# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug 14 08:44:02 2022
#   Inital geometry file: a 241 line input string
#   Ligand name: 1-(trifluoromethyl)cyclobutyl {(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)OC7(CCC7)C(F)(F)F)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
 ZK7  ZK7  "1-(trifluoromethyl)cyclobutyl {(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  57  .  2022-09-15  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZK7
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
 ZK7  C10   C  C     0   0.564  15.3526  20.0343  30.6074
 ZK7  C17   C  C     0   0.046  20.4749  21.1372  31.3040
 ZK7  C21   C  CR6   0   0.466  15.2948  19.6476  35.7781
 ZK7  C24   C  CR66  0   0.181  15.5281  18.5856  38.2056
 ZK7  C26   C  CR6   0   0.142  16.5863  19.2889  36.3032
 ZK7  C28   C  CR6   0   0.390  13.1815  18.1805  39.6768
 ZK7  C01   C  CH1   0  -0.172  14.0134  18.8426  32.2175
 ZK7  C02   C  CH2   0  -0.525  13.2853  19.2784  33.4942
 ZK7  C03   C  CH1   0  -0.027  14.0539  20.5106  33.9460
 ZK7  C04   C  CH2   0  -0.289  14.3885  21.1920  32.6320
 ZK7  C06   C  C     0   0.556  13.0241  18.3264  31.1847
 ZK7  C09   C  CT    0   0.049  12.1904  16.4410  29.9614
 ZK7  C11   C  CH1   0  -0.151  15.8455  21.3506  29.9993
 ZK7  C18   C  CH2   0  -0.485  15.1411  21.5644  28.6569
 ZK7  C19   C  CH2   0  -0.465  13.6542  21.8768  28.8012
 ZK7  C23   C  CR66  0   0.278  14.2754  18.9524  37.6779
 ZK7  C27   C  CR16  0  -0.458  13.1000  18.7471  38.4231
 ZK7  C29   C  CR16  0  -0.334  14.4406  17.8127  40.2117
 ZK7  C30   C  CR16  0  -0.295  15.5841  18.0128  39.4920
 ZK7  C32   C  CH3   0  -0.438  10.8387  18.2772  40.0079
 ZK7  C33   C  CH3   0  -0.735  17.8214  19.5070  35.4933
 ZK7  C34   C  C     0   0.619  10.7184  16.3432  30.1997
 ZK7  C40   C  CT    0  -0.285   8.8575  17.3617  33.5421
 ZK7  C41   C  CH2   0  -0.465   9.4965  16.5672  34.6456
 ZK7  C42   C  CH2   0  -0.460   8.0196  16.7669  34.6365
 ZK7  C43   C  CH3   0  -0.653   9.0428  18.8545  33.4464
 ZK7  C44   C  CH1   0  -0.276  12.7130  16.7360  28.5511
 ZK7  C45   C  C1    0  -0.205  11.8689  17.0821  27.3907
 ZK7  C46   C  C1    0  -0.201  11.9746  18.2159  26.6935
 ZK7  C47   C  CH2   0  -0.494  12.8683  19.3869  26.9654
 ZK7  C48   C  CH2   0  -0.428  12.0616  20.6720  27.1683
 ZK7  C49   C  CH2   0  -0.474  12.8118  15.3646  29.1146
 ZK7  C50   C  CH2   0  -0.432  12.9016  21.9147  27.4605
 ZK7  C51   C  CT    0   1.033  21.6749  21.3357  30.3882
 ZK7  C52   C  C     0  -0.485  20.6107  19.8890  32.2010
 ZK7  C53   C  C     0  -0.461  20.9482  20.8129  33.3888
 ZK7  C54   C  C     0  -0.485  20.5439  22.0443  32.5524
 ZK7  F55   F  F     0  -0.309  21.6382  22.5270  29.7826
 ZK7  F56   F  F     0  -0.308  21.7318  20.4033  29.4324
 ZK7  F57   F  F     0  -0.303  22.8249  21.2739  31.0672
 ZK7  N05   N  NT    0  -0.470  14.6270  20.0686  31.7359
 ZK7  N08   N  NH1   0  -0.691  12.9720  16.9852  31.0196
 ZK7  N13   N  NH1   0  -0.676  17.2732  21.2863  29.7812
 ZK7  N22   N  N     0  -0.469  14.1941  19.4967  36.4372
 ZK7  N25   N  N     0  -0.397  16.6667  18.7738  37.4915
 ZK7  N35   N  NC1   0  -0.840  10.3220  16.7043  31.4617
 ZK7  O07   O  O     0  -0.445  12.2789  19.0800  30.5891
 ZK7  O12   O  O     0  -0.486  15.5692  18.9783  30.0280
 ZK7  O15   O  O2    0  -0.519  19.3940  21.2407  30.3975
 ZK7  O16   O  O     0  -0.497  17.7730  21.0034  31.9654
 ZK7  O20   O  O2    0  -0.471  15.3000  20.1584  34.5503
 ZK7  O31   O  O2    0  -0.462  12.1297  17.9323  40.4701
 ZK7  O36   O  O     0  -0.437   9.9299  15.9627  29.3630
 ZK7  O38   O  OS    0  -0.639   8.4067  15.1490  32.1434
 ZK7  O39   O  OS    0  -0.635   7.8837  17.3559  31.0942
 ZK7  S37   S  S     0   1.414   8.7189  16.5578  31.9725
 ZK7  H011  H  HCH1  0   0.291  14.7772  18.0905  32.4345
 ZK7  H022  H  HCH2  0   0.287  12.2627  19.5882  33.2699
 ZK7  H021  H  HCH2  0   0.291  13.2323  18.4848  34.2353
 ZK7  H031  H  HCH1  0   0.285  13.4778  21.1526  34.6137
 ZK7  H042  H  HCH2  0   0.279  15.2578  21.8402  32.7150
 ZK7  H041  H  HCH2  0   0.266  13.5351  21.7917  32.3060
 ZK7  H111  H  HCH1  0   0.275  15.6173  22.2003  30.6483
 ZK7  H181  H  HCH2  0   0.247  15.2927  20.6833  28.0288
 ZK7  H182  H  HCH2  0   0.253  15.6275  22.3994  28.1436
 ZK7  H191  H  HCH2  0   0.234  13.5593  22.8422  29.3048
 ZK7  H192  H  HCH2  0   0.249  13.1725  21.1506  29.4609
 ZK7  H271  H  HCR6  0   0.282  12.1594  19.0401  37.9762
 ZK7  H291  H  HCR6  0   0.270  14.4808  17.3706  41.1991
 ZK7  H301  H  HCR6  0   0.266  16.5475  17.7322  39.8982
 ZK7  H322  H  HCH3  0   0.263  10.1440  18.0011  40.7970
 ZK7  H323  H  HCH3  0   0.231  10.7486  19.3495  39.8166
 ZK7  H321  H  HCH3  0   0.230  10.5736  17.7332  39.0975
 ZK7  H331  H  HCH3  0   0.254  18.6928  19.1690  36.0494
 ZK7  H332  H  HCH3  0   0.256  17.7801  18.9635  34.5476
 ZK7  H333  H  HCH3  0   0.255  17.9550  20.5620  35.2477
 ZK7  H411  H  HCH2  0   0.285   9.8747  15.5754  34.4319
 ZK7  H412  H  HCH2  0   0.286  10.1003  17.1373  35.3401
 ZK7  H421  H  HCH2  0   0.286   7.5820  17.4809  35.3221
 ZK7  H422  H  HCH2  0   0.285   7.3924  15.9122  34.4210
 ZK7  H433  H  HCH3  0   0.257   9.1468  19.2626  34.4509
 ZK7  H431  H  HCH3  0   0.256   9.9406  19.1219  32.8886
 ZK7  H432  H  HCH3  0   0.259   8.1855  19.3336  32.9771
 ZK7  H441  H  HCH1  0   0.289  13.6345  17.3027  28.6131
 ZK7  H451  H  H     0   0.239  11.1479  16.3431  27.0650
 ZK7  H461  H  H     0   0.234  11.3216  18.3278  25.8319
 ZK7  H471  H  HCH2  0   0.235  13.5026  19.2084  27.8347
 ZK7  H472  H  HCH2  0   0.229  13.5436  19.5319  26.1146
 ZK7  H482  H  HCH2  0   0.222  11.4585  20.8536  26.2736
 ZK7  H481  H  HCH2  0   0.218  11.3510  20.5208  27.9866
 ZK7  H491  H  HCH2  0   0.281  12.1406  14.6055  28.7327
 ZK7  H492  H  HCH2  0   0.285  13.7826  14.9967  29.4234
 ZK7  H501  H  HCH2  0   0.219  13.6074  22.0803  26.6393
 ZK7  H502  H  HCH2  0   0.233  12.2320  22.7773  27.4510
 ZK7  H522  H  H     0   0.273  19.6665  19.3667  32.3284
 ZK7  H521  H  H     0   0.264  21.3629  19.1568  31.9078
 ZK7  H531  H  H     0   0.247  22.0014  20.8008  33.6618
 ZK7  H532  H  H     0   0.258  20.3575  20.6474  34.2872
 ZK7  H542  H  H     0   0.263  21.2517  22.8721  32.5120
 ZK7  H541  H  H     0   0.273  19.5760  22.4490  32.8318
 ZK7  H081  H  HNH1  0   0.415  13.6437  16.3934  31.4862
 ZK7  H131  H  HNH1  0   0.411  17.6323  21.4202  28.8483
 ZK7  H351  H  HNC1  0   0.453  11.0198  16.8139  32.1898
 ZK7  C14   C  C     0   0.774  18.1202  21.1637  30.8142

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
 ZK7  C46  C45   double    1.335  0.020  1.335
 ZK7  C46  C47   single    1.498  0.020  1.498
 ZK7  C45  C44   single    1.476  0.020  1.476
 ZK7  C48  C47   single    1.531  0.020  1.531
 ZK7  C48  C50   single    1.528  0.020  1.528
 ZK7  C50  C19   single    1.538  0.020  1.538
 ZK7  C44  C49   single    1.486  0.020  1.486
 ZK7  C44  C09   single    1.533  0.020  1.533
 ZK7  C49  C09   single    1.504  0.020  1.504
 ZK7  C18  C19   single    1.526  0.020  1.526
 ZK7  C18  C11   single    1.531  0.020  1.531
 ZK7  O36  C34   double    1.211  0.020  1.211
 ZK7  C09  C34   single    1.494  0.020  1.494
 ZK7  C09  N08   single    1.424  0.020  1.424
 ZK7  F55  C51   single    1.337  0.020  1.337
 ZK7  N13  C11   single    1.446  0.020  1.446
 ZK7  N13  C14   single    1.342  0.020  1.342
 ZK7  C34  N35   single    1.371  0.020  1.371
 ZK7  F56  C51   single    1.336  0.020  1.336
 ZK7  O12  C10   double    1.224  0.020  1.224
 ZK7  C11  C10   single    1.531  0.020  1.531
 ZK7  O39  S37   double    1.451  0.020  1.451
 ZK7  O15  C14   single    1.342  0.020  1.342
 ZK7  O15  C17   single    1.414  0.020  1.414
 ZK7  O07  C06   double    1.216  0.020  1.216
 ZK7  C10  N05   single    1.342  0.020  1.342
 ZK7  C51  C17   single    1.523  0.020  1.523
 ZK7  C51  F57   single    1.337  0.020  1.337
 ZK7  C14  O16   double    1.213  0.020  1.213
 ZK7  N08  C06   single    1.352  0.020  1.352
 ZK7  O38  S37   double    1.453  0.020  1.453
 ZK7  N35  S37   single    1.689  0.020  1.689
 ZK7  S37  C40   single    1.769  0.020  1.769
 ZK7  C06  C01   single    1.520  0.020  1.520
 ZK7  C17  C54   single    1.545  0.020  1.545
 ZK7  C17  C52   single    1.543  0.020  1.543
 ZK7  N05  C01   single    1.453  0.020  1.453
 ZK7  N05  C04   single    1.457  0.020  1.457
 ZK7  C54  C53   single    1.542  0.020  1.542
 ZK7  C52  C53   single    1.542  0.020  1.542
 ZK7  C01  C02   single    1.533  0.020  1.533
 ZK7  C04  C03   single    1.518  0.020  1.518
 ZK7  C40  C42   single    1.501  0.020  1.501
 ZK7  C40  C43   single    1.507  0.020  1.507
 ZK7  C40  C41   single    1.502  0.020  1.502
 ZK7  C42  C41   single    1.490  0.020  1.490
 ZK7  C02  C03   single    1.521  0.020  1.521
 ZK7  C03  O20   single    1.429  0.020  1.429
 ZK7  O20  C21   single    1.330  0.020  1.330
 ZK7  C33  C26   single    1.493  0.020  1.493
 ZK7  C21  C26   aromatic  1.440  0.020  1.440
 ZK7  C21  N22   aromatic  1.292  0.020  1.292
 ZK7  C26  N25   aromatic  1.298  0.020  1.298
 ZK7  N22  C23   aromatic  1.357  0.020  1.357
 ZK7  N25  C24   aromatic  1.357  0.020  1.357
 ZK7  C23  C24   aromatic  1.408  0.020  1.408
 ZK7  C23  C27   aromatic  1.407  0.020  1.407
 ZK7  C24  C30   aromatic  1.409  0.020  1.409
 ZK7  C27  C28   aromatic  1.378  0.020  1.378
 ZK7  C30  C29   aromatic  1.366  0.020  1.366
 ZK7  C28  C29   aromatic  1.417  0.020  1.417
 ZK7  C28  O31   single    1.341  0.020  1.341
 ZK7  C32  O31   single    1.414  0.020  1.414
 ZK7  C01  H011  single    0.970  0.020  1.090
 ZK7  C02  H022  single    0.970  0.020  1.090
 ZK7  C02  H021  single    0.970  0.020  1.090
 ZK7  C03  H031  single    0.970  0.020  1.090
 ZK7  C04  H042  single    0.970  0.020  1.090
 ZK7  C04  H041  single    0.970  0.020  1.090
 ZK7  C11  H111  single    0.970  0.020  1.090
 ZK7  C18  H181  single    0.970  0.020  1.090
 ZK7  C18  H182  single    0.970  0.020  1.090
 ZK7  C19  H191  single    0.970  0.020  1.090
 ZK7  C19  H192  single    0.970  0.020  1.090
 ZK7  C27  H271  single    0.930  0.020  1.080
 ZK7  C29  H291  single    0.930  0.020  1.080
 ZK7  C30  H301  single    0.930  0.020  1.080
 ZK7  C32  H322  single    0.970  0.020  1.090
 ZK7  C32  H323  single    0.970  0.020  1.090
 ZK7  C32  H321  single    0.970  0.020  1.090
 ZK7  C33  H331  single    0.970  0.020  1.090
 ZK7  C33  H332  single    0.970  0.020  1.090
 ZK7  C33  H333  single    0.970  0.020  1.090
 ZK7  C41  H411  single    0.970  0.020  1.090
 ZK7  C41  H412  single    0.970  0.020  1.090
 ZK7  C42  H421  single    0.970  0.020  1.090
 ZK7  C42  H422  single    0.970  0.020  1.090
 ZK7  C43  H433  single    0.970  0.020  1.090
 ZK7  C43  H431  single    0.970  0.020  1.090
 ZK7  C43  H432  single    0.970  0.020  1.090
 ZK7  C44  H441  single    0.970  0.020  1.090
 ZK7  C45  H451  single    0.930  0.020  1.080
 ZK7  C46  H461  single    0.930  0.020  1.080
 ZK7  C47  H471  single    0.970  0.020  1.090
 ZK7  C47  H472  single    0.970  0.020  1.090
 ZK7  C48  H482  single    0.970  0.020  1.090
 ZK7  C48  H481  single    0.970  0.020  1.090
 ZK7  C49  H491  single    0.970  0.020  1.090
 ZK7  C49  H492  single    0.970  0.020  1.090
 ZK7  C50  H501  single    0.970  0.020  1.090
 ZK7  C50  H502  single    0.970  0.020  1.090
 ZK7  C52  H522  single    0.970  0.020  1.090
 ZK7  C52  H521  single    0.970  0.020  1.090
 ZK7  C53  H531  single    0.970  0.020  1.090
 ZK7  C53  H532  single    0.970  0.020  1.090
 ZK7  C54  H542  single    0.970  0.020  1.090
 ZK7  C54  H541  single    0.970  0.020  1.090
 ZK7  N08  H081  single    0.860  0.020  1.020
 ZK7  N13  H131  single    0.860  0.020  1.020
 ZK7  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
 ZK7  O12   C10  N05   121.05  3.000
 ZK7  N05   C10  C11   119.07  3.000
 ZK7  O12   C10  C11   119.79  3.000
 ZK7  O15   C17  C54   120.61  3.000
 ZK7  C54   C17  C52    90.08  3.000
 ZK7  O15   C17  C52   119.93  3.000
 ZK7  C52   C17  C51   112.69  3.000
 ZK7  C54   C17  C51   111.99  3.000
 ZK7  O15   C17  C51   101.96  3.000
 ZK7  O20   C21  N22   121.29  3.000
 ZK7  N22   C21  C26   123.31  3.000
 ZK7  O20   C21  C26   115.40  3.000
 ZK7  N25   C24  C30   120.22  3.000
 ZK7  C30   C24  C23   118.90  3.000
 ZK7  N25   C24  C23   120.87  3.000
 ZK7  N25   C26  C33   120.23  3.000
 ZK7  N25   C26  C21   119.24  3.000
 ZK7  C33   C26  C21   120.53  3.000
 ZK7  O31   C28  C29   115.21  3.000
 ZK7  O31   C28  C27   124.61  3.000
 ZK7  C29   C28  C27   120.19  3.000
 ZK7  H011  C01  N05   110.55  3.000
 ZK7  H011  C01  C06   110.84  3.000
 ZK7  N05   C01  C06   109.64  3.000
 ZK7  H011  C01  C02   111.22  3.000
 ZK7  N05   C01  C02   103.70  3.000
 ZK7  C06   C01  C02   110.68  3.000
 ZK7  H021  C02  H022  107.55  3.000
 ZK7  H021  C02  C03   114.43  3.000
 ZK7  H022  C02  C03   107.72  3.000
 ZK7  H021  C02  C01   112.55  3.000
 ZK7  H022  C02  C01   110.76  3.000
 ZK7  C03   C02  C01   103.75  3.000
 ZK7  H031  C03  O20   110.29  3.000
 ZK7  H031  C03  C04   112.47  3.000
 ZK7  O20   C03  C04   106.53  3.000
 ZK7  H031  C03  C02   113.07  3.000
 ZK7  O20   C03  C02   111.51  3.000
 ZK7  C04   C03  C02   102.59  3.000
 ZK7  H041  C04  H042  108.66  3.000
 ZK7  H041  C04  N05   111.56  3.000
 ZK7  H042  C04  N05   112.07  3.000
 ZK7  H041  C04  C03   109.42  3.000
 ZK7  H042  C04  C03   112.20  3.000
 ZK7  N05   C04  C03   102.86  3.000
 ZK7  O07   C06  N08   122.09  3.000
 ZK7  N08   C06  C01   116.41  3.000
 ZK7  O07   C06  C01   121.41  3.000
 ZK7  N08   C09  C49   117.73  3.000
 ZK7  N08   C09  C44   115.04  3.000
 ZK7  C49   C09  C44    58.59  3.000
 ZK7  N08   C09  C34   116.57  3.000
 ZK7  C49   C09  C34   116.74  3.000
 ZK7  C44   C09  C34   119.68  3.000
 ZK7  H111  C11  N13   109.28  3.000
 ZK7  H111  C11  C18   108.42  3.000
 ZK7  N13   C11  C18   109.17  3.000
 ZK7  H111  C11  C10   111.41  3.000
 ZK7  N13   C11  C10   109.85  3.000
 ZK7  C18   C11  C10   108.67  3.000
 ZK7  H182  C18  H181  106.51  3.000
 ZK7  H182  C18  C19   108.74  3.000
 ZK7  H181  C18  C19   110.77  3.000
 ZK7  H182  C18  C11   108.26  3.000
 ZK7  H181  C18  C11   109.12  3.000
 ZK7  C19   C18  C11   113.20  3.000
 ZK7  H192  C19  H191  105.70  3.000
 ZK7  H192  C19  C50   109.08  3.000
 ZK7  H191  C19  C50   109.72  3.000
 ZK7  H192  C19  C18   110.51  3.000
 ZK7  H191  C19  C18   108.00  3.000
 ZK7  C50   C19  C18   113.54  3.000
 ZK7  N22   C23  C27   119.52  3.000
 ZK7  C27   C23  C24   120.45  3.000
 ZK7  N22   C23  C24   120.03  3.000
 ZK7  H271  C27  C23   117.92  3.000
 ZK7  H271  C27  C28   122.58  3.000
 ZK7  C23   C27  C28   119.50  3.000
 ZK7  H291  C29  C30   120.62  3.000
 ZK7  H291  C29  C28   118.91  3.000
 ZK7  C30   C29  C28   120.47  3.000
 ZK7  H301  C30  C29   120.62  3.000
 ZK7  H301  C30  C24   118.90  3.000
 ZK7  C29   C30  C24   120.48  3.000
 ZK7  H321  C32  H323  108.81  3.000
 ZK7  H321  C32  H322  108.86  3.000
 ZK7  H323  C32  H322  108.88  3.000
 ZK7  H321  C32  O31   111.85  3.000
 ZK7  H323  C32  O31   111.83  3.000
 ZK7  H322  C32  O31   106.52  3.000
 ZK7  H333  C33  H332  106.91  3.000
 ZK7  H333  C33  H331  108.51  3.000
 ZK7  H332  C33  H331  108.58  3.000
 ZK7  H333  C33  C26   111.38  3.000
 ZK7  H332  C33  C26   111.47  3.000
 ZK7  H331  C33  C26   109.88  3.000
 ZK7  O36   C34  N35   122.03  3.000
 ZK7  N35   C34  C09   114.47  3.000
 ZK7  O36   C34  C09   123.49  3.000
 ZK7  S37   C40  C43   113.79  3.000
 ZK7  C43   C40  C42   120.49  3.000
 ZK7  S37   C40  C42   115.03  3.000
 ZK7  C43   C40  C41   121.20  3.000
 ZK7  C42   C40  C41    59.49  3.000
 ZK7  S37   C40  C41   116.40  3.000
 ZK7  H412  C41  H411  114.46  3.000
 ZK7  H412  C41  C42   119.09  3.000
 ZK7  H411  C41  C42   117.88  3.000
 ZK7  H412  C41  C40   115.46  3.000
 ZK7  H411  C41  C40   119.21  3.000
 ZK7  C42   C41  C40    60.21  3.000
 ZK7  H422  C42  H421  114.40  3.000
 ZK7  H422  C42  C41   118.03  3.000
 ZK7  H421  C42  C41   119.02  3.000
 ZK7  H422  C42  C40   119.43  3.000
 ZK7  H421  C42  C40   115.22  3.000
 ZK7  C41   C42  C40    60.29  3.000
 ZK7  H432  C43  H431  108.66  3.000
 ZK7  H432  C43  H433  107.94  3.000
 ZK7  H431  C43  H433  107.53  3.000
 ZK7  H432  C43  C40   111.50  3.000
 ZK7  H431  C43  C40   112.13  3.000
 ZK7  H433  C43  C40   108.92  3.000
 ZK7  H441  C44  C49   113.85  3.000
 ZK7  H441  C44  C45   114.12  3.000
 ZK7  C49   C44  C45   123.54  3.000
 ZK7  H441  C44  C09   109.75  3.000
 ZK7  C49   C44  C09    59.74  3.000
 ZK7  C45   C44  C09   125.00  3.000
 ZK7  H451  C45  C46   118.38  3.000
 ZK7  H451  C45  C44   117.21  3.000
 ZK7  C46   C45  C44   124.36  3.000
 ZK7  H461  C46  C47   114.95  3.000
 ZK7  H461  C46  C45   116.99  3.000
 ZK7  C47   C46  C45   128.04  3.000
 ZK7  H472  C47  H471  106.38  3.000
 ZK7  H472  C47  C48   108.46  3.000
 ZK7  H471  C47  C48   109.77  3.000
 ZK7  H472  C47  C46   109.28  3.000
 ZK7  H471  C47  C46   111.32  3.000
 ZK7  C48   C47  C46   111.47  3.000
 ZK7  H481  C48  H482  106.05  3.000
 ZK7  H481  C48  C50   109.05  3.000
 ZK7  H482  C48  C50   108.93  3.000
 ZK7  H481  C48  C47   108.98  3.000
 ZK7  H482  C48  C47   108.75  3.000
 ZK7  C50   C48  C47   114.73  3.000
 ZK7  H492  C49  H491  114.71  3.000
 ZK7  H492  C49  C44   118.77  3.000
 ZK7  H491  C49  C44   118.16  3.000
 ZK7  H492  C49  C09   116.93  3.000
 ZK7  H491  C49  C09   116.37  3.000
 ZK7  C44   C49  C09    61.67  3.000
 ZK7  H502  C50  H501  105.62  3.000
 ZK7  H502  C50  C48   107.68  3.000
 ZK7  H501  C50  C48   109.50  3.000
 ZK7  H502  C50  C19   109.09  3.000
 ZK7  H501  C50  C19   110.00  3.000
 ZK7  C48   C50  C19   114.56  3.000
 ZK7  F57   C51  F56   107.12  3.000
 ZK7  F57   C51  F55   107.15  3.000
 ZK7  F56   C51  F55   107.39  3.000
 ZK7  F57   C51  C17   111.49  3.000
 ZK7  F56   C51  C17   111.89  3.000
 ZK7  F55   C51  C17   111.53  3.000
 ZK7  H521  C52  H522  107.96  3.000
 ZK7  H521  C52  C53   117.30  3.000
 ZK7  H522  C52  C53   112.82  3.000
 ZK7  H521  C52  C17   116.60  3.000
 ZK7  H522  C52  C17   112.37  3.000
 ZK7  C53   C52  C17    88.99  3.000
 ZK7  H532  C53  H531  108.46  3.000
 ZK7  H532  C53  C54   115.27  3.000
 ZK7  H531  C53  C54   113.49  3.000
 ZK7  H532  C53  C52   115.22  3.000
 ZK7  H531  C53  C52   113.48  3.000
 ZK7  C54   C53  C52    90.19  3.000
 ZK7  H541  C54  H542  107.78  3.000
 ZK7  H541  C54  C53   113.06  3.000
 ZK7  H542  C54  C53   117.14  3.000
 ZK7  H541  C54  C17   112.77  3.000
 ZK7  H542  C54  C17   116.43  3.000
 ZK7  C53   C54  C17    88.92  3.000
 ZK7  C04   N05  C01   112.18  3.000
 ZK7  C04   N05  C10   128.72  3.000
 ZK7  C01   N05  C10   119.04  3.000
 ZK7  H081  N08  C09   119.00  3.000
 ZK7  H081  N08  C06   119.95  3.000
 ZK7  C09   N08  C06   119.41  3.000
 ZK7  H131  N13  C14   119.97  3.000
 ZK7  H131  N13  C11   119.03  3.000
 ZK7  C14   N13  C11   120.76  3.000
 ZK7  C23   N22  C21   117.53  3.000
 ZK7  C26   N25  C24   119.01  3.000
 ZK7  H351  N35  S37   116.44  3.000
 ZK7  H351  N35  C34   119.35  3.000
 ZK7  S37   N35  C34   122.00  3.000
 ZK7  C14   O15  C17   121.46  3.000
 ZK7  C03   O20  C21   118.80  3.000
 ZK7  C32   O31  C28   118.54  3.000
 ZK7  O39   S37  O38   118.74  3.000
 ZK7  O38   S37  N35   108.88  3.000
 ZK7  O39   S37  N35   108.39  3.000
 ZK7  N35   S37  C40    98.89  3.000
 ZK7  O38   S37  C40   110.68  3.000
 ZK7  O39   S37  C40   109.40  3.000
 ZK7  O16   C14  O15   125.02  3.000
 ZK7  O16   C14  N13   124.20  3.000
 ZK7  O15   C14  N13   110.78  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
 ZK7  CONST_01  C24   N25  C26  C21      0.00   0.0  0
 ZK7  CONST_02  C24   C23  N22  C21      0.00   0.0  0
 ZK7  CONST_03  C27   C23  N22  C21    180.00   0.0  0
 ZK7  CONST_04  C28   C27  C23  C24      0.00   0.0  0
 ZK7  CONST_05  C28   C29  C30  C24      0.00   0.0  0
 ZK7  CONST_06  C23   N22  C21  C26      0.00   0.0  0
 ZK7  CONST_07  C23   C24  N25  C26      0.00   0.0  0
 ZK7  CONST_08  C30   C24  N25  C26    180.00   0.0  0
 ZK7  CONST_09  N22   C23  C27  C28    180.00   0.0  0
 ZK7  CONST_10  C29   C30  C24  C23      0.00   0.0  0
 ZK7  CONST_11  C29   C28  C27  C23      0.00   0.0  0
 ZK7  CONST_12  N25   C24  C23  C27    180.00   0.0  0
 ZK7  CONST_13  C30   C24  C23  C27      0.00   0.0  0
 ZK7  CONST_14  C30   C29  C28  C27      0.00   0.0  0
 ZK7  CONST_15  N25   C24  C30  C29    180.00   0.0  0
 ZK7  CONST_16  N22   C23  C24  C30    180.00   0.0  0
 ZK7  CONST_17  N25   C26  C21  N22      0.00   0.0  0
 ZK7  CONST_18  N25   C24  C23  N22      0.00   0.0  0
 ZK7  CONST_19  C09   N08  C06  C01    180.00   0.0  0
 ZK7  CONST_20  C11   C10  N05  C01    180.00   0.0  0
 ZK7  CONST_21  C11   C10  N05  C04      0.00   0.0  0
 ZK7  CONST_22  C33   C26  N25  C24    180.00   0.0  0
 ZK7  CONST_23  O20   C21  N22  C23    180.00   0.0  0
 ZK7  CONST_24  O31   C28  C27  C23    180.00   0.0  0
 ZK7  CONST_25  O31   C28  C29  C30    180.00   0.0  0
 ZK7  CONST_26  N22   C21  C26  C33    180.00   0.0  0
 ZK7  CONST_27  O20   C21  C26  N25    180.00   0.0  0
 ZK7  CONST_28  O12   C10  N05  C01      0.00   0.0  0
 ZK7  CONST_29  O12   C10  N05  C04    180.00   0.0  0
 ZK7  CONST_30  O07   C06  N08  C09      0.00   0.0  0
 ZK7  CONST_31  H271  C27  C23  C24    180.00   0.0  0
 ZK7  CONST_32  H291  C29  C30  C24    180.00   0.0  0
 ZK7  CONST_33  H301  C30  C29  C28    180.00   0.0  0
 ZK7  CONST_34  H301  C30  C24  C23    180.00   0.0  0
 ZK7  CONST_35  H291  C29  C28  C27    180.00   0.0  0
 ZK7  CONST_36  H271  C27  C28  C29    180.00   0.0  0
 ZK7  CONST_37  H271  C27  C23  N22      0.00   0.0  0
 ZK7  CONST_38  H301  C30  C24  N25      0.00   0.0  0
 ZK7  CONST_39  H081  N08  C06  C01      0.00   0.0  0
 ZK7  CONST_40  H081  N08  C06  O07    180.00   0.0  0
 ZK7  CONST_41  S37   N35  C34  C09    180.00   0.0  0
 ZK7  CONST_42  H351  N35  C34  C09      0.00   0.0  0
 ZK7  CONST_43  S37   N35  C34  O36      0.00   0.0  0
 ZK7  CONST_44  H351  N35  C34  O36    180.00   0.0  0
 ZK7  Var_01    C47   C46  C45  C44     -4.27   0.0  0
 ZK7  Var_02    C03   C04  N05  C10   -156.33  30.0  3
 ZK7  Var_03    C52   C53  C54  C17    -10.21  30.0  1
 ZK7  Var_04    C03   C04  N05  C01     20.97  30.0  3
 ZK7  Var_05    C44   C09  N08  C06     67.70  30.0  1
 ZK7  Var_06    C49   C09  N08  C06    133.85  30.0  1
 ZK7  Var_07    C46   C45  C44  C09    120.90  30.0  1
 ZK7  Var_08    C45   C44  C49  C09   -114.20  30.0  3
 ZK7  Var_09    C50   C19  C18  C11   -172.59  30.0  1
 ZK7  Var_10    C48   C50  C19  C18    102.82  30.0  1
 ZK7  Var_11    C47   C48  C50  C19    -65.94  30.0  1
 ZK7  Var_12    N08   C09  C49  C44   -103.84  30.0  3
 ZK7  Var_13    C48   C47  C46  C45   -120.90  30.0  1
 ZK7  Var_14    N08   C09  C44  C45   -139.68  30.0  1
 ZK7  Var_15    C49   C44  C45  C46   -165.00  30.0  1
 ZK7  Var_16    C50   C48  C47  C46    179.62  30.0  1
 ZK7  Var_17    C03   O20  C21  C26    178.54  30.0  1
 ZK7  Var_18    N22   C21  O20  C03     -1.66  30.0  2
 ZK7  Var_19    C34   C09  N08  C06    -79.93  30.0  1
 ZK7  Var_20    C45   C44  C09  C34      6.87  30.0  1
 ZK7  Var_21    C49   C44  C09  C34   -105.00  30.0  1
 ZK7  Var_22    S37   C40  C42  C41    107.13  30.0  1
 ZK7  Var_23    C43   C40  C42  C41   -110.54  30.0  1
 ZK7  Var_24    H461  C46  C45  C44    177.28   0.0  0
 ZK7  Var_25    H451  C45  C46  C47    178.49   0.0  0
 ZK7  Var_26    H042  C04  N05  C10    -35.62  30.0  3
 ZK7  Var_27    H041  C04  N05  C10     86.48  30.0  3
 ZK7  Var_28    H531  C53  C54  C17    105.63  30.0  1
 ZK7  Var_29    H532  C53  C54  C17   -128.43  30.0  1
 ZK7  Var_30    H531  C53  C52  C17   -105.63  30.0  1
 ZK7  Var_31    H532  C53  C52  C17    128.48  30.0  1
 ZK7  Var_32    H042  C04  N05  C01    141.68  30.0  3
 ZK7  Var_33    H041  C04  N05  C01    -96.22  30.0  3
 ZK7  Var_34    H451  C45  C44  C09    -61.83  30.0  1
 ZK7  Var_35    H491  C49  C44  C09    106.49  30.0  3
 ZK7  Var_36    H492  C49  C44  C09   -106.92  30.0  3
 ZK7  Var_37    H441  C44  C49  C09     99.78  30.0  3
 ZK7  Var_38    H191  C19  C18  C11     65.51  30.0  1
 ZK7  Var_39    H192  C19  C18  C11    -49.66  30.0  1
 ZK7  Var_40    H501  C50  C19  C18    -21.01  30.0  1
 ZK7  Var_41    H502  C50  C19  C18   -136.43  30.0  1
 ZK7  Var_42    H482  C48  C50  C19    171.92  30.0  1
 ZK7  Var_43    H481  C48  C50  C19     56.61  30.0  1
 ZK7  Var_44    H411  C41  C42  C40   -109.47  30.0  1
 ZK7  Var_45    H412  C41  C42  C40    104.39  30.0  1
 ZK7  Var_46    H421  C42  C41  C40   -104.14  30.0  1
 ZK7  Var_47    H422  C42  C41  C40    109.71  30.0  1
 ZK7  Var_48    H081  N08  C09  C44    -97.71  30.0  1
 ZK7  Var_49    H471  C47  C46  C45      2.03  30.0  1
 ZK7  Var_50    H472  C47  C46  C45    119.24  30.0  1
 ZK7  Var_51    H491  C49  C44  C45     -7.71  30.0  3
 ZK7  Var_52    H492  C49  C44  C45    138.88  30.0  3
 ZK7  Var_53    H441  C44  C45  C46    -19.06  30.0  1
 ZK7  Var_54    H482  C48  C47  C46    -58.14  30.0  1
 ZK7  Var_55    H481  C48  C47  C46     57.04  30.0  1
 ZK7  Var_56    H501  C50  C48  C47     58.16  30.0  1
 ZK7  Var_57    H502  C50  C48  C47    172.53  30.0  1
 ZK7  Var_58    H461  C46  C47  C48     57.58  30.0  1
 ZK7  Var_59    H191  C19  C50  C48   -136.24  30.0  1
 ZK7  Var_60    H192  C19  C50  C48    -20.90  30.0  1
 ZK7  Var_61    H451  C45  C44  C49     12.27  30.0  1
 ZK7  Var_62    H081  N08  C09  C49    -31.55  30.0  1
 ZK7  Var_63    H471  C47  C48  C50     55.81  30.0  1
 ZK7  Var_64    H472  C47  C48  C50    -60.03  30.0  1
 ZK7  Var_65    H181  C18  C19  C50    -49.66  30.0  1
 ZK7  Var_66    H182  C18  C19  C50     67.05  30.0  1
 ZK7  Var_67    H542  C54  C53  C52   -129.59  30.0  1
 ZK7  Var_68    H541  C54  C53  C52    104.16  30.0  1
 ZK7  Var_69    H522  C52  C53  C54   -103.70  30.0  1
 ZK7  Var_70    H521  C52  C53  C54    129.89  30.0  1
 ZK7  Var_71    H441  C44  C09  N08      1.72  30.0  1
 ZK7  Var_72    H491  C49  C09  N08    146.82  30.0  3
 ZK7  Var_73    H492  C49  C09  N08      6.00  30.0  3
 ZK7  Var_74    C32   O31  C28  C27     -0.42  30.0  2
 ZK7  Var_75    C32   O31  C28  C29    179.73  30.0  2
 ZK7  Var_76    O39   S37  C40  C41    170.17  30.0  3
 ZK7  Var_77    O38   S37  C40  C41     37.51  30.0  3
 ZK7  Var_78    N35   S37  C40  C41    -76.64  30.0  3
 ZK7  Var_79    O39   S37  C40  C42    103.36  30.0  3
 ZK7  Var_80    O38   S37  C40  C42    -29.31  30.0  3
 ZK7  Var_81    N35   S37  C40  C42   -143.46  30.0  3
 ZK7  Var_82    O36   C34  C09  C44     30.16  30.0  3
 ZK7  Var_83    N35   C34  C09  C44   -150.70  30.0  3
 ZK7  Var_84    O36   C34  C09  C49    -37.22  30.0  3
 ZK7  Var_85    N35   C34  C09  C49    141.91  30.0  3
 ZK7  Var_86    O36   C34  C09  N08    176.22  30.0  3
 ZK7  Var_87    N35   C34  C09  N08     -4.65  30.0  3
 ZK7  Var_88    H331  C33  C26  C21   -179.51  30.0  2
 ZK7  Var_89    H332  C33  C26  C21    -59.10  30.0  2
 ZK7  Var_90    H333  C33  C26  C21     60.22  30.0  2
 ZK7  Var_91    H441  C44  C09  C34    148.27  30.0  1
 ZK7  Var_92    H491  C49  C09  C34      0.66  30.0  3
 ZK7  Var_93    H492  C49  C09  C34   -140.16  30.0  3
 ZK7  Var_94    H081  N08  C09  C34    114.67  30.0  1
 ZK7  Var_95    H433  C43  C40  C41    -31.78  30.0  3
 ZK7  Var_96    H431  C43  C40  C41     87.11  30.0  3
 ZK7  Var_97    H432  C43  C40  C41   -150.78  30.0  3
 ZK7  Var_98    H433  C43  C40  C42     38.83  30.0  3
 ZK7  Var_99    H431  C43  C40  C42    157.72  30.0  3
 ZK7  Var_100   H432  C43  C40  C42    -80.18  30.0  3
 ZK7  Var_101   H421  C42  C40  C43     -0.13  30.0  1
 ZK7  Var_102   H422  C42  C40  C43    142.04  30.0  1
 ZK7  Var_103   H411  C41  C40  C43   -143.34  30.0  1
 ZK7  Var_104   H412  C41  C40  C43     -0.99  30.0  1
 ZK7  Var_105   H331  C33  C26  N25      0.57  30.0  2
 ZK7  Var_106   H332  C33  C26  N25    120.98  30.0  2
 ZK7  Var_107   H333  C33  C26  N25   -119.70  30.0  2
 ZK7  Var_108   H421  C42  C40  S37   -142.46  30.0  1
 ZK7  Var_109   H422  C42  C40  S37     -0.28  30.0  1
 ZK7  Var_110   H411  C41  C40  S37      2.48  30.0  1
 ZK7  Var_111   H412  C41  C40  S37    144.83  30.0  1
 ZK7  Var_112   H461  C46  C45  H451     0.04   0.0  0
 ZK7  Var_113   N13   C14  O15  C17   -179.93  30.0  3
 ZK7  Var_114   O16   C14  O15  C17     -0.01  30.0  3
 ZK7  Var_115   O15   C14  N13  C11   -174.62  30.0  2
 ZK7  Var_116   O16   C14  N13  C11      5.47  30.0  2
 ZK7  Var_117   C40   S37  N35  C34   -173.09  30.0  3
 ZK7  Var_118   O39   S37  C40  C43    -41.50  30.0  3
 ZK7  Var_119   O38   S37  C40  C43   -174.17  30.0  3
 ZK7  Var_120   N35   S37  C40  C43     71.68  30.0  3
 ZK7  Var_121   H322  C32  O31  C28   -179.61  30.0  3
 ZK7  Var_122   H323  C32  O31  C28    -60.77  30.0  3
 ZK7  Var_123   H321  C32  O31  C28     61.57  30.0  3
 ZK7  Var_124   H351  N35  S37  C40     23.92  30.0  1
 ZK7  Var_125   H433  C43  C40  S37   -178.41  30.0  3
 ZK7  Var_126   H431  C43  C40  S37    -59.53  30.0  3
 ZK7  Var_127   H432  C43  C40  S37     62.58  30.0  3
 ZK7  Var_128   O39   S37  N35  C34    -59.12  30.0  3
 ZK7  Var_129   O38   S37  N35  C34     71.36  30.0  3
 ZK7  Var_130   H131  N13  C14  O15     -0.25  30.0  1
 ZK7  Var_131   H131  N13  C14  O16    179.83  30.0  1
 ZK7  Var_132   H351  N35  S37  O38    -91.62  30.0  1
 ZK7  Var_133   H351  N35  S37  O39    137.89  30.0  1

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
 ZK7  chir_01  C17  C51  C54  C52  positiv
 ZK7  chir_02  C01  C06  N05  C02  negativ
 ZK7  chir_03  C03  O20  C02  C04  positiv
 ZK7  chir_05  C11  C18  N13  C10  positiv
 ZK7  chir_06  C09  C49  C34  N08  both
 ZK7  chir_07  C40  C41  C43  C42  both
 ZK7  chir_08  C44  C45  C49  C09  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
 ZK7  plan-1  N13   0.020
 ZK7  plan-1  O15   0.020
 ZK7  plan-1  O16   0.020
 ZK7  plan-1  C14   0.020
 ZK7  plan-2  C10   0.020
 ZK7  plan-2  C01   0.020
 ZK7  plan-2  C04   0.020
 ZK7  plan-2  C11   0.020
 ZK7  plan-2  N05   0.020
 ZK7  plan-2  O12   0.020
 ZK7  plan-3  C01   0.020
 ZK7  plan-3  C06   0.020
 ZK7  plan-3  C09   0.020
 ZK7  plan-3  N08   0.020
 ZK7  plan-3  O07   0.020
 ZK7  plan-3  H081  0.020
 ZK7  plan-4  C09   0.020
 ZK7  plan-4  C34   0.020
 ZK7  plan-4  N35   0.020
 ZK7  plan-4  O36   0.020
 ZK7  plan-4  S37   0.020
 ZK7  plan-4  H351  0.020
 ZK7  plan-5  C21   0.020
 ZK7  plan-5  C24   0.020
 ZK7  plan-5  C26   0.020
 ZK7  plan-5  C28   0.020
 ZK7  plan-5  C23   0.020
 ZK7  plan-5  C27   0.020
 ZK7  plan-5  C29   0.020
 ZK7  plan-5  C30   0.020
 ZK7  plan-5  C33   0.020
 ZK7  plan-5  N22   0.020
 ZK7  plan-5  N25   0.020
 ZK7  plan-5  O20   0.020
 ZK7  plan-5  O31   0.020
 ZK7  plan-5  H271  0.020
 ZK7  plan-5  H291  0.020
 ZK7  plan-5  H301  0.020
 ZK7  plan-6  C44   0.020
 ZK7  plan-6  C45   0.020
 ZK7  plan-6  C46   0.020
 ZK7  plan-6  C47   0.020
 ZK7  plan-6  H451  0.020
 ZK7  plan-6  H461  0.020

