# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Aug  6 07:51:59 2022
#   Inital geometry file: a 301 line input string
#   Ligand name: ~{N}-[2-[2-[2-[[2-(1,5-dimethyl-6-oxidanylidene-pyridin-3-yl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]-methyl-amino]ethoxy]ethoxy]ethyl]-~{N}-[2-oxidanylidene-2-[2-(2-prop-2-ynoxyethoxy)ethylamino]ethyl]-4-(phenylcarbonyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(CCOCCOCCN(CC(=O)NCCOCCOCC#C)C(=O)c1ccc(cc1)C(=O)c2ccccc2)c3ccc4nc(n(CC5CCOCC5)c4c3)C6=CN(C)C(=O)C(=C6)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
 5Z1  5Z1  "4-benzoyl-N-(2-(2-(2-((2-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-6-yl)(methyl)amino)ethoxy)ethoxy)ethyl)-N-(2-oxo-2-((2-(2-(prop-2-yn-1-yloxy)ethoxy)ethyl)amino)ethyl)benzamide"  ligand  125  65  .  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_5Z1
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
 5Z1  C10  C  CH2   0  -0.358   -7.2656   5.1884   6.4806
 5Z1  C13  C  C     0   0.536   -6.0511   8.4898   5.5791
 5Z1  C17  C  CH2   0  -0.217   -3.4826   8.9480   8.2144
 5Z1  C20  C  CH2   0  -0.180   -1.1895   6.4519   6.8445
 5Z1  C22  C  CH2   0  -0.285    0.4558   5.2772   5.6753
 5Z1  C24  C  CSP1  0  -0.512    2.2913   5.5200   3.7674
 5Z1  C28  C  CR16  0  -0.249   -9.9205   5.7107   8.2812
 5Z1  C01  C  CH3   0  -0.541   -2.8034   1.7258  11.2055
 5Z1  N02  N  NT    0  -0.498   -2.3135   2.5118  10.0978
 5Z1  C03  C  CH2   0  -0.363   -1.9293   3.8835  10.3995
 5Z1  C04  C  CH2   0  -0.162   -3.0217   4.9095  10.1478
 5Z1  O05  O  O2    0  -0.479   -4.1618   4.5403  10.8881
 5Z1  C06  C  CH2   0  -0.191   -5.3731   5.1564  10.5279
 5Z1  C07  C  CH2   0  -0.200   -5.9895   4.6601   9.2312
 5Z1  O08  O  O2    0  -0.483   -5.4668   5.3694   8.1253
 5Z1  C09  C  CH2   0  -0.204   -5.8332   4.8569   6.8701
 5Z1  N11  N  NT    0  -0.457   -7.5267   6.6175   6.3960
 5Z1  C12  C  CH2   0  -0.421   -6.9919   7.3354   5.2570
 5Z1  O14  O  O     0  -0.495   -5.9451   9.4194   4.7926
 5Z1  N15  N  NH1   0  -0.635   -5.3197   8.3878   6.6959
 5Z1  C16  C  CH2   0  -0.302   -4.3880   9.4211   7.0904
 5Z1  O18  O  O2    0  -0.479   -2.8116   7.7444   7.9434
 5Z1  C19  C  CH2   0  -0.169   -1.8429   7.8166   6.9279
 5Z1  O21  O  O2    0  -0.481   -0.2086   6.5033   5.8364
 5Z1  C23  C  CSP   0   0.248    1.4593   5.4131   4.6268
 5Z1  C25  C  C     0   0.521   -8.2885   7.3384   7.2487
 5Z1  O26  O  O     0  -0.463   -8.4592   8.5384   7.0949
 5Z1  C27  C  CR6   0  -0.078   -8.9101   6.6556   8.4256
 5Z1  C29  C  CR16  0  -0.256  -10.4930   5.1284   9.3985
 5Z1  C30  C  CR6   0  -0.044  -10.0869   5.5072  10.6755
 5Z1  C31  C  CR16  0  -0.262   -9.0998   6.4806  10.8175
 5Z1  C32  C  CR16  0  -0.254   -8.5147   7.0511   9.6992
 5Z1  C33  C  C     0   0.361  -10.6599   4.7999  11.8549
 5Z1  O34  O  O     0  -0.379  -10.8939   3.6097  11.7930
 5Z1  C35  C  CR6   0  -0.035  -10.9375   5.5699  13.0941
 5Z1  C36  C  CR16  0  -0.266  -10.9370   4.9035  14.3210
 5Z1  C37  C  CR16  0  -0.242  -11.2356   5.5874  15.4870
 5Z1  C38  C  CR16  0  -0.245  -11.5641   6.9377  15.4380
 5Z1  C39  C  CR16  0  -0.239  -11.5858   7.6028  14.2200
 5Z1  C40  C  CR16  0  -0.278  -11.2658   6.9249  13.0528
 5Z1  C41  C  CR6   0   0.358   -2.8192   2.2336   8.8371
 5Z1  C42  C  CR16  0  -0.337   -2.2707   2.8881   7.7021
 5Z1  C43  C  CR16  0  -0.349   -2.7374   2.6703   6.4245
 5Z1  C44  C  CR56  0   0.107   -3.7815   1.7651   6.2391
 5Z1  N45  N  N     0  -0.466   -4.4550   1.3837   5.1044
 5Z1  C46  C  CR5   0   0.409   -5.3534   0.5272   5.5103
 5Z1  C47  C  CR6   0  -0.142   -6.3220  -0.1141   4.6217
 5Z1  C48  C  CR16  0  -0.182   -6.5019  -1.5201   4.5465
 5Z1  C49  C  CR6   0  -0.127   -7.3906  -2.0772   3.6830
 5Z1  C50  C  CH3   0  -0.710   -7.5964  -3.5529   3.5719
 5Z1  C51  C  CR6   0   0.557   -8.1821  -1.2350   2.8110
 5Z1  O52  O  O     0  -0.490   -9.0054  -1.6565   2.0055
 5Z1  N53  N  NR6   0  -0.507   -7.9596   0.1319   2.9255
 5Z1  C54  C  CH3   0  -0.520   -8.7463   1.0089   2.0692
 5Z1  C55  C  CR16  0   0.028   -7.0678   0.6622   3.7906
 5Z1  N56  N  NR5   0  -0.545   -5.3052   0.3026   6.8638
 5Z1  C57  C  CH2   0  -0.319   -6.2675  -0.3940   7.6954
 5Z1  C58  C  CH1   0  -0.269   -7.2685   0.5418   8.3669
 5Z1  C59  C  CH2   0  -0.452   -8.1352   1.2966   7.3635
 5Z1  C60  C  CH2   0  -0.182   -9.1918   2.1115   8.0901
 5Z1  O61  O  O2    0  -0.477   -9.9943   1.3144   8.9305
 5Z1  C62  C  CH2   0  -0.181   -9.2311   0.6620   9.9205
 5Z1  C63  C  CH2   0  -0.444   -8.1694  -0.2450   9.3164
 5Z1  C64  C  CR56  0   0.381   -4.3009   1.1001   7.3525
 5Z1  C65  C  CR16  0  -0.451   -3.8505   1.3107   8.6518
 5Z1  H1   H  HCH2  0   0.272   -7.4747   4.7326   5.5096
 5Z1  H2   H  HCH2  0   0.279   -7.9575   4.7289   7.1809
 5Z1  H3   H  HCH2  0   0.243   -4.0740   8.7660   9.1150
 5Z1  H4   H  HCH2  0   0.228   -2.7773   9.7573   8.4435
 5Z1  H5   H  HCH2  0   0.212   -0.7447   6.1864   7.8145
 5Z1  H6   H  HCH2  0   0.215   -1.9504   5.6927   6.6159
 5Z1  H7   H  HCH2  0   0.244    0.9462   4.9612   6.6067
 5Z1  H8   H  HCH2  0   0.252   -0.2447   4.4754   5.4047
 5Z1  H9   H  H     0   0.279    3.0286   5.6180   3.0035
 5Z1  H10  H  HCR6  0   0.280  -10.2538   5.4133   7.2944
 5Z1  H11  H  HCH3  0   0.250   -2.2482   1.9923  12.1024
 5Z1  H12  H  HCH3  0   0.215   -3.8689   1.8673  11.4171
 5Z1  H13  H  HCH3  0   0.234   -2.6346   0.6630  11.0223
 5Z1  H14  H  HCH2  0   0.253   -1.6216   3.9125  11.4453
 5Z1  H15  H  HCH2  0   0.247   -1.0469   4.1805   9.8250
 5Z1  H16  H  HCH2  0   0.208   -2.6558   5.9024  10.4460
 5Z1  H17  H  HCH2  0   0.223   -3.2338   4.9613   9.0771
 5Z1  H18  H  HCH2  0   0.207   -5.2811   6.2516  10.4937
 5Z1  H19  H  HCH2  0   0.237   -6.0726   4.9234  11.3338
 5Z1  H20  H  HCH2  0   0.225   -7.0759   4.7895   9.3015
 5Z1  H21  H  HCH2  0   0.228   -5.8028   3.5828   9.1225
 5Z1  H22  H  HCH2  0   0.250   -5.7145   3.7659   6.8332
 5Z1  H23  H  HCH2  0   0.244   -5.1319   5.2758   6.1435
 5Z1  H24  H  HCH2  0   0.294   -6.4430   6.6271   4.6332
 5Z1  H25  H  HCH2  0   0.284   -7.7975   7.7384   4.6410
 5Z1  H26  H  HNH1  0   0.403   -5.4664   7.6108   7.3244
 5Z1  H27  H  HCH2  0   0.246   -3.8026   9.7324   6.2235
 5Z1  H28  H  HCH2  0   0.250   -4.9158  10.3131   7.4434
 5Z1  H29  H  HCH2  0   0.209   -1.0909   8.5850   7.1542
 5Z1  H30  H  HCH2  0   0.214   -2.2844   8.0676   5.9550
 5Z1  H31  H  HCR6  0   0.270  -11.2652   4.3806   9.2735
 5Z1  H32  H  HCR6  0   0.276   -8.7625   6.7805  11.8013
 5Z1  H33  H  HCR6  0   0.272   -7.7336   7.7907   9.8227
 5Z1  H34  H  HCR6  0   0.264  -10.6881   3.8511  14.3636
 5Z1  H35  H  HCR6  0   0.264  -11.2168   5.0680  16.4359
 5Z1  H36  H  HCR6  0   0.266  -11.8048   7.4693  16.3494
 5Z1  H37  H  HCR6  0   0.265  -11.8516   8.6506  14.1768
 5Z1  H38  H  HCR6  0   0.271  -11.2978   7.4538  12.1090
 5Z1  H39  H  HCR6  0   0.263   -1.4530   3.5822   7.8391
 5Z1  H40  H  HCR6  0   0.253   -2.3006   3.1956   5.5840
 5Z1  H41  H  HCR6  0   0.274   -5.9028  -2.1672   5.1774
 5Z1  H42  H  HCH3  0   0.244   -6.9469  -4.0882   4.2622
 5Z1  H43  H  HCH3  0   0.244   -8.6283  -3.8284   3.7959
 5Z1  H44  H  HCH3  0   0.244   -7.3861  -3.9106   2.5625
 5Z1  H45  H  HCH3  0   0.260   -8.4775   2.0397   2.2783
 5Z1  H46  H  HCH3  0   0.261   -8.5490   0.7979   1.0203
 5Z1  H47  H  HCH3  0   0.261   -9.8091   0.8758   2.2596
 5Z1  H48  H  HCR6  0   0.306   -6.9864   1.7403   3.7953
 5Z1  H49  H  HCH2  0   0.272   -6.7993  -1.1216   7.0829
 5Z1  H50  H  HCH2  0   0.270   -5.7174  -0.9639   8.4482
 5Z1  H51  H  HCH1  0   0.246   -6.7157   1.2794   8.9633
 5Z1  H52  H  HCH2  0   0.248   -7.5327   1.9701   6.7480
 5Z1  H53  H  HCH2  0   0.227   -8.6208   0.5877   6.6842
 5Z1  H54  H  HCH2  0   0.197   -8.7026   2.9054   8.6754
 5Z1  H55  H  HCH2  0   0.234   -9.8606   2.5978   7.3774
 5Z1  H56  H  HCH2  0   0.234   -9.9279   0.0862  10.5319
 5Z1  H57  H  HCH2  0   0.194   -8.7482   1.4004  10.5787
 5Z1  H58  H  HCH2  0   0.226   -8.6518  -1.0646   8.7734
 5Z1  H59  H  HCH2  0   0.239   -7.5820  -0.6941  10.1216
 5Z1  H60  H  HCR6  0   0.275   -4.3135   0.8001   9.4842

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
 5Z1  C54  N53  single    1.457  0.020  1.457
 5Z1  O52  C51  double    1.227  0.020  1.227
 5Z1  N53  C51  single    1.390  0.020  1.390
 5Z1  N53  C55  single    1.351  0.020  1.351
 5Z1  C51  C49  single    1.448  0.020  1.448
 5Z1  C55  C47  double    1.360  0.020  1.360
 5Z1  C49  C50  single    1.494  0.020  1.494
 5Z1  C49  C48  double    1.359  0.020  1.359
 5Z1  N45  C46  aromatic  1.306  0.020  1.306
 5Z1  N45  C44  aromatic  1.374  0.020  1.374
 5Z1  C47  C48  single    1.419  0.020  1.419
 5Z1  C47  C46  single    1.463  0.020  1.463
 5Z1  C43  C44  aromatic  1.394  0.020  1.394
 5Z1  C43  C42  aromatic  1.378  0.020  1.378
 5Z1  C46  N56  aromatic  1.373  0.020  1.373
 5Z1  C44  C64  aromatic  1.397  0.020  1.397
 5Z1  C42  C41  aromatic  1.420  0.020  1.420
 5Z1  N56  C64  aromatic  1.372  0.020  1.372
 5Z1  N56  C57  single    1.450  0.020  1.450
 5Z1  C64  C65  aromatic  1.391  0.020  1.391
 5Z1  C41  C65  aromatic  1.396  0.020  1.396
 5Z1  C41  N02  single    1.387  0.020  1.387
 5Z1  C57  C58  single    1.526  0.020  1.526
 5Z1  C10  C09  single    1.521  0.020  1.521
 5Z1  C10  N11  single    1.455  0.020  1.455
 5Z1  C09  O08  single    1.404  0.020  1.404
 5Z1  C03  N02  single    1.456  0.020  1.456
 5Z1  C03  C04  single    1.520  0.020  1.520
 5Z1  N02  C01  single    1.444  0.020  1.444
 5Z1  C12  N11  single    1.449  0.020  1.449
 5Z1  C12  C13  single    1.524  0.020  1.524
 5Z1  C59  C58  single    1.526  0.020  1.526
 5Z1  C59  C60  single    1.519  0.020  1.519
 5Z1  N11  C25  single    1.352  0.020  1.352
 5Z1  C58  C63  single    1.527  0.020  1.527
 5Z1  C04  O05  single    1.409  0.020  1.409
 5Z1  C13  O14  double    1.222  0.020  1.222
 5Z1  C13  N15  single    1.339  0.020  1.339
 5Z1  O08  C07  single    1.414  0.020  1.414
 5Z1  C60  O61  single    1.409  0.020  1.409
 5Z1  C07  C06  single    1.519  0.020  1.519
 5Z1  C63  C62  single    1.522  0.020  1.522
 5Z1  C28  C29  aromatic  1.384  0.020  1.384
 5Z1  C28  C27  aromatic  1.391  0.020  1.391
 5Z1  C25  C27  single    1.496  0.020  1.496
 5Z1  C25  O26  double    1.222  0.020  1.222
 5Z1  O05  C06  single    1.406  0.020  1.406
 5Z1  C20  C19  single    1.515  0.020  1.515
 5Z1  C20  O21  single    1.407  0.020  1.407
 5Z1  N15  C16  single    1.446  0.020  1.446
 5Z1  O18  C19  single    1.405  0.020  1.405
 5Z1  O18  C17  single    1.404  0.020  1.404
 5Z1  C29  C30  aromatic  1.393  0.020  1.393
 5Z1  C27  C32  aromatic  1.391  0.020  1.391
 5Z1  C22  O21  single    1.404  0.020  1.404
 5Z1  C22  C23  single    1.458  0.020  1.458
 5Z1  O61  C62  single    1.410  0.020  1.410
 5Z1  C16  C17  single    1.519  0.020  1.519
 5Z1  C30  C33  single    1.490  0.020  1.490
 5Z1  C30  C31  aromatic  1.394  0.020  1.394
 5Z1  O34  C33  double    1.215  0.020  1.215
 5Z1  C32  C31  aromatic  1.385  0.020  1.385
 5Z1  C23  C24  triple    1.201  0.020  1.201
 5Z1  C33  C35  single    1.485  0.020  1.485
 5Z1  C40  C35  aromatic  1.395  0.020  1.395
 5Z1  C40  C39  aromatic  1.387  0.020  1.387
 5Z1  C35  C36  aromatic  1.396  0.020  1.396
 5Z1  C39  C38  aromatic  1.388  0.020  1.388
 5Z1  C36  C37  aromatic  1.384  0.020  1.384
 5Z1  C38  C37  aromatic  1.391  0.020  1.391
 5Z1  C10  H1   single    0.939  0.020  1.096
 5Z1  C10  H2   single    0.939  0.020  1.096
 5Z1  C17  H3   single    0.939  0.020  1.096
 5Z1  C17  H4   single    0.939  0.020  1.096
 5Z1  C20  H5   single    0.939  0.020  1.096
 5Z1  C20  H6   single    0.939  0.020  1.096
 5Z1  C22  H7   single    0.939  0.020  1.096
 5Z1  C22  H8   single    0.939  0.020  1.096
 5Z1  C24  H9   single    0.913  0.020  1.066
 5Z1  C28  H10  single    0.929  0.020  1.085
 5Z1  C01  H11  single    0.939  0.020  1.096
 5Z1  C01  H12  single    0.939  0.020  1.096
 5Z1  C01  H13  single    0.939  0.020  1.096
 5Z1  C03  H14  single    0.939  0.020  1.096
 5Z1  C03  H15  single    0.939  0.020  1.096
 5Z1  C04  H16  single    0.939  0.020  1.096
 5Z1  C04  H17  single    0.939  0.020  1.096
 5Z1  C06  H18  single    0.939  0.020  1.096
 5Z1  C06  H19  single    0.939  0.020  1.096
 5Z1  C07  H20  single    0.939  0.020  1.096
 5Z1  C07  H21  single    0.939  0.020  1.096
 5Z1  C09  H22  single    0.939  0.020  1.096
 5Z1  C09  H23  single    0.939  0.020  1.096
 5Z1  C12  H24  single    0.939  0.020  1.096
 5Z1  C12  H25  single    0.939  0.020  1.096
 5Z1  N15  H26  single    0.868  0.020  1.013
 5Z1  C16  H27  single    0.939  0.020  1.096
 5Z1  C16  H28  single    0.939  0.020  1.096
 5Z1  C19  H29  single    0.939  0.020  1.096
 5Z1  C19  H30  single    0.939  0.020  1.096
 5Z1  C29  H31  single    0.929  0.020  1.085
 5Z1  C31  H32  single    0.929  0.020  1.085
 5Z1  C32  H33  single    0.929  0.020  1.085
 5Z1  C36  H34  single    0.929  0.020  1.085
 5Z1  C37  H35  single    0.929  0.020  1.085
 5Z1  C38  H36  single    0.929  0.020  1.085
 5Z1  C39  H37  single    0.929  0.020  1.085
 5Z1  C40  H38  single    0.929  0.020  1.085
 5Z1  C42  H39  single    0.929  0.020  1.085
 5Z1  C43  H40  single    0.929  0.020  1.085
 5Z1  C48  H41  single    0.930  0.020  1.086
 5Z1  C50  H42  single    0.939  0.020  1.096
 5Z1  C50  H43  single    0.939  0.020  1.096
 5Z1  C50  H44  single    0.939  0.020  1.096
 5Z1  C54  H45  single    0.939  0.020  1.096
 5Z1  C54  H46  single    0.939  0.020  1.096
 5Z1  C54  H47  single    0.939  0.020  1.096
 5Z1  C55  H48  single    0.930  0.020  1.086
 5Z1  C57  H49  single    0.939  0.020  1.096
 5Z1  C57  H50  single    0.939  0.020  1.096
 5Z1  C58  H51  single    0.939  0.020  1.096
 5Z1  C59  H52  single    0.939  0.020  1.096
 5Z1  C59  H53  single    0.939  0.020  1.096
 5Z1  C60  H54  single    0.939  0.020  1.096
 5Z1  C60  H55  single    0.939  0.020  1.096
 5Z1  C62  H56  single    0.939  0.020  1.096
 5Z1  C62  H57  single    0.939  0.020  1.096
 5Z1  C63  H58  single    0.939  0.020  1.096
 5Z1  C63  H59  single    0.939  0.020  1.096
 5Z1  C65  H60  single    0.929  0.020  1.085

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
 5Z1  H2   C10  H1   105.93  3.000
 5Z1  H2   C10  N11  109.80  3.000
 5Z1  H1   C10  N11  108.88  3.000
 5Z1  H2   C10  C09  110.03  3.000
 5Z1  H1   C10  C09  108.46  3.000
 5Z1  N11  C10  C09  113.45  3.000
 5Z1  N15  C13  O14  123.18  3.000
 5Z1  N15  C13  C12  117.12  3.000
 5Z1  O14  C13  C12  119.59  3.000
 5Z1  H4   C17  H3   107.37  3.000
 5Z1  H4   C17  O18  111.42  3.000
 5Z1  H3   C17  O18  105.96  3.000
 5Z1  H4   C17  C16  107.93  3.000
 5Z1  H3   C17  C16  109.83  3.000
 5Z1  O18  C17  C16  114.13  3.000
 5Z1  H6   C20  H5   107.26  3.000
 5Z1  H6   C20  O21  111.03  3.000
 5Z1  H5   C20  O21  111.02  3.000
 5Z1  H6   C20  C19  109.57  3.000
 5Z1  H5   C20  C19  110.08  3.000
 5Z1  O21  C20  C19  107.88  3.000
 5Z1  H8   C22  H7   106.46  3.000
 5Z1  H8   C22  C23  109.26  3.000
 5Z1  H7   C22  C23  109.22  3.000
 5Z1  H8   C22  O21  111.34  3.000
 5Z1  H7   C22  O21  111.41  3.000
 5Z1  C23  C22  O21  109.08  3.000
 5Z1  H9   C24  C23  180.00  3.000
 5Z1  H10  C28  C29  119.52  3.000
 5Z1  H10  C28  C27  120.31  3.000
 5Z1  C29  C28  C27  120.16  3.000
 5Z1  H13  C01  H12  107.98  3.000
 5Z1  H13  C01  H11  107.34  3.000
 5Z1  H12  C01  H11  107.79  3.000
 5Z1  H13  C01  N02  110.41  3.000
 5Z1  H12  C01  N02  114.07  3.000
 5Z1  H11  C01  N02  109.02  3.000
 5Z1  C41  N02  C03  118.27  3.000
 5Z1  C03  N02  C01  116.32  3.000
 5Z1  C41  N02  C01  117.68  3.000
 5Z1  H15  C03  H14  105.59  3.000
 5Z1  H15  C03  C04  108.03  3.000
 5Z1  H14  C03  C04  110.10  3.000
 5Z1  H15  C03  N02  111.09  3.000
 5Z1  H14  C03  N02  107.35  3.000
 5Z1  C04  C03  N02  114.33  3.000
 5Z1  H17  C04  H16  106.71  3.000
 5Z1  H17  C04  O05  111.74  3.000
 5Z1  H16  C04  O05  111.31  3.000
 5Z1  H17  C04  C03  109.50  3.000
 5Z1  H16  C04  C03  109.00  3.000
 5Z1  O05  C04  C03  108.53  3.000
 5Z1  C06  O05  C04  116.61  3.000
 5Z1  H19  C06  H18  106.80  3.000
 5Z1  H19  C06  C07  107.47  3.000
 5Z1  H18  C06  C07  109.44  3.000
 5Z1  H19  C06  O05  105.62  3.000
 5Z1  H18  C06  O05  111.86  3.000
 5Z1  C07  C06  O05  115.16  3.000
 5Z1  H21  C07  H20  106.89  3.000
 5Z1  H21  C07  O08  110.59  3.000
 5Z1  H20  C07  O08  110.93  3.000
 5Z1  H21  C07  C06  109.62  3.000
 5Z1  H20  C07  C06  107.98  3.000
 5Z1  O08  C07  C06  110.71  3.000
 5Z1  C09  O08  C07  114.80  3.000
 5Z1  H23  C09  H22  106.80  3.000
 5Z1  H23  C09  O08  106.66  3.000
 5Z1  H22  C09  O08  111.37  3.000
 5Z1  H23  C09  C10  110.52  3.000
 5Z1  H22  C09  C10  108.05  3.000
 5Z1  O08  C09  C10  113.27  3.000
 5Z1  C25  N11  C12  116.09  3.000
 5Z1  C25  N11  C10  126.02  3.000
 5Z1  C12  N11  C10  117.79  3.000
 5Z1  H25  C12  H24  106.75  3.000
 5Z1  H25  C12  N11  110.75  3.000
 5Z1  H24  C12  N11  108.26  3.000
 5Z1  H25  C12  C13  107.18  3.000
 5Z1  H24  C12  C13  107.57  3.000
 5Z1  N11  C12  C13  115.92  3.000
 5Z1  H26  N15  C16  118.26  3.000
 5Z1  H26  N15  C13  119.89  3.000
 5Z1  C16  N15  C13  121.67  3.000
 5Z1  H28  C16  H27  106.39  3.000
 5Z1  H28  C16  N15  111.07  3.000
 5Z1  H27  C16  N15  109.43  3.000
 5Z1  H28  C16  C17  107.61  3.000
 5Z1  H27  C16  C17  110.91  3.000
 5Z1  N15  C16  C17  111.31  3.000
 5Z1  C19  O18  C17  115.14  3.000
 5Z1  H30  C19  H29  107.34  3.000
 5Z1  H30  C19  O18  112.03  3.000
 5Z1  H29  C19  O18  111.03  3.000
 5Z1  H30  C19  C20  109.31  3.000
 5Z1  H29  C19  C20  110.24  3.000
 5Z1  O18  C19  C20  106.91  3.000
 5Z1  C22  O21  C20  112.34  3.000
 5Z1  C24  C23  C22  180.00  3.000
 5Z1  C27  C25  O26  119.29  3.000
 5Z1  O26  C25  N11  121.54  3.000
 5Z1  C27  C25  N11  119.15  3.000
 5Z1  C32  C27  C25  118.19  3.000
 5Z1  C32  C27  C28  119.66  3.000
 5Z1  C25  C27  C28  122.02  3.000
 5Z1  H31  C29  C30  120.13  3.000
 5Z1  H31  C29  C28  119.51  3.000
 5Z1  C30  C29  C28  120.35  3.000
 5Z1  C33  C30  C31  121.56  3.000
 5Z1  C31  C30  C29  119.34  3.000
 5Z1  C33  C30  C29  118.99  3.000
 5Z1  H32  C31  C32  119.22  3.000
 5Z1  H32  C31  C30  120.45  3.000
 5Z1  C32  C31  C30  120.31  3.000
 5Z1  H33  C32  C31  119.61  3.000
 5Z1  H33  C32  C27  120.25  3.000
 5Z1  C31  C32  C27  120.13  3.000
 5Z1  C35  C33  O34  120.97  3.000
 5Z1  C35  C33  C30  119.09  3.000
 5Z1  O34  C33  C30  119.94  3.000
 5Z1  C40  C35  C36  119.32  3.000
 5Z1  C36  C35  C33  119.06  3.000
 5Z1  C40  C35  C33  121.53  3.000
 5Z1  H34  C36  C37  119.79  3.000
 5Z1  H34  C36  C35  119.92  3.000
 5Z1  C37  C36  C35  120.29  3.000
 5Z1  H35  C37  C38  120.08  3.000
 5Z1  H35  C37  C36  119.86  3.000
 5Z1  C38  C37  C36  120.06  3.000
 5Z1  H36  C38  C39  120.01  3.000
 5Z1  H36  C38  C37  119.99  3.000
 5Z1  C39  C38  C37  120.00  3.000
 5Z1  H37  C39  C40  119.76  3.000
 5Z1  H37  C39  C38  120.20  3.000
 5Z1  C40  C39  C38  120.04  3.000
 5Z1  H38  C40  C39  119.22  3.000
 5Z1  H38  C40  C35  120.49  3.000
 5Z1  C39  C40  C35  120.27  3.000
 5Z1  C65  C41  C42  118.93  3.000
 5Z1  C65  C41  N02  121.51  3.000
 5Z1  C42  C41  N02  119.55  3.000
 5Z1  H39  C42  C43  118.37  3.000
 5Z1  H39  C42  C41  119.12  3.000
 5Z1  C43  C42  C41  122.51  3.000
 5Z1  H40  C43  C44  120.91  3.000
 5Z1  H40  C43  C42  120.43  3.000
 5Z1  C44  C43  C42  118.66  3.000
 5Z1  C64  C44  N45  110.11  3.000
 5Z1  C64  C44  C43  118.78  3.000
 5Z1  N45  C44  C43  131.10  3.000
 5Z1  C46  N45  C44  105.23  3.000
 5Z1  N56  C46  C47  123.40  3.000
 5Z1  N56  C46  N45  112.93  3.000
 5Z1  C47  C46  N45  123.66  3.000
 5Z1  C55  C47  C48  117.61  3.000
 5Z1  C48  C47  C46  123.40  3.000
 5Z1  C55  C47  C46  118.96  3.000
 5Z1  H41  C48  C49  119.11  3.000
 5Z1  H41  C48  C47  119.36  3.000
 5Z1  C49  C48  C47  121.52  3.000
 5Z1  C51  C49  C50  117.03  3.000
 5Z1  C50  C49  C48  122.85  3.000
 5Z1  C51  C49  C48  120.12  3.000
 5Z1  H44  C50  H43  106.82  3.000
 5Z1  H44  C50  H42  108.08  3.000
 5Z1  H43  C50  H42  108.05  3.000
 5Z1  H44  C50  C49  111.47  3.000
 5Z1  H43  C50  C49  111.37  3.000
 5Z1  H42  C50  C49  110.88  3.000
 5Z1  N53  C51  O52  119.98  3.000
 5Z1  N53  C51  C49  115.79  3.000
 5Z1  O52  C51  C49  124.23  3.000
 5Z1  C55  N53  C54  119.78  3.000
 5Z1  C55  N53  C51  123.00  3.000
 5Z1  C54  N53  C51  117.22  3.000
 5Z1  H47  C54  H46  108.79  3.000
 5Z1  H47  C54  H45  108.93  3.000
 5Z1  H46  C54  H45  108.96  3.000
 5Z1  H47  C54  N53  110.55  3.000
 5Z1  H46  C54  N53  110.61  3.000
 5Z1  H45  C54  N53  108.95  3.000
 5Z1  H48  C55  N53  116.36  3.000
 5Z1  H48  C55  C47  121.68  3.000
 5Z1  N53  C55  C47  121.96  3.000
 5Z1  C64  N56  C57  124.10  3.000
 5Z1  C57  N56  C46  128.36  3.000
 5Z1  C64  N56  C46  106.36  3.000
 5Z1  H50  C57  H49  106.54  3.000
 5Z1  H50  C57  C58  110.29  3.000
 5Z1  H49  C57  C58  109.67  3.000
 5Z1  H50  C57  N56  108.15  3.000
 5Z1  H49  C57  N56  108.81  3.000
 5Z1  C58  C57  N56  113.15  3.000
 5Z1  H51  C58  C63  107.79  3.000
 5Z1  H51  C58  C59  108.11  3.000
 5Z1  C63  C58  C59  109.19  3.000
 5Z1  H51  C58  C57  108.71  3.000
 5Z1  C63  C58  C57  110.16  3.000
 5Z1  C59  C58  C57  112.74  3.000
 5Z1  H53  C59  H52  107.09  3.000
 5Z1  H53  C59  C60  109.60  3.000
 5Z1  H52  C59  C60  108.79  3.000
 5Z1  H53  C59  C58  109.85  3.000
 5Z1  H52  C59  C58  111.21  3.000
 5Z1  C60  C59  C58  110.23  3.000
 5Z1  H55  C60  H54  107.34  3.000
 5Z1  H55  C60  O61  107.01  3.000
 5Z1  H54  C60  O61  110.12  3.000
 5Z1  H55  C60  C59  110.66  3.000
 5Z1  H54  C60  C59  109.39  3.000
 5Z1  O61  C60  C59  112.20  3.000
 5Z1  C62  O61  C60  111.85  3.000
 5Z1  H57  C62  H56  107.40  3.000
 5Z1  H57  C62  C63  109.34  3.000
 5Z1  H56  C62  C63  110.70  3.000
 5Z1  H57  C62  O61  110.30  3.000
 5Z1  H56  C62  O61  106.97  3.000
 5Z1  C63  C62  O61  112.01  3.000
 5Z1  H59  C63  H58  107.13  3.000
 5Z1  H59  C63  C62  109.11  3.000
 5Z1  H58  C63  C62  109.61  3.000
 5Z1  H59  C63  C58  110.65  3.000
 5Z1  H58  C63  C58  109.70  3.000
 5Z1  C62  C63  C58  110.57  3.000
 5Z1  C65  C64  N56  131.10  3.000
 5Z1  C65  C64  C44  123.50  3.000
 5Z1  N56  C64  C44  105.36  3.000
 5Z1  H60  C65  C64  120.60  3.000
 5Z1  H60  C65  C41  121.77  3.000
 5Z1  C64  C65  C41  117.59  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
 5Z1  CONST_01  C31  C30  C29  C28     0.00   0.0  0
 5Z1  CONST_02  C31  C32  C27  C28     0.00   0.0  0
 5Z1  CONST_03  C30  C29  C28  C27     0.00   0.0  0
 5Z1  CONST_04  C30  C31  C32  C27     0.00   0.0  0
 5Z1  CONST_05  C32  C27  C28  C29     0.00   0.0  0
 5Z1  CONST_06  C32  C31  C30  C29     0.00   0.0  0
 5Z1  CONST_07  C38  C39  C40  C35     0.00   0.0  0
 5Z1  CONST_08  C38  C37  C36  C35     0.00   0.0  0
 5Z1  CONST_09  C39  C40  C35  C36     0.00   0.0  0
 5Z1  CONST_10  C39  C38  C37  C36     0.00   0.0  0
 5Z1  CONST_11  C40  C35  C36  C37     0.00   0.0  0
 5Z1  CONST_12  C40  C39  C38  C37     0.00   0.0  0
 5Z1  CONST_13  C44  C43  C42  C41     0.00   0.0  0
 5Z1  CONST_14  C44  C64  C65  C41     0.00   0.0  0
 5Z1  CONST_15  N56  C64  C65  C41   180.00   0.0  0
 5Z1  CONST_16  N45  C44  C43  C42   180.00   0.0  0
 5Z1  CONST_17  C64  C44  C43  C42     0.00   0.0  0
 5Z1  CONST_18  C64  C65  C41  C42     0.00   0.0  0
 5Z1  CONST_19  C46  N45  C44  C43   180.00   0.0  0
 5Z1  CONST_20  N56  C64  C44  C43   180.00   0.0  0
 5Z1  CONST_21  C65  C64  C44  C43     0.00   0.0  0
 5Z1  CONST_22  C65  C41  C42  C43     0.00   0.0  0
 5Z1  CONST_23  N56  C46  N45  C44     0.00   0.0  0
 5Z1  CONST_24  C46  N56  C64  C44     0.00   0.0  0
 5Z1  CONST_25  C64  N56  C46  N45     0.00   0.0  0
 5Z1  CONST_26  N56  C64  C44  N45     0.00   0.0  0
 5Z1  CONST_27  C65  C64  C44  N45   180.00   0.0  0
 5Z1  CONST_28  C64  C44  N45  C46     0.00   0.0  0
 5Z1  CONST_29  C65  C64  N56  C46   180.00   0.0  0
 5Z1  CONST_30  C47  C46  N45  C44   180.00   0.0  0
 5Z1  CONST_31  C64  N56  C46  C47   180.00   0.0  0
 5Z1  CONST_32  C55  N53  C51  C49     0.00   0.0  0
 5Z1  CONST_33  C33  C30  C29  C28   180.00   0.0  0
 5Z1  CONST_34  C43  C42  C41  N02   180.00   0.0  0
 5Z1  CONST_35  C64  C65  C41  N02   180.00   0.0  0
 5Z1  CONST_36  C29  C28  C27  C25   180.00   0.0  0
 5Z1  CONST_37  C31  C32  C27  C25   180.00   0.0  0
 5Z1  CONST_38  C33  C30  C31  C32   180.00   0.0  0
 5Z1  CONST_39  C39  C40  C35  C33   180.00   0.0  0
 5Z1  CONST_40  C37  C36  C35  C33   180.00   0.0  0
 5Z1  CONST_41  C57  N56  C64  C44   180.00   0.0  0
 5Z1  CONST_42  C57  N56  C46  N45   180.00   0.0  0
 5Z1  CONST_43  C57  N56  C46  C47     0.00   0.0  0
 5Z1  CONST_44  C65  C64  N56  C57     0.00   0.0  0
 5Z1  CONST_45  C54  N53  C51  C49   180.00   0.0  0
 5Z1  CONST_46  C55  N53  C51  O52   180.00   0.0  0
 5Z1  CONST_47  H33  C32  C27  C28   180.00   0.0  0
 5Z1  CONST_48  H31  C29  C28  C27   180.00   0.0  0
 5Z1  CONST_49  H32  C31  C32  C27   180.00   0.0  0
 5Z1  CONST_50  H32  C31  C30  C29   180.00   0.0  0
 5Z1  CONST_51  H10  C28  C29  C30   180.00   0.0  0
 5Z1  CONST_52  H33  C32  C31  C30   180.00   0.0  0
 5Z1  CONST_53  H31  C29  C30  C31   180.00   0.0  0
 5Z1  CONST_54  H10  C28  C27  C32   180.00   0.0  0
 5Z1  CONST_55  H37  C39  C40  C35   180.00   0.0  0
 5Z1  CONST_56  H35  C37  C36  C35   180.00   0.0  0
 5Z1  CONST_57  H38  C40  C35  C36   180.00   0.0  0
 5Z1  CONST_58  H36  C38  C37  C36   180.00   0.0  0
 5Z1  CONST_59  H37  C39  C38  C37   180.00   0.0  0
 5Z1  CONST_60  H38  C40  C39  C38   180.00   0.0  0
 5Z1  CONST_61  H34  C36  C37  C38   180.00   0.0  0
 5Z1  CONST_62  H35  C37  C38  C39   180.00   0.0  0
 5Z1  CONST_63  H34  C36  C35  C40   180.00   0.0  0
 5Z1  CONST_64  H36  C38  C39  C40   180.00   0.0  0
 5Z1  CONST_65  H40  C43  C42  C41   180.00   0.0  0
 5Z1  CONST_66  H60  C65  C41  C42   180.00   0.0  0
 5Z1  CONST_67  H39  C42  C43  C44   180.00   0.0  0
 5Z1  CONST_68  H60  C65  C64  C44   180.00   0.0  0
 5Z1  CONST_69  H40  C43  C44  N45     0.00   0.0  0
 5Z1  CONST_70  H60  C65  C64  N56     0.00   0.0  0
 5Z1  CONST_71  H40  C43  C44  C64   180.00   0.0  0
 5Z1  CONST_72  H39  C42  C41  C65   180.00   0.0  0
 5Z1  CONST_73  C42  C41  N02  C01   180.00   0.0  0
 5Z1  CONST_74  C65  C41  N02  C01     0.00   0.0  0
 5Z1  CONST_77  C54  N53  C51  O52     0.00   0.0  0
 5Z1  CONST_78  C27  C25  N11  C10     0.00   0.0  0
 5Z1  CONST_79  C27  C25  N11  C12   180.00   0.0  0
 5Z1  CONST_80  O26  C25  N11  C10   180.00   0.0  0
 5Z1  CONST_81  O26  C25  N11  C12     0.00   0.0  0
 5Z1  CONST_82  C16  N15  C13  C12   180.00   0.0  0
 5Z1  CONST_83  C16  N15  C13  O14     0.00   0.0  0
 5Z1  CONST_84  H26  N15  C13  C12     0.00   0.0  0
 5Z1  CONST_85  H26  N15  C13  O14   180.00   0.0  0
 5Z1  Var_01    C55  C47  C46  N45   -51.29  30.0  2
 5Z1  Var_02    C48  C47  C46  N45   126.69  30.0  2
 5Z1  Var_03    N53  C55  C47  C46   178.59  30.0  1
 5Z1  Var_04    C49  C48  C47  C46  -178.37  30.0  1
 5Z1  Var_05    C51  N53  C55  C47    -0.26  30.0  1
 5Z1  Var_06    C51  C49  C48  C47    -0.01  30.0  1
 5Z1  Var_07    N53  C51  C49  C48     0.24  30.0  1
 5Z1  Var_08    N53  C55  C47  C48     0.48  30.0  1
 5Z1  Var_09    N56  C46  C47  C48   -54.12  30.0  2
 5Z1  Var_10    C55  C47  C48  C49    -0.35  30.0  1
 5Z1  Var_11    N56  C46  C47  C55   127.89  30.0  2
 5Z1  Var_12    O61  C60  C59  C58   -56.52  30.0  1
 5Z1  Var_13    O61  C62  C63  C58    55.84  30.0  1
 5Z1  Var_14    C62  O61  C60  C59    60.02  30.0  1
 5Z1  Var_15    C63  C62  O61  C60   -59.52  30.0  1
 5Z1  Var_16    C35  C33  C30  C29  -143.71  30.0  2
 5Z1  Var_17    C40  C35  C33  C30    29.46  30.0  2
 5Z1  Var_18    C36  C35  C33  C30  -153.90  30.0  2
 5Z1  Var_19    C35  C33  C30  C31    40.14  30.0  2
 5Z1  Var_20    C58  C57  N56  C46   -95.29  30.0  2
 5Z1  Var_21    C54  N53  C55  C47   179.20  30.0  1
 5Z1  Var_22    C50  C49  C48  C47   179.52  30.0  1
 5Z1  Var_23    O52  C51  C49  C48  -179.94  30.0  1
 5Z1  Var_24    N53  C51  C49  C50  -179.32  30.0  1
 5Z1  Var_25    C64  N56  C57  C58    70.57  30.0  2
 5Z1  Var_26    H48  C55  C47  C46    -2.13  30.0  1
 5Z1  Var_27    H41  C48  C47  C46     0.37  30.0  1
 5Z1  Var_28    H48  C55  C47  C48   179.77  30.0  1
 5Z1  Var_29    H48  C55  N53  C51  -179.58  30.0  1
 5Z1  Var_30    H41  C48  C49  C51  -178.74  30.0  1
 5Z1  Var_31    H41  C48  C47  C55   178.38  30.0  1
 5Z1  Var_32    H54  C60  C59  C58    65.99  30.0  1
 5Z1  Var_33    H55  C60  C59  C58  -175.95  30.0  1
 5Z1  Var_34    H56  C62  C63  C58   175.14  30.0  1
 5Z1  Var_35    H57  C62  C63  C58   -66.73  30.0  1
 5Z1  Var_36    H56  C62  O61  C60   179.01  30.0  1
 5Z1  Var_37    H57  C62  O61  C60    62.51  30.0  1
 5Z1  Var_38    H52  C59  C60  O61  -178.71  30.0  1
 5Z1  Var_39    H53  C59  C60  O61    64.51  30.0  1
 5Z1  Var_40    H58  C63  C62  O61   -65.22  30.0  1
 5Z1  Var_41    H59  C63  C62  O61   177.76  30.0  1
 5Z1  Var_42    H54  C60  O61  C62   -62.08  30.0  1
 5Z1  Var_43    H55  C60  O61  C62  -178.43  30.0  1
 5Z1  Var_44    N11  C25  C27  C28   -68.06  30.0  2
 5Z1  Var_45    O26  C25  C27  C28   113.36  30.0  2
 5Z1  Var_46    C32  C27  C25  N11   116.12  30.0  2
 5Z1  Var_47    C32  C27  C25  O26   -62.45  30.0  2
 5Z1  Var_48    O34  C33  C30  C29    36.24  30.0  2
 5Z1  Var_49    O34  C33  C30  C31  -139.92  30.0  2
 5Z1  Var_50    C40  C35  C33  O34  -150.48  30.0  2
 5Z1  Var_51    C36  C35  C33  O34    26.15  30.0  2
 5Z1  Var_52    O52  C51  C49  C50     0.51  30.0  1
 5Z1  Var_53    H49  C57  N56  C46    26.87  30.0  2
 5Z1  Var_54    H50  C57  N56  C46   142.22  30.0  2
 5Z1  Var_55    H42  C50  C49  C48    -0.11  30.0  3
 5Z1  Var_56    H43  C50  C49  C48   120.24  30.0  3
 5Z1  Var_57    H44  C50  C49  C48  -120.58  30.0  3
 5Z1  Var_58    H41  C48  C49  C50     0.79  30.0  1
 5Z1  Var_59    H45  C54  N53  C51   179.14  30.0  3
 5Z1  Var_60    H46  C54  N53  C51   -61.10  30.0  3
 5Z1  Var_61    H47  C54  N53  C51    59.47  30.0  3
 5Z1  Var_62    H42  C50  C49  C51   179.43  30.0  3
 5Z1  Var_63    H43  C50  C49  C51   -60.22  30.0  3
 5Z1  Var_64    H44  C50  C49  C51    58.97  30.0  3
 5Z1  Var_65    H48  C55  N53  C54    -0.13  30.0  1
 5Z1  Var_66    H45  C54  N53  C55    -0.34  30.0  3
 5Z1  Var_67    H46  C54  N53  C55   119.41  30.0  3
 5Z1  Var_68    H47  C54  N53  C55  -120.01  30.0  3
 5Z1  Var_69    H49  C57  N56  C64  -167.27  30.0  2
 5Z1  Var_70    H50  C57  N56  C64   -51.92  30.0  2
 5Z1  Var_71    C41  N02  C03  C04    53.93  30.0  3
 5Z1  Var_72    H14  C03  N02  C41   176.38  30.0  2
 5Z1  Var_73    H15  C03  N02  C41   -68.65  30.0  2
 5Z1  Var_74    H11  C01  N02  C41   174.56  30.0  3
 5Z1  Var_75    H12  C01  N02  C41   -64.92  30.0  3
 5Z1  Var_76    H13  C01  N02  C41    56.87  30.0  3
 5Z1  Var_77    C07  O08  C09  C10    75.82  30.0  3
 5Z1  Var_78    C13  C12  N11  C10  -121.63  30.0  1
 5Z1  Var_79    C25  N11  C12  C13    61.80  30.0  3
 5Z1  Var_80    C17  C16  N15  C13  -168.10  30.0  3
 5Z1  Var_81    C20  C19  O18  C17   176.93  30.0  3
 5Z1  Var_82    C23  C22  O21  C20  -179.52  30.0  1
 5Z1  Var_83    C19  C20  O21  C22  -179.75  30.0  1
 5Z1  Var_84    O21  C22  C23  C24   142.18  30.0  1
 5Z1  Var_85    C04  C03  N02  C01   -94.78  30.0  2
 5Z1  Var_86    O05  C04  C03  N02    56.05  30.0  3
 5Z1  Var_87    C06  O05  C04  C03  -164.10  30.0  3
 5Z1  Var_88    C07  C06  O05  C04    73.86  30.0  3
 5Z1  Var_89    O08  C07  C06  O05   -86.70  30.0  2
 5Z1  Var_90    C09  O08  C07  C06   171.43  30.0  1
 5Z1  Var_91    N11  C10  C09  O08    60.37  30.0  2
 5Z1  Var_92    C12  N11  C10  C09    73.99  30.0  3
 5Z1  Var_93    C25  N11  C10  C09  -109.81  30.0  3
 5Z1  Var_94    O14  C13  C12  N11  -153.34  30.0  3
 5Z1  Var_95    N15  C13  C12  N11    30.28  30.0  3
 5Z1  Var_96    O18  C17  C16  N15    53.50  30.0  3
 5Z1  Var_97    C19  O18  C17  C16    67.69  30.0  1
 5Z1  Var_98    O21  C20  C19  O18  -179.69  30.0  1
 5Z1  Var_99    H24  C12  N11  C10    -0.70  30.0  1
 5Z1  Var_100   H25  C12  N11  C10   116.01  30.0  1
 5Z1  Var_101   H27  C16  N15  C13   -45.15  30.0  3
 5Z1  Var_102   H28  C16  N15  C13    72.02  30.0  3
 5Z1  Var_103   H29  C19  O18  C17    56.65  30.0  3
 5Z1  Var_104   H30  C19  O18  C17   -63.35  30.0  3
 5Z1  Var_105   H26  N15  C16  C17    16.81  30.0  1
 5Z1  Var_106   H7   C22  O21  C20   -58.86  30.0  1
 5Z1  Var_107   H8   C22  O21  C20    59.83  30.0  1
 5Z1  Var_108   H5   C20  O21  C22    59.55  30.0  1
 5Z1  Var_109   H6   C20  O21  C22   -59.67  30.0  1
 5Z1  Var_110   H7   C22  C23  C24    20.19  30.0  1
 5Z1  Var_111   H8   C22  C23  C24   -95.90  30.0  1
 5Z1  Var_112   H14  C03  N02  C01    27.67  30.0  2
 5Z1  Var_113   H15  C03  N02  C01   142.65  30.0  2
 5Z1  Var_114   H16  C04  C03  N02   177.44  30.0  3
 5Z1  Var_115   H17  C04  C03  N02   -66.17  30.0  3
 5Z1  Var_116   H11  C01  N02  C03   -36.55  30.0  3
 5Z1  Var_117   H12  C01  N02  C03    83.98  30.0  3
 5Z1  Var_118   H13  C01  N02  C03  -154.23  30.0  3
 5Z1  Var_119   H18  C06  O05  C04   -51.92  30.0  3
 5Z1  Var_120   H19  C06  O05  C04  -167.74  30.0  3
 5Z1  Var_121   H14  C03  C04  O05   -64.88  30.0  2
 5Z1  Var_122   H15  C03  C04  O05  -179.73  30.0  2
 5Z1  Var_123   H20  C07  C06  O05   151.67  30.0  2
 5Z1  Var_124   H21  C07  C06  O05    35.57  30.0  2
 5Z1  Var_125   H16  C04  O05  C06    75.94  30.0  1
 5Z1  Var_126   H17  C04  O05  C06   -43.25  30.0  1
 5Z1  Var_127   H22  C09  O08  C07   -46.21  30.0  2
 5Z1  Var_128   H23  C09  O08  C07  -162.38  30.0  2
 5Z1  Var_129   H1   C10  C09  O08  -178.52  30.0  2
 5Z1  Var_130   H2   C10  C09  O08   -63.07  30.0  2
 5Z1  Var_131   H18  C06  C07  O08    40.31  30.0  3
 5Z1  Var_132   H19  C06  C07  O08   155.93  30.0  3
 5Z1  Var_133   H20  C07  O08  C09   -68.70  30.0  3
 5Z1  Var_134   H21  C07  O08  C09    49.72  30.0  3
 5Z1  Var_135   H22  C09  C10  N11  -175.77  30.0  3
 5Z1  Var_136   H23  C09  C10  N11   -59.25  30.0  3
 5Z1  Var_137   H1   C10  N11  C12   -46.89  30.0  2
 5Z1  Var_138   H2   C10  N11  C12  -162.44  30.0  2
 5Z1  Var_139   H24  C12  C13  O14    85.37  30.0  1
 5Z1  Var_140   H25  C12  C13  O14   -29.11  30.0  1
 5Z1  Var_141   H24  C12  C13  N15   -91.01  30.0  1
 5Z1  Var_142   H25  C12  C13  N15   154.52  30.0  1
 5Z1  Var_143   H3   C17  C16  N15   -65.30  30.0  3
 5Z1  Var_144   H4   C17  C16  N15   177.93  30.0  3
 5Z1  Var_145   H5   C20  C19  O18   -58.40  30.0  1
 5Z1  Var_146   H6   C20  C19  O18    59.33  30.0  1
 5Z1  Var_147   H27  C16  C17  O18   -68.60  30.0  1
 5Z1  Var_148   H28  C16  C17  O18   175.41  30.0  1
 5Z1  Var_149   H3   C17  O18  C19  -171.33  30.0  3
 5Z1  Var_150   H4   C17  O18  C19   -54.86  30.0  3
 5Z1  Var_151   H29  C19  C20  O21   -58.90  30.0  3
 5Z1  Var_152   H30  C19  C20  O21    58.86  30.0  3
 5Z1  Var_153   H1   C10  N11  C25   129.31  30.0  2
 5Z1  Var_154   H2   C10  N11  C25    13.75  30.0  2
 5Z1  Var_155   H24  C12  N11  C25  -177.28  30.0  1
 5Z1  Var_156   H25  C12  N11  C25   -60.56  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
 5Z1  chir_01  C58  C57  C59  C63  negativ

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
 5Z1  plan-1  C28  0.020
 5Z1  plan-1  C25  0.020
 5Z1  plan-1  C27  0.020
 5Z1  plan-1  C29  0.020
 5Z1  plan-1  C30  0.020
 5Z1  plan-1  C31  0.020
 5Z1  plan-1  C32  0.020
 5Z1  plan-1  C33  0.020
 5Z1  plan-1  H10  0.020
 5Z1  plan-1  H31  0.020
 5Z1  plan-1  H32  0.020
 5Z1  plan-1  H33  0.020
 5Z1  plan-2  C49  0.020
 5Z1  plan-2  C51  0.020
 5Z1  plan-2  O52  0.020
 5Z1  plan-2  N53  0.020
 5Z1  plan-2  C54  0.020
 5Z1  plan-2  C55  0.020
 5Z1  plan-3  C33  0.020
 5Z1  plan-3  C35  0.020
 5Z1  plan-3  C36  0.020
 5Z1  plan-3  C37  0.020
 5Z1  plan-3  C38  0.020
 5Z1  plan-3  C39  0.020
 5Z1  plan-3  C40  0.020
 5Z1  plan-3  H34  0.020
 5Z1  plan-3  H35  0.020
 5Z1  plan-3  H36  0.020
 5Z1  plan-3  H37  0.020
 5Z1  plan-3  H38  0.020
 5Z1  plan-4  C13  0.020
 5Z1  plan-4  C12  0.020
 5Z1  plan-4  O14  0.020
 5Z1  plan-4  N15  0.020
 5Z1  plan-4  C16  0.020
 5Z1  plan-4  H26  0.020
 5Z1  plan-5  N02  0.020
 5Z1  plan-5  C41  0.020
 5Z1  plan-5  C42  0.020
 5Z1  plan-5  C43  0.020
 5Z1  plan-5  C44  0.020
 5Z1  plan-5  N45  0.020
 5Z1  plan-5  C46  0.020
 5Z1  plan-5  C47  0.020
 5Z1  plan-5  N56  0.020
 5Z1  plan-5  C57  0.020
 5Z1  plan-5  C64  0.020
 5Z1  plan-5  C65  0.020
 5Z1  plan-5  H39  0.020
 5Z1  plan-5  H40  0.020
 5Z1  plan-5  H60  0.020
 5Z1  plan-6  C01  0.020
 5Z1  plan-6  N02  0.020
 5Z1  plan-6  C03  0.020
 5Z1  plan-6  C41  0.020
 5Z1  plan-7  C10  0.020
 5Z1  plan-7  N11  0.020
 5Z1  plan-7  C12  0.020
 5Z1  plan-7  C25  0.020
 5Z1  plan-7  O26  0.020
 5Z1  plan-7  C27  0.020
 5Z1  plan-8  C30  0.020
 5Z1  plan-8  C33  0.020
 5Z1  plan-8  O34  0.020
 5Z1  plan-8  C35  0.020

