# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Aug  5 15:02:36 2022
#   Inital geometry file: a 233 line input string
#   Ligand name: (2R)-1,1,1-trifluoropropan-2-yl {(2R,4R,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)O[C@H](C)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
 ZKJ  ZKJ  "(2R)-1,1,1-trifluoropropan-2-yl {(2R,4R,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  100  55  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZKJ
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
 ZKJ  C10   C  C     0   0.565  -15.7963  -20.5672  15.5020
 ZKJ  C17   C  CH1   0  -0.171  -19.3086  -17.6182  13.0922
 ZKJ  C21   C  CR6   0   0.467  -13.4271  -16.0249  15.9779
 ZKJ  C24   C  CR66  0   0.180  -12.0981  -13.7820  15.4523
 ZKJ  C26   C  CR6   0   0.134  -13.8490  -15.1523  14.9126
 ZKJ  C28   C  CR6   0   0.390   -9.8664  -13.1936  17.0353
 ZKJ  C01   C  CH1   0  -0.178  -13.4881  -19.8704  15.5974
 ZKJ  C02   C  CH2   0  -0.510  -12.7147  -18.9887  16.5846
 ZKJ  C03   C  CH1   0  -0.038  -13.7922  -18.0700  17.1415
 ZKJ  C04   C  CH2   0  -0.286  -14.9742  -19.0047  17.2968
 ZKJ  C06   C  C     0   0.560  -12.9542  -21.2951  15.5580
 ZKJ  C09   C  CT    0   0.046  -12.0084  -23.0347  14.1907
 ZKJ  C11   C  CH1   0  -0.163  -17.1930  -20.6583  16.1242
 ZKJ  C18   C  CH2   0  -0.476  -17.4486  -22.0991  16.5713
 ZKJ  C19   C  CH2   0  -0.462  -16.5566  -22.5240  17.7352
 ZKJ  C23   C  CR66  0   0.278  -11.6960  -14.6543  16.4812
 ZKJ  C27   C  CR16  0  -0.458  -10.5725  -14.3534  17.2718
 ZKJ  C29   C  CR16  0  -0.335  -10.2677  -12.3145  16.0000
 ZKJ  C30   C  CR16  0  -0.293  -11.3568  -12.6048  15.2280
 ZKJ  C32   C  CH3   0  -0.438   -8.3312  -13.6308  18.7833
 ZKJ  C33   C  CH3   0  -0.730  -15.0373  -15.4922  14.0748
 ZKJ  C34   C  C     0   0.615  -10.7604  -23.5637  14.8197
 ZKJ  C40   C  CT    0  -0.281   -8.4829  -21.5196  17.3010
 ZKJ  C41   C  CH2   0  -0.461   -7.1093  -20.9634  17.5375
 ZKJ  C42   C  CH2   0  -0.465   -8.0681  -20.2220  16.6691
 ZKJ  C43   C  CH3   0  -0.652   -9.5006  -21.5513  18.4120
 ZKJ  C44   C  CH1   0  -0.289  -13.2247  -23.9529  14.0266
 ZKJ  C45   C  C1    0  -0.205  -13.3415  -25.3090  14.5955
 ZKJ  C46   C  C1    0  -0.200  -14.3370  -25.7081  15.3909
 ZKJ  C47   C  CH2   0  -0.499  -15.4753  -24.8896  15.9170
 ZKJ  C48   C  CH2   0  -0.426  -15.4908  -24.8517  17.4470
 ZKJ  C49   C  CH2   0  -0.471  -12.3784  -23.6145  12.8523
 ZKJ  C50   C  CH2   0  -0.431  -16.6223  -24.0242  18.0570
 ZKJ  C51   C  CT    0   0.989  -18.5226  -17.6103  11.7876
 ZKJ  C55   C  CH3   0  -0.686  -20.7918  -17.3956  12.8796
 ZKJ  F52   F  F     0  -0.305  -18.5761  -16.4025  11.2153
 ZKJ  F53   F  F     0  -0.302  -17.2313  -17.9018  11.9839
 ZKJ  F54   F  F     0  -0.305  -18.9910  -18.4955  10.9014
 ZKJ  N05   N  NT    0  -0.468  -14.8401  -19.8772  16.1385
 ZKJ  N08   N  NH1   0  -0.690  -12.3137  -21.6625  14.4238
 ZKJ  N13   N  NH1   0  -0.666  -18.1771  -20.2733  15.1385
 ZKJ  N22   N  N     0  -0.468  -12.3952  -15.7931  16.7194
 ZKJ  N25   N  N     0  -0.397  -13.1787  -14.0654  14.6822
 ZKJ  N35   N  NC1   0  -0.841  -10.0323  -22.6160  15.4935
 ZKJ  O07   O  O     0  -0.446  -13.0712  -22.0404  16.5114
 ZKJ  O12   O  O     0  -0.487  -15.5605  -21.1593  14.4565
 ZKJ  O15   O  O2    0  -0.491  -19.1279  -18.8898  13.6945
 ZKJ  O16   O  O     0  -0.494  -17.5085  -18.1152  15.0750
 ZKJ  O20   O  O2    0  -0.472  -14.1822  -17.1027  16.1648
 ZKJ  O31   O  O2    0  -0.462   -8.7873  -12.8048  17.7296
 ZKJ  O36   O  O     0  -0.434  -10.4097  -24.7186  14.7316
 ZKJ  O38   O  OS    0  -0.637   -7.4995  -22.8644  15.2334
 ZKJ  O39   O  OS    0  -0.634   -8.6843  -24.1348  17.0272
 ZKJ  S37   S  S     0   1.413   -8.5502  -22.9278  16.2343
 ZKJ  H171  H  HCH1  0   0.292  -18.8996  -16.8261  13.7246
 ZKJ  H011  H  HCH1  0   0.290  -13.4839  -19.4271  14.5972
 ZKJ  H022  H  HCH2  0   0.281  -12.3137  -19.5844  17.4073
 ZKJ  H021  H  HCH2  0   0.289  -11.8852  -18.4624  16.1162
 ZKJ  H031  H  HCH1  0   0.288  -13.5117  -17.5848  18.0767
 ZKJ  H041  H  HCH2  0   0.281  -15.9211  -18.4691  17.2993
 ZKJ  H042  H  HCH2  0   0.267  -14.8863  -19.5616  18.2328
 ZKJ  H111  H  HCH1  0   0.277  -17.2888  -20.0072  16.9949
 ZKJ  H181  H  HCH2  0   0.257  -18.4956  -22.1806  16.8756
 ZKJ  H182  H  HCH2  0   0.246  -17.3213  -22.7646  15.7143
 ZKJ  H192  H  HCH2  0   0.241  -15.5150  -22.2514  17.5429
 ZKJ  H191  H  HCH2  0   0.236  -16.8537  -21.9461  18.6142
 ZKJ  H271  H  HCR6  0   0.282  -10.3008  -15.0523  18.0511
 ZKJ  H291  H  HCR6  0   0.270   -9.6985  -11.4094  15.8304
 ZKJ  H301  H  HCR6  0   0.266  -11.6668  -11.9349  14.4362
 ZKJ  H321  H  HCH3  0   0.263   -7.4589  -13.1391  19.2060
 ZKJ  H323  H  HCH3  0   0.231   -9.0871  -13.7457  19.5645
 ZKJ  H322  H  HCH3  0   0.231   -8.0411  -14.6218  18.4256
 ZKJ  H331  H  HCH3  0   0.253  -15.1740  -14.7348  13.3067
 ZKJ  H332  H  HCH3  0   0.254  -14.9191  -16.4624  13.5899
 ZKJ  H333  H  HCH3  0   0.256  -15.9471  -15.5460  14.6745
 ZKJ  H412  H  HCH2  0   0.284   -6.2576  -21.4343  17.0651
 ZKJ  H411  H  HCH2  0   0.286   -6.9230  -20.6029  18.5406
 ZKJ  H421  H  HCH2  0   0.285   -7.8672  -20.1905  15.6058
 ZKJ  H422  H  HCH2  0   0.285   -8.5566  -19.3385  17.0598
 ZKJ  H431  H  HCH3  0   0.257   -9.3959  -20.6490  19.0136
 ZKJ  H432  H  HCH3  0   0.254  -10.5212  -21.5766  18.0301
 ZKJ  H433  H  HCH3  0   0.257   -9.3519  -22.4077  19.0674
 ZKJ  H441  H  HCH1  0   0.298  -14.1312  -23.3630  14.0831
 ZKJ  H451  H  H     0   0.241  -12.5854  -26.0315  14.3168
 ZKJ  H461  H  H     0   0.234  -14.3259  -26.7457  15.7142
 ZKJ  H472  H  HCH2  0   0.235  -15.4376  -23.8739  15.5248
 ZKJ  H471  H  HCH2  0   0.230  -16.4203  -25.3218  15.5690
 ZKJ  H482  H  HCH2  0   0.223  -15.5553  -25.8759  17.8261
 ZKJ  H481  H  HCH2  0   0.218  -14.5336  -24.4560  17.7997
 ZKJ  H492  H  HCH2  0   0.281  -11.7161  -24.3739  12.4563
 ZKJ  H491  H  HCH2  0   0.285  -12.7724  -22.9260  12.1152
 ZKJ  H502  H  HCH2  0   0.219  -17.5903  -24.4334  17.7483
 ZKJ  H501  H  HCH2  0   0.233  -16.5788  -24.1552  19.1405
 ZKJ  H551  H  HCH3  0   0.264  -21.2924  -17.3718  13.8460
 ZKJ  H553  H  HCH3  0   0.254  -20.9742  -16.4384  12.3942
 ZKJ  H552  H  HCH3  0   0.251  -21.2427  -18.1830  12.2774
 ZKJ  H081  H  HNH1  0   0.414  -12.2957  -21.0278  13.6389
 ZKJ  H131  H  HNH1  0   0.410  -18.7232  -20.9905  14.6856
 ZKJ  H351  H  HNC1  0   0.452  -10.2666  -21.6378  15.3609
 ZKJ  C14   C  C     0   0.765  -18.2062  -19.0182  14.6672

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
 ZKJ  F54  C51   single    1.337  0.020  1.337
 ZKJ  F52  C51   single    1.338  0.020  1.338
 ZKJ  C51  F53   single    1.338  0.020  1.338
 ZKJ  C51  C17   single    1.523  0.020  1.523
 ZKJ  C49  C44   single    1.486  0.020  1.486
 ZKJ  C49  C09   single    1.505  0.020  1.505
 ZKJ  C55  C17   single    1.515  0.020  1.515
 ZKJ  C33  C26   single    1.493  0.020  1.493
 ZKJ  C17  O15   single    1.419  0.020  1.419
 ZKJ  O15  C14   single    1.346  0.020  1.346
 ZKJ  N25  C26   aromatic  1.298  0.020  1.298
 ZKJ  N25  C24   aromatic  1.357  0.020  1.357
 ZKJ  C44  C09   single    1.533  0.020  1.533
 ZKJ  C44  C45   single    1.475  0.020  1.475
 ZKJ  C09  N08   single    1.425  0.020  1.425
 ZKJ  C09  C34   single    1.494  0.020  1.494
 ZKJ  C26  C21   aromatic  1.440  0.020  1.440
 ZKJ  O36  C34   double    1.210  0.020  1.210
 ZKJ  C45  C46   double    1.335  0.020  1.335
 ZKJ  N08  C06   single    1.353  0.020  1.353
 ZKJ  O12  C10   double    1.224  0.020  1.224
 ZKJ  C30  C24   aromatic  1.409  0.020  1.409
 ZKJ  C30  C29   aromatic  1.366  0.020  1.366
 ZKJ  C34  N35   single    1.372  0.020  1.372
 ZKJ  C14  N13   single    1.341  0.020  1.341
 ZKJ  C14  O16   double    1.212  0.020  1.212
 ZKJ  C24  C23   aromatic  1.408  0.020  1.408
 ZKJ  C46  C47   single    1.497  0.020  1.497
 ZKJ  N13  C11   single    1.445  0.020  1.445
 ZKJ  O38  S37   double    1.453  0.020  1.453
 ZKJ  C10  N05   single    1.340  0.020  1.340
 ZKJ  C10  C11   single    1.532  0.020  1.532
 ZKJ  C21  O20   single    1.329  0.020  1.329
 ZKJ  C21  N22   aromatic  1.292  0.020  1.292
 ZKJ  C47  C48   single    1.531  0.020  1.531
 ZKJ  N35  S37   single    1.686  0.020  1.686
 ZKJ  C01  C06   single    1.522  0.020  1.522
 ZKJ  C01  N05   single    1.456  0.020  1.456
 ZKJ  C01  C02   single    1.533  0.020  1.533
 ZKJ  C06  O07   double    1.216  0.020  1.216
 ZKJ  C29  C28   aromatic  1.416  0.020  1.416
 ZKJ  O20  C03   single    1.429  0.020  1.429
 ZKJ  N05  C04   single    1.456  0.020  1.456
 ZKJ  C11  C18   single    1.530  0.020  1.530
 ZKJ  C23  N22   aromatic  1.357  0.020  1.357
 ZKJ  C23  C27   aromatic  1.406  0.020  1.406
 ZKJ  S37  O39   double    1.450  0.020  1.450
 ZKJ  S37  C40   single    1.768  0.020  1.768
 ZKJ  C18  C19   single    1.527  0.020  1.527
 ZKJ  C02  C03   single    1.522  0.020  1.522
 ZKJ  C03  C04   single    1.515  0.020  1.515
 ZKJ  C28  C27   aromatic  1.378  0.020  1.378
 ZKJ  C28  O31   single    1.341  0.020  1.341
 ZKJ  C42  C40   single    1.502  0.020  1.502
 ZKJ  C42  C41   single    1.491  0.020  1.491
 ZKJ  C48  C50   single    1.529  0.020  1.529
 ZKJ  C40  C41   single    1.501  0.020  1.501
 ZKJ  C40  C43   single    1.507  0.020  1.507
 ZKJ  C19  C50   single    1.536  0.020  1.536
 ZKJ  O31  C32   single    1.414  0.020  1.414
 ZKJ  C17  H171  single    0.970  0.020  1.090
 ZKJ  C01  H011  single    0.970  0.020  1.090
 ZKJ  C02  H022  single    0.970  0.020  1.090
 ZKJ  C02  H021  single    0.970  0.020  1.090
 ZKJ  C03  H031  single    0.970  0.020  1.090
 ZKJ  C04  H041  single    0.970  0.020  1.090
 ZKJ  C04  H042  single    0.970  0.020  1.090
 ZKJ  C11  H111  single    0.970  0.020  1.090
 ZKJ  C18  H181  single    0.970  0.020  1.090
 ZKJ  C18  H182  single    0.970  0.020  1.090
 ZKJ  C19  H192  single    0.970  0.020  1.090
 ZKJ  C19  H191  single    0.970  0.020  1.090
 ZKJ  C27  H271  single    0.930  0.020  1.080
 ZKJ  C29  H291  single    0.930  0.020  1.080
 ZKJ  C30  H301  single    0.930  0.020  1.080
 ZKJ  C32  H321  single    0.970  0.020  1.090
 ZKJ  C32  H323  single    0.970  0.020  1.090
 ZKJ  C32  H322  single    0.970  0.020  1.090
 ZKJ  C33  H331  single    0.970  0.020  1.090
 ZKJ  C33  H332  single    0.970  0.020  1.090
 ZKJ  C33  H333  single    0.970  0.020  1.090
 ZKJ  C41  H412  single    0.970  0.020  1.090
 ZKJ  C41  H411  single    0.970  0.020  1.090
 ZKJ  C42  H421  single    0.970  0.020  1.090
 ZKJ  C42  H422  single    0.970  0.020  1.090
 ZKJ  C43  H431  single    0.970  0.020  1.090
 ZKJ  C43  H432  single    0.970  0.020  1.090
 ZKJ  C43  H433  single    0.970  0.020  1.090
 ZKJ  C44  H441  single    0.970  0.020  1.090
 ZKJ  C45  H451  single    0.930  0.020  1.080
 ZKJ  C46  H461  single    0.930  0.020  1.080
 ZKJ  C47  H472  single    0.970  0.020  1.090
 ZKJ  C47  H471  single    0.970  0.020  1.090
 ZKJ  C48  H482  single    0.970  0.020  1.090
 ZKJ  C48  H481  single    0.970  0.020  1.090
 ZKJ  C49  H492  single    0.970  0.020  1.090
 ZKJ  C49  H491  single    0.970  0.020  1.090
 ZKJ  C50  H502  single    0.970  0.020  1.090
 ZKJ  C50  H501  single    0.970  0.020  1.090
 ZKJ  C55  H551  single    0.970  0.020  1.090
 ZKJ  C55  H553  single    0.970  0.020  1.090
 ZKJ  C55  H552  single    0.970  0.020  1.090
 ZKJ  N08  H081  single    0.860  0.020  1.020
 ZKJ  N13  H131  single    0.860  0.020  1.020
 ZKJ  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
 ZKJ  O12   C10  N05   121.14  3.000
 ZKJ  N05   C10  C11   119.24  3.000
 ZKJ  O12   C10  C11   119.58  3.000
 ZKJ  H171  C17  O15   110.87  3.000
 ZKJ  H171  C17  C55   109.95  3.000
 ZKJ  O15   C17  C55   108.42  3.000
 ZKJ  H171  C17  C51   107.38  3.000
 ZKJ  O15   C17  C51   107.61  3.000
 ZKJ  C55   C17  C51   112.60  3.000
 ZKJ  O20   C21  N22   121.24  3.000
 ZKJ  N22   C21  C26   123.36  3.000
 ZKJ  O20   C21  C26   115.40  3.000
 ZKJ  N25   C24  C30   120.20  3.000
 ZKJ  C30   C24  C23   118.93  3.000
 ZKJ  N25   C24  C23   120.86  3.000
 ZKJ  N25   C26  C33   120.14  3.000
 ZKJ  N25   C26  C21   119.18  3.000
 ZKJ  C33   C26  C21   120.68  3.000
 ZKJ  O31   C28  C29   115.25  3.000
 ZKJ  O31   C28  C27   124.58  3.000
 ZKJ  C29   C28  C27   120.17  3.000
 ZKJ  H011  C01  N05   110.19  3.000
 ZKJ  H011  C01  C06   110.75  3.000
 ZKJ  N05   C01  C06   109.32  3.000
 ZKJ  H011  C01  C02   110.72  3.000
 ZKJ  N05   C01  C02   103.40  3.000
 ZKJ  C06   C01  C02   112.21  3.000
 ZKJ  H021  C02  H022  107.95  3.000
 ZKJ  H021  C02  C03   113.91  3.000
 ZKJ  H022  C02  C03   108.28  3.000
 ZKJ  H021  C02  C01   112.67  3.000
 ZKJ  H022  C02  C01   110.90  3.000
 ZKJ  C03   C02  C01   103.04  3.000
 ZKJ  H031  C03  O20   110.81  3.000
 ZKJ  H031  C03  C04   112.79  3.000
 ZKJ  O20   C03  C04   105.95  3.000
 ZKJ  H031  C03  C02   113.60  3.000
 ZKJ  C04   C03  C02   102.56  3.000
 ZKJ  O20   C03  C02   110.60  3.000
 ZKJ  H042  C04  H041  108.60  3.000
 ZKJ  H042  C04  N05   111.63  3.000
 ZKJ  H041  C04  N05   112.15  3.000
 ZKJ  H042  C04  C03   109.85  3.000
 ZKJ  H041  C04  C03   112.06  3.000
 ZKJ  N05   C04  C03   102.49  3.000
 ZKJ  O07   C06  N08   122.44  3.000
 ZKJ  O07   C06  C01   121.32  3.000
 ZKJ  N08   C06  C01   116.22  3.000
 ZKJ  N08   C09  C49   117.64  3.000
 ZKJ  N08   C09  C44   115.11  3.000
 ZKJ  C49   C09  C44    58.59  3.000
 ZKJ  N08   C09  C34   116.81  3.000
 ZKJ  C44   C09  C34   119.72  3.000
 ZKJ  C49   C09  C34   116.32  3.000
 ZKJ  H111  C11  N13   108.99  3.000
 ZKJ  H111  C11  C18   108.30  3.000
 ZKJ  N13   C11  C18   109.66  3.000
 ZKJ  H111  C11  C10   111.63  3.000
 ZKJ  C18   C11  C10   109.09  3.000
 ZKJ  N13   C11  C10   109.15  3.000
 ZKJ  H182  C18  H181  106.53  3.000
 ZKJ  H182  C18  C19   111.13  3.000
 ZKJ  H181  C18  C19   109.05  3.000
 ZKJ  H182  C18  C11   108.96  3.000
 ZKJ  H181  C18  C11   108.15  3.000
 ZKJ  C19   C18  C11   112.79  3.000
 ZKJ  H191  C19  H192  105.57  3.000
 ZKJ  H191  C19  C50   109.66  3.000
 ZKJ  H192  C19  C50   108.73  3.000
 ZKJ  H191  C19  C18   107.89  3.000
 ZKJ  H192  C19  C18   110.67  3.000
 ZKJ  C50   C19  C18   113.99  3.000
 ZKJ  N22   C23  C27   119.50  3.000
 ZKJ  C27   C23  C24   120.43  3.000
 ZKJ  N22   C23  C24   120.07  3.000
 ZKJ  H271  C27  C23   117.87  3.000
 ZKJ  H271  C27  C28   122.60  3.000
 ZKJ  C23   C27  C28   119.53  3.000
 ZKJ  H291  C29  C30   120.56  3.000
 ZKJ  H291  C29  C28   118.98  3.000
 ZKJ  C30   C29  C28   120.46  3.000
 ZKJ  H301  C30  C29   120.67  3.000
 ZKJ  H301  C30  C24   118.87  3.000
 ZKJ  C29   C30  C24   120.46  3.000
 ZKJ  H322  C32  H323  108.79  3.000
 ZKJ  H322  C32  H321  108.93  3.000
 ZKJ  H323  C32  H321  108.94  3.000
 ZKJ  H322  C32  O31   111.80  3.000
 ZKJ  H323  C32  O31   111.77  3.000
 ZKJ  H321  C32  O31   106.52  3.000
 ZKJ  H333  C33  H332  106.90  3.000
 ZKJ  H333  C33  H331  108.53  3.000
 ZKJ  H332  C33  H331  108.61  3.000
 ZKJ  H333  C33  C26   111.50  3.000
 ZKJ  H332  C33  C26   111.45  3.000
 ZKJ  H331  C33  C26   109.74  3.000
 ZKJ  O36   C34  N35   122.76  3.000
 ZKJ  N35   C34  C09   113.92  3.000
 ZKJ  O36   C34  C09   123.31  3.000
 ZKJ  S37   C40  C43   113.73  3.000
 ZKJ  C43   C40  C42   120.99  3.000
 ZKJ  S37   C40  C42   116.42  3.000
 ZKJ  C43   C40  C41   120.65  3.000
 ZKJ  C42   C40  C41    59.55  3.000
 ZKJ  S37   C40  C41   115.16  3.000
 ZKJ  H411  C41  H412  114.47  3.000
 ZKJ  H411  C41  C42   119.01  3.000
 ZKJ  H412  C41  C42   117.93  3.000
 ZKJ  H411  C41  C40   115.28  3.000
 ZKJ  H412  C41  C40   119.37  3.000
 ZKJ  C42   C41  C40    60.26  3.000
 ZKJ  H422  C42  H421  114.48  3.000
 ZKJ  H422  C42  C41   119.06  3.000
 ZKJ  H421  C42  C41   117.85  3.000
 ZKJ  H422  C42  C40   115.39  3.000
 ZKJ  H421  C42  C40   119.33  3.000
 ZKJ  C41   C42  C40    60.19  3.000
 ZKJ  H433  C43  H432  108.70  3.000
 ZKJ  H433  C43  H431  107.81  3.000
 ZKJ  H432  C43  H431  107.62  3.000
 ZKJ  H433  C43  C40   111.60  3.000
 ZKJ  H432  C43  C40   111.99  3.000
 ZKJ  H431  C43  C40   108.95  3.000
 ZKJ  H441  C44  C49   113.19  3.000
 ZKJ  H441  C44  C45   114.47  3.000
 ZKJ  C49   C44  C45   123.99  3.000
 ZKJ  H441  C44  C09   109.41  3.000
 ZKJ  C45   C44  C09   124.91  3.000
 ZKJ  C49   C44  C09    59.76  3.000
 ZKJ  H451  C45  C46   118.34  3.000
 ZKJ  H451  C45  C44   117.32  3.000
 ZKJ  C46   C45  C44   124.30  3.000
 ZKJ  H461  C46  C47   115.16  3.000
 ZKJ  H461  C46  C45   117.06  3.000
 ZKJ  C47   C46  C45   127.78  3.000
 ZKJ  H471  C47  H472  106.45  3.000
 ZKJ  H471  C47  C48   108.57  3.000
 ZKJ  H472  C47  C48   109.70  3.000
 ZKJ  H471  C47  C46   109.17  3.000
 ZKJ  H472  C47  C46   110.90  3.000
 ZKJ  C48   C47  C46   111.87  3.000
 ZKJ  H481  C48  H482  106.17  3.000
 ZKJ  H481  C48  C50   108.85  3.000
 ZKJ  H482  C48  C50   108.95  3.000
 ZKJ  H481  C48  C47   108.81  3.000
 ZKJ  H482  C48  C47   108.89  3.000
 ZKJ  C50   C48  C47   114.82  3.000
 ZKJ  H491  C49  H492  114.81  3.000
 ZKJ  H491  C49  C44   118.38  3.000
 ZKJ  H492  C49  C44   118.53  3.000
 ZKJ  H491  C49  C09   116.74  3.000
 ZKJ  H492  C49  C09   116.44  3.000
 ZKJ  C44   C49  C09    61.65  3.000
 ZKJ  H501  C50  H502  105.66  3.000
 ZKJ  H501  C50  C48   107.54  3.000
 ZKJ  H502  C50  C48   109.84  3.000
 ZKJ  H501  C50  C19   108.86  3.000
 ZKJ  H502  C50  C19   110.10  3.000
 ZKJ  C48   C50  C19   114.42  3.000
 ZKJ  F54   C51  F53   106.92  3.000
 ZKJ  F53   C51  F52   107.34  3.000
 ZKJ  F54   C51  F52   107.46  3.000
 ZKJ  F53   C51  C17   111.79  3.000
 ZKJ  F52   C51  C17   110.52  3.000
 ZKJ  F54   C51  C17   112.55  3.000
 ZKJ  H552  C55  H553  108.65  3.000
 ZKJ  H552  C55  H551  108.44  3.000
 ZKJ  H553  C55  H551  107.43  3.000
 ZKJ  H552  C55  C17   112.13  3.000
 ZKJ  H553  C55  C17   110.85  3.000
 ZKJ  H551  C55  C17   109.20  3.000
 ZKJ  C04   N05  C01   112.22  3.000
 ZKJ  C04   N05  C10   128.36  3.000
 ZKJ  C01   N05  C10   119.24  3.000
 ZKJ  H081  N08  C09   118.32  3.000
 ZKJ  H081  N08  C06   119.30  3.000
 ZKJ  C09   N08  C06   119.99  3.000
 ZKJ  H131  N13  C14   119.73  3.000
 ZKJ  H131  N13  C11   119.04  3.000
 ZKJ  C14   N13  C11   120.26  3.000
 ZKJ  C23   N22  C21   117.48  3.000
 ZKJ  C26   N25  C24   119.05  3.000
 ZKJ  H351  N35  S37   116.03  3.000
 ZKJ  H351  N35  C34   118.63  3.000
 ZKJ  S37   N35  C34   123.68  3.000
 ZKJ  C14   O15  C17   118.65  3.000
 ZKJ  C03   O20  C21   119.34  3.000
 ZKJ  C32   O31  C28   118.42  3.000
 ZKJ  O39   S37  O38   118.68  3.000
 ZKJ  O39   S37  N35   108.23  3.000
 ZKJ  O38   S37  N35   108.97  3.000
 ZKJ  O39   S37  C40   109.66  3.000
 ZKJ  N35   S37  C40    98.70  3.000
 ZKJ  O38   S37  C40   110.70  3.000
 ZKJ  O16   C14  O15   124.49  3.000
 ZKJ  O16   C14  N13   124.52  3.000
 ZKJ  O15   C14  N13   110.98  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 ZKJ  CONST_01  C24   N25  C26  C21      0.00   0.0  0
 ZKJ  CONST_02  C24   C23  N22  C21      0.00   0.0  0
 ZKJ  CONST_03  C27   C23  N22  C21    180.00   0.0  0
 ZKJ  CONST_04  C28   C29  C30  C24      0.00   0.0  0
 ZKJ  CONST_05  C28   C27  C23  C24      0.00   0.0  0
 ZKJ  CONST_06  C30   C24  N25  C26    180.00   0.0  0
 ZKJ  CONST_07  C23   C24  N25  C26      0.00   0.0  0
 ZKJ  CONST_08  C23   N22  C21  C26      0.00   0.0  0
 ZKJ  CONST_09  N22   C23  C27  C28    180.00   0.0  0
 ZKJ  CONST_10  C29   C30  C24  C23      0.00   0.0  0
 ZKJ  CONST_11  C29   C28  C27  C23      0.00   0.0  0
 ZKJ  CONST_12  N25   C24  C23  C27    180.00   0.0  0
 ZKJ  CONST_13  C30   C24  C23  C27      0.00   0.0  0
 ZKJ  CONST_14  C30   C29  C28  C27      0.00   0.0  0
 ZKJ  CONST_15  N25   C24  C30  C29    180.00   0.0  0
 ZKJ  CONST_16  N22   C23  C24  C30    180.00   0.0  0
 ZKJ  CONST_17  N25   C26  C21  N22      0.00   0.0  0
 ZKJ  CONST_18  N25   C24  C23  N22      0.00   0.0  0
 ZKJ  CONST_19  C09   N08  C06  C01    180.00   0.0  0
 ZKJ  CONST_20  C11   C10  N05  C01    180.00   0.0  0
 ZKJ  CONST_21  C11   C10  N05  C04      0.00   0.0  0
 ZKJ  CONST_22  C33   C26  N25  C24    180.00   0.0  0
 ZKJ  CONST_23  O20   C21  N22  C23    180.00   0.0  0
 ZKJ  CONST_24  O31   C28  C27  C23    180.00   0.0  0
 ZKJ  CONST_25  O31   C28  C29  C30    180.00   0.0  0
 ZKJ  CONST_26  N22   C21  C26  C33    180.00   0.0  0
 ZKJ  CONST_27  O20   C21  C26  N25    180.00   0.0  0
 ZKJ  CONST_28  O12   C10  N05  C01      0.00   0.0  0
 ZKJ  CONST_29  O12   C10  N05  C04    180.00   0.0  0
 ZKJ  CONST_30  O07   C06  N08  C09      0.00   0.0  0
 ZKJ  CONST_31  H291  C29  C30  C24    180.00   0.0  0
 ZKJ  CONST_32  H271  C27  C23  C24    180.00   0.0  0
 ZKJ  CONST_33  H301  C30  C29  C28    180.00   0.0  0
 ZKJ  CONST_34  H301  C30  C24  C23    180.00   0.0  0
 ZKJ  CONST_35  H291  C29  C28  C27    180.00   0.0  0
 ZKJ  CONST_36  H271  C27  C28  C29    180.00   0.0  0
 ZKJ  CONST_37  H271  C27  C23  N22      0.00   0.0  0
 ZKJ  CONST_38  H301  C30  C24  N25      0.00   0.0  0
 ZKJ  CONST_39  H081  N08  C06  C01      0.00   0.0  0
 ZKJ  CONST_40  H081  N08  C06  O07    180.00   0.0  0
 ZKJ  CONST_41  S37   N35  C34  C09    180.00   0.0  0
 ZKJ  CONST_42  H351  N35  C34  C09      0.00   0.0  0
 ZKJ  CONST_43  S37   N35  C34  O36      0.00   0.0  0
 ZKJ  CONST_44  H351  N35  C34  O36    180.00   0.0  0
 ZKJ  Var_01    C47   C46  C45  C44     -3.09   0.0  0
 ZKJ  Var_02    C03   C04  N05  C10   -154.60  30.0  3
 ZKJ  Var_03    C03   C04  N05  C01     20.39  30.0  3
 ZKJ  Var_04    C49   C09  N08  C06    130.84  30.0  1
 ZKJ  Var_05    C44   C09  N08  C06     64.68  30.0  1
 ZKJ  Var_06    C45   C44  C49  C09   -113.94  30.0  3
 ZKJ  Var_07    C46   C45  C44  C09    124.57  30.0  1
 ZKJ  Var_08    C50   C19  C18  C11   -170.51  30.0  1
 ZKJ  Var_09    C48   C50  C19  C18     97.65  30.0  1
 ZKJ  Var_10    C47   C48  C50  C19    -64.23  30.0  1
 ZKJ  Var_11    N08   C09  C49  C44   -103.97  30.0  3
 ZKJ  Var_12    N08   C09  C44  C45   -139.22  30.0  1
 ZKJ  Var_13    C48   C47  C46  C45   -120.06  30.0  1
 ZKJ  Var_14    C49   C44  C45  C46   -161.10  30.0  1
 ZKJ  Var_15    C50   C48  C47  C46    179.59  30.0  1
 ZKJ  Var_16    C03   O20  C21  C26    175.99  30.0  2
 ZKJ  Var_17    N22   C21  O20  C03     -4.43  30.0  2
 ZKJ  Var_18    C34   C09  N08  C06    -83.54  30.0  1
 ZKJ  Var_19    C44   C49  C09  C34    110.24  30.0  3
 ZKJ  Var_20    C45   C44  C09  C34      8.02  30.0  1
 ZKJ  Var_21    S37   C40  C42  C41   -104.99  30.0  1
 ZKJ  Var_22    C43   C40  C42  C41    109.68  30.0  1
 ZKJ  Var_23    H461  C46  C45  C44    177.80   0.0  0
 ZKJ  Var_24    H451  C45  C46  C47    179.18   0.0  0
 ZKJ  Var_25    H041  C04  N05  C10    -34.23  30.0  3
 ZKJ  Var_26    H042  C04  N05  C10     87.89  30.0  3
 ZKJ  Var_27    H041  C04  N05  C01    140.76  30.0  3
 ZKJ  Var_28    H042  C04  N05  C01    -97.12  30.0  3
 ZKJ  Var_29    H441  C44  C49  C09     99.72  30.0  3
 ZKJ  Var_30    H492  C49  C44  C09    106.41  30.0  3
 ZKJ  Var_31    H491  C49  C44  C09   -106.83  30.0  3
 ZKJ  Var_32    H451  C45  C44  C09    -57.68  30.0  1
 ZKJ  Var_33    H192  C19  C18  C11    -47.58  30.0  1
 ZKJ  Var_34    H191  C19  C18  C11     67.45  30.0  1
 ZKJ  Var_35    H502  C50  C19  C18    -26.62  30.0  1
 ZKJ  Var_36    H501  C50  C19  C18   -142.02  30.0  1
 ZKJ  Var_37    H482  C48  C50  C19    173.36  30.0  1
 ZKJ  Var_38    H481  C48  C50  C19     57.99  30.0  1
 ZKJ  Var_39    H412  C41  C42  C40    109.66  30.0  1
 ZKJ  Var_40    H411  C41  C42  C40   -104.22  30.0  1
 ZKJ  Var_41    H421  C42  C41  C40   -109.62  30.0  1
 ZKJ  Var_42    H422  C42  C41  C40    104.30  30.0  1
 ZKJ  Var_43    H081  N08  C09  C44    -97.65  30.0  1
 ZKJ  Var_44    H492  C49  C44  C45     -7.53  30.0  3
 ZKJ  Var_45    H491  C49  C44  C45    139.22  30.0  3
 ZKJ  Var_46    H472  C47  C46  C45      2.77  30.0  1
 ZKJ  Var_47    H471  C47  C46  C45    119.75  30.0  1
 ZKJ  Var_48    H441  C44  C45  C46    -15.15  30.0  1
 ZKJ  Var_49    H482  C48  C47  C46    -57.97  30.0  1
 ZKJ  Var_50    H481  C48  C47  C46     57.34  30.0  1
 ZKJ  Var_51    H502  C50  C48  C47     60.18  30.0  1
 ZKJ  Var_52    H501  C50  C48  C47    174.70  30.0  1
 ZKJ  Var_53    H461  C46  C47  C48     59.06  30.0  1
 ZKJ  Var_54    H192  C19  C50  C48    -26.33  30.0  1
 ZKJ  Var_55    H191  C19  C50  C48   -141.29  30.0  1
 ZKJ  Var_56    H451  C45  C44  C49     16.65  30.0  1
 ZKJ  Var_57    H081  N08  C09  C49    -31.50  30.0  1
 ZKJ  Var_58    H472  C47  C48  C50     56.08  30.0  1
 ZKJ  Var_59    H471  C47  C48  C50    -59.87  30.0  1
 ZKJ  Var_60    H181  C18  C19  C50     69.33  30.0  1
 ZKJ  Var_61    H182  C18  C19  C50    -47.81  30.0  1
 ZKJ  Var_62    H492  C49  C09  N08    146.28  30.0  3
 ZKJ  Var_63    H491  C49  C09  N08      5.47  30.0  3
 ZKJ  Var_64    H441  C44  C09  N08      2.17  30.0  1
 ZKJ  Var_65    C32   O31  C28  C27     -0.15  30.0  2
 ZKJ  Var_66    C32   O31  C28  C29    179.75  30.0  2
 ZKJ  Var_67    O38   S37  C40  C41    -31.75  30.0  2
 ZKJ  Var_68    N35   S37  C40  C41   -145.91  30.0  2
 ZKJ  Var_69    O39   S37  C40  C41    101.08  30.0  2
 ZKJ  Var_70    O38   S37  C40  C42     35.19  30.0  2
 ZKJ  Var_71    N35   S37  C40  C42    -78.98  30.0  2
 ZKJ  Var_72    O39   S37  C40  C42    168.01  30.0  2
 ZKJ  Var_73    O36   C34  C09  C44     31.06  30.0  3
 ZKJ  Var_74    N35   C34  C09  C44   -149.85  30.0  3
 ZKJ  Var_75    O36   C34  C09  C49    -36.17  30.0  3
 ZKJ  Var_76    N35   C34  C09  C49    142.92  30.0  3
 ZKJ  Var_77    O36   C34  C09  N08    177.76  30.0  3
 ZKJ  Var_78    N35   C34  C09  N08     -3.15  30.0  3
 ZKJ  Var_79    H331  C33  C26  C21   -178.00  30.0  2
 ZKJ  Var_80    H332  C33  C26  C21    -57.65  30.0  2
 ZKJ  Var_81    H333  C33  C26  C21     61.72  30.0  2
 ZKJ  Var_82    H492  C49  C09  C34      0.50  30.0  3
 ZKJ  Var_83    H491  C49  C09  C34   -140.32  30.0  3
 ZKJ  Var_84    H441  C44  C09  C34    149.41  30.0  1
 ZKJ  Var_85    H081  N08  C09  C34    114.12  30.0  1
 ZKJ  Var_86    H431  C43  C40  C41     37.27  30.0  3
 ZKJ  Var_87    H432  C43  C40  C41    156.21  30.0  3
 ZKJ  Var_88    H433  C43  C40  C41    -81.66  30.0  3
 ZKJ  Var_89    H431  C43  C40  C42    -33.39  30.0  3
 ZKJ  Var_90    H432  C43  C40  C42     85.55  30.0  3
 ZKJ  Var_91    H433  C43  C40  C42   -152.32  30.0  3
 ZKJ  Var_92    H421  C42  C40  C43   -143.12  30.0  1
 ZKJ  Var_93    H422  C42  C40  C43     -0.68  30.0  1
 ZKJ  Var_94    H412  C41  C40  C43    142.46  30.0  1
 ZKJ  Var_95    H411  C41  C40  C43      0.12  30.0  1
 ZKJ  Var_96    H331  C33  C26  N25      1.64  30.0  2
 ZKJ  Var_97    H332  C33  C26  N25    121.99  30.0  2
 ZKJ  Var_98    H333  C33  C26  N25   -118.64  30.0  2
 ZKJ  Var_99    H421  C42  C40  S37      2.21  30.0  1
 ZKJ  Var_100   H422  C42  C40  S37    144.65  30.0  1
 ZKJ  Var_101   H412  C41  C40  S37     -0.21  30.0  1
 ZKJ  Var_102   H411  C41  C40  S37   -142.55  30.0  1
 ZKJ  Var_103   H461  C46  C45  H451     0.07   0.0  0
 ZKJ  Var_104   O15   C14  N13  C11    175.60  30.0  1
 ZKJ  Var_105   O16   C14  N13  C11     -5.34  30.0  1
 ZKJ  Var_106   C40   S37  N35  C34   -162.13  30.0  3
 ZKJ  Var_107   O38   S37  C40  C43   -177.00  30.0  2
 ZKJ  Var_108   N35   S37  C40  C43     68.83  30.0  2
 ZKJ  Var_109   O39   S37  C40  C43    -44.17  30.0  2
 ZKJ  Var_110   H321  C32  O31  C28    179.92  30.0  3
 ZKJ  Var_111   H323  C32  O31  C28    -61.20  30.0  3
 ZKJ  Var_112   H322  C32  O31  C28     61.03  30.0  3
 ZKJ  Var_113   H351  N35  S37  C40     32.79  30.0  1
 ZKJ  Var_114   H431  C43  C40  S37   -179.57  30.0  3
 ZKJ  Var_115   H432  C43  C40  S37    -60.63  30.0  3
 ZKJ  Var_116   H433  C43  C40  S37     61.49  30.0  3
 ZKJ  Var_117   N13   C14  O15  C17    179.14  30.0  3
 ZKJ  Var_118   O16   C14  O15  C17      0.08  30.0  3
 ZKJ  Var_119   O38   S37  N35  C34     82.36  30.0  3
 ZKJ  Var_120   O39   S37  N35  C34    -48.00  30.0  3
 ZKJ  Var_121   H131  N13  C14  O15      7.00  30.0  2
 ZKJ  Var_122   H131  N13  C14  O16   -173.94  30.0  2
 ZKJ  Var_123   H351  N35  S37  O38    -82.72  30.0  1
 ZKJ  Var_124   H351  N35  S37  O39    146.93  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
 ZKJ  chir_01  C17  C51  C55  O15  negativ
 ZKJ  chir_02  C01  C06  N05  C02  negativ
 ZKJ  chir_03  C03  O20  C02  C04  positiv
 ZKJ  chir_05  C11  N13  C10  C18  positiv
 ZKJ  chir_06  C09  C44  N08  C34  both
 ZKJ  chir_07  C40  C43  C41  C42  both
 ZKJ  chir_08  C44  C49  C09  C45  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
 ZKJ  plan-1  N13   0.020
 ZKJ  plan-1  O15   0.020
 ZKJ  plan-1  O16   0.020
 ZKJ  plan-1  C14   0.020
 ZKJ  plan-2  C10   0.020
 ZKJ  plan-2  C01   0.020
 ZKJ  plan-2  C04   0.020
 ZKJ  plan-2  C11   0.020
 ZKJ  plan-2  N05   0.020
 ZKJ  plan-2  O12   0.020
 ZKJ  plan-3  C01   0.020
 ZKJ  plan-3  C06   0.020
 ZKJ  plan-3  C09   0.020
 ZKJ  plan-3  N08   0.020
 ZKJ  plan-3  O07   0.020
 ZKJ  plan-3  H081  0.020
 ZKJ  plan-4  C21   0.020
 ZKJ  plan-4  C24   0.020
 ZKJ  plan-4  C26   0.020
 ZKJ  plan-4  C28   0.020
 ZKJ  plan-4  C23   0.020
 ZKJ  plan-4  C27   0.020
 ZKJ  plan-4  C29   0.020
 ZKJ  plan-4  C30   0.020
 ZKJ  plan-4  C33   0.020
 ZKJ  plan-4  N22   0.020
 ZKJ  plan-4  N25   0.020
 ZKJ  plan-4  O20   0.020
 ZKJ  plan-4  O31   0.020
 ZKJ  plan-4  H271  0.020
 ZKJ  plan-4  H291  0.020
 ZKJ  plan-4  H301  0.020
 ZKJ  plan-5  C09   0.020
 ZKJ  plan-5  C34   0.020
 ZKJ  plan-5  N35   0.020
 ZKJ  plan-5  O36   0.020
 ZKJ  plan-5  S37   0.020
 ZKJ  plan-5  H351  0.020
 ZKJ  plan-6  C44   0.020
 ZKJ  plan-6  C45   0.020
 ZKJ  plan-6  C46   0.020
 ZKJ  plan-6  C47   0.020
 ZKJ  plan-6  H451  0.020
 ZKJ  plan-6  H461  0.020

