# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  7 14:26:51 2022
#   Inital geometry file: a 233 line input string
#   Ligand name: (2S)-1,1,1-trifluoropropan-2-yl {(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)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
 ZJV  ZJV  "(2S)-1,1,1-trifluoropropan-2-yl {(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  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_ZJV
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
 ZJV  C10   C  CR6   0   0.468  -13.4368  -15.7919  15.9053
 ZJV  C13   C  CR66  0   0.180  -12.0962  -13.5534  15.3909
 ZJV  C15   C  CR6   0   0.134  -13.8247  -14.9359  14.8141
 ZJV  C17   C  CR6   0   0.390   -9.9278  -12.9279  17.0451
 ZJV  C21   C  CH3   0  -0.438   -8.4657  -13.3184  18.8657
 ZJV  C22   C  CT    0   0.045  -12.0646  -22.8348  14.1660
 ZJV  C24   C  CH1   0  -0.289  -13.2913  -23.7318  13.9511
 ZJV  C01   C  CH1   0  -0.177  -13.5279  -19.6476  15.5433
 ZJV  C02   C  CH2   0  -0.508  -12.7599  -18.7662  16.5354
 ZJV  C03   C  CH1   0  -0.040  -13.8357  -17.8325  17.0699
 ZJV  C04   C  CH2   0  -0.286  -15.0316  -18.7518  17.2122
 ZJV  C06   C  C     0   0.558  -13.0093  -21.0792  15.5214
 ZJV  C12   C  CR66  0   0.277  -11.7280  -14.4081  16.4471
 ZJV  C16   C  CR16  0  -0.458  -10.6359  -14.0881  17.2737
 ZJV  C18   C  CR16  0  -0.335  -10.2934  -12.0684  15.9805
 ZJV  C19   C  CR16  0  -0.293  -11.3518  -12.3769  15.1739
 ZJV  C30   C  CT    0  -0.282   -8.6001  -21.5670  17.4943
 ZJV  C31   C  CH2   0  -0.461   -7.1912  -21.1230  17.7589
 ZJV  C32   C  CH2   0  -0.465   -8.0682  -20.3098  16.8681
 ZJV  C33   C  CH3   0  -0.651   -9.6390  -21.5165  18.5852
 ZJV  C34   C  C1    0  -0.205  -13.4285  -25.0955  14.4993
 ZJV  C35   C  CH2   0  -0.470  -12.4038  -23.3889  12.8100
 ZJV  C36   C  C1    0  -0.200  -14.4094  -25.4838  15.3171
 ZJV  C37   C  C     0   0.565  -15.8372  -20.3423  15.4356
 ZJV  C38   C  CH1   0  -0.154  -17.2271  -20.4482  16.0693
 ZJV  C44   C  CH2   0  -0.482  -17.4434  -21.8811  16.5636
 ZJV  C45   C  CH2   0  -0.465  -16.5307  -22.2680  17.7242
 ZJV  C46   C  CH2   0  -0.424  -15.4621  -24.5944  17.4145
 ZJV  C47   C  CH2   0  -0.500  -15.5095  -24.6430  15.8853
 ZJV  C48   C  CH1   0  -0.172  -19.4725  -17.6613  12.8820
 ZJV  C49   C  CH3   0  -0.687  -19.2072  -17.8142  11.3981
 ZJV  C50   C  CT    0   0.991  -20.9204  -17.3192  13.1995
 ZJV  C54   C  CH3   0  -0.728  -14.9838  -15.2928  13.9434
 ZJV  C55   C  CH2   0  -0.431  -16.5688  -23.7646  18.0666
 ZJV  F51   F  F     0  -0.304  -21.1287  -17.2561  14.5193
 ZJV  F52   F  F     0  -0.306  -21.7799  -18.2196  12.7102
 ZJV  F53   F  F     0  -0.305  -21.2518  -16.1296  12.6864
 ZJV  N05   N  NT    0  -0.469  -14.8862  -19.6396  16.0672
 ZJV  N08   N  NH1   0  -0.689  -12.3456  -21.4583  14.4049
 ZJV  N11   N  N     0  -0.468  -12.4306  -15.5471  16.6773
 ZJV  N14   N  N     0  -0.396  -13.1490  -13.8515  14.5887
 ZJV  N25   N  NC1   0  -0.840  -10.1812  -22.5323  15.6366
 ZJV  N40   N  NH1   0  -0.670  -18.2300  -20.1369  15.0781
 ZJV  O07   O  O     0  -0.444  -13.1595  -21.8189  16.4743
 ZJV  O09   O  O2    0  -0.472  -14.1977  -16.8677  16.0801
 ZJV  O20   O  O2    0  -0.462   -8.8790  -12.5199  17.7740
 ZJV  O26   O  O     0  -0.438  -10.5156  -24.5636  14.7009
 ZJV  O28   O  OS    0  -0.635   -9.0259  -24.1556  17.2212
 ZJV  O29   O  OS    0  -0.639   -7.6774  -23.0085  15.4595
 ZJV  O39   O  O     0  -0.487  -15.5970  -20.9416  14.3957
 ZJV  O42   O  O2    0  -0.493  -19.2170  -18.8893  13.5443
 ZJV  O43   O  O     0  -0.496  -17.5364  -18.0059  14.7788
 ZJV  S27   S  S     0   1.412   -8.7587  -22.9702  16.4288
 ZJV  H211  H  HCH3  0   0.263   -7.6203  -12.8075  19.3195
 ZJV  H212  H  HCH3  0   0.231   -9.2570  -13.4263  19.6121
 ZJV  H213  H  HCH3  0   0.231   -8.1472  -14.3131  18.5439
 ZJV  H241  H  HCH1  0   0.300  -14.1931  -23.1335  13.9939
 ZJV  H011  H  HCH1  0   0.290  -13.5048  -19.2125  14.5398
 ZJV  H021  H  HCH2  0   0.281  -12.3760  -19.3599  17.3678
 ZJV  H022  H  HCH2  0   0.289  -11.9192  -18.2501  16.0754
 ZJV  H031  H  HCH1  0   0.289  -13.5645  -17.3444  18.0063
 ZJV  H041  H  HCH2  0   0.280  -15.9716  -18.2036  17.1901
 ZJV  H042  H  HCH2  0   0.268  -14.9696  -19.2975  18.1570
 ZJV  H161  H  HCR6  0   0.282  -10.3899  -14.7727  18.0741
 ZJV  H181  H  HCR6  0   0.270   -9.7225  -11.1631  15.8178
 ZJV  H191  H  HCR6  0   0.266  -11.6358  -11.7212  14.3607
 ZJV  H311  H  HCH2  0   0.284   -6.3701  -21.6629  17.3066
 ZJV  H312  H  HCH2  0   0.286   -6.9981  -20.7746  18.7650
 ZJV  H321  H  HCH2  0   0.285   -7.8437  -20.3004  15.8091
 ZJV  H322  H  HCH2  0   0.286   -8.4910  -19.3874  17.2452
 ZJV  H331  H  HCH3  0   0.258   -9.4762  -20.6251  19.1902
 ZJV  H332  H  HCH3  0   0.253  -10.6511  -21.4616  18.1836
 ZJV  H333  H  HCH3  0   0.258   -9.5695  -22.3819  19.2415
 ZJV  H341  H  H     0   0.241  -12.6978  -25.8305  14.1873
 ZJV  H351  H  HCH2  0   0.280  -11.7432  -24.1536  12.4216
 ZJV  H352  H  HCH2  0   0.285  -12.7629  -22.6816  12.0728
 ZJV  H361  H  H     0   0.234  -14.4146  -26.5262  15.6248
 ZJV  H381  H  HCH1  0   0.277  -17.3342  -19.7691  16.9178
 ZJV  H442  H  HCH2  0   0.258  -18.4847  -21.9743  16.8845
 ZJV  H441  H  HCH2  0   0.248  -17.3174  -22.5635  15.7202
 ZJV  H452  H  HCH2  0   0.246  -15.4963  -21.9821  17.5170
 ZJV  H451  H  HCH2  0   0.235  -16.8302  -21.6834  18.5980
 ZJV  H461  H  HCH2  0   0.222  -15.5103  -25.6161  17.8028
 ZJV  H462  H  HCH2  0   0.218  -14.4914  -24.1958  17.7231
 ZJV  H472  H  HCH2  0   0.235  -15.4671  -23.6312  15.4847
 ZJV  H471  H  HCH2  0   0.229  -16.4752  -25.0598  15.5778
 ZJV  H481  H  HCH1  0   0.294  -18.8482  -16.8627  13.2913
 ZJV  H491  H  HCH3  0   0.263  -18.1504  -18.0268  11.2445
 ZJV  H492  H  HCH3  0   0.251  -19.7886  -18.6243  10.9601
 ZJV  H493  H  HCH3  0   0.253  -19.4367  -16.8927  10.8655
 ZJV  H542  H  HCH3  0   0.254  -15.0983  -14.5479  13.1595
 ZJV  H541  H  HCH3  0   0.254  -14.8450  -16.2699  13.4778
 ZJV  H543  H  HCH3  0   0.255  -15.9127  -15.3420  14.5138
 ZJV  H551  H  HCH2  0   0.218  -17.5475  -24.1827  17.8077
 ZJV  H552  H  HCH2  0   0.233  -16.4738  -23.8818  19.1484
 ZJV  H081  H  HNH1  0   0.414  -12.2891  -20.8196  13.6252
 ZJV  H251  H  HNC1  0   0.452  -10.3654  -21.5384  15.5540
 ZJV  H401  H  HNH1  0   0.411  -18.8269  -20.8753  14.7380
 ZJV  C23   C  C     0   0.622  -10.8656  -23.4124  14.8398
 ZJV  C41   C  C     0   0.766  -18.2660  -18.9314  14.4945

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
 ZJV  C49  C48   single    1.515  0.020  1.515
 ZJV  C35  C24   single    1.486  0.020  1.486
 ZJV  C35  C22   single    1.504  0.020  1.504
 ZJV  F52  C50   single    1.337  0.020  1.337
 ZJV  F53  C50   single    1.337  0.020  1.337
 ZJV  C48  C50   single    1.521  0.020  1.521
 ZJV  C48  O42   single    1.418  0.020  1.418
 ZJV  C54  C15   single    1.493  0.020  1.493
 ZJV  C50  F51   single    1.338  0.020  1.338
 ZJV  O42  C41   single    1.345  0.020  1.345
 ZJV  C24  C22   single    1.535  0.020  1.535
 ZJV  C24  C34   single    1.476  0.020  1.476
 ZJV  N14  C15   aromatic  1.297  0.020  1.297
 ZJV  N14  C13   aromatic  1.357  0.020  1.357
 ZJV  C22  N08   single    1.425  0.020  1.425
 ZJV  C22  C23   single    1.492  0.020  1.492
 ZJV  C15  C10   aromatic  1.440  0.020  1.440
 ZJV  C34  C36   double    1.335  0.020  1.335
 ZJV  N08  C06   single    1.353  0.020  1.353
 ZJV  O26  C23   double    1.211  0.020  1.211
 ZJV  C19  C13   aromatic  1.409  0.020  1.409
 ZJV  C19  C18   aromatic  1.366  0.020  1.366
 ZJV  O39  C37   double    1.224  0.020  1.224
 ZJV  C41  N40   single    1.340  0.020  1.340
 ZJV  C41  O43   double    1.212  0.020  1.212
 ZJV  C23  N25   single    1.370  0.020  1.370
 ZJV  C13  C12   aromatic  1.408  0.020  1.408
 ZJV  N40  C38   single    1.444  0.020  1.444
 ZJV  C36  C47   single    1.497  0.020  1.497
 ZJV  O29  S27   double    1.453  0.020  1.453
 ZJV  C37  C38   single    1.531  0.020  1.531
 ZJV  C37  N05   single    1.341  0.020  1.341
 ZJV  C10  O09   single    1.329  0.020  1.329
 ZJV  C10  N11   aromatic  1.292  0.020  1.292
 ZJV  C18  C17   aromatic  1.416  0.020  1.416
 ZJV  N25  S27   single    1.686  0.020  1.686
 ZJV  C06  C01   single    1.523  0.020  1.523
 ZJV  C06  O07   double    1.216  0.020  1.216
 ZJV  C01  N05   single    1.456  0.020  1.456
 ZJV  C01  C02   single    1.533  0.020  1.533
 ZJV  O09  C03   single    1.429  0.020  1.429
 ZJV  C47  C46   single    1.531  0.020  1.531
 ZJV  C38  C44   single    1.531  0.020  1.531
 ZJV  N05  C04   single    1.456  0.020  1.456
 ZJV  C12  N11   aromatic  1.358  0.020  1.358
 ZJV  C12  C16   aromatic  1.407  0.020  1.407
 ZJV  S27  O28   double    1.451  0.020  1.451
 ZJV  S27  C30   single    1.769  0.020  1.769
 ZJV  C44  C45   single    1.526  0.020  1.526
 ZJV  C02  C03   single    1.521  0.020  1.521
 ZJV  C17  C16   aromatic  1.378  0.020  1.378
 ZJV  C17  O20   single    1.341  0.020  1.341
 ZJV  C03  C04   single    1.515  0.020  1.515
 ZJV  C32  C30   single    1.502  0.020  1.502
 ZJV  C32  C31   single    1.491  0.020  1.491
 ZJV  C46  C55   single    1.529  0.020  1.529
 ZJV  C30  C31   single    1.501  0.020  1.501
 ZJV  C30  C33   single    1.507  0.020  1.507
 ZJV  O20  C21   single    1.414  0.020  1.414
 ZJV  C45  C55   single    1.536  0.020  1.536
 ZJV  C21  H211  single    0.970  0.020  1.090
 ZJV  C21  H212  single    0.970  0.020  1.090
 ZJV  C21  H213  single    0.970  0.020  1.090
 ZJV  C24  H241  single    0.970  0.020  1.090
 ZJV  C01  H011  single    0.970  0.020  1.090
 ZJV  C02  H021  single    0.970  0.020  1.090
 ZJV  C02  H022  single    0.970  0.020  1.090
 ZJV  C03  H031  single    0.970  0.020  1.090
 ZJV  C04  H041  single    0.970  0.020  1.090
 ZJV  C04  H042  single    0.970  0.020  1.090
 ZJV  C16  H161  single    0.930  0.020  1.080
 ZJV  C18  H181  single    0.930  0.020  1.080
 ZJV  C19  H191  single    0.930  0.020  1.080
 ZJV  C31  H311  single    0.970  0.020  1.090
 ZJV  C31  H312  single    0.970  0.020  1.090
 ZJV  C32  H321  single    0.970  0.020  1.090
 ZJV  C32  H322  single    0.970  0.020  1.090
 ZJV  C33  H331  single    0.970  0.020  1.090
 ZJV  C33  H332  single    0.970  0.020  1.090
 ZJV  C33  H333  single    0.970  0.020  1.090
 ZJV  C34  H341  single    0.930  0.020  1.080
 ZJV  C35  H351  single    0.970  0.020  1.090
 ZJV  C35  H352  single    0.970  0.020  1.090
 ZJV  C36  H361  single    0.930  0.020  1.080
 ZJV  C38  H381  single    0.970  0.020  1.090
 ZJV  C44  H442  single    0.970  0.020  1.090
 ZJV  C44  H441  single    0.970  0.020  1.090
 ZJV  C45  H452  single    0.970  0.020  1.090
 ZJV  C45  H451  single    0.970  0.020  1.090
 ZJV  C46  H461  single    0.970  0.020  1.090
 ZJV  C46  H462  single    0.970  0.020  1.090
 ZJV  C47  H472  single    0.970  0.020  1.090
 ZJV  C47  H471  single    0.970  0.020  1.090
 ZJV  C48  H481  single    0.970  0.020  1.090
 ZJV  C49  H491  single    0.970  0.020  1.090
 ZJV  C49  H492  single    0.970  0.020  1.090
 ZJV  C49  H493  single    0.970  0.020  1.090
 ZJV  C54  H542  single    0.970  0.020  1.090
 ZJV  C54  H541  single    0.970  0.020  1.090
 ZJV  C54  H543  single    0.970  0.020  1.090
 ZJV  C55  H551  single    0.970  0.020  1.090
 ZJV  C55  H552  single    0.970  0.020  1.090
 ZJV  N08  H081  single    0.860  0.020  1.020
 ZJV  N25  H251  single    0.860  0.020  1.020
 ZJV  N40  H401  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
 ZJV  O09   C10  N11   121.38  3.000
 ZJV  N11   C10  C15   123.37  3.000
 ZJV  O09   C10  C15   115.25  3.000
 ZJV  N14   C13  C19   120.15  3.000
 ZJV  C19   C13  C12   118.97  3.000
 ZJV  N14   C13  C12   120.88  3.000
 ZJV  N14   C15  C54   120.18  3.000
 ZJV  N14   C15  C10   119.22  3.000
 ZJV  C54   C15  C10   120.59  3.000
 ZJV  O20   C17  C18   115.21  3.000
 ZJV  O20   C17  C16   124.60  3.000
 ZJV  C18   C17  C16   120.19  3.000
 ZJV  H213  C21  H212  108.80  3.000
 ZJV  H213  C21  H211  108.91  3.000
 ZJV  H212  C21  H211  108.92  3.000
 ZJV  H213  C21  O20   111.82  3.000
 ZJV  H212  C21  O20   111.80  3.000
 ZJV  H211  C21  O20   106.51  3.000
 ZJV  N08   C22  C35   117.56  3.000
 ZJV  N08   C22  C23   117.18  3.000
 ZJV  C35   C22  C23   116.49  3.000
 ZJV  C23   C22  C24   118.64  3.000
 ZJV  N08   C22  C24   115.50  3.000
 ZJV  C35   C22  C24    58.54  3.000
 ZJV  H241  C24  C35   113.59  3.000
 ZJV  H241  C24  C34   114.73  3.000
 ZJV  C35   C24  C34   123.64  3.000
 ZJV  H241  C24  C22   109.70  3.000
 ZJV  C34   C24  C22   124.21  3.000
 ZJV  C35   C24  C22    59.68  3.000
 ZJV  H011  C01  N05   110.34  3.000
 ZJV  H011  C01  C06   110.71  3.000
 ZJV  N05   C01  C06   109.15  3.000
 ZJV  H011  C01  C02   110.75  3.000
 ZJV  N05   C01  C02   103.37  3.000
 ZJV  C06   C01  C02   112.28  3.000
 ZJV  H022  C02  H021  107.96  3.000
 ZJV  H022  C02  C03   113.80  3.000
 ZJV  H021  C02  C03   108.33  3.000
 ZJV  H022  C02  C01   112.70  3.000
 ZJV  H021  C02  C01   110.90  3.000
 ZJV  C03   C02  C01   103.06  3.000
 ZJV  H031  C03  O09   110.84  3.000
 ZJV  H031  C03  C04   112.78  3.000
 ZJV  O09   C03  C04   105.95  3.000
 ZJV  H031  C03  C02   113.62  3.000
 ZJV  C04   C03  C02   102.64  3.000
 ZJV  O09   C03  C02   110.50  3.000
 ZJV  H042  C04  H041  108.55  3.000
 ZJV  H042  C04  N05   111.70  3.000
 ZJV  H041  C04  N05   112.17  3.000
 ZJV  H042  C04  C03   109.84  3.000
 ZJV  H041  C04  C03   111.97  3.000
 ZJV  N05   C04  C03   102.55  3.000
 ZJV  O07   C06  N08   122.47  3.000
 ZJV  O07   C06  C01   121.25  3.000
 ZJV  N08   C06  C01   116.25  3.000
 ZJV  N11   C12  C16   119.54  3.000
 ZJV  C16   C12  C13   120.39  3.000
 ZJV  N11   C12  C13   120.07  3.000
 ZJV  H161  C16  C12   117.87  3.000
 ZJV  H161  C16  C17   122.59  3.000
 ZJV  C12   C16  C17   119.54  3.000
 ZJV  H181  C18  C19   120.58  3.000
 ZJV  H181  C18  C17   118.97  3.000
 ZJV  C19   C18  C17   120.45  3.000
 ZJV  H191  C19  C18   120.66  3.000
 ZJV  H191  C19  C13   118.87  3.000
 ZJV  C18   C19  C13   120.46  3.000
 ZJV  S27   C30  C33   113.63  3.000
 ZJV  C33   C30  C32   121.18  3.000
 ZJV  S27   C30  C32   116.40  3.000
 ZJV  C33   C30  C31   120.63  3.000
 ZJV  C32   C30  C31    59.56  3.000
 ZJV  S27   C30  C31   115.15  3.000
 ZJV  H312  C31  H311  114.45  3.000
 ZJV  H312  C31  C32   118.99  3.000
 ZJV  H311  C31  C32   117.96  3.000
 ZJV  H312  C31  C30   115.26  3.000
 ZJV  H311  C31  C30   119.42  3.000
 ZJV  C32   C31  C30    60.26  3.000
 ZJV  H322  C32  H321  114.48  3.000
 ZJV  H322  C32  C31   119.10  3.000
 ZJV  H321  C32  C31   117.84  3.000
 ZJV  H322  C32  C30   115.45  3.000
 ZJV  H321  C32  C30   119.24  3.000
 ZJV  C31   C32  C30    60.18  3.000
 ZJV  H333  C33  H332  108.75  3.000
 ZJV  H333  C33  H331  107.83  3.000
 ZJV  H332  C33  H331  107.58  3.000
 ZJV  H333  C33  C30   111.45  3.000
 ZJV  H332  C33  C30   112.02  3.000
 ZJV  H331  C33  C30   109.05  3.000
 ZJV  H341  C34  C36   118.37  3.000
 ZJV  H341  C34  C24   117.23  3.000
 ZJV  C36   C34  C24   124.38  3.000
 ZJV  H352  C35  H351  114.80  3.000
 ZJV  H352  C35  C24   118.39  3.000
 ZJV  H351  C35  C24   118.49  3.000
 ZJV  H352  C35  C22   116.61  3.000
 ZJV  H351  C35  C22   116.50  3.000
 ZJV  C24   C35  C22    61.78  3.000
 ZJV  H361  C36  C47   115.33  3.000
 ZJV  H361  C36  C34   117.13  3.000
 ZJV  C47   C36  C34   127.54  3.000
 ZJV  O39   C37  N05   121.18  3.000
 ZJV  N05   C37  C38   119.03  3.000
 ZJV  O39   C37  C38   119.72  3.000
 ZJV  H381  C38  N40   109.34  3.000
 ZJV  H381  C38  C44   108.50  3.000
 ZJV  N40   C38  C44   108.98  3.000
 ZJV  H381  C38  C37   111.56  3.000
 ZJV  C44   C38  C37   109.06  3.000
 ZJV  N40   C38  C37   109.35  3.000
 ZJV  H441  C44  H442  106.45  3.000
 ZJV  H441  C44  C45   111.09  3.000
 ZJV  H442  C44  C45   108.94  3.000
 ZJV  H441  C44  C38   108.61  3.000
 ZJV  H442  C44  C38   108.00  3.000
 ZJV  C45   C44  C38   113.47  3.000
 ZJV  H451  C45  H452  105.72  3.000
 ZJV  H451  C45  C55   109.64  3.000
 ZJV  H452  C45  C55   108.69  3.000
 ZJV  H451  C45  C44   107.97  3.000
 ZJV  H452  C45  C44   110.82  3.000
 ZJV  C55   C45  C44   113.69  3.000
 ZJV  H462  C46  H461  106.22  3.000
 ZJV  H462  C46  C55   108.92  3.000
 ZJV  H461  C46  C55   108.88  3.000
 ZJV  H462  C46  C47   108.71  3.000
 ZJV  H461  C46  C47   108.87  3.000
 ZJV  C55   C46  C47   114.89  3.000
 ZJV  H471  C47  H472  106.53  3.000
 ZJV  H471  C47  C46   108.64  3.000
 ZJV  H472  C47  C46   109.68  3.000
 ZJV  H471  C47  C36   109.12  3.000
 ZJV  H472  C47  C36   110.72  3.000
 ZJV  C46   C47  C36   111.99  3.000
 ZJV  H481  C48  O42   110.78  3.000
 ZJV  H481  C48  C50   107.52  3.000
 ZJV  O42   C48  C50   105.58  3.000
 ZJV  H481  C48  C49   109.90  3.000
 ZJV  O42   C48  C49   109.78  3.000
 ZJV  C50   C48  C49   113.19  3.000
 ZJV  H493  C49  H492  108.68  3.000
 ZJV  H493  C49  H491  107.51  3.000
 ZJV  H492  C49  H491  108.43  3.000
 ZJV  H493  C49  C48   110.90  3.000
 ZJV  H492  C49  C48   112.05  3.000
 ZJV  H491  C49  C48   109.13  3.000
 ZJV  F53   C50  F52   107.41  3.000
 ZJV  F53   C50  F51   107.34  3.000
 ZJV  F52   C50  F51   107.02  3.000
 ZJV  F51   C50  C48   111.39  3.000
 ZJV  F53   C50  C48   110.84  3.000
 ZJV  F52   C50  C48   112.57  3.000
 ZJV  H543  C54  H541  106.92  3.000
 ZJV  H543  C54  H542  108.55  3.000
 ZJV  H541  C54  H542  108.62  3.000
 ZJV  H543  C54  C15   111.52  3.000
 ZJV  H541  C54  C15   111.35  3.000
 ZJV  H542  C54  C15   109.78  3.000
 ZJV  H552  C55  H551  105.71  3.000
 ZJV  H552  C55  C46   107.53  3.000
 ZJV  H551  C55  C46   109.80  3.000
 ZJV  H552  C55  C45   108.86  3.000
 ZJV  H551  C55  C45   109.96  3.000
 ZJV  C46   C55  C45   114.57  3.000
 ZJV  C37   N05  C04   128.26  3.000
 ZJV  C04   N05  C01   112.30  3.000
 ZJV  C37   N05  C01   119.31  3.000
 ZJV  H081  N08  C06   119.18  3.000
 ZJV  H081  N08  C22   118.07  3.000
 ZJV  C06   N08  C22   120.38  3.000
 ZJV  C12   N11  C10   117.43  3.000
 ZJV  C15   N14  C13   119.01  3.000
 ZJV  H251  N25  S27   116.49  3.000
 ZJV  H251  N25  C23   119.43  3.000
 ZJV  S27   N25  C23   121.85  3.000
 ZJV  H401  N40  C41   119.73  3.000
 ZJV  H401  N40  C38   118.99  3.000
 ZJV  C41   N40  C38   120.78  3.000
 ZJV  C03   O09  C10   119.51  3.000
 ZJV  C21   O20  C17   118.45  3.000
 ZJV  C48   O42  C41   118.97  3.000
 ZJV  O29   S27  O28   118.69  3.000
 ZJV  O28   S27  N25   108.27  3.000
 ZJV  O29   S27  N25   108.75  3.000
 ZJV  O28   S27  C30   109.61  3.000
 ZJV  N25   S27  C30    98.78  3.000
 ZJV  O29   S27  C30   110.86  3.000
 ZJV  O26   C23  N25   122.19  3.000
 ZJV  N25   C23  C22   114.54  3.000
 ZJV  O26   C23  C22   123.26  3.000
 ZJV  O43   C41  O42   124.56  3.000
 ZJV  O43   C41  N40   124.65  3.000
 ZJV  O42   C41  N40   110.79  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
 ZJV  CONST_01  C13   N14  C15  C10      0.00   0.0  0
 ZJV  CONST_02  C13   C12  N11  C10      0.00   0.0  0
 ZJV  CONST_03  C16   C12  N11  C10    180.00   0.0  0
 ZJV  CONST_04  C17   C18  C19  C13      0.00   0.0  0
 ZJV  CONST_05  C17   C16  C12  C13      0.00   0.0  0
 ZJV  CONST_06  C19   C13  N14  C15    180.00   0.0  0
 ZJV  CONST_07  C12   C13  N14  C15      0.00   0.0  0
 ZJV  CONST_08  C12   N11  C10  C15      0.00   0.0  0
 ZJV  CONST_09  N11   C12  C16  C17    180.00   0.0  0
 ZJV  CONST_10  C18   C19  C13  C12      0.00   0.0  0
 ZJV  CONST_11  C18   C17  C16  C12      0.00   0.0  0
 ZJV  CONST_12  N14   C13  C12  C16    180.00   0.0  0
 ZJV  CONST_13  C19   C13  C12  C16      0.00   0.0  0
 ZJV  CONST_14  C19   C18  C17  C16      0.00   0.0  0
 ZJV  CONST_15  N14   C13  C19  C18    180.00   0.0  0
 ZJV  CONST_16  N11   C12  C13  C19    180.00   0.0  0
 ZJV  CONST_17  N14   C15  C10  N11      0.00   0.0  0
 ZJV  CONST_18  N14   C13  C12  N11      0.00   0.0  0
 ZJV  CONST_19  C01   C06  N08  C22    180.00   0.0  0
 ZJV  CONST_20  C38   C37  N05  C01    180.00   0.0  0
 ZJV  CONST_21  C38   C37  N05  C04      0.00   0.0  0
 ZJV  CONST_22  C54   C15  N14  C13    180.00   0.0  0
 ZJV  CONST_23  O09   C10  N11  C12    180.00   0.0  0
 ZJV  CONST_24  O20   C17  C16  C12    180.00   0.0  0
 ZJV  CONST_25  O20   C17  C18  C19    180.00   0.0  0
 ZJV  CONST_26  N11   C10  C15  C54    180.00   0.0  0
 ZJV  CONST_27  O09   C10  C15  N14    180.00   0.0  0
 ZJV  CONST_28  O07   C06  N08  C22      0.00   0.0  0
 ZJV  CONST_29  O39   C37  N05  C01      0.00   0.0  0
 ZJV  CONST_30  O39   C37  N05  C04    180.00   0.0  0
 ZJV  CONST_31  H181  C18  C19  C13    180.00   0.0  0
 ZJV  CONST_32  H161  C16  C12  C13    180.00   0.0  0
 ZJV  CONST_33  H191  C19  C18  C17    180.00   0.0  0
 ZJV  CONST_34  H191  C19  C13  C12    180.00   0.0  0
 ZJV  CONST_35  H181  C18  C17  C16    180.00   0.0  0
 ZJV  CONST_36  H161  C16  C17  C18    180.00   0.0  0
 ZJV  CONST_37  H161  C16  C12  N11      0.00   0.0  0
 ZJV  CONST_38  H191  C19  C13  N14      0.00   0.0  0
 ZJV  CONST_39  H081  N08  C06  C01      0.00   0.0  0
 ZJV  CONST_40  H081  N08  C06  O07    180.00   0.0  0
 ZJV  CONST_41  S27   N25  C23  C22    180.00   0.0  0
 ZJV  CONST_42  H251  N25  C23  C22      0.00   0.0  0
 ZJV  CONST_43  S27   N25  C23  O26      0.00   0.0  0
 ZJV  CONST_44  H251  N25  C23  O26    180.00   0.0  0
 ZJV  Var_01    C47   C36  C34  C24     -2.82   0.0  0
 ZJV  Var_02    C34   C24  C35  C22   -113.15  30.0  3
 ZJV  Var_03    C36   C34  C24  C22    121.25  30.0  1
 ZJV  Var_04    N08   C22  C35  C24   -104.47  30.0  3
 ZJV  Var_05    C06   N08  C22  C24     64.89  30.0  1
 ZJV  Var_06    C03   C04  N05  C01     19.87  30.0  3
 ZJV  Var_07    C37   N05  C04  C03   -155.82  30.0  3
 ZJV  Var_08    C35   C22  N08  C06    131.10  30.0  1
 ZJV  Var_09    N08   C22  C24  C34   -139.75  30.0  1
 ZJV  Var_10    C46   C47  C36  C34   -118.60  30.0  1
 ZJV  Var_11    C36   C34  C24  C35   -165.05  30.0  1
 ZJV  Var_12    C55   C46  C47  C36   -179.32  30.0  1
 ZJV  Var_13    C55   C45  C44  C38   -170.10  30.0  1
 ZJV  Var_14    C46   C55  C45  C44     95.44  30.0  1
 ZJV  Var_15    C47   C46  C55  C45    -63.66  30.0  1
 ZJV  Var_16    C03   O09  C10  C15    175.21  30.0  2
 ZJV  Var_17    C23   C22  C35  C24    108.84  30.0  3
 ZJV  Var_18    N11   C10  O09  C03     -5.21  30.0  1
 ZJV  Var_19    C23   C22  N08  C06    -82.44  30.0  1
 ZJV  Var_20    C34   C24  C22  C23      7.08  30.0  1
 ZJV  Var_21    S27   C30  C32  C31   -104.99  30.0  1
 ZJV  Var_22    C33   C30  C32  C31    109.58  30.0  1
 ZJV  Var_23    H361  C36  C34  C24    178.07   0.0  0
 ZJV  Var_24    H341  C34  C36  C47    179.19   0.0  0
 ZJV  Var_25    H241  C24  C35  C22     99.83  30.0  3
 ZJV  Var_26    H351  C35  C24  C22    106.56  30.0  3
 ZJV  Var_27    H352  C35  C24  C22   -106.73  30.0  3
 ZJV  Var_28    H341  C34  C24  C22    -60.73  30.0  1
 ZJV  Var_29    H081  N08  C22  C24    -97.49  30.0  1
 ZJV  Var_30    H041  C04  N05  C01    140.17  30.0  3
 ZJV  Var_31    H042  C04  N05  C01    -97.69  30.0  3
 ZJV  Var_32    H311  C31  C32  C30    109.71  30.0  1
 ZJV  Var_33    H312  C31  C32  C30   -104.20  30.0  1
 ZJV  Var_34    H321  C32  C31  C30   -109.52  30.0  1
 ZJV  Var_35    H322  C32  C31  C30    104.35  30.0  1
 ZJV  Var_36    H351  C35  C24  C34     -6.60  30.0  3
 ZJV  Var_37    H352  C35  C24  C34    140.12  30.0  3
 ZJV  Var_38    H472  C47  C36  C34      4.15  30.0  1
 ZJV  Var_39    H471  C47  C36  C34    121.08  30.0  1
 ZJV  Var_40    H341  C34  C24  C35     12.96  30.0  1
 ZJV  Var_41    H081  N08  C22  C35    -31.28  30.0  1
 ZJV  Var_42    H241  C24  C34  C36    -18.37  30.0  1
 ZJV  Var_43    H461  C46  C47  C36    -56.94  30.0  1
 ZJV  Var_44    H462  C46  C47  C36     58.37  30.0  1
 ZJV  Var_45    H041  C04  N05  C37    -35.52  30.0  3
 ZJV  Var_46    H042  C04  N05  C37     86.61  30.0  3
 ZJV  Var_47    H452  C45  C44  C38    -47.32  30.0  1
 ZJV  Var_48    H451  C45  C44  C38     68.03  30.0  1
 ZJV  Var_49    H551  C55  C45  C44    -28.78  30.0  1
 ZJV  Var_50    H552  C55  C45  C44   -144.15  30.0  1
 ZJV  Var_51    H461  C46  C55  C45    173.95  30.0  1
 ZJV  Var_52    H462  C46  C55  C45     58.54  30.0  1
 ZJV  Var_53    H361  C36  C47  C46     60.52  30.0  1
 ZJV  Var_54    H452  C45  C55  C46    -28.49  30.0  1
 ZJV  Var_55    H451  C45  C55  C46   -143.61  30.0  1
 ZJV  Var_56    H551  C55  C46  C47     60.64  30.0  1
 ZJV  Var_57    H552  C55  C46  C47    175.19  30.0  1
 ZJV  Var_58    H472  C47  C46  C55     57.35  30.0  1
 ZJV  Var_59    H471  C47  C46  C55    -58.72  30.0  1
 ZJV  Var_60    H442  C44  C45  C55     69.56  30.0  1
 ZJV  Var_61    H441  C44  C45  C55    -47.39  30.0  1
 ZJV  Var_62    H351  C35  C22  N08    145.82  30.0  3
 ZJV  Var_63    H352  C35  C22  N08      5.09  30.0  3
 ZJV  Var_64    H241  C24  C22  N08      1.57  30.0  1
 ZJV  Var_65    C18   C17  O20  C21    179.20  30.0  3
 ZJV  Var_66    C16   C17  O20  C21     -0.65  30.0  3
 ZJV  Var_67    O26   C23  C22  C24     34.67  30.0  3
 ZJV  Var_68    N25   C23  C22  C24   -145.36  30.0  3
 ZJV  Var_69    O29   S27  C30  C31    -31.04  30.0  2
 ZJV  Var_70    N25   S27  C30  C31   -145.04  30.0  2
 ZJV  Var_71    O28   S27  C30  C31    101.89  30.0  2
 ZJV  Var_72    O29   S27  C30  C32     35.90  30.0  2
 ZJV  Var_73    N25   S27  C30  C32    -78.11  30.0  2
 ZJV  Var_74    O28   S27  C30  C32    168.83  30.0  2
 ZJV  Var_75    O26   C23  C22  C35    -32.22  30.0  3
 ZJV  Var_76    N25   C23  C22  C35    147.74  30.0  3
 ZJV  Var_77    O26   C23  C22  N08   -179.05  30.0  3
 ZJV  Var_78    N25   C23  C22  N08      0.91  30.0  3
 ZJV  Var_79    H542  C54  C15  C10   -178.01  30.0  2
 ZJV  Var_80    H541  C54  C15  C10    -57.69  30.0  2
 ZJV  Var_81    H543  C54  C15  C10     61.65  30.0  2
 ZJV  Var_82    H351  C35  C22  C23     -0.88  30.0  3
 ZJV  Var_83    H352  C35  C22  C23   -141.60  30.0  3
 ZJV  Var_84    H241  C24  C22  C23    148.39  30.0  1
 ZJV  Var_85    H081  N08  C22  C23    115.18  30.0  1
 ZJV  Var_86    H331  C33  C30  C31     37.36  30.0  3
 ZJV  Var_87    H332  C33  C30  C31    156.32  30.0  3
 ZJV  Var_88    H333  C33  C30  C31    -81.57  30.0  3
 ZJV  Var_89    H331  C33  C30  C32    -33.38  30.0  3
 ZJV  Var_90    H332  C33  C30  C32     85.58  30.0  3
 ZJV  Var_91    H333  C33  C30  C32   -152.31  30.0  3
 ZJV  Var_92    H321  C32  C30  C33   -143.20  30.0  1
 ZJV  Var_93    H322  C32  C30  C33     -0.78  30.0  1
 ZJV  Var_94    H311  C31  C30  C33    142.20  30.0  1
 ZJV  Var_95    H312  C31  C30  C33     -0.14  30.0  1
 ZJV  Var_96    H542  C54  C15  N14      1.54  30.0  2
 ZJV  Var_97    H541  C54  C15  N14    121.86  30.0  2
 ZJV  Var_98    H543  C54  C15  N14   -118.80  30.0  2
 ZJV  Var_99    H321  C32  C30  S27      2.23  30.0  1
 ZJV  Var_100   H322  C32  C30  S27    144.64  30.0  1
 ZJV  Var_101   H311  C31  C30  S27     -0.24  30.0  1
 ZJV  Var_102   H312  C31  C30  S27   -142.57  30.0  1
 ZJV  Var_103   H361  C36  C34  H341     0.07   0.0  0
 ZJV  Var_104   C30   S27  N25  C23   -168.95  30.0  3
 ZJV  Var_105   O29   S27  C30  C33   -176.11  30.0  2
 ZJV  Var_106   N25   S27  C30  C33     69.89  30.0  2
 ZJV  Var_107   O28   S27  C30  C33    -43.18  30.0  2
 ZJV  Var_108   O42   C41  N40  C38    175.85  30.0  2
 ZJV  Var_109   O43   C41  N40  C38     -3.80  30.0  2
 ZJV  Var_110   H211  C21  O20  C17   -179.38  30.0  3
 ZJV  Var_111   H212  C21  O20  C17    -60.51  30.0  3
 ZJV  Var_112   H213  C21  O20  C17     61.76  30.0  3
 ZJV  Var_113   H251  N25  S27  C30     28.13  30.0  2
 ZJV  Var_114   H331  C33  C30  S27   -179.68  30.0  3
 ZJV  Var_115   H332  C33  C30  S27    -60.72  30.0  3
 ZJV  Var_116   H333  C33  C30  S27     61.39  30.0  3
 ZJV  Var_117   O29   S27  N25  C23     75.40  30.0  3
 ZJV  Var_118   O28   S27  N25  C23    -54.83  30.0  3
 ZJV  Var_119   N40   C41  O42  C48    175.41  30.0  3
 ZJV  Var_120   O43   C41  O42  C48     -4.95  30.0  3
 ZJV  Var_121   H251  N25  S27  O28    142.25  30.0  2
 ZJV  Var_122   H251  N25  S27  O29    -87.52  30.0  2
 ZJV  Var_123   H401  N40  C41  O42      4.07  30.0  2
 ZJV  Var_124   H401  N40  C41  O43   -175.57  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
 ZJV  chir_03  C01  C06  N05  C02  negativ
 ZJV  chir_04  C03  O09  C02  C04  positiv
 ZJV  chir_06  C38  N40  C37  C44  positiv
 ZJV  chir_07  C48  O42  C50  C49  positiv
 ZJV  chir_08  C22  C24  N08  C23  both
 ZJV  chir_09  C24  C34  C22  C35  both
 ZJV  chir_10  C30  C32  C31  C33  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
 ZJV  plan-1  N40   0.020
 ZJV  plan-1  O42   0.020
 ZJV  plan-1  O43   0.020
 ZJV  plan-1  C41   0.020
 ZJV  plan-2  C22   0.020
 ZJV  plan-2  C01   0.020
 ZJV  plan-2  C06   0.020
 ZJV  plan-2  N08   0.020
 ZJV  plan-2  O07   0.020
 ZJV  plan-2  H081  0.020
 ZJV  plan-3  C01   0.020
 ZJV  plan-3  C04   0.020
 ZJV  plan-3  C37   0.020
 ZJV  plan-3  C38   0.020
 ZJV  plan-3  N05   0.020
 ZJV  plan-3  O39   0.020
 ZJV  plan-4  C10   0.020
 ZJV  plan-4  C13   0.020
 ZJV  plan-4  C15   0.020
 ZJV  plan-4  C17   0.020
 ZJV  plan-4  C12   0.020
 ZJV  plan-4  C16   0.020
 ZJV  plan-4  C18   0.020
 ZJV  plan-4  C19   0.020
 ZJV  plan-4  C54   0.020
 ZJV  plan-4  N11   0.020
 ZJV  plan-4  N14   0.020
 ZJV  plan-4  O09   0.020
 ZJV  plan-4  O20   0.020
 ZJV  plan-4  H161  0.020
 ZJV  plan-4  H181  0.020
 ZJV  plan-4  H191  0.020
 ZJV  plan-5  C22   0.020
 ZJV  plan-5  N25   0.020
 ZJV  plan-5  O26   0.020
 ZJV  plan-5  S27   0.020
 ZJV  plan-5  H251  0.020
 ZJV  plan-5  C23   0.020
 ZJV  plan-6  C24   0.020
 ZJV  plan-6  C34   0.020
 ZJV  plan-6  C36   0.020
 ZJV  plan-6  C47   0.020
 ZJV  plan-6  H341  0.020
 ZJV  plan-6  H361  0.020

