# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 30 11:35:56 2020
#   Inital geometry file: a 261 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)[C@@H](CN1C(=O)CC(C)(C)CC1=O)NC(=O)N[C@H]2CCCCCCCCC[C@H](NC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)[C@@H](O)C(=O)NCC=C
#
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
 JZT  JZT  'None                     '  ligand  116  52  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_JZT
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
 JZT  C1    C  C     0   0.757   2.4714  -0.4069  -0.2835
 JZT  O2    O  O     0  -0.533   2.4912  -1.3688   0.4752
 JZT  N3    N  NH1   0  -0.681   3.0794  -0.3911  -1.4930
 JZT  N6    N  NT    0  -0.536   5.9348  -0.4236  -1.2850
 JZT  C7    C  CH1   0  -0.048   3.8213  -1.5011  -2.0380
 JZT  C8    C  CT    0  -0.085   3.0692  -2.1828  -3.2100
 JZT  C9    C  CH3   0  -0.646   1.7249  -2.6953  -2.6879
 JZT  C10   C  CH3   0  -0.666   2.8197  -1.2116  -4.3660
 JZT  C11   C  CH3   0  -0.656   3.8783  -3.3790  -3.7202
 JZT  C12   C  C     0   0.571   5.9354   0.9603  -1.1709
 JZT  C13   C  CH2   0  -0.536   6.6861   1.5717  -0.0211
 JZT  C14   C  CT    0  -0.146   6.8263   0.6844   1.2092
 JZT  C15   C  CH2   0  -0.534   7.3736  -0.6506   0.7206
 JZT  C16   C  C     0   0.558   6.5724  -1.2726  -0.3891
 JZT  C17   C  CH2   0  -0.336   5.2332  -1.0349  -2.4130
 JZT  C18   C  CH3   0  -0.656   5.4795   0.4889   1.9064
 JZT  C19   C  CH3   0  -0.638   7.8130   1.3215   2.1821
 JZT  N20   N  NH1   0  -0.666   1.8637   0.7728   0.0611
 JZT  C21   C  CH1   0  -0.216   0.9274   0.7675   1.1509
 JZT  C22   C  C     0   0.554  -0.2881  -0.0941   0.7850
 JZT  O23   O  O     0  -0.470  -0.5300  -0.3728  -0.3804
 JZT  C24   C  CH2   0  -0.453   0.5673   2.2032   1.5540
 JZT  C25   C  CH2   0  -0.441  -0.2503   3.0122   0.5517
 JZT  C26   C  CH2   0  -0.434  -0.2456   4.5053   0.8845
 JZT  C27   C  CH2   0  -0.427  -1.2772   5.2961   0.0778
 JZT  C28   C  CH2   0  -0.446  -2.6972   5.1596   0.6369
 JZT  N29   N  NT    0  -0.509  -1.0788  -0.5383   1.7904
 JZT  C30   C  CH2   0  -0.292  -0.8902  -0.2688   3.2177
 JZT  C31   C  CH1   0  -0.156  -2.0825  -1.5681   1.5327
 JZT  C32   C  CH1   0  -0.279  -2.3603  -2.1800   2.8876
 JZT  C33   C  CH1   0  -0.268  -1.6284  -1.3753   3.9229
 JZT  C34   C  CT    0   0.008  -1.2293  -2.7983   3.6601
 JZT  C35   C  CH3   0  -0.659  -1.6524  -3.7936   4.7172
 JZT  C36   C  CH3   0  -0.696   0.0922  -3.1554   3.0221
 JZT  C37   C  C     0   0.560  -3.3834  -1.0871   0.8874
 JZT  O38   O  O     0  -0.484  -4.2649  -1.8913   0.6316
 JZT  N39   N  NH1   0  -0.648  -3.4591   0.2229   0.6350
 JZT  C40   C  CH1   0  -0.086  -4.4655   0.9004  -0.1604
 JZT  C41   C  CH2   0  -0.478  -4.3953   2.3703   0.2423
 JZT  C42   C  CH2   0  -0.443  -5.4344   3.3110  -0.3465
 JZT  C43   C  CH2   0  -0.428  -5.1745   4.7718   0.0373
 JZT  C44   C  CH2   0  -0.447  -3.7998   5.2860  -0.4175
 JZT  O45   O  OH1   0  -0.662  -2.8572   1.1273  -1.9733
 JZT  C46   C  CH1   0  -0.089  -4.1531   0.7160  -1.6656
 JZT  C49   C  CH2   0  -0.336  -6.1418  -2.4223  -2.4727
 JZT  C50   C  C1    0  -0.183  -7.0390  -2.8733  -1.3618
 JZT  C51   C  C2    0  -0.527  -8.2673  -3.3421  -1.5423
 JZT  C54   C  C     0   0.530  -4.3864  -0.7248  -2.1236
 JZT  H51   H  H     0   0.242  -8.8762  -3.6690  -0.7095
 JZT  H51A  H  H     0   0.239  -8.7080  -3.4238  -2.5293
 JZT  HN3   H  HNH1  0   0.386   3.0156   0.4418  -2.0559
 JZT  H7    H  HCH1  0   0.260   3.9129  -2.2414  -1.2414
 JZT  H9    H  HCH3  0   0.239   1.1008  -1.8913  -2.2974
 JZT  H9A   H  HCH3  0   0.224   1.1702  -3.1842  -3.4911
 JZT  H9B   H  HCH3  0   0.221   1.8666  -3.4229  -1.8866
 JZT  H10   H  HCH3  0   0.229   3.7469  -0.8474  -4.8130
 JZT  H10A  H  HCH3  0   0.237   2.2537  -1.7088  -5.1557
 JZT  H10B  H  HCH3  0   0.224   2.2357  -0.3436  -4.0532
 JZT  H11   H  HCH3  0   0.227   4.1437  -4.0574  -2.9056
 JZT  H11A  H  HCH3  0   0.233   3.2931  -3.9484  -4.4451
 JZT  H11B  H  HCH3  0   0.228   4.7999  -3.0768  -4.2197
 JZT  H13   H  HCH2  0   0.290   7.6816   1.8243  -0.4063
 JZT  H13A  H  HCH2  0   0.283   6.2016   2.5190   0.2212
 JZT  H15   H  HCH2  0   0.289   8.3924  -0.5139   0.3370
 JZT  H15A  H  HCH2  0   0.281   7.4402  -1.3805   1.5290
 JZT  H17   H  HCH2  0   0.269   5.2024  -0.3044  -3.2176
 JZT  H17A  H  HCH2  0   0.277   5.8274  -1.8749  -2.7624
 JZT  H18   H  HCH3  0   0.243   4.7447  -0.0212   1.2825
 JZT  H18A  H  HCH3  0   0.238   5.6031  -0.1105   2.8103
 JZT  H18B  H  HCH3  0   0.236   5.0510   1.4483   2.2010
 JZT  H19   H  HCH3  0   0.237   7.4517   2.2948   2.5196
 JZT  H19A  H  HCH3  0   0.236   7.9523   0.6944   3.0643
 JZT  H19B  H  HCH3  0   0.231   8.7893   1.4693   1.7163
 JZT  HN20  H  HNH1  0   0.384   1.6652   1.4194  -0.6871
 JZT  H21   H  HCH1  0   0.281   1.4278   0.3125   2.0084
 JZT  H24   H  HCH2  0   0.254   0.0352   2.1831   2.5070
 JZT  H24A  H  HCH2  0   0.254   1.5133   2.7136   1.7543
 JZT  H25   H  HCH2  0   0.227   0.1251   2.8906  -0.4693
 JZT  H25A  H  HCH2  0   0.209  -1.2807   2.6424   0.5306
 JZT  H26   H  HCH2  0   0.218  -0.4334   4.6482   1.9543
 JZT  H26A  H  HCH2  0   0.230   0.7594   4.8944   0.6990
 JZT  H27   H  HCH2  0   0.228  -0.9943   6.3509   0.0405
 JZT  H27A  H  HCH2  0   0.212  -1.2507   4.9461  -0.9601
 JZT  H28   H  HCH2  0   0.218  -2.7863   4.1992   1.1486
 JZT  H28A  H  HCH2  0   0.229  -2.8559   5.9083   1.4188
 JZT  H30   H  HCH2  0   0.264   0.1697  -0.2443   3.4787
 JZT  H30A  H  HCH2  0   0.266  -1.3211   0.6966   3.4934
 JZT  H31   H  HCH1  0   0.291  -1.6687  -2.3008   0.8313
 JZT  H32   H  HCH1  0   0.273  -3.3639  -2.5457   3.0651
 JZT  H33   H  HCH1  0   0.268  -2.0908  -1.1243   4.8698
 JZT  H35   H  HCH3  0   0.231  -1.7625  -4.7911   4.2870
 JZT  H35A  H  HCH3  0   0.231  -0.9086  -3.8548   5.5141
 JZT  H35B  H  HCH3  0   0.230  -2.6057  -3.5214   5.1723
 JZT  H36   H  HCH3  0   0.245   0.4042  -2.4982   2.2118
 JZT  H36A  H  HCH3  0   0.235   0.8853  -3.1402   3.7724
 JZT  H36B  H  HCH3  0   0.234   0.0479  -4.1677   2.6152
 JZT  HN39  H  HNH1  0   0.398  -2.6889   0.7898   0.9489
 JZT  H40   H  HCH1  0   0.262  -5.4515   0.4867   0.0679
 JZT  H41   H  HCH2  0   0.245  -4.4526   2.4235   1.3343
 JZT  H41A  H  HCH2  0   0.242  -3.3999   2.7254  -0.0352
 JZT  H42   H  HCH2  0   0.222  -5.4393   3.2432  -1.4386
 JZT  H42A  H  HCH2  0   0.230  -6.4329   3.0119  -0.0152
 JZT  H43   H  HCH2  0   0.231  -5.9644   5.3823  -0.4059
 JZT  H43A  H  HCH2  0   0.217  -5.2744   4.8919   1.1215
 JZT  H44   H  HCH2  0   0.230  -3.8747   6.3324  -0.7250
 JZT  H44A  H  HCH2  0   0.214  -3.5009   4.7379  -1.3186
 JZT  HO45  H  HOH1  0   0.447  -2.2354   0.4732  -1.6245
 JZT  H46   H  HCH1  0   0.268  -4.8360   1.3614  -2.2272
 JZT  HN48  H  HNH1  0   0.397  -6.3812  -0.3762  -2.0502
 JZT  H49   H  HCH2  0   0.250  -6.6579  -2.4925  -3.4337
 JZT  H49A  H  HCH2  0   0.259  -5.2633  -3.0653  -2.5299
 JZT  H50   H  H     0   0.257  -6.6223  -2.7956  -0.3630
 JZT  O47   O  O     0  -0.486  -3.4463  -1.4660  -2.3596
 JZT  O4    O  O     0  -0.446   5.3835   1.6512  -2.0001
 JZT  O5    O  O     0  -0.438   6.5086  -2.4733  -0.5395
 JZT  N48   N  NH1   0  -0.626  -5.6771  -1.0705  -2.2467

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
 JZT  N20   C1    single  1.371  0.020  1.371
 JZT  N3    C1    single  1.354  0.020  1.354
 JZT  C1    O2    double  1.225  0.020  1.225
 JZT  N3    C7    single  1.442  0.020  1.442
 JZT  N3    HN3   single  0.860  0.020  1.020
 JZT  O4    C12   double  1.212  0.020  1.212
 JZT  C16   O5    double  1.212  0.020  1.212
 JZT  C12   N6    single  1.389  0.020  1.389
 JZT  N6    C16   single  1.389  0.020  1.389
 JZT  N6    C17   single  1.462  0.020  1.462
 JZT  C17   C7    single  1.533  0.020  1.533
 JZT  C7    C8    single  1.551  0.020  1.551
 JZT  C7    H7    single  0.970  0.020  1.090
 JZT  C9    C8    single  1.531  0.020  1.531
 JZT  C8    C10   single  1.530  0.020  1.530
 JZT  C8    C11   single  1.532  0.020  1.532
 JZT  C9    H9    single  0.970  0.020  1.090
 JZT  C9    H9A   single  0.970  0.020  1.090
 JZT  C9    H9B   single  0.970  0.020  1.090
 JZT  C10   H10   single  0.970  0.020  1.090
 JZT  C10   H10A  single  0.970  0.020  1.090
 JZT  C10   H10B  single  0.970  0.020  1.090
 JZT  C11   H11   single  0.970  0.020  1.090
 JZT  C11   H11A  single  0.970  0.020  1.090
 JZT  C11   H11B  single  0.970  0.020  1.090
 JZT  C13   C12   single  1.503  0.020  1.503
 JZT  C14   C13   single  1.523  0.020  1.523
 JZT  C13   H13   single  0.970  0.020  1.090
 JZT  C13   H13A  single  0.970  0.020  1.090
 JZT  C19   C14   single  1.525  0.020  1.525
 JZT  C18   C14   single  1.529  0.020  1.529
 JZT  C14   C15   single  1.523  0.020  1.523
 JZT  C15   C16   single  1.503  0.020  1.503
 JZT  C15   H15   single  0.970  0.020  1.090
 JZT  C15   H15A  single  0.970  0.020  1.090
 JZT  C17   H17   single  0.970  0.020  1.090
 JZT  C17   H17A  single  0.970  0.020  1.090
 JZT  C18   H18   single  0.970  0.020  1.090
 JZT  C18   H18A  single  0.970  0.020  1.090
 JZT  C18   H18B  single  0.970  0.020  1.090
 JZT  C19   H19   single  0.970  0.020  1.090
 JZT  C19   H19A  single  0.970  0.020  1.090
 JZT  C19   H19B  single  0.970  0.020  1.090
 JZT  C21   N20   single  1.437  0.020  1.437
 JZT  N20   HN20  single  0.890  0.020  1.040
 JZT  C24   C21   single  1.534  0.020  1.534
 JZT  C21   C22   single  1.534  0.020  1.534
 JZT  C21   H21   single  0.970  0.020  1.090
 JZT  C22   O23   double  1.222  0.020  1.222
 JZT  C22   N29   single  1.354  0.020  1.354
 JZT  C24   C25   single  1.526  0.020  1.526
 JZT  C24   H24   single  0.970  0.020  1.090
 JZT  C24   H24A  single  0.970  0.020  1.090
 JZT  C26   C25   single  1.530  0.020  1.530
 JZT  C25   H25   single  0.970  0.020  1.090
 JZT  C25   H25A  single  0.970  0.020  1.090
 JZT  C26   C27   single  1.530  0.020  1.530
 JZT  C26   H26   single  0.970  0.020  1.090
 JZT  C26   H26A  single  0.970  0.020  1.090
 JZT  C27   C28   single  1.532  0.020  1.532
 JZT  C27   H27   single  0.970  0.020  1.090
 JZT  C27   H27A  single  0.970  0.020  1.090
 JZT  C28   C44   single  1.531  0.020  1.531
 JZT  C28   H28   single  0.970  0.020  1.090
 JZT  C28   H28A  single  0.970  0.020  1.090
 JZT  N29   C30   single  1.465  0.020  1.465
 JZT  N29   C31   single  1.461  0.020  1.461
 JZT  C30   C33   single  1.506  0.020  1.506
 JZT  C30   H30   single  0.970  0.020  1.090
 JZT  C30   H30A  single  0.970  0.020  1.090
 JZT  C37   C31   single  1.530  0.020  1.530
 JZT  C31   C32   single  1.512  0.020  1.512
 JZT  C31   H31   single  0.970  0.020  1.090
 JZT  C33   C32   single  1.502  0.020  1.502
 JZT  C32   C34   single  1.503  0.020  1.503
 JZT  C32   H32   single  0.970  0.020  1.090
 JZT  C33   C34   single  1.501  0.020  1.501
 JZT  C33   H33   single  0.970  0.020  1.090
 JZT  C36   C34   single  1.510  0.020  1.510
 JZT  C34   C35   single  1.512  0.020  1.512
 JZT  C35   H35   single  0.970  0.020  1.090
 JZT  C35   H35A  single  0.970  0.020  1.090
 JZT  C35   H35B  single  0.970  0.020  1.090
 JZT  C36   H36   single  0.970  0.020  1.090
 JZT  C36   H36A  single  0.970  0.020  1.090
 JZT  C36   H36B  single  0.970  0.020  1.090
 JZT  O38   C37   double  1.220  0.020  1.220
 JZT  C37   N39   single  1.336  0.020  1.336
 JZT  C40   N39   single  1.451  0.020  1.451
 JZT  N39   HN39  single  0.860  0.020  1.020
 JZT  C41   C40   single  1.526  0.020  1.526
 JZT  C40   C46   single  1.548  0.020  1.548
 JZT  C40   H40   single  0.970  0.020  1.090
 JZT  C42   C41   single  1.520  0.020  1.520
 JZT  C41   H41   single  0.970  0.020  1.090
 JZT  C41   H41A  single  0.970  0.020  1.090
 JZT  C43   C42   single  1.533  0.020  1.533
 JZT  C42   H42   single  0.970  0.020  1.090
 JZT  C42   H42A  single  0.970  0.020  1.090
 JZT  C44   C43   single  1.537  0.020  1.537
 JZT  C43   H43   single  0.970  0.020  1.090
 JZT  C43   H43A  single  0.970  0.020  1.090
 JZT  C44   H44   single  0.970  0.020  1.090
 JZT  C44   H44A  single  0.970  0.020  1.090
 JZT  C46   O45   single  1.394  0.020  1.394
 JZT  O45   HO45  single  0.850  0.020  0.980
 JZT  C54   C46   single  1.530  0.020  1.530
 JZT  C46   H46   single  0.970  0.020  1.090
 JZT  O47   C54   double  1.220  0.020  1.220
 JZT  C49   N48   single  1.447  0.020  1.447
 JZT  N48   C54   single  1.342  0.020  1.342
 JZT  N48   HN48  single  0.860  0.020  1.020
 JZT  C50   C49   single  1.498  0.020  1.498
 JZT  C49   H49   single  0.970  0.020  1.090
 JZT  C49   H49A  single  0.970  0.020  1.090
 JZT  C51   C50   double  1.327  0.020  1.327
 JZT  C50   H50   single  0.930  0.020  1.080
 JZT  H51A  C51   single  0.930  0.020  1.080
 JZT  C51   H51   single  0.930  0.020  1.080

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
 JZT  N20   C1   N3    114.42  3.000
 JZT  N3    C1   O2    123.72  3.000
 JZT  N20   C1   O2    121.80  3.000
 JZT  HN3   N3   C7    117.25  3.000
 JZT  HN3   N3   C1    118.72  3.000
 JZT  C7    N3   C1    124.03  3.000
 JZT  C17   N6   C16   117.53  3.000
 JZT  C17   N6   C12   118.70  3.000
 JZT  C16   N6   C12   123.77  3.000
 JZT  H7    C7   C17   107.91  3.000
 JZT  H7    C7   C8    107.11  3.000
 JZT  C17   C7   C8    113.29  3.000
 JZT  H7    C7   N3    106.83  3.000
 JZT  C8    C7   N3    111.99  3.000
 JZT  C17   C7   N3    109.40  3.000
 JZT  C11   C8   C10   109.28  3.000
 JZT  C11   C8   C9    108.43  3.000
 JZT  C10   C8   C9    109.09  3.000
 JZT  C11   C8   C7    109.81  3.000
 JZT  C10   C8   C7    111.78  3.000
 JZT  C9    C8   C7    108.38  3.000
 JZT  H9B   C9   H9A   107.91  3.000
 JZT  H9B   C9   H9    107.63  3.000
 JZT  H9A   C9   H9    107.64  3.000
 JZT  H9B   C9   C8    111.08  3.000
 JZT  H9A   C9   C8    110.20  3.000
 JZT  H9    C9   C8    112.22  3.000
 JZT  H10B  C10  H10A  106.98  3.000
 JZT  H10B  C10  H10   107.84  3.000
 JZT  H10A  C10  H10   107.22  3.000
 JZT  H10B  C10  C8    112.05  3.000
 JZT  H10A  C10  C8    110.00  3.000
 JZT  H10   C10  C8    112.49  3.000
 JZT  H11B  C11  H11A  107.05  3.000
 JZT  H11B  C11  H11   107.94  3.000
 JZT  H11A  C11  H11   107.53  3.000
 JZT  H11B  C11  C8    112.49  3.000
 JZT  H11A  C11  C8    110.20  3.000
 JZT  H11   C11  C8    111.40  3.000
 JZT  C13   C12  N6    117.93  3.000
 JZT  C13   C12  O4    121.26  3.000
 JZT  N6    C12  O4    120.77  3.000
 JZT  H13A  C13  H13   106.32  3.000
 JZT  H13A  C13  C14   111.54  3.000
 JZT  H13   C13  C14   109.52  3.000
 JZT  H13A  C13  C12   107.53  3.000
 JZT  H13   C13  C12   106.16  3.000
 JZT  C14   C13  C12   115.27  3.000
 JZT  C19   C14  C18   109.41  3.000
 JZT  C18   C14  C15   110.53  3.000
 JZT  C19   C14  C15   109.77  3.000
 JZT  C15   C14  C13   106.52  3.000
 JZT  C18   C14  C13   111.20  3.000
 JZT  C19   C14  C13   109.35  3.000
 JZT  H15A  C15  H15   106.60  3.000
 JZT  H15A  C15  C16   107.61  3.000
 JZT  H15   C15  C16   106.76  3.000
 JZT  H15A  C15  C14   111.74  3.000
 JZT  H15   C15  C14   109.67  3.000
 JZT  C16   C15  C14   114.07  3.000
 JZT  C15   C16  N6    117.89  3.000
 JZT  C15   C16  O5    121.98  3.000
 JZT  N6    C16  O5    120.09  3.000
 JZT  H17A  C17  H17   107.27  3.000
 JZT  H17A  C17  C7    110.31  3.000
 JZT  H17   C17  C7    111.05  3.000
 JZT  H17A  C17  N6    107.99  3.000
 JZT  H17   C17  N6    107.68  3.000
 JZT  C7    C17  N6    112.34  3.000
 JZT  H18B  C18  H18A  107.68  3.000
 JZT  H18B  C18  H18   107.52  3.000
 JZT  H18A  C18  H18   107.05  3.000
 JZT  H18B  C18  C14   110.89  3.000
 JZT  H18A  C18  C14   110.37  3.000
 JZT  H18   C18  C14   113.10  3.000
 JZT  H19B  C19  H19A  107.97  3.000
 JZT  H19B  C19  H19   107.89  3.000
 JZT  H19A  C19  H19   107.74  3.000
 JZT  H19B  C19  C14   111.28  3.000
 JZT  H19A  C19  C14   110.99  3.000
 JZT  H19   C19  C14   110.83  3.000
 JZT  HN20  N20  C21   115.90  3.000
 JZT  HN20  N20  C1    116.90  3.000
 JZT  C21   N20  C1    118.45  3.000
 JZT  H21   C21  C24   106.93  3.000
 JZT  H21   C21  C22   108.44  3.000
 JZT  C24   C21  C22   113.72  3.000
 JZT  H21   C21  N20   107.37  3.000
 JZT  C22   C21  N20   109.72  3.000
 JZT  C24   C21  N20   110.42  3.000
 JZT  N29   C22  O23   121.17  3.000
 JZT  N29   C22  C21   118.02  3.000
 JZT  O23   C22  C21   120.81  3.000
 JZT  H24A  C24  H24   105.69  3.000
 JZT  H24A  C24  C25   109.67  3.000
 JZT  H24   C24  C25   108.79  3.000
 JZT  H24A  C24  C21   106.37  3.000
 JZT  H24   C24  C21   109.06  3.000
 JZT  C25   C24  C21   116.71  3.000
 JZT  H25A  C25  H25   105.50  3.000
 JZT  H25A  C25  C26   109.68  3.000
 JZT  H25   C25  C26   108.08  3.000
 JZT  H25A  C25  C24   109.75  3.000
 JZT  H25   C25  C24   111.72  3.000
 JZT  C26   C25  C24   111.90  3.000
 JZT  H26A  C26  H26   106.07  3.000
 JZT  H26A  C26  C27   110.27  3.000
 JZT  H26   C26  C27   109.39  3.000
 JZT  H26A  C26  C25   108.25  3.000
 JZT  H26   C26  C25   109.83  3.000
 JZT  C27   C26  C25   112.81  3.000
 JZT  H27A  C27  H27   105.65  3.000
 JZT  H27A  C27  C28   109.85  3.000
 JZT  H27   C27  C28   109.78  3.000
 JZT  H27A  C27  C26   108.55  3.000
 JZT  H27   C27  C26   110.02  3.000
 JZT  C28   C27  C26   112.74  3.000
 JZT  H28A  C28  H28   104.78  3.000
 JZT  H28A  C28  C44   109.35  3.000
 JZT  H28   C28  C44   109.67  3.000
 JZT  H28A  C28  C27   109.53  3.000
 JZT  H28   C28  C27   108.96  3.000
 JZT  C44   C28  C27   114.13  3.000
 JZT  C31   N29  C30   112.96  3.000
 JZT  C31   N29  C22   120.09  3.000
 JZT  C30   N29  C22   126.02  3.000
 JZT  H30A  C30  H30   107.62  3.000
 JZT  H30A  C30  C33   109.75  3.000
 JZT  H30   C30  C33   112.36  3.000
 JZT  H30A  C30  N29   110.96  3.000
 JZT  H30   C30  N29   111.22  3.000
 JZT  C33   C30  N29   104.96  3.000
 JZT  H31   C31  C37   105.16  3.000
 JZT  H31   C31  C32   111.86  3.000
 JZT  C37   C31  C32   110.42  3.000
 JZT  H31   C31  N29   108.96  3.000
 JZT  C32   C31  N29   104.67  3.000
 JZT  C37   C31  N29   115.91  3.000
 JZT  H32   C32  C34   118.31  3.000
 JZT  H32   C32  C33   121.31  3.000
 JZT  C34   C32  C33    59.95  3.000
 JZT  H32   C32  C31   116.99  3.000
 JZT  C34   C32  C31   119.26  3.000
 JZT  C33   C32  C31   108.14  3.000
 JZT  H33   C33  C34   119.10  3.000
 JZT  H33   C33  C32   121.25  3.000
 JZT  C34   C33  C32    60.06  3.000
 JZT  H33   C33  C30   116.64  3.000
 JZT  C34   C33  C30   118.97  3.000
 JZT  C32   C33  C30   108.05  3.000
 JZT  C36   C34  C35   112.61  3.000
 JZT  C35   C34  C33   115.28  3.000
 JZT  C36   C34  C33   122.06  3.000
 JZT  C35   C34  C32   114.81  3.000
 JZT  C36   C34  C32   122.59  3.000
 JZT  C33   C34  C32    59.99  3.000
 JZT  H35B  C35  H35A  107.74  3.000
 JZT  H35B  C35  H35   107.71  3.000
 JZT  H35A  C35  H35   107.76  3.000
 JZT  H35B  C35  C34   111.84  3.000
 JZT  H35A  C35  C34   110.89  3.000
 JZT  H35   C35  C34   110.73  3.000
 JZT  H36B  C36  H36A  107.37  3.000
 JZT  H36B  C36  H36   107.09  3.000
 JZT  H36A  C36  H36   107.15  3.000
 JZT  H36B  C36  C34   109.94  3.000
 JZT  H36A  C36  C34   110.00  3.000
 JZT  H36   C36  C34   114.98  3.000
 JZT  N39   C37  O38   124.44  3.000
 JZT  N39   C37  C31   115.86  3.000
 JZT  O38   C37  C31   119.70  3.000
 JZT  HN39  N39  C40   116.02  3.000
 JZT  HN39  N39  C37   116.74  3.000
 JZT  C40   N39  C37   126.93  3.000
 JZT  H40   C40  C46   109.87  3.000
 JZT  H40   C40  C41   110.55  3.000
 JZT  C46   C40  C41   111.23  3.000
 JZT  H40   C40  N39   109.53  3.000
 JZT  C46   C40  N39   109.72  3.000
 JZT  C41   C40  N39   105.86  3.000
 JZT  H41A  C41  H41   106.57  3.000
 JZT  H41A  C41  C42   108.85  3.000
 JZT  H41   C41  C42   108.69  3.000
 JZT  H41A  C41  C40   106.74  3.000
 JZT  H41   C41  C40   107.92  3.000
 JZT  C42   C41  C40   117.55  3.000
 JZT  H42A  C42  H42   106.34  3.000
 JZT  H42A  C42  C43   109.85  3.000
 JZT  H42   C42  C43   108.04  3.000
 JZT  H42A  C42  C41   109.72  3.000
 JZT  H42   C42  C41   110.57  3.000
 JZT  C43   C42  C41   112.14  3.000
 JZT  H43A  C43  H43   105.93  3.000
 JZT  H43A  C43  C44   109.74  3.000
 JZT  H43   C43  C44   109.87  3.000
 JZT  H43A  C43  C42   109.69  3.000
 JZT  H43   C43  C42   107.97  3.000
 JZT  C44   C43  C42   113.36  3.000
 JZT  H44A  C44  H44   105.43  3.000
 JZT  H44A  C44  C43   108.66  3.000
 JZT  H44   C44  C43   110.02  3.000
 JZT  H44A  C44  C28   109.18  3.000
 JZT  H44   C44  C28   108.79  3.000
 JZT  C43   C44  C28   114.39  3.000
 JZT  HO45  O45  C46   108.57  3.000
 JZT  H46   C46  C54   107.85  3.000
 JZT  H46   C46  O45   107.02  3.000
 JZT  C54   C46  O45   110.71  3.000
 JZT  H46   C46  C40   107.62  3.000
 JZT  C54   C46  C40   111.87  3.000
 JZT  O45   C46  C40   111.53  3.000
 JZT  H49A  C49  H49   107.25  3.000
 JZT  H49A  C49  C50   110.13  3.000
 JZT  H49   C49  C50   110.48  3.000
 JZT  H49A  C49  N48   107.48  3.000
 JZT  H49   C49  N48   110.42  3.000
 JZT  C50   C49  N48   110.97  3.000
 JZT  H50   C50  C51   120.40  3.000
 JZT  H50   C50  C49   115.54  3.000
 JZT  C51   C50  C49   124.06  3.000
 JZT  H51A  C51  H51   116.69  3.000
 JZT  H51   C51  C50   121.52  3.000
 JZT  H51A  C51  C50   121.79  3.000
 JZT  N48   C54  O47   124.53  3.000
 JZT  N48   C54  C46   114.63  3.000
 JZT  O47   C54  C46   120.83  3.000
 JZT  HN48  N48  C54   118.46  3.000
 JZT  HN48  N48  C49   116.71  3.000
 JZT  C54   N48  C49   124.32  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
 JZT  CONST_01  C30   N29  C22  C21     0.00   0.0  0
 JZT  CONST_02  C31   N29  C22  C21   180.00   0.0  0
 JZT  CONST_03  C40   N39  C37  C31   180.00   0.0  0
 JZT  CONST_04  C16   N6   C12  C13     0.00   0.0  0
 JZT  CONST_05  C30   N29  C22  O23   180.00   0.0  0
 JZT  CONST_06  C31   N29  C22  O23     0.00   0.0  0
 JZT  CONST_07  C40   N39  C37  O38     0.00   0.0  0
 JZT  CONST_08  C16   N6   C12  O4    180.00   0.0  0
 JZT  CONST_09  C17   N6   C12  C13   180.00   0.0  0
 JZT  CONST_10  HN39  N39  C37  C31     0.00   0.0  0
 JZT  CONST_11  C17   N6   C12  O4      0.00   0.0  0
 JZT  CONST_13  C21   N20  C1   N3    180.00   0.0  0
 JZT  CONST_14  C7    N3   C1   O2      0.00   0.0  0
 JZT  CONST_15  C49   N48  C54  C46   180.00   0.0  0
 JZT  CONST_16  C49   N48  C54  O47     0.00   0.0  0
 JZT  CONST_17  N20   C1   N3   C7    180.00   0.0  0
 JZT  CONST_19  HN3   N3   C1   O2    180.00   0.0  0
 JZT  CONST_20  HN48  N48  C54  C46     0.00   0.0  0
 JZT  Var_01    C14   C13  C12  N6    -26.66  30.0  1
 JZT  Var_02    C14   C15  C16  N6     32.00  30.0  1
 JZT  Var_03    C15   C16  N6   C12    -3.66  30.0  1
 JZT  Var_04    C15   C14  C13  C12    51.16  30.0  1
 JZT  Var_05    C16   C15  C14  C13   -53.54  30.0  1
 JZT  Var_06    C26   C25  C24  C21  -165.45  30.0  1
 JZT  Var_07    C33   C30  N29  C22  -157.80  30.0  3
 JZT  Var_08    C27   C26  C25  C24  -168.24  30.0  1
 JZT  Var_09    C28   C27  C26  C25    79.13  30.0  1
 JZT  Var_10    C44   C28  C27  C26  -150.64  30.0  1
 JZT  Var_11    C43   C44  C28  C27   163.79  30.0  1
 JZT  Var_12    C42   C43  C44  C28   -93.58  30.0  1
 JZT  Var_13    C32   C33  C30  N29    -6.24  30.0  1
 JZT  Var_14    C31   C32  C33  C30    -0.28  30.0  1
 JZT  Var_15    C43   C42  C41  C40  -174.83  30.0  1
 JZT  Var_16    C44   C43  C42  C41    58.90  30.0  1
 JZT  Var_17    H19   C19  C14  C13    61.71  30.0  3
 JZT  Var_18    H18   C18  C14  C13    62.68  30.0  3
 JZT  Var_19    H36   C36  C34  C32    32.69  30.0  3
 JZT  Var_20    H35   C35  C34  C32    86.55  30.0  3
 JZT  Var_21    C51   C50  C49  N48   125.39  30.0  2
 JZT  Var_22    C54   N48  C49  C50   119.87  30.0  3
 JZT  Var_23    H51A  C51  C50  C49    -0.34   0.0  2
 JZT  Var_24    H9    C9   C8   C7     60.20  30.0  3
 JZT  Var_25    H10   C10  C8   C7     62.89  30.0  3
 JZT  Var_26    H11   C11  C8   C7     52.60  30.0  3

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
 JZT  chir_01  C7   N3   C17  C8   positiv
 JZT  chir_02  C21  N20  C24  C22  negativ
 JZT  chir_03  C31  N29  C37  C32  positiv
 JZT  chir_06  C40  N39  C41  C46  negativ
 JZT  chir_07  C46  O45  C40  C54  positiv
 JZT  chir_08  C32  C31  C33  C34  both
 JZT  chir_09  C33  C30  C32  C34  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
 JZT  plan-1  N6    0.020
 JZT  plan-1  C12   0.020
 JZT  plan-1  C13   0.020
 JZT  plan-1  C16   0.020
 JZT  plan-1  C17   0.020
 JZT  plan-1  O4    0.020
 JZT  plan-2  C49   0.020
 JZT  plan-2  C50   0.020
 JZT  plan-2  C51   0.020
 JZT  plan-2  H51   0.020
 JZT  plan-2  H51A  0.020
 JZT  plan-2  H50   0.020
 JZT  plan-3  C1    0.020
 JZT  plan-3  O2    0.020
 JZT  plan-3  N3    0.020
 JZT  plan-3  C7    0.020
 JZT  plan-3  N20   0.020
 JZT  plan-3  C21   0.020
 JZT  plan-3  HN3   0.020
 JZT  plan-3  HN20  0.020
 JZT  plan-4  C21   0.020
 JZT  plan-4  C22   0.020
 JZT  plan-4  O23   0.020
 JZT  plan-4  N29   0.020
 JZT  plan-4  C30   0.020
 JZT  plan-4  C31   0.020
 JZT  plan-5  C31   0.020
 JZT  plan-5  C37   0.020
 JZT  plan-5  O38   0.020
 JZT  plan-5  N39   0.020
 JZT  plan-5  C40   0.020
 JZT  plan-5  HN39  0.020
 JZT  plan-6  C46   0.020
 JZT  plan-6  C49   0.020
 JZT  plan-6  C54   0.020
 JZT  plan-6  HN48  0.020
 JZT  plan-6  O47   0.020
 JZT  plan-6  N48   0.020
 JZT  plan-7  N6    0.020
 JZT  plan-7  C15   0.020
 JZT  plan-7  C16   0.020
 JZT  plan-7  O5    0.020

