  70.1764  32.7981
 DGZ  C12   C  C     0   0.538  90.6649  62.1189  28.3908
 DGZ  C28   C  C     0   0.523  92.3598  64.6266  29.0277
 DGZ  C3    C  CH2   0  -0.574  79.4232  65.3649  30.4504
 DGZ  O3    O  O     0  -0.378  87.2333  64.7094  34.8731
 DGZ  C47   C  C     0   0.509  86.4884  71.2410  28.8658
 DGZ  O7    O  O     0  -0.487  89.0657  71.8711  31.6531
 DGZ  HN6   H  HNH2  0   0.354  82.5741  72.6307  30.6523

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
 DGZ  C1   C2    triple    1.203  0.020  1.203
 DGZ  N1   C6    single    1.342  0.020  1.342
 DGZ  N1   C7    single    1.447  0.020  1.447
 DGZ  O1   C6    double    1.225  0.020  1.225
 DGZ  C2   C3    single    1.457  0.020  1.457
 DGZ  N2   C11   single    1.447  0.020  1.447
 DGZ  N2   C12   single    1.342  0.020  1.342
 DGZ  O2   C12   double    1.221  0.020  1.221
 DGZ  C3   C4    single    1.532  0.020  1.532
 DGZ  N3   C13   single    1.444  0.020  1.444
 DGZ  N3   C28   single    1.341  0.020  1.341
 DGZ  O3   C19   double    1.214  0.020  1.214
 DGZ  C4   C5    single    1.519  0.020  1.519
 DGZ  N4   C33   single    1.446  0.020  1.446
 DGZ  N4   C34   single    1.339  0.020  1.339
 DGZ  O4   C28   double    1.224  0.020  1.224
 DGZ  C5   C6    single    1.517  0.020  1.517
 DGZ  N5   C35   single    1.449  0.020  1.449
 DGZ  N5   C47   single    1.344  0.020  1.344
 DGZ  O5   C29   single    1.401  0.020  1.401
 DGZ  O5   C30   single    1.415  0.020  1.415
 DGZ  N6   C49   single    1.449  0.020  1.449
 DGZ  O6   C31   single    1.408  0.020  1.408
 DGZ  O6   C32   single    1.410  0.020  1.410
 DGZ  C7   C8    single    1.520  0.020  1.520
 DGZ  N7   C57   single    1.337  0.020  1.337
 DGZ  O7   C34   double    1.222  0.020  1.222
 DGZ  C8   C9    single    1.522  0.020  1.522
 DGZ  O8   C47   double    1.223  0.020  1.223
 DGZ  C9   C10   single    1.523  0.020  1.523
 DGZ  O9   C48   single    1.400  0.020  1.400
 DGZ  C10  C11   single    1.529  0.020  1.529
 DGZ  O10  C57   double    1.223  0.020  1.223
 DGZ  C11  C57   single    1.531  0.020  1.531
 DGZ  C12  C13   single    1.527  0.020  1.527
 DGZ  C13  C14   single    1.547  0.020  1.547
 DGZ  C14  C15   single    1.504  0.020  1.504
 DGZ  C15  C16   aromatic  1.394  0.020  1.394
 DGZ  C15  C27   aromatic  1.394  0.020  1.394
 DGZ  C16  C17   aromatic  1.385  0.020  1.385
 DGZ  C17  C18   aromatic  1.393  0.020  1.393
 DGZ  C18  C19   single    1.489  0.020  1.489
 DGZ  C18  C26   aromatic  1.391  0.020  1.391
 DGZ  C19  C20   single    1.487  0.020  1.487
 DGZ  C20  C21   aromatic  1.396  0.020  1.396
 DGZ  C20  C25   aromatic  1.395  0.020  1.395
 DGZ  C21  C22   aromatic  1.384  0.020  1.384
 DGZ  C22  C23   aromatic  1.391  0.020  1.391
 DGZ  C23  C24   aromatic  1.386  0.020  1.386
 DGZ  C24  C25   aromatic  1.387  0.020  1.387
 DGZ  C26  C27   aromatic  1.385  0.020  1.385
 DGZ  C28  C29   single    1.523  0.020  1.523
 DGZ  C30  C31   single    1.529  0.020  1.529
 DGZ  C32  C33   single    1.516  0.020  1.516
 DGZ  C34  C35   single    1.533  0.020  1.533
 DGZ  C35  C36   single    1.529  0.020  1.529
 DGZ  C36  C37   single    1.503  0.020  1.503
 DGZ  C37  C38   aromatic  1.416  0.020  1.416
 DGZ  C37  C46   aromatic  1.371  0.020  1.371
 DGZ  C38  C39   aromatic  1.367  0.020  1.367
 DGZ  C39  C40   aromatic  1.414  0.020  1.414
 DGZ  C40  C41   aromatic  1.414  0.020  1.414
 DGZ  C40  C45   aromatic  1.417  0.020  1.417
 DGZ  C41  C42   aromatic  1.369  0.020  1.369
 DGZ  C42  C43   aromatic  1.411  0.020  1.411
 DGZ  C43  C44   aromatic  1.369  0.020  1.369
 DGZ  C44  C45   aromatic  1.414  0.020  1.414
 DGZ  C45  C46   aromatic  1.414  0.020  1.414
 DGZ  C47  C48   single    1.528  0.020  1.528
 DGZ  C48  C49   single    1.542  0.020  1.542
 DGZ  C49  C50   single    1.544  0.020  1.544
 DGZ  C50  C51   single    1.501  0.020  1.501
 DGZ  C51  C52   aromatic  1.393  0.020  1.393
 DGZ  C51  C56   aromatic  1.394  0.020  1.394
 DGZ  C52  C53   aromatic  1.390  0.020  1.390
 DGZ  C53  C54   aromatic  1.388  0.020  1.388
 DGZ  C54  C55   aromatic  1.389  0.020  1.389
 DGZ  C55  C56   aromatic  1.387  0.020  1.387
 DGZ  C1   H1    single    0.913  0.020  1.066
 DGZ  N1   HN1   single    0.868  0.020  1.013
 DGZ  N2   HN2   single    0.868  0.020  1.013
 DGZ  C3   H3    single    0.939  0.020  1.096
 DGZ  C3   H3A   single    0.939  0.020  1.096
 DGZ  N3   HN3   single    0.868  0.020  1.013
 DGZ  C4   H4    single    0.939  0.020  1.096
 DGZ  C4   H4A   single    0.939  0.020  1.096
 DGZ  N4   HN4   single    0.868  0.020  1.013
 DGZ  C5   H5    single    0.939  0.020  1.096
 DGZ  C5   H5A   single    0.939  0.020  1.096
 DGZ  N5   HN5   single    0.868  0.020  1.013
 DGZ  N6   HN6   single    0.868  0.020  1.013
 DGZ  N6   HN6A  single    0.868  0.020  1.013
 DGZ  C7   H7    single    0.939  0.020  1.096
 DGZ  C7   H7A   single    0.939  0.020  1.096
 DGZ  N7   HN7   single    0.868  0.020  1.013
 DGZ  N7   HN7A  single    0.868  0.020  1.013
 DGZ  C8   H8    single    0.939  0.020  1.096
 DGZ  C8   H8A   single    0.939  0.020  1.096
 DGZ  C9   H9    single    0.939  0.020  1.096
 DGZ  C9   H9A   single    0.939  0.020  1.096
 DGZ  O9   HO9   single    0.832  0.020  0.971
 DGZ  C10  H10   single    0.939  0.020  1.096
 DGZ  C10  H10A  single    0.939  0.020  1.096
 DGZ  C11  H11   single    0.939  0.020  1.096
 DGZ  C13  H13   single    0.939  0.020  1.096
 DGZ  C14  H14   single    0.939  0.020  1.096
 DGZ  C14  H14A  single    0.939  0.020  1.096
 DGZ  C16  H16   single    0.929  0.020  1.085
 DGZ  C17  H17   single    0.929  0.020  1.085
 DGZ  C21  H21   single    0.929  0.020  1.085
 DGZ  C22  H22   single    0.929  0.020  1.085
 DGZ  C23  H23   single    0.929  0.020  1.085
 DGZ  C24  H24   single    0.929  0.020  1.085
 DGZ  C25  H25   single    0.929  0.020  1.085
 DGZ  C26  H26   single    0.929  0.020  1.085
 DGZ  C27  H27   single    0.929  0.020  1.085
 DGZ  C29  H29   single    0.939  0.020  1.096
 DGZ  C29  H29A  single    0.939  0.020  1.096
 DGZ  C30  H30   single    0.939  0.020  1.096
 DGZ  C30  H30A  single    0.939  0.020  1.096
 DGZ  C31  H31   single    0.939  0.020  1.096
 DGZ  C31  H31A  single    0.939  0.020  1.096
 DGZ  C32  H32   single    0.939  0.020  1.096
 DGZ  C32  H32A  single    0.939  0.020  1.096
 DGZ  C33  H33   single    0.939  0.020  1.096
 DGZ  C33  H33A  single    0.939  0.020  1.096
 DGZ  C35  H35   single    0.939  0.020  1.096
 DGZ  C36  H36   single    0.939  0.020  1.096
 DGZ  C36  H36A  single    0.939  0.020  1.096
 DGZ  C38  H38   single    0.929  0.020  1.085
 DGZ  C39  H39   single    0.929  0.020  1.085
 DGZ  C41  H41   single    0.929  0.020  1.085
 DGZ  C42  H42   single    0.929  0.020  1.085
 DGZ  C43  H43   single    0.929  0.020  1.085
 DGZ  C44  H44   single    0.929  0.020  1.085
 DGZ  C46  H46   single    0.929  0.020  1.085
 DGZ  C48  H48   single    0.939  0.020  1.096
 DGZ  C49  H49   single    0.939  0.020  1.096
 DGZ  C50  H50   single    0.939  0.020  1.096
 DGZ  C50  H50A  single    0.939  0.020  1.096
 DGZ  C52  H52   single    0.929  0.020  1.085
 DGZ  C53  H53   single    0.929  0.020  1.085
 DGZ  C54  H54   single    0.929  0.020  1.085
 DGZ  C55  H55   single    0.929  0.020  1.085
 DGZ  C56  H56   single    0.929  0.020  1.085

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
 DGZ  H1    C1   C2   180.00  3.000
 DGZ  HN1   N1   C7   118.13  3.000
 DGZ  HN1   N1   C6   118.70  3.000
 DGZ  C7    N1   C6   122.71  3.000
 DGZ  C3    C2   C1   180.00  3.000
 DGZ  HN2   N2   C12  120.05  3.000
 DGZ  HN2   N2   C11  119.52  3.000
 DGZ  C12   N2   C11  120.43  3.000
 DGZ  HN3   N3   C28  116.96  3.000
 DGZ  HN3   N3   C13  117.45  3.000
 DGZ  C28   N3   C13  123.87  3.000
 DGZ  H4A   C4   H4   106.57  3.000
 DGZ  H4A   C4   C5   110.14  3.000
 DGZ  H4    C4   C5   108.63  3.000
 DGZ  H4A   C4   C3   109.64  3.000
 DGZ  H4    C4   C3   108.93  3.000
 DGZ  C5    C4   C3   112.72  3.000
 DGZ  HN4   N4   C34  117.75  3.000
 DGZ  HN4   N4   C33  116.93  3.000
 DGZ  C34   N4   C33  124.77  3.000
 DGZ  H5A   C5   H5   105.72  3.000
 DGZ  H5A   C5   C6   106.93  3.000
 DGZ  H5    C5   C6   110.24  3.000
 DGZ  H5A   C5   C4   108.92  3.000
 DGZ  H5    C5   C4   110.54  3.000
 DGZ  C6    C5   C4   114.07  3.000
 DGZ  HN5   N5   C47  118.63  3.000
 DGZ  HN5   N5   C35  117.44  3.000
 DGZ  C47   N5   C35  122.64  3.000
 DGZ  C30   O5   C29  117.49  3.000
 DGZ  C5    C6   O1   122.63  3.000
 DGZ  C5    C6   N1   115.04  3.000
 DGZ  O1    C6   N1   122.31  3.000
 DGZ  HN6A  N6   HN6  106.05  3.000
 DGZ  HN6A  N6   C49  109.99  3.000
 DGZ  HN6   N6   C49  109.84  3.000
 DGZ  C32   O6   C31  116.98  3.000
 DGZ  H7A   C7   H7   106.84  3.000
 DGZ  H7A   C7   C8   109.50  3.000
 DGZ  H7    C7   C8   109.54  3.000
 DGZ  H7A   C7   N1   110.17  3.000
 DGZ  H7    C7   N1   109.63  3.000
 DGZ  C8    C7   N1   111.07  3.000
 DGZ  HN7A  N7   HN7  117.14  3.000
 DGZ  HN7A  N7   C57  122.68  3.000
 DGZ  HN7   N7   C57  119.23  3.000
 DGZ  H8A   C8   H8   106.67  3.000
 DGZ  H8A   C8   C9   109.57  3.000
 DGZ  H8    C8   C9   109.81  3.000
 DGZ  H8A   C8   C7   109.73  3.000
 DGZ  H8    C8   C7   109.58  3.000
 DGZ  C9    C8   C7   111.37  3.000
 DGZ  H9A   C9   H9   106.46  3.000
 DGZ  H9A   C9   C10  109.04  3.000
 DGZ  H9    C9   C10  110.13  3.000
 DGZ  H9A   C9   C8   109.42  3.000
 DGZ  H9    C9   C8   109.12  3.000
 DGZ  C10   C9   C8   112.49  3.000
 DGZ  HO9   O9   C48  108.33  3.000
 DGZ  H10A  C10  H10  106.58  3.000
 DGZ  H10A  C10  C11  109.85  3.000
 DGZ  H10   C10  C11  107.59  3.000
 DGZ  H10A  C10  C9   110.57  3.000
 DGZ  H10   C10  C9   108.80  3.000
 DGZ  C11   C10  C9   113.19  3.000
 DGZ  H11   C11  C57  105.59  3.000
 DGZ  H11   C11  C10  108.07  3.000
 DGZ  C57   C11  C10  109.02  3.000
 DGZ  H11   C11  N2   109.15  3.000
 DGZ  C57   C11  N2   113.43  3.000
 DGZ  C10   C11  N2   111.31  3.000
 DGZ  H13   C13  C14  106.86  3.000
 DGZ  H13   C13  C12  104.45  3.000
 DGZ  C14   C13  C12  110.57  3.000
 DGZ  H13   C13  N3   109.89  3.000
 DGZ  C14   C13  N3   109.72  3.000
 DGZ  C12   C13  N3   114.94  3.000
 DGZ  H14A  C14  H14  106.68  3.000
 DGZ  H14A  C14  C15  109.43  3.000
 DGZ  H14   C14  C15  111.46  3.000
 DGZ  H14A  C14  C13  107.69  3.000
 DGZ  H14   C14  C13  108.07  3.000
 DGZ  C15   C14  C13  113.25  3.000
 DGZ  C27   C15  C16  118.37  3.000
 DGZ  C27   C15  C14  119.84  3.000
 DGZ  C16   C15  C14  121.70  3.000
 DGZ  H16   C16  C17  119.17  3.000
 DGZ  H16   C16  C15  120.20  3.000
 DGZ  C17   C16  C15  120.62  3.000
 DGZ  H17   C17  C18  120.04  3.000
 DGZ  H17   C17  C16  119.48  3.000
 DGZ  C18   C17  C16  120.49  3.000
 DGZ  C26   C18  C19  119.08  3.000
 DGZ  C26   C18  C17  119.15  3.000
 DGZ  C19   C18  C17  121.76  3.000
 DGZ  C20   C19  C18  118.34  3.000
 DGZ  C20   C19  O3   121.15  3.000
 DGZ  C18   C19  O3   120.45  3.000
 DGZ  C25   C20  C21  119.13  3.000
 DGZ  C25   C20  C19  121.41  3.000
 DGZ  C21   C20  C19  119.28  3.000
 DGZ  H21   C21  C22  119.75  3.000
 DGZ  H21   C21  C20  119.94  3.000
 DGZ  C22   C21  C20  120.31  3.000
 DGZ  H22   C22  C23  120.01  3.000
 DGZ  H22   C22  C21  119.87  3.000
 DGZ  C23   C22  C21  120.11  3.000
 DGZ  H23   C23  C24  119.95  3.000
 DGZ  H23   C23  C22  120.09  3.000
 DGZ  C24   C23  C22  119.96  3.000
 DGZ  H24   C24  C25  119.83  3.000
 DGZ  H24   C24  C23  120.16  3.000
 DGZ  C25   C24  C23  120.00  3.000
 DGZ  H25   C25  C24  119.02  3.000
 DGZ  H25   C25  C20  120.50  3.000
 DGZ  C24   C25  C20  120.45  3.000
 DGZ  H26   C26  C27  119.68  3.000
 DGZ  H26   C26  C18  120.26  3.000
 DGZ  C27   C26  C18  120.01  3.000
 DGZ  H27   C27  C26  119.22  3.000
 DGZ  H27   C27  C15  119.62  3.000
 DGZ  C26   C27  C15  121.15  3.000
 DGZ  H29A  C29  H29  106.61  3.000
 DGZ  H29A  C29  C28  106.91  3.000
 DGZ  H29   C29  C28  107.10  3.000
 DGZ  H29A  C29  O5   108.62  3.000
 DGZ  H29   C29  O5   113.01  3.000
 DGZ  C28   C29  O5   114.17  3.000
 DGZ  H30A  C30  H30  107.12  3.000
 DGZ  H30A  C30  C31  108.86  3.000
 DGZ  H30   C30  C31  111.24  3.000
 DGZ  H30A  C30  O5   106.04  3.000
 DGZ  H30   C30  O5   111.02  3.000
 DGZ  C31   C30  O5   112.26  3.000
 DGZ  H31A  C31  H31  107.20  3.000
 DGZ  H31A  C31  C30  108.52  3.000
 DGZ  H31   C31  C30  110.92  3.000
 DGZ  H31A  C31  O6   106.02  3.000
 DGZ  H31   C31  O6   111.75  3.000
 DGZ  C30   C31  O6   112.13  3.000
 DGZ  H32A  C32  H32  106.45  3.000
 DGZ  H32A  C32  C33  108.14  3.000
 DGZ  H32   C32  C33  109.15  3.000
 DGZ  H32A  C32  O6   108.29  3.000
 DGZ  H32   C32  O6   112.05  3.000
 DGZ  C33   C32  O6   112.51  3.000
 DGZ  H33A  C33  H33  107.27  3.000
 DGZ  H33A  C33  C32  108.27  3.000
 DGZ  H33   C33  C32  110.48  3.000
 DGZ  H33A  C33  N4   109.76  3.000
 DGZ  H33   C33  N4   108.74  3.000
 DGZ  C32   C33  N4   112.20  3.000
 DGZ  C35   C34  O7   120.50  3.000
 DGZ  C35   C34  N4   114.95  3.000
 DGZ  O7    C34  N4   124.51  3.000
 DGZ  H35   C35  C36  108.70  3.000
 DGZ  H35   C35  C34  110.97  3.000
 DGZ  C36   C35  C34  110.84  3.000
 DGZ  H35   C35  N5   107.76  3.000
 DGZ  C36   C35  N5   110.63  3.000
 DGZ  C34   C35  N5   107.90  3.000
 DGZ  H36A  C36  H36  107.40  3.000
 DGZ  H36A  C36  C37  110.46  3.000
 DGZ  H36   C36  C37  110.12  3.000
 DGZ  H36A  C36  C35  109.60  3.000
 DGZ  H36   C36  C35  108.06  3.000
 DGZ  C37   C36  C35  111.10  3.000
 DGZ  C46   C37  C38  118.88  3.000
 DGZ  C46   C37  C36  121.48  3.000
 DGZ  C38   C37  C36  119.62  3.000
 DGZ  H38   C38  C39  119.79  3.000
 DGZ  H38   C38  C37  119.06  3.000
 DGZ  C39   C38  C37  121.14  3.000
 DGZ  H39   C39  C40  119.08  3.000
 DGZ  H39   C39  C38  120.23  3.000
 DGZ  C40   C39  C38  120.69  3.000
 DGZ  C45   C40  C41  119.11  3.000
 DGZ  C45   C40  C39  118.64  3.000
 DGZ  C41   C40  C39  122.25  3.000
 DGZ  H41   C41  C42  120.38  3.000
 DGZ  H41   C41  C40  118.97  3.000
 DGZ  C42   C41  C40  120.64  3.000
 DGZ  H42   C42  C43  119.63  3.000
 DGZ  H42   C42  C41  120.12  3.000
 DGZ  C43   C42  C41  120.26  3.000
 DGZ  H43   C43  C44  120.11  3.000
 DGZ  H43   C43  C42  119.57  3.000
 DGZ  C44   C43  C42  120.32  3.000
 DGZ  H44   C44  C45  118.97  3.000
 DGZ  H44   C44  C43  120.39  3.000
 DGZ  C45   C44  C43  120.64  3.000
 DGZ  C46   C45  C44  121.74  3.000
 DGZ  C46   C45  C40  119.22  3.000
 DGZ  C44   C45  C40  119.03  3.000
 DGZ  H46   C46  C45  118.58  3.000
 DGZ  H46   C46  C37  120.00  3.000
 DGZ  C45   C46  C37  121.42  3.000
 DGZ  H48   C48  C49  108.34  3.000
 DGZ  H48   C48  C47  110.26  3.000
 DGZ  C49   C48  C47  109.64  3.000
 DGZ  H48   C48  O9   106.16  3.000
 DGZ  C49   C48  O9   113.17  3.000
 DGZ  C47   C48  O9   109.21  3.000
 DGZ  H49   C49  C50  107.73  3.000
 DGZ  H49   C49  C48  107.42  3.000
 DGZ  C50   C49  C48  110.74  3.000
 DGZ  H49   C49  N6   107.31  3.000
 DGZ  C50   C49  N6   114.34  3.000
 DGZ  C48   C49  N6   109.00  3.000
 DGZ  H50A  C50  H50  106.91  3.000
 DGZ  H50A  C50  C51  110.30  3.000
 DGZ  H50   C50  C51  108.16  3.000
 DGZ  H50A  C50  C49  108.80  3.000
 DGZ  H50   C50  C49  110.16  3.000
 DGZ  C51   C50  C49  112.37  3.000
 DGZ  C56   C51  C52  118.39  3.000
 DGZ  C56   C51  C50  119.91  3.000
 DGZ  C52   C51  C50  121.68  3.000
 DGZ  H52   C52  C53  119.67  3.000
 DGZ  H52   C52  C51  119.52  3.000
 DGZ  C53   C52  C51  120.81  3.000
 DGZ  H53   C53  C54  120.06  3.000
 DGZ  H53   C53  C52  119.75  3.000
 DGZ  C54   C53  C52  120.19  3.000
 DGZ  H54   C54  C55  120.26  3.000
 DGZ  H54   C54  C53  120.21  3.000
 DGZ  C55   C54  C53  119.53  3.000
 DGZ  H55   C55  C56  119.83  3.000
 DGZ  H55   C55  C54  120.15  3.000
 DGZ  C56   C55  C54  120.02  3.000
 DGZ  H56   C56  C55  119.72  3.000
 DGZ  H56   C56  C51  119.22  3.000
 DGZ  C55   C56  C51  121.05  3.000
 DGZ  C11   C57  O10  119.40  3.000
 DGZ  C11   C57  N7   116.72  3.000
 DGZ  O10   C57  N7   123.77  3.000
 DGZ  C13   C12  O2   118.72  3.000
 DGZ  C13   C12  N2   118.95  3.000
 DGZ  O2    C12  N2   122.30  3.000
 DGZ  C29   C28  O4   120.22  3.000
 DGZ  C29   C28  N3   116.13  3.000
 DGZ  O4    C28  N3   123.61  3.000
 DGZ  H3A   C3   H3   106.38  3.000
 DGZ  H3A   C3   C4   109.69  3.000
 DGZ  H3    C3   C4   110.27  3.000
 DGZ  H3A   C3   C2   109.23  3.000
 DGZ  H3    C3   C2   108.86  3.000
 DGZ  C4    C3   C2   112.24  3.000
 DGZ  C48   C47  O8   120.25  3.000
 DGZ  C48   C47  N5   116.31  3.000
 DGZ  O8    C47  N5   123.44  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
 DGZ  CONST_01  C18   C17  C16  C15     0.00   0.0  0
 DGZ  CONST_02  C18   C26  C27  C15     0.00   0.0  0
 DGZ  CONST_03  C26   C27  C15  C16     0.00   0.0  0
 DGZ  CONST_04  C26   C18  C17  C16     0.00   0.0  0
 DGZ  CONST_05  C27   C15  C16  C17     0.00   0.0  0
 DGZ  CONST_06  C27   C26  C18  C17     0.00   0.0  0
 DGZ  CONST_07  C23   C22  C21  C20     0.00   0.0  0
 DGZ  CONST_08  C23   C24  C25  C20     0.00   0.0  0
 DGZ  CONST_09  C24   C25  C20  C21     0.00   0.0  0
 DGZ  CONST_10  C24   C23  C22  C21     0.00   0.0  0
 DGZ  CONST_11  C25   C20  C21  C22     0.00   0.0  0
 DGZ  CONST_12  C25   C24  C23  C22     0.00   0.0  0
 DGZ  CONST_13  C40   C39  C38  C37     0.00   0.0  0
 DGZ  CONST_14  C40   C45  C46  C37     0.00   0.0  0
 DGZ  CONST_15  C44   C45  C46  C37   180.00   0.0  0
 DGZ  CONST_16  C45   C46  C37  C38     0.00   0.0  0
 DGZ  CONST_17  C41   C40  C39  C38   180.00   0.0  0
 DGZ  CONST_18  C45   C40  C39  C38     0.00   0.0  0
 DGZ  CONST_19  C46   C37  C38  C39     0.00   0.0  0
 DGZ  CONST_20  C42   C41  C40  C39   180.00   0.0  0
 DGZ  CONST_21  C44   C45  C40  C39   180.00   0.0  0
 DGZ  CONST_22  C46   C45  C40  C39     0.00   0.0  0
 DGZ  CONST_23  C43   C42  C41  C40     0.00   0.0  0
 DGZ  CONST_24  C43   C44  C45  C40     0.00   0.0  0
 DGZ  CONST_25  C44   C45  C40  C41     0.00   0.0  0
 DGZ  CONST_26  C46   C45  C40  C41   180.00   0.0  0
 DGZ  CONST_27  C44   C43  C42  C41     0.00   0.0  0
 DGZ  CONST_28  C45   C40  C41  C42     0.00   0.0  0
 DGZ  CONST_29  C45   C44  C43  C42     0.00   0.0  0
 DGZ  CONST_30  C46   C45  C44  C43   180.00   0.0  0
 DGZ  CONST_31  C54   C53  C52  C51     0.00   0.0  0
 DGZ  CONST_32  C54   C55  C56  C51     0.00   0.0  0
 DGZ  CONST_33  C55   C56  C51  C52     0.00   0.0  0
 DGZ  CONST_34  C55   C54  C53  C52     0.00   0.0  0
 DGZ  CONST_35  C56   C51  C52  C53     0.00   0.0  0
 DGZ  CONST_36  C56   C55  C54  C53     0.00   0.0  0
 DGZ  CONST_37  C17   C16  C15  C14   180.00   0.0  0
 DGZ  CONST_38  C26   C27  C15  C14   180.00   0.0  0
 DGZ  CONST_39  C19   C18  C17  C16   180.00   0.0  0
 DGZ  CONST_40  C27   C26  C18  C19   180.00   0.0  0
 DGZ  CONST_41  C22   C21  C20  C19   180.00   0.0  0
 DGZ  CONST_42  C24   C25  C20  C19   180.00   0.0  0
 DGZ  CONST_43  C39   C38  C37  C36   180.00   0.0  0
 DGZ  CONST_44  C45   C46  C37  C36   180.00   0.0  0
 DGZ  CONST_45  C53   C52  C51  C50   180.00   0.0  0
 DGZ  CONST_46  C55   C56  C51  C50   180.00   0.0  0
 DGZ  CONST_47  H17   C17  C16  C15   180.00   0.0  0
 DGZ  CONST_48  H26   C26  C27  C15   180.00   0.0  0
 DGZ  CONST_49  H27   C27  C15  C16   180.00   0.0  0
 DGZ  CONST_50  H16   C16  C17  C18   180.00   0.0  0
 DGZ  CONST_51  H22   C22  C21  C20   180.00   0.0  0
 DGZ  CONST_52  H24   C24  C25  C20   180.00   0.0  0
 DGZ  CONST_53  H25   C25  C20  C21   180.00   0.0  0
 DGZ  CONST_54  H23   C23  C22  C21   180.00   0.0  0
 DGZ  CONST_55  H21   C21  C22  C23   180.00   0.0  0
 DGZ  CONST_56  H39   C39  C38  C37   180.00   0.0  0
 DGZ  CONST_57  H46   C46  C37  C38   180.00   0.0  0
 DGZ  CONST_58  H41   C41  C40  C39     0.00   0.0  0
 DGZ  CONST_59  H38   C38  C39  C40   180.00   0.0  0
 DGZ  CONST_60  H42   C42  C41  C40   180.00   0.0  0
 DGZ  CONST_61  H44   C44  C45  C40   180.00   0.0  0
 DGZ  CONST_62  H43   C43  C42  C41   180.00   0.0  0
 DGZ  CONST_63  H53   C53  C52  C51   180.00   0.0  0
 DGZ  CONST_64  H55   C55  C56  C51   180.00   0.0  0
 DGZ  CONST_65  H56   C56  C51  C52   180.00   0.0  0
 DGZ  CONST_66  H54   C54  C53  C52   180.00   0.0  0
 DGZ  CONST_67  H52   C52  C53  C54   180.00   0.0  0
 DGZ  CONST_68  C7    N1   C6   O1      0.00   0.0  0
 DGZ  CONST_69  C11   N2   C12  O2      0.00   0.0  0
 DGZ  CONST_70  C13   N3   C28  O4      0.00   0.0  0
 DGZ  CONST_71  C7    N1   C6   C5    180.00   0.0  0
 DGZ  CONST_72  C33   N4   C34  O7      0.00   0.0  0
 DGZ  CONST_73  C35   N5   C47  O8      0.00   0.0  0
 DGZ  CONST_74  C13   C12  N2   C11   180.00   0.0  0
 DGZ  CONST_75  C29   C28  N3   C13   180.00   0.0  0
 DGZ  CONST_76  C35   C34  N4   C33   180.00   0.0  0
 DGZ  CONST_77  C48   C47  N5   C35   180.00   0.0  0
 DGZ  CONST_78  HN1   N1   C6   O1    180.00   0.0  0
 DGZ  CONST_79  HN2   N2   C12  O2    180.00   0.0  0
 DGZ  CONST_80  HN3   N3   C28  O4    180.00   0.0  0
 DGZ  CONST_81  HN4   N4   C34  O7    180.00   0.0  0
 DGZ  CONST_82  HN5   N5   C47  O8    180.00   0.0  0
 DGZ  CONST_83  HN7   N7   C57  O10     0.00   0.0  0
 DGZ  CONST_84  HN7A  N7   C57  O10   180.00   0.0  0
 DGZ  Var_01    C20   C19  C18  C17   -51.07  30.0  2
 DGZ  Var_02    C21   C20  C19  C18   163.99  30.0  2
 DGZ  Var_03    C16   C15  C14  C13    77.62  30.0  2
 DGZ  Var_04    C38   C37  C36  C35    80.03  30.0  2
 DGZ  Var_05    C52   C51  C50  C49   -90.53  30.0  2
 DGZ  Var_06    C4    C3   C2   C1     -6.52  30.0  3
 DGZ  Var_07    C4    C5   C6   N1    158.72  30.0  1
 DGZ  Var_08    C9    C8   C7   N1    175.03  30.0  3
 DGZ  Var_09    C5    C4   C3   C2   -179.30  30.0  3
 DGZ  Var_10    C6    C5   C4   C3    -68.60  30.0  3
 DGZ  Var_11    O5    C29  C28  N3     21.17  30.0  3
 DGZ  Var_12    O6    C32  C33  N4     70.53  30.0  2
 DGZ  Var_13    O6    C31  C30  O5   -162.29  30.0  3
 DGZ  Var_14    C8    C7   N1   C6   -172.21  30.0  3
 DGZ  Var_15    C10   C9   C8   C7    175.67  30.0  3
 DGZ  Var_16    C11   C10  C9   C8   -172.01  30.0  3
 DGZ  Var_17    C31   C30  O5   C29   -80.10  30.0  3
 DGZ  Var_18    C33   C32  O6   C31  -106.45  30.0  3
 DGZ  Var_19    C34   N4   C33  C32  -131.61  30.0  2

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
 DGZ  chir_01  C11  N2  C10  C57  negativ
 DGZ  chir_02  C13  N3  C12  C14  positiv
 DGZ  chir_03  C35  N5  C34  C36  positiv
 DGZ  chir_04  C48  O9  C47  C49  positiv
 DGZ  chir_05  C49  N6  C50  C48  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
 DGZ  plan-1   C14   0.020
 DGZ  plan-1   C15   0.020
 DGZ  plan-1   C16   0.020
 DGZ  plan-1   C17   0.020
 DGZ  plan-1   C18   0.020
 DGZ  plan-1   C19   0.020
 DGZ  plan-1   C26   0.020
 DGZ  plan-1   C27   0.020
 DGZ  plan-1   H16   0.020
 DGZ  plan-1   H17   0.020
 DGZ  plan-1   H26   0.020
 DGZ  plan-1   H27   0.020
 DGZ  plan-2   N5    0.020
 DGZ  plan-2   O8    0.020
 DGZ  plan-2   C35   0.020
 DGZ  plan-2   C48   0.020
 DGZ  plan-2   HN5   0.020
 DGZ  plan-2   C47   0.020
 DGZ  plan-3   C18   0.020
 DGZ  plan-3   C19   0.020
 DGZ  plan-3   C20   0.020
 DGZ  plan-3   O3    0.020
 DGZ  plan-4   C19   0.020
 DGZ  plan-4   C20   0.020
 DGZ  plan-4   C21   0.020
 DGZ  plan-4   C22   0.020
 DGZ  plan-4   C23   0.020
 DGZ  plan-4   C24   0.020
 DGZ  plan-4   C25   0.020
 DGZ  plan-4   H21   0.020
 DGZ  plan-4   H22   0.020
 DGZ  plan-4   H23   0.020
 DGZ  plan-4   H24   0.020
 DGZ  plan-4   H25   0.020
 DGZ  plan-5   C50   0.020
 DGZ  plan-5   C51   0.020
 DGZ  plan-5   C52   0.020
 DGZ  plan-5   C53   0.020
 DGZ  plan-5   C54   0.020
 DGZ  plan-5   C55   0.020
 DGZ  plan-5   C56   0.020
 DGZ  plan-5   H52   0.020
 DGZ  plan-5   H53   0.020
 DGZ  plan-5   H54   0.020
 DGZ  plan-5   H55   0.020
 DGZ  plan-5   H56   0.020
 DGZ  plan-6   C36   0.020
 DGZ  plan-6   C37   0.020
 DGZ  plan-6   C38   0.020
 DGZ  plan-6   C39   0.020
 DGZ  plan-6   C40   0.020
 DGZ  plan-6   C41   0.020
 DGZ  plan-6   C42   0.020
 DGZ  plan-6   C43   0.020
 DGZ  plan-6   C44   0.020
 DGZ  plan-6   C45   0.020
 DGZ  plan-6   C46   0.020
 DGZ  plan-6   H38   0.020
 DGZ  plan-6   H39   0.020
 DGZ  plan-6   H41   0.020
 DGZ  plan-6   H42   0.020
 DGZ  plan-6   H43   0.020
 DGZ  plan-6   H44   0.020
 DGZ  plan-6   H46   0.020
 DGZ  plan-7   N1    0.020
 DGZ  plan-7   O1    0.020
 DGZ  plan-7   C5    0.020
 DGZ  plan-7   C6    0.020
 DGZ  plan-7   C7    0.020
 DGZ  plan-7   HN1   0.020
 DGZ  plan-8   N4    0.020
 DGZ  plan-8   C33   0.020
 DGZ  plan-8   C34   0.020
 DGZ  plan-8   C35   0.020
 DGZ  plan-8   HN4   0.020
 DGZ  plan-8   O7    0.020
 DGZ  plan-9   N7    0.020
 DGZ  plan-9   O10   0.020
 DGZ  plan-9   C11   0.020
 DGZ  plan-9   C57   0.020
 DGZ  plan-9   HN7   0.020
 DGZ  plan-9   HN7A  0.020
 DGZ  plan-10  N2    0.020
 DGZ  plan-10  O2    0.020
 DGZ  plan-10  C11   0.020
 DGZ  plan-10  C13   0.020
 DGZ  plan-10  HN2   0.020
 DGZ  plan-10  C12   0.020
 DGZ  plan-11  N3    0.020
 DGZ  plan-11  O4    0.020
 DGZ  plan-11  C13   0.020
 DGZ  plan-11  C29   0.020
 DGZ  plan-11  HN3   0.020
 DGZ  plan-11  C28   0.020

