# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Aug  5 16:56:47 2022
#   Inital geometry file: a 241 line input string
#   Ligand name: (1-methylcyclopropyl)methyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OCC7(C)CC7)nc2c1
#
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
 ZKA  ZKA  "(1-methylcyclopropyl)methyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate"  ligand  104  54  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ZKA
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
 ZKA  C10   C  C     0   0.563  -12.7977  14.5199  14.5716
 ZKA  C17   C  CH2   0  -0.159  -13.3745  17.3276  10.4063
 ZKA  C21   C  CR6   0   0.467  -11.0096  18.9565  16.5641
 ZKA  C24   C  CR66  0   0.181   -9.5580  21.1247  17.0781
 ZKA  C26   C  CR6   0   0.134  -10.6384  19.8619  15.5071
 ZKA  C28   C  CR6   0   0.390   -8.8060  21.5869  19.7324
 ZKA  C01   C  CH1   0  -0.178  -11.0192  15.0882  16.1041
 ZKA  C02   C  CH2   0  -0.508  -10.9855  15.9453  17.3749
 ZKA  C03   C  CH1   0  -0.039  -12.1201  16.9357  17.1583
 ZKA  C04   C  CH2   0  -0.284  -13.1885  16.0809  16.5066
 ZKA  C06   C  C     0   0.559  -10.6517  13.6366  16.3807
 ZKA  C09   C  CT    0   0.044   -9.1879  11.8078  15.8250
 ZKA  C11   C  CH1   0  -0.153  -14.2761  14.5325  14.1713
 ZKA  C18   C  CH2   0  -0.478  -14.8603  13.1331  14.3797
 ZKA  C19   C  CH2   0  -0.463  -14.8961  12.7040  15.8448
 ZKA  C23   C  CR66  0   0.277   -9.9304  20.2268  18.0966
 ZKA  C27   C  CR16  0  -0.457   -9.5481  20.4654  19.4293
 ZKA  C29   C  CR16  0  -0.335   -8.4252  22.4884  18.7087
 ZKA  C30   C  CR16  0  -0.293   -8.7935  22.2600  17.4135
 ZKA  C32   C  CH3   0  -0.438   -8.7488  21.0766  22.0438
 ZKA  C33   C  CH3   0  -0.728  -11.0627  19.6029  14.0991
 ZKA  C34   C  C     0   0.618   -8.6157  11.2037  17.0658
 ZKA  C40   C  CT    0  -0.286   -7.8801  13.1562  20.4207
 ZKA  C41   C  CH2   0  -0.464   -6.9509  14.2934  20.1048
 ZKA  C42   C  CH2   0  -0.461   -6.7775  13.5247  21.3705
 ZKA  C43   C  CH3   0  -0.650   -9.3218  13.4128  20.7792
 ZKA  C44   C  CH1   0  -0.290  -10.1091  10.9704  14.9307
 ZKA  C45   C  C1    0  -0.204  -10.6352   9.6350  15.2736
 ZKA  C46   C  C1    0  -0.201  -11.9324   9.3184  15.2863
 ZKA  C47   C  CH2   0  -0.500  -13.0986  10.2229  15.0315
 ZKA  C48   C  CH2   0  -0.425  -14.0346  10.3081  16.2392
 ZKA  C49   C  CH2   0  -0.471   -8.7039  11.2301  14.5217
 ZKA  C50   C  CH2   0  -0.431  -15.2453  11.2220  16.0464
 ZKA  C51   C  CT    0  -0.061  -13.2228  17.0594   8.9383
 ZKA  C52   C  CH2   0  -0.488  -13.3396  18.2561   8.0416
 ZKA  C53   C  CH2   0  -0.476  -14.4352  17.2317   8.0728
 ZKA  C54   C  CH3   0  -0.661  -12.2227  15.9881   8.5762
 ZKA  N05   N  NT    0  -0.469  -12.4113  15.1662  15.6812
 ZKA  N08   N  NH1   0  -0.689   -9.4786  13.2034  15.8601
 ZKA  N13   N  NH1   0  -0.672  -14.3883  14.8914  12.7773
 ZKA  N22   N  N     0  -0.469  -10.6667  19.1255  17.7980
 ZKA  N25   N  N     0  -0.397   -9.9279  20.9099  15.7902
 ZKA  N35   N  NC1   0  -0.840   -8.3640  12.1032  18.0691
 ZKA  O07   O  O     0  -0.445  -11.3627  12.9237  17.0620
 ZKA  O12   O  O     0  -0.490  -11.9969  13.8817  13.8998
 ZKA  O15   O  O2    0  -0.479  -13.9242  16.1512  11.0127
 ZKA  O16   O  O     0  -0.511  -13.4581  16.9300  13.0771
 ZKA  O20   O  O2    0  -0.472  -11.7530  17.9203  16.1893
 ZKA  O31   O  O2    0  -0.462   -8.3948  21.9191  20.9646
 ZKA  O36   O  O     0  -0.437   -8.3723  10.0232  17.1821
 ZKA  O38   O  OS    0  -0.635   -8.3637  10.5746  20.1145
 ZKA  O39   O  OS    0  -0.639   -6.1935  11.4622  19.2710
 ZKA  S37   S  S     0   1.414   -7.6121  11.6608  19.5145
 ZKA  H172  H  HCH2  0   0.238  -12.4039  17.5596  10.8521
 ZKA  H171  H  HCH2  0   0.233  -14.0412  18.1761  10.5825
 ZKA  H011  H  HCH1  0   0.289  -10.3674  15.5121  15.3342
 ZKA  H021  H  HCH2  0   0.281  -11.2190  15.3413  18.2544
 ZKA  H022  H  HCH2  0   0.288  -10.0164  16.4125  17.5382
 ZKA  H031  H  HCH1  0   0.288  -12.4636  17.4109  18.0774
 ZKA  H041  H  HCH2  0   0.279  -13.8821  16.6744  15.9146
 ZKA  H042  H  HCH2  0   0.267  -13.7552  15.5488  17.2747
 ZKA  H111  H  HCH1  0   0.272  -14.8508  15.2387  14.7742
 ZKA  H182  H  HCH2  0   0.257  -15.8786  13.1269  13.9813
 ZKA  H181  H  HCH2  0   0.244  -14.2879  12.4236  13.7777
 ZKA  H192  H  HCH2  0   0.241  -13.9371  12.9092  16.3283
 ZKA  H191  H  HCH2  0   0.236  -15.6265  13.3313  16.3623
 ZKA  H271  H  HCR6  0   0.282   -9.8580  19.7527  20.1816
 ZKA  H291  H  HCR6  0   0.270   -7.8400  23.3609  18.9699
 ZKA  H301  H  HCR6  0   0.266   -8.5073  22.9480  16.6283
 ZKA  H321  H  HCH3  0   0.263   -8.3256  21.5260  22.9384
 ZKA  H322  H  HCH3  0   0.231   -9.8327  21.0038  22.1627
 ZKA  H323  H  HCH3  0   0.231   -8.3386  20.0704  21.9256
 ZKA  H332  H  HCH3  0   0.253  -10.6811  20.3870  13.4495
 ZKA  H331  H  HCH3  0   0.254  -10.6900  18.6423  13.7394
 ZKA  H333  H  HCH3  0   0.255  -12.1496  19.5758  14.0087
 ZKA  H412  H  HCH2  0   0.286   -6.2064  14.1659  19.3296
 ZKA  H411  H  HCH2  0   0.286   -7.3935  15.2804  20.1451
 ZKA  H421  H  HCH2  0   0.287   -7.1012  13.9692  22.3025
 ZKA  H422  H  HCH2  0   0.285   -5.9144  12.8786  21.4573
 ZKA  H431  H  HCH3  0   0.258   -9.3817  14.3358  21.3546
 ZKA  H433  H  HCH3  0   0.255   -9.9466  13.5344  19.8942
 ZKA  H432  H  HCH3  0   0.257   -9.7319  12.6112  21.3910
 ZKA  H441  H  HCH1  0   0.300  -10.8234  11.6211  14.4425
 ZKA  H451  H  H     0   0.241   -9.9139   8.8584  15.4933
 ZKA  H461  H  H     0   0.234  -12.1886   8.2887  15.5212
 ZKA  H471  H  HCH2  0   0.235  -12.7604  11.2210  14.7558
 ZKA  H472  H  HCH2  0   0.230  -13.6671   9.8421  14.1755
 ZKA  H481  H  HCH2  0   0.223  -14.3862   9.3021  16.4868
 ZKA  H482  H  HCH2  0   0.218  -13.4661  10.6540  17.1075
 ZKA  H491  H  HCH2  0   0.281   -7.9877  10.4214  14.5917
 ZKA  H492  H  HCH2  0   0.285   -8.5236  11.9307  13.7159
 ZKA  H502  H  HCH2  0   0.233  -15.8788  11.1225  16.9307
 ZKA  H501  H  HCH2  0   0.219  -15.8495  10.8626  15.2066
 ZKA  H522  H  HCH2  0   0.252  -12.6967  18.2929   7.1710
 ZKA  H521  H  HCH2  0   0.250  -13.5328  19.2239   8.4889
 ZKA  H532  H  HCH2  0   0.249  -15.3729  17.5022   8.5431
 ZKA  H531  H  HCH2  0   0.249  -14.5400  16.5719   7.2205
 ZKA  H541  H  HCH3  0   0.226  -11.2344  16.2234   8.9769
 ZKA  H543  H  HCH3  0   0.230  -12.5179  15.0129   8.9657
 ZKA  H542  H  HCH3  0   0.231  -12.1275  15.8936   7.4941
 ZKA  H081  H  HNH1  0   0.413   -8.9593  13.8131  15.2455
 ZKA  H131  H  HNH1  0   0.403  -14.5999  14.1680  12.1070
 ZKA  H351  H  HNC1  0   0.453   -8.3948  13.0959  17.8616
 ZKA  C14   C  C     0   0.762  -13.8848  16.0627  12.3399

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
 ZKA  C53  C52   single    1.500  0.020  1.500
 ZKA  C53  C51   single    1.500  0.020  1.500
 ZKA  C52  C51   single    1.500  0.020  1.500
 ZKA  C54  C51   single    1.510  0.020  1.510
 ZKA  C51  C17   single    1.500  0.020  1.500
 ZKA  C17  O15   single    1.433  0.020  1.433
 ZKA  O15  C14   single    1.331  0.020  1.331
 ZKA  C14  N13   single    1.348  0.020  1.348
 ZKA  C14  O16   double    1.216  0.020  1.216
 ZKA  N13  C11   single    1.444  0.020  1.444
 ZKA  C33  C26   single    1.493  0.020  1.493
 ZKA  O12  C10   double    1.225  0.020  1.225
 ZKA  C11  C18   single    1.531  0.020  1.531
 ZKA  C11  C10   single    1.532  0.020  1.532
 ZKA  C49  C44   single    1.486  0.020  1.486
 ZKA  C49  C09   single    1.506  0.020  1.506
 ZKA  C18  C19   single    1.527  0.020  1.527
 ZKA  C10  N05   single    1.341  0.020  1.341
 ZKA  C44  C45   single    1.476  0.020  1.476
 ZKA  C44  C09   single    1.533  0.020  1.533
 ZKA  C45  C46   double    1.335  0.020  1.335
 ZKA  C26  N25   aromatic  1.297  0.020  1.297
 ZKA  C26  C21   aromatic  1.440  0.020  1.440
 ZKA  C46  C47   single    1.498  0.020  1.498
 ZKA  N25  C24   aromatic  1.357  0.020  1.357
 ZKA  C47  C48   single    1.530  0.020  1.530
 ZKA  C09  N08   single    1.426  0.020  1.426
 ZKA  C09  C34   single    1.494  0.020  1.494
 ZKA  N08  C06   single    1.355  0.020  1.355
 ZKA  N05  C01   single    1.457  0.020  1.457
 ZKA  N05  C04   single    1.457  0.020  1.457
 ZKA  C19  C50   single    1.536  0.020  1.536
 ZKA  C50  C48   single    1.529  0.020  1.529
 ZKA  O20  C21   single    1.329  0.020  1.329
 ZKA  O20  C03   single    1.429  0.020  1.429
 ZKA  C21  N22   aromatic  1.292  0.020  1.292
 ZKA  C06  C01   single    1.523  0.020  1.523
 ZKA  C06  O07   double    1.216  0.020  1.216
 ZKA  C01  C02   single    1.533  0.020  1.533
 ZKA  C24  C30   aromatic  1.409  0.020  1.409
 ZKA  C24  C23   aromatic  1.408  0.020  1.408
 ZKA  C30  C29   aromatic  1.366  0.020  1.366
 ZKA  C04  C03   single    1.516  0.020  1.516
 ZKA  C34  O36   double    1.211  0.020  1.211
 ZKA  C34  N35   single    1.371  0.020  1.371
 ZKA  C03  C02   single    1.522  0.020  1.522
 ZKA  N22  C23   aromatic  1.358  0.020  1.358
 ZKA  C23  C27   aromatic  1.407  0.020  1.407
 ZKA  C29  C28   aromatic  1.416  0.020  1.416
 ZKA  N35  S37   single    1.688  0.020  1.688
 ZKA  C27  C28   aromatic  1.379  0.020  1.379
 ZKA  C28  O31   single    1.341  0.020  1.341
 ZKA  O39  S37   double    1.453  0.020  1.453
 ZKA  S37  O38   double    1.451  0.020  1.451
 ZKA  S37  C40   single    1.769  0.020  1.769
 ZKA  O31  C32   single    1.414  0.020  1.414
 ZKA  C40  C41   single    1.502  0.020  1.502
 ZKA  C40  C43   single    1.508  0.020  1.508
 ZKA  C40  C42   single    1.501  0.020  1.501
 ZKA  C41  C42   single    1.491  0.020  1.491
 ZKA  C17  H172  single    0.970  0.020  1.090
 ZKA  C17  H171  single    0.970  0.020  1.090
 ZKA  C01  H011  single    0.970  0.020  1.090
 ZKA  C02  H021  single    0.970  0.020  1.090
 ZKA  C02  H022  single    0.970  0.020  1.090
 ZKA  C03  H031  single    0.970  0.020  1.090
 ZKA  C04  H041  single    0.970  0.020  1.090
 ZKA  C04  H042  single    0.970  0.020  1.090
 ZKA  C11  H111  single    0.970  0.020  1.090
 ZKA  C18  H182  single    0.970  0.020  1.090
 ZKA  C18  H181  single    0.970  0.020  1.090
 ZKA  C19  H192  single    0.970  0.020  1.090
 ZKA  C19  H191  single    0.970  0.020  1.090
 ZKA  C27  H271  single    0.930  0.020  1.080
 ZKA  C29  H291  single    0.930  0.020  1.080
 ZKA  C30  H301  single    0.930  0.020  1.080
 ZKA  C32  H321  single    0.970  0.020  1.090
 ZKA  C32  H322  single    0.970  0.020  1.090
 ZKA  C32  H323  single    0.970  0.020  1.090
 ZKA  C33  H332  single    0.970  0.020  1.090
 ZKA  C33  H331  single    0.970  0.020  1.090
 ZKA  C33  H333  single    0.970  0.020  1.090
 ZKA  C41  H412  single    0.970  0.020  1.090
 ZKA  C41  H411  single    0.970  0.020  1.090
 ZKA  C42  H421  single    0.970  0.020  1.090
 ZKA  C42  H422  single    0.970  0.020  1.090
 ZKA  C43  H431  single    0.970  0.020  1.090
 ZKA  C43  H433  single    0.970  0.020  1.090
 ZKA  C43  H432  single    0.970  0.020  1.090
 ZKA  C44  H441  single    0.970  0.020  1.090
 ZKA  C45  H451  single    0.930  0.020  1.080
 ZKA  C46  H461  single    0.930  0.020  1.080
 ZKA  C47  H471  single    0.970  0.020  1.090
 ZKA  C47  H472  single    0.970  0.020  1.090
 ZKA  C48  H481  single    0.970  0.020  1.090
 ZKA  C48  H482  single    0.970  0.020  1.090
 ZKA  C49  H491  single    0.970  0.020  1.090
 ZKA  C49  H492  single    0.970  0.020  1.090
 ZKA  C50  H502  single    0.970  0.020  1.090
 ZKA  C50  H501  single    0.970  0.020  1.090
 ZKA  C52  H522  single    0.970  0.020  1.090
 ZKA  C52  H521  single    0.970  0.020  1.090
 ZKA  C53  H532  single    0.970  0.020  1.090
 ZKA  C53  H531  single    0.970  0.020  1.090
 ZKA  C54  H541  single    0.970  0.020  1.090
 ZKA  C54  H543  single    0.970  0.020  1.090
 ZKA  C54  H542  single    0.970  0.020  1.090
 ZKA  N08  H081  single    0.860  0.020  1.020
 ZKA  N13  H131  single    0.860  0.020  1.020
 ZKA  N35  H351  single    0.860  0.020  1.020

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
 ZKA  O12   C10  N05   121.11  3.000
 ZKA  N05   C10  C11   119.36  3.000
 ZKA  O12   C10  C11   119.48  3.000
 ZKA  H171  C17  H172  108.12  3.000
 ZKA  H171  C17  O15   109.57  3.000
 ZKA  H172  C17  O15   110.02  3.000
 ZKA  H171  C17  C51   110.99  3.000
 ZKA  H172  C17  C51   110.32  3.000
 ZKA  O15   C17  C51   107.83  3.000
 ZKA  O20   C21  N22   121.32  3.000
 ZKA  N22   C21  C26   123.38  3.000
 ZKA  O20   C21  C26   115.29  3.000
 ZKA  N25   C24  C30   120.09  3.000
 ZKA  C30   C24  C23   119.02  3.000
 ZKA  N25   C24  C23   120.90  3.000
 ZKA  N25   C26  C33   120.10  3.000
 ZKA  N25   C26  C21   119.26  3.000
 ZKA  C33   C26  C21   120.64  3.000
 ZKA  O31   C28  C29   115.10  3.000
 ZKA  O31   C28  C27   124.66  3.000
 ZKA  C29   C28  C27   120.25  3.000
 ZKA  H011  C01  N05   110.13  3.000
 ZKA  H011  C01  C06   110.69  3.000
 ZKA  N05   C01  C06   109.54  3.000
 ZKA  H011  C01  C02   110.70  3.000
 ZKA  C06   C01  C02   112.15  3.000
 ZKA  N05   C01  C02   103.39  3.000
 ZKA  H022  C02  H021  107.88  3.000
 ZKA  H022  C02  C03   113.95  3.000
 ZKA  H021  C02  C03   108.37  3.000
 ZKA  H022  C02  C01   112.58  3.000
 ZKA  H021  C02  C01   110.71  3.000
 ZKA  C03   C02  C01   103.27  3.000
 ZKA  H031  C03  O20   110.62  3.000
 ZKA  H031  C03  C04   112.72  3.000
 ZKA  O20   C03  C04   106.15  3.000
 ZKA  H031  C03  C02   113.49  3.000
 ZKA  C04   C03  C02   102.69  3.000
 ZKA  O20   C03  C02   110.69  3.000
 ZKA  H042  C04  H041  108.51  3.000
 ZKA  H042  C04  N05   111.67  3.000
 ZKA  H041  C04  N05   111.98  3.000
 ZKA  H042  C04  C03   109.75  3.000
 ZKA  H041  C04  C03   112.06  3.000
 ZKA  N05   C04  C03   102.81  3.000
 ZKA  O07   C06  N08   122.30  3.000
 ZKA  O07   C06  C01   121.31  3.000
 ZKA  N08   C06  C01   116.36  3.000
 ZKA  N08   C09  C49   117.54  3.000
 ZKA  N08   C09  C44   115.24  3.000
 ZKA  C49   C09  C44    58.57  3.000
 ZKA  N08   C09  C34   116.96  3.000
 ZKA  C44   C09  C34   119.59  3.000
 ZKA  C49   C09  C34   116.15  3.000
 ZKA  H111  C11  N13   109.35  3.000
 ZKA  H111  C11  C18   108.37  3.000
 ZKA  N13   C11  C18   109.21  3.000
 ZKA  H111  C11  C10   111.66  3.000
 ZKA  C18   C11  C10   108.98  3.000
 ZKA  N13   C11  C10   109.23  3.000
 ZKA  H181  C18  H182  106.47  3.000
 ZKA  H181  C18  C19   111.01  3.000
 ZKA  H182  C18  C19   109.04  3.000
 ZKA  H181  C18  C11   108.59  3.000
 ZKA  H182  C18  C11   108.12  3.000
 ZKA  C19   C18  C11   113.36  3.000
 ZKA  H191  C19  H192  105.60  3.000
 ZKA  H191  C19  C50   109.86  3.000
 ZKA  H192  C19  C50   108.81  3.000
 ZKA  H191  C19  C18   107.98  3.000
 ZKA  H192  C19  C18   110.55  3.000
 ZKA  C50   C19  C18   113.73  3.000
 ZKA  N22   C23  C27   119.55  3.000
 ZKA  C27   C23  C24   120.35  3.000
 ZKA  N22   C23  C24   120.10  3.000
 ZKA  H271  C27  C23   117.99  3.000
 ZKA  H271  C27  C28   122.50  3.000
 ZKA  C23   C27  C28   119.51  3.000
 ZKA  H291  C29  C30   120.62  3.000
 ZKA  H291  C29  C28   118.95  3.000
 ZKA  C30   C29  C28   120.43  3.000
 ZKA  H301  C30  C29   120.68  3.000
 ZKA  H301  C30  C24   118.87  3.000
 ZKA  C29   C30  C24   120.45  3.000
 ZKA  H323  C32  H322  108.82  3.000
 ZKA  H323  C32  H321  108.88  3.000
 ZKA  H322  C32  H321  108.91  3.000
 ZKA  H323  C32  O31   111.84  3.000
 ZKA  H322  C32  O31   111.78  3.000
 ZKA  H321  C32  O31   106.52  3.000
 ZKA  H333  C33  H331  106.92  3.000
 ZKA  H333  C33  H332  108.54  3.000
 ZKA  H331  C33  H332  108.54  3.000
 ZKA  H333  C33  C26   111.44  3.000
 ZKA  H331  C33  C26   111.50  3.000
 ZKA  H332  C33  C26   109.79  3.000
 ZKA  O36   C34  N35   122.17  3.000
 ZKA  N35   C34  C09   114.39  3.000
 ZKA  O36   C34  C09   123.43  3.000
 ZKA  S37   C40  C43   114.24  3.000
 ZKA  C43   C40  C42   120.67  3.000
 ZKA  S37   C40  C42   114.85  3.000
 ZKA  C42   C40  C41    59.53  3.000
 ZKA  C43   C40  C41   120.85  3.000
 ZKA  S37   C40  C41   116.01  3.000
 ZKA  H411  C41  H412  114.53  3.000
 ZKA  H411  C41  C42   119.08  3.000
 ZKA  H412  C41  C42   117.86  3.000
 ZKA  H411  C41  C40   115.44  3.000
 ZKA  H412  C41  C40   119.14  3.000
 ZKA  C42   C41  C40    60.21  3.000
 ZKA  H422  C42  H421  114.52  3.000
 ZKA  H422  C42  C41   117.96  3.000
 ZKA  H421  C42  C41   118.98  3.000
 ZKA  H422  C42  C40   119.36  3.000
 ZKA  H421  C42  C40   115.22  3.000
 ZKA  C41   C42  C40    60.26  3.000
 ZKA  H432  C43  H433  108.81  3.000
 ZKA  H432  C43  H431  107.84  3.000
 ZKA  H433  C43  H431  107.62  3.000
 ZKA  H432  C43  C40   111.63  3.000
 ZKA  H433  C43  C40   111.97  3.000
 ZKA  H431  C43  C40   108.81  3.000
 ZKA  H441  C44  C49   113.25  3.000
 ZKA  H441  C44  C45   114.42  3.000
 ZKA  C49   C44  C45   123.99  3.000
 ZKA  H441  C44  C09   109.34  3.000
 ZKA  C45   C44  C09   124.96  3.000
 ZKA  C49   C44  C09    59.80  3.000
 ZKA  H451  C45  C46   118.38  3.000
 ZKA  H451  C45  C44   117.31  3.000
 ZKA  C46   C45  C44   124.27  3.000
 ZKA  H461  C46  C47   115.18  3.000
 ZKA  H461  C46  C45   117.11  3.000
 ZKA  C47   C46  C45   127.71  3.000
 ZKA  H472  C47  H471  106.36  3.000
 ZKA  H472  C47  C48   108.57  3.000
 ZKA  H471  C47  C48   109.79  3.000
 ZKA  H472  C47  C46   109.09  3.000
 ZKA  H471  C47  C46   110.78  3.000
 ZKA  C48   C47  C46   112.07  3.000
 ZKA  H482  C48  H481  106.14  3.000
 ZKA  H482  C48  C50   108.81  3.000
 ZKA  H481  C48  C50   108.88  3.000
 ZKA  H482  C48  C47   109.04  3.000
 ZKA  H481  C48  C47   108.90  3.000
 ZKA  C50   C48  C47   114.72  3.000
 ZKA  H492  C49  H491  114.91  3.000
 ZKA  H492  C49  C44   118.37  3.000
 ZKA  H491  C49  C44   118.51  3.000
 ZKA  H492  C49  C09   116.71  3.000
 ZKA  H491  C49  C09   116.32  3.000
 ZKA  C44   C49  C09    61.63  3.000
 ZKA  H501  C50  H502  105.73  3.000
 ZKA  H501  C50  C48   109.71  3.000
 ZKA  H502  C50  C48   107.62  3.000
 ZKA  H501  C50  C19   109.96  3.000
 ZKA  H502  C50  C19   109.03  3.000
 ZKA  C48   C50  C19   114.41  3.000
 ZKA  C54   C51  C53   118.60  3.000
 ZKA  C54   C51  C52   118.32  3.000
 ZKA  C53   C51  C52    60.02  3.000
 ZKA  C54   C51  C17   115.38  3.000
 ZKA  C52   C51  C17   115.76  3.000
 ZKA  C53   C51  C17   117.55  3.000
 ZKA  H521  C52  H522  114.04  3.000
 ZKA  H521  C52  C53   118.11  3.000
 ZKA  H522  C52  C53   118.26  3.000
 ZKA  H521  C52  C51   118.67  3.000
 ZKA  H522  C52  C51   117.48  3.000
 ZKA  C53   C52  C51    59.98  3.000
 ZKA  H531  C53  H532  114.20  3.000
 ZKA  H531  C53  C52   118.06  3.000
 ZKA  H532  C53  C52   118.07  3.000
 ZKA  H531  C53  C51   117.55  3.000
 ZKA  H532  C53  C51   118.55  3.000
 ZKA  C52   C53  C51    60.00  3.000
 ZKA  H542  C54  H543  107.49  3.000
 ZKA  H542  C54  H541  107.68  3.000
 ZKA  H543  C54  H541  107.85  3.000
 ZKA  H542  C54  C51   110.94  3.000
 ZKA  H543  C54  C51   111.69  3.000
 ZKA  H541  C54  C51   111.01  3.000
 ZKA  C04   N05  C01   112.27  3.000
 ZKA  C04   N05  C10   128.15  3.000
 ZKA  C01   N05  C10   119.32  3.000
 ZKA  H081  N08  C09   118.11  3.000
 ZKA  H081  N08  C06   119.10  3.000
 ZKA  C09   N08  C06   119.93  3.000
 ZKA  H131  N13  C14   119.08  3.000
 ZKA  H131  N13  C11   118.66  3.000
 ZKA  C14   N13  C11   120.02  3.000
 ZKA  C23   N22  C21   117.40  3.000
 ZKA  C26   N25  C24   118.96  3.000
 ZKA  H351  N35  S37   116.42  3.000
 ZKA  H351  N35  C34   119.13  3.000
 ZKA  S37   N35  C34   122.44  3.000
 ZKA  C14   O15  C17   117.73  3.000
 ZKA  C03   O20  C21   119.31  3.000
 ZKA  C32   O31  C28   118.49  3.000
 ZKA  O39   S37  O38   118.21  3.000
 ZKA  O38   S37  N35   108.64  3.000
 ZKA  O39   S37  N35   109.10  3.000
 ZKA  O38   S37  C40   110.04  3.000
 ZKA  O39   S37  C40   110.44  3.000
 ZKA  N35   S37  C40    98.60  3.000
 ZKA  O16   C14  O15   124.60  3.000
 ZKA  O16   C14  N13   123.66  3.000
 ZKA  O15   C14  N13   111.74  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
 ZKA  CONST_01  C24   N25  C26  C21      0.00   0.0  0
 ZKA  CONST_02  C24   C23  N22  C21      0.00   0.0  0
 ZKA  CONST_03  C27   C23  N22  C21    180.00   0.0  0
 ZKA  CONST_04  C28   C29  C30  C24      0.00   0.0  0
 ZKA  CONST_05  C28   C27  C23  C24      0.00   0.0  0
 ZKA  CONST_06  C30   C24  N25  C26    180.00   0.0  0
 ZKA  CONST_07  C23   C24  N25  C26      0.00   0.0  0
 ZKA  CONST_08  C23   N22  C21  C26      0.00   0.0  0
 ZKA  CONST_09  N22   C23  C27  C28    180.00   0.0  0
 ZKA  CONST_10  C29   C30  C24  C23      0.00   0.0  0
 ZKA  CONST_11  C29   C28  C27  C23      0.00   0.0  0
 ZKA  CONST_12  N25   C24  C23  C27    180.00   0.0  0
 ZKA  CONST_13  C30   C24  C23  C27      0.00   0.0  0
 ZKA  CONST_14  C30   C29  C28  C27      0.00   0.0  0
 ZKA  CONST_15  N25   C24  C30  C29    180.00   0.0  0
 ZKA  CONST_16  N22   C23  C24  C30    180.00   0.0  0
 ZKA  CONST_17  N25   C26  C21  N22      0.00   0.0  0
 ZKA  CONST_18  N25   C24  C23  N22      0.00   0.0  0
 ZKA  CONST_19  C11   C10  N05  C01    180.00   0.0  0
 ZKA  CONST_20  C09   N08  C06  C01    180.00   0.0  0
 ZKA  CONST_21  C11   C10  N05  C04      0.00   0.0  0
 ZKA  CONST_22  C33   C26  N25  C24    180.00   0.0  0
 ZKA  CONST_23  O20   C21  N22  C23    180.00   0.0  0
 ZKA  CONST_24  O31   C28  C27  C23    180.00   0.0  0
 ZKA  CONST_25  O31   C28  C29  C30    180.00   0.0  0
 ZKA  CONST_26  N22   C21  C26  C33    180.00   0.0  0
 ZKA  CONST_27  O20   C21  C26  N25    180.00   0.0  0
 ZKA  CONST_28  O12   C10  N05  C01      0.00   0.0  0
 ZKA  CONST_29  O12   C10  N05  C04    180.00   0.0  0
 ZKA  CONST_31  H291  C29  C30  C24    180.00   0.0  0
 ZKA  CONST_32  H271  C27  C23  C24    180.00   0.0  0
 ZKA  CONST_33  H301  C30  C29  C28    180.00   0.0  0
 ZKA  CONST_34  H301  C30  C24  C23    180.00   0.0  0
 ZKA  CONST_35  H291  C29  C28  C27    180.00   0.0  0
 ZKA  CONST_36  H271  C27  C28  C29    180.00   0.0  0
 ZKA  CONST_37  H271  C27  C23  N22      0.00   0.0  0
 ZKA  CONST_38  H301  C30  C24  N25      0.00   0.0  0
 ZKA  CONST_39  H081  N08  C06  C01      0.00   0.0  0
 ZKA  CONST_40  H081  N08  C06  O07    180.00   0.0  0
 ZKA  CONST_41  S37   N35  C34  C09    180.00   0.0  0
 ZKA  CONST_42  H351  N35  C34  C09      0.00   0.0  0
 ZKA  CONST_43  S37   N35  C34  O36      0.00   0.0  0
 ZKA  CONST_44  H351  N35  C34  O36    180.00   0.0  0
 ZKA  Var_01    C47   C46  C45  C44     -3.10   0.0  0
 ZKA  Var_02    C03   C04  N05  C10   -154.80  30.0  3
 ZKA  Var_03    C03   C04  N05  C01     19.21  30.0  3
 ZKA  Var_04    C49   C09  N08  C06    130.90  30.0  1
 ZKA  Var_05    C44   C09  N08  C06     64.75  30.0  1
 ZKA  Var_06    C45   C44  C49  C09   -114.03  30.0  3
 ZKA  Var_07    C46   C45  C44  C09    124.66  30.0  1
 ZKA  Var_08    C50   C19  C18  C11   -169.84  30.0  1
 ZKA  Var_09    C48   C50  C19  C18     97.17  30.0  1
 ZKA  Var_10    C47   C48  C50  C19    -64.07  30.0  1
 ZKA  Var_11    N08   C09  C49  C44   -104.18  30.0  3
 ZKA  Var_12    N08   C09  C44  C45   -139.40  30.0  1
 ZKA  Var_13    C48   C47  C46  C45   -119.29  30.0  1
 ZKA  Var_14    C49   C44  C45  C46   -160.94  30.0  1
 ZKA  Var_15    C50   C48  C47  C46    179.76  30.0  1
 ZKA  Var_16    C52   C53  C51  C17    105.36  30.0  1
 ZKA  Var_17    C03   O20  C21  C26    177.22  30.0  1
 ZKA  Var_18    N22   C21  O20  C03     -3.39  30.0  2
 ZKA  Var_19    C34   C09  N08  C06    -83.72  30.0  1
 ZKA  Var_20    C44   C49  C09  C34    110.16  30.0  3
 ZKA  Var_21    C45   C44  C09  C34      8.19  30.0  1
 ZKA  Var_22    S37   C40  C42  C41    106.75  30.0  1
 ZKA  Var_23    C43   C40  C42  C41   -110.04  30.0  1
 ZKA  Var_24    C54   C51  C53  C52   -108.02  30.0  1
 ZKA  Var_25    H461  C46  C45  C44    177.82   0.0  0
 ZKA  Var_26    H451  C45  C46  C47    179.21   0.0  0
 ZKA  Var_27    H041  C04  N05  C10    -34.32  30.0  3
 ZKA  Var_28    H042  C04  N05  C10     87.60  30.0  3
 ZKA  Var_29    H041  C04  N05  C01    139.69  30.0  3
 ZKA  Var_30    H042  C04  N05  C01    -98.39  30.0  3
 ZKA  Var_31    H441  C44  C49  C09     99.62  30.0  3
 ZKA  Var_32    H491  C49  C44  C09    106.27  30.0  3
 ZKA  Var_33    H492  C49  C44  C09   -106.79  30.0  3
 ZKA  Var_34    H451  C45  C44  C09    -57.63  30.0  1
 ZKA  Var_35    H192  C19  C18  C11    -47.09  30.0  1
 ZKA  Var_36    H191  C19  C18  C11     67.97  30.0  1
 ZKA  Var_37    H502  C50  C19  C18   -142.29  30.0  1
 ZKA  Var_38    H501  C50  C19  C18    -26.81  30.0  1
 ZKA  Var_39    H481  C48  C50  C19    173.63  30.0  1
 ZKA  Var_40    H482  C48  C50  C19     58.35  30.0  1
 ZKA  Var_41    H421  C42  C41  C40   -104.15  30.0  1
 ZKA  Var_42    H422  C42  C41  C40    109.63  30.0  1
 ZKA  Var_43    H412  C41  C42  C40   -109.40  30.0  1
 ZKA  Var_44    H411  C41  C42  C40    104.35  30.0  1
 ZKA  Var_45    H081  N08  C09  C44    -95.96  30.0  1
 ZKA  Var_46    H491  C49  C44  C45     -7.76  30.0  3
 ZKA  Var_47    H492  C49  C44  C45    139.18  30.0  3
 ZKA  Var_48    H471  C47  C46  C45      3.71  30.0  1
 ZKA  Var_49    H472  C47  C46  C45    120.45  30.0  1
 ZKA  Var_50    H441  C44  C45  C46    -14.93  30.0  1
 ZKA  Var_51    H481  C48  C47  C46    -57.95  30.0  1
 ZKA  Var_52    H482  C48  C47  C46     57.46  30.0  1
 ZKA  Var_53    H502  C50  C48  C47    174.61  30.0  1
 ZKA  Var_54    H501  C50  C48  C47     60.04  30.0  1
 ZKA  Var_55    H461  C46  C47  C48     59.81  30.0  1
 ZKA  Var_56    H192  C19  C50  C48    -26.52  30.0  1
 ZKA  Var_57    H191  C19  C50  C48   -141.68  30.0  1
 ZKA  Var_58    H451  C45  C44  C49     16.77  30.0  1
 ZKA  Var_59    H081  N08  C09  C49    -29.82  30.0  1
 ZKA  Var_60    H182  C18  C19  C50     69.67  30.0  1
 ZKA  Var_61    H181  C18  C19  C50    -47.31  30.0  1
 ZKA  Var_62    H471  C47  C48  C50     56.22  30.0  1
 ZKA  Var_63    H472  C47  C48  C50    -59.68  30.0  1
 ZKA  Var_64    H522  C52  C53  C51    107.13  30.0  1
 ZKA  Var_65    H521  C52  C53  C51   -108.63  30.0  1
 ZKA  Var_66    H532  C53  C52  C51    108.52  30.0  1
 ZKA  Var_67    H531  C53  C52  C51   -107.31  30.0  1
 ZKA  Var_68    H491  C49  C09  N08    146.06  30.0  3
 ZKA  Var_69    H492  C49  C09  N08      5.26  30.0  3
 ZKA  Var_70    H441  C44  C09  N08      1.87  30.0  1
 ZKA  Var_71    C32   O31  C28  C27     -0.59  30.0  2
 ZKA  Var_72    C32   O31  C28  C29    179.27  30.0  2
 ZKA  Var_73    N35   S37  C40  C41    -79.07  30.0  2
 ZKA  Var_74    O39   S37  C40  C41     35.10  30.0  2
 ZKA  Var_75    O38   S37  C40  C41    167.40  30.0  2
 ZKA  Var_76    N35   S37  C40  C42   -145.75  30.0  2
 ZKA  Var_77    O39   S37  C40  C42    -31.58  30.0  2
 ZKA  Var_78    O38   S37  C40  C42    100.72  30.0  2
 ZKA  Var_79    O36   C34  C09  C44     30.10  30.0  3
 ZKA  Var_80    N35   C34  C09  C44   -150.89  30.0  3
 ZKA  Var_81    O36   C34  C09  C49    -36.99  30.0  3
 ZKA  Var_82    N35   C34  C09  C49    142.02  30.0  3
 ZKA  Var_83    O15   C17  C51  C52    150.32  30.0  3
 ZKA  Var_84    O15   C17  C51  C53     82.29  30.0  3
 ZKA  Var_85    O36   C34  C09  N08    177.15  30.0  3
 ZKA  Var_86    N35   C34  C09  N08     -3.84  30.0  3
 ZKA  Var_87    H532  C53  C51  C17     -2.36  30.0  1
 ZKA  Var_88    H531  C53  C51  C17   -146.49  30.0  1
 ZKA  Var_89    H522  C52  C51  C17    143.26  30.0  1
 ZKA  Var_90    H521  C52  C51  C17     -0.62  30.0  1
 ZKA  Var_91    H332  C33  C26  C21   -179.50  30.0  2
 ZKA  Var_92    H331  C33  C26  C21    -59.17  30.0  2
 ZKA  Var_93    H333  C33  C26  C21     60.22  30.0  2
 ZKA  Var_94    H491  C49  C09  C34      0.41  30.0  3
 ZKA  Var_95    H492  C49  C09  C34   -140.39  30.0  3
 ZKA  Var_96    H441  C44  C09  C34    149.47  30.0  1
 ZKA  Var_97    H081  N08  C09  C34    115.56  30.0  1
 ZKA  Var_98    H431  C43  C40  C41    -35.49  30.0  3
 ZKA  Var_99    H433  C43  C40  C41     83.34  30.0  3
 ZKA  Var_100   H432  C43  C40  C41   -154.39  30.0  3
 ZKA  Var_101   H431  C43  C40  C42     35.09  30.0  3
 ZKA  Var_102   H433  C43  C40  C42    153.92  30.0  3
 ZKA  Var_103   H432  C43  C40  C42    -83.81  30.0  3
 ZKA  Var_104   H412  C41  C40  C43   -142.95  30.0  1
 ZKA  Var_105   H411  C41  C40  C43     -0.61  30.0  1
 ZKA  Var_106   H421  C42  C40  C43      0.31  30.0  1
 ZKA  Var_107   H422  C42  C40  C43    142.61  30.0  1
 ZKA  Var_108   H541  C54  C51  C52     86.36  30.0  3
 ZKA  Var_109   H543  C54  C51  C52   -153.23  30.0  3
 ZKA  Var_110   H542  C54  C51  C52    -33.33  30.0  3
 ZKA  Var_111   H172  C17  C51  C52    -89.51  30.0  3
 ZKA  Var_112   H171  C17  C51  C52     30.31  30.0  3
 ZKA  Var_113   H541  C54  C51  C53    155.71  30.0  3
 ZKA  Var_114   H543  C54  C51  C53    -83.88  30.0  3
 ZKA  Var_115   H542  C54  C51  C53     36.02  30.0  3
 ZKA  Var_116   H172  C17  C51  C53   -157.55  30.0  3
 ZKA  Var_117   H171  C17  C51  C53    -37.73  30.0  3
 ZKA  Var_118   H532  C53  C51  C54    144.25  30.0  1
 ZKA  Var_119   H531  C53  C51  C54      0.12  30.0  1
 ZKA  Var_120   H522  C52  C51  C54      0.06  30.0  1
 ZKA  Var_121   H521  C52  C51  C54   -143.81  30.0  1
 ZKA  Var_122   H332  C33  C26  N25      0.47  30.0  2
 ZKA  Var_123   H331  C33  C26  N25    120.80  30.0  2
 ZKA  Var_124   H333  C33  C26  N25   -119.81  30.0  2
 ZKA  Var_125   H412  C41  C40  S37      2.49  30.0  1
 ZKA  Var_126   H411  C41  C40  S37    144.84  30.0  1
 ZKA  Var_127   H421  C42  C40  S37   -142.90  30.0  1
 ZKA  Var_128   H422  C42  C40  S37     -0.60  30.0  1
 ZKA  Var_129   H461  C46  C45  H451     0.13   0.0  0
 ZKA  Var_130   O15   C14  N13  C11    172.01  30.0  2
 ZKA  Var_131   O16   C14  N13  C11     -8.50  30.0  2
 ZKA  Var_132   C51   C17  O15  C14    166.31  30.0  2
 ZKA  Var_133   C40   S37  N35  C34   -169.93  30.0  3
 ZKA  Var_134   N35   S37  C40  C43     68.65  30.0  2
 ZKA  Var_135   O39   S37  C40  C43   -177.18  30.0  2
 ZKA  Var_136   O38   S37  C40  C43    -44.88  30.0  2
 ZKA  Var_137   O15   C17  C51  C54    -65.39  30.0  3
 ZKA  Var_138   H541  C54  C51  C17    -56.97  30.0  3
 ZKA  Var_139   H543  C54  C51  C17     63.44  30.0  3
 ZKA  Var_140   H542  C54  C51  C17   -176.67  30.0  3
 ZKA  Var_141   H321  C32  O31  C28   -179.70  30.0  3
 ZKA  Var_142   H322  C32  O31  C28    -60.85  30.0  3
 ZKA  Var_143   H323  C32  O31  C28     61.45  30.0  3
 ZKA  Var_144   H351  N35  S37  C40     26.35  30.0  2
 ZKA  Var_145   H172  C17  C51  C54     54.78  30.0  3
 ZKA  Var_146   H171  C17  C51  C54    174.59  30.0  3
 ZKA  Var_147   H431  C43  C40  S37    178.50  30.0  3
 ZKA  Var_148   H433  C43  C40  S37    -62.67  30.0  3
 ZKA  Var_149   H432  C43  C40  S37     59.61  30.0  3
 ZKA  Var_150   N13   C14  O15  C17   -177.78  30.0  3
 ZKA  Var_151   O16   C14  O15  C17      2.73  30.0  3
 ZKA  Var_152   O39   S37  N35  C34     74.84  30.0  3
 ZKA  Var_153   O38   S37  N35  C34    -55.31  30.0  3
 ZKA  Var_154   H172  C17  O15  C14     45.95  30.0  2
 ZKA  Var_155   H171  C17  O15  C14    -72.78  30.0  2
 ZKA  Var_156   H131  N13  C14  O15      9.25  30.0  2
 ZKA  Var_157   H131  N13  C14  O16   -171.25  30.0  2
 ZKA  Var_158   H351  N35  S37  O38    140.98  30.0  2
 ZKA  Var_159   H351  N35  S37  O39    -88.88  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
 ZKA  chir_01  C01  N05  C06  C02  positiv
 ZKA  chir_02  C03  O20  C02  C04  positiv
 ZKA  chir_04  C11  N13  C18  C10  negativ
 ZKA  chir_05  C09  C44  N08  C34  both
 ZKA  chir_06  C40  C42  C43  C41  both
 ZKA  chir_07  C44  C49  C45  C09  both
 ZKA  chir_08  C51  C52  C54  C17  both

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
 ZKA  plan-1  C44   0.020
 ZKA  plan-1  C45   0.020
 ZKA  plan-1  C46   0.020
 ZKA  plan-1  C47   0.020
 ZKA  plan-1  H451  0.020
 ZKA  plan-1  H461  0.020
 ZKA  plan-2  C10   0.020
 ZKA  plan-2  C01   0.020
 ZKA  plan-2  C04   0.020
 ZKA  plan-2  C11   0.020
 ZKA  plan-2  N05   0.020
 ZKA  plan-2  O12   0.020
 ZKA  plan-3  C01   0.020
 ZKA  plan-3  C06   0.020
 ZKA  plan-3  C09   0.020
 ZKA  plan-3  N08   0.020
 ZKA  plan-3  O07   0.020
 ZKA  plan-3  H081  0.020
 ZKA  plan-4  C09   0.020
 ZKA  plan-4  C34   0.020
 ZKA  plan-4  N35   0.020
 ZKA  plan-4  O36   0.020
 ZKA  plan-4  S37   0.020
 ZKA  plan-4  H351  0.020
 ZKA  plan-5  C21   0.020
 ZKA  plan-5  C24   0.020
 ZKA  plan-5  C26   0.020
 ZKA  plan-5  C28   0.020
 ZKA  plan-5  C23   0.020
 ZKA  plan-5  C27   0.020
 ZKA  plan-5  C29   0.020
 ZKA  plan-5  C30   0.020
 ZKA  plan-5  C33   0.020
 ZKA  plan-5  N22   0.020
 ZKA  plan-5  N25   0.020
 ZKA  plan-5  O20   0.020
 ZKA  plan-5  O31   0.020
 ZKA  plan-5  H271  0.020
 ZKA  plan-5  H291  0.020
 ZKA  plan-5  H301  0.020
 ZKA  plan-6  N13   0.020
 ZKA  plan-6  O15   0.020
 ZKA  plan-6  O16   0.020
 ZKA  plan-6  C14   0.020

