# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 24 15:31:22 2020
#   Inital geometry file: a 252 line input string
#   Ligand name: "N-[(6aS,12S,15aS,17R,21R,23aS)-17,21-dimethyl-6,11,15,20,23-pentaoxooctadecahydro-2H,6H,11H,15H-pyrido[2,1-i]dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13]oxatetraazacyclohexadecin-12-yl]-3,5-difluoro-Nalpha-[(2E)-hept-2-enoyl]-L-phenylalaninamide"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC\C=C\C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@@H](C)NC(=O)[C@@H]4CCCCN4C(=O)[C@@H]5CCCN5C2=O
#
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
 EZA  EZA  "N-[(6aS,12S,15aS,17R,21R,23aS)-17,21-dimethyl-6,11,15,20,23-pentaoxooctadecahydro-2H,6H,11H,15H-pyrido[2,1-i]dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13]oxatetraazacyclohexadecin-12-yl]-3,5-difluoro-Nalpha-[(2E)-hept-2-enoyl]-L-phenylalaninamide"
  ligand  107  55  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EZA
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
 EZA  C8   C  CH1   0  -0.228   -2.2981  -0.8665  -0.2429
 EZA  C5   C  C1    0  -0.142   -6.4850   1.1336  -1.7930
 EZA  C6   C  C1    0  -0.403   -5.6032   0.1431  -1.6749
 EZA  N6   N  NT    0  -0.493    3.2460  -3.1011  -0.9009
 EZA  N1   N  NH1   0  -0.653   -3.5730  -0.7989  -0.8906
 EZA  C2   C  CH2   0  -0.421  -10.3389   1.0294  -2.0247
 EZA  N3   N  NT    0  -0.468    1.9136   2.2821  -0.2702
 EZA  C4   C  CH2   0  -0.490   -7.8309   0.9999  -2.4184
 EZA  C1   C  CH3   0  -0.663  -11.4620   1.0743  -0.9985
 EZA  C3   C  CH2   0  -0.411   -8.9570   1.0947  -1.3855
 EZA  C7   C  C     0   0.571   -4.2905   0.3392  -1.0170
 EZA  O1   O  O     0  -0.487   -3.8914   1.4268  -0.6268
 EZA  C9   C  CH2   0  -0.527   -2.4162  -1.4630   1.1758
 EZA  C10  C  CR6   0   0.169   -3.2671  -0.5913   2.0500
 EZA  C11  C  CR16  0  -0.475   -4.6233  -0.8539   2.2060
 EZA  C12  C  CR6   0   0.557   -5.3852   0.0084   2.9705
 EZA  F1   F  F     0  -0.311   -6.6938  -0.2426   3.1183
 EZA  C13  C  CR16  0  -0.572   -4.8589   1.1212   3.5958
 EZA  C14  C  CR6   0   0.558   -3.5064   1.3478   3.4198
 EZA  F2   F  F     0  -0.312   -2.9595   2.4178   4.0150
 EZA  C15  C  CR16  0  -0.472   -2.7011   0.5229   2.6642
 EZA  C16  C  C     0   0.567   -1.3183  -1.6766  -1.0900
 EZA  O2   O  O     0  -0.470   -1.6629  -2.3313  -2.0577
 EZA  N2   N  NH1   0  -0.664   -0.0498  -1.6085  -0.6465
 EZA  C17  C  CH1   0  -0.238    1.0631  -2.1103  -1.4030
 EZA  C18  C  CH2   0  -0.217    1.4626  -1.1180  -2.5076
 EZA  O3   O  O2    0  -0.450    1.6487   0.1763  -1.9452
 EZA  C19  C  C     0   0.607    0.6771   1.0798  -2.0580
 EZA  O4   O  O     0  -0.432   -0.3518   0.9100  -2.6564
 EZA  C20  C  CH1   0  -0.175    1.0543   2.4043  -1.4331
 EZA  C21  C  CH2   0  -0.478    1.8827   3.2600  -2.4082
 EZA  C22  C  CH1   0  -0.284    2.7963   4.0668  -1.4836
 EZA  C23  C  CH3   0  -0.662    2.0937   5.2781  -0.8829
 EZA  C24  C  CH2   0  -0.279    3.1558   3.0271  -0.4259
 EZA  C25  C  C     0   0.615    1.4759   1.6072   0.8009
 EZA  O5   O  O     0  -0.497    0.3605   1.0938   0.8085
 EZA  C26  C  CH1   0  -0.244    2.4320   1.4664   1.9843
 EZA  C27  C  CH3   0  -0.641    1.7338   0.9041   3.2113
 EZA  N4   N  NH1   0  -0.666    3.5308   0.6222   1.5637
 EZA  C28  C  C     0   0.560    4.8272   0.9314   1.7195
 EZA  O6   O  O     0  -0.489    5.2197   1.9920   2.1818
 EZA  C29  C  CH1   0  -0.243    5.8246  -0.1706   1.3370
 EZA  C30  C  CH2   0  -0.425    7.1383   0.3973   0.8036
 EZA  C31  C  CH2   0  -0.460    7.0025   0.9232  -0.6171
 EZA  C32  C  CH2   0  -0.429    6.4496  -0.1731  -1.5143
 EZA  C33  C  CH2   0  -0.340    5.1350  -0.7060  -0.9681
 EZA  N5   N  NT    0  -0.473    5.2617  -1.1494   0.4149
 EZA  C34  C  C     0   0.547    4.9369  -2.3783   0.8877
 EZA  O7   O  O     0  -0.481    5.1546  -2.7020   2.0454
 EZA  C35  C  CH1   0  -0.179    4.3670  -3.4558  -0.0358
 EZA  C36  C  CH2   0  -0.500    5.4226  -4.0534  -0.9971
 EZA  C37  C  CH2   0  -0.477    4.7619  -4.0790  -2.3813
 EZA  C38  C  CH2   0  -0.314    3.2744  -3.9370  -2.0996
 EZA  C39  C  C     0   0.604    2.2223  -2.3723  -0.4444
 EZA  O8   O  O     0  -0.492    2.2259  -1.8836   0.6810
 EZA  H1   H  HCH1  0   0.309   -1.9075   0.1504  -0.1627
 EZA  H2   H  H     0   0.254   -6.2303   2.1103  -1.3908
 EZA  H3   H  H     0   0.257   -5.8409  -0.8465  -2.0543
 EZA  H4   H  HNH1  0   0.396   -3.9646  -1.6608  -1.2359
 EZA  H5   H  HCH2  0   0.215  -10.4192   0.1137  -2.6187
 EZA  H6   H  HCH2  0   0.215  -10.4494   1.8587  -2.7301
 EZA  H7   H  HCH2  0   0.240   -7.9609   1.7983  -3.1560
 EZA  H8   H  HCH2  0   0.236   -7.9064   0.0516  -2.9565
 EZA  H9   H  HCH3  0   0.228  -12.4417   1.0339  -1.4757
 EZA  H10  H  HCH3  0   0.218  -11.3954   0.2330  -0.3068
 EZA  H11  H  HCH3  0   0.217  -11.4201   1.9913  -0.4079
 EZA  H12  H  HCH2  0   0.220   -8.8610   2.0262  -0.8177
 EZA  H13  H  HCH2  0   0.220   -8.8468   0.2814  -0.6615
 EZA  H14  H  HCH2  0   0.274   -2.8394  -2.4672   1.1044
 EZA  H15  H  HCH2  0   0.265   -1.4234  -1.5688   1.6162
 EZA  H16  H  HCR6  0   0.274   -5.0815  -1.7149   1.7368
 EZA  H17  H  HCR6  0   0.300   -5.4725   1.7802   4.1955
 EZA  H18  H  HCR6  0   0.278   -1.6492   0.7496   2.5366
 EZA  H19  H  HNH1  0   0.423    0.1632  -0.9575   0.0992
 EZA  H20  H  HCH1  0   0.315    0.7676  -3.0426  -1.8896
 EZA  H21  H  HCH2  0   0.270    2.4109  -1.3891  -2.9699
 EZA  H22  H  HCH2  0   0.282    0.6998  -1.1088  -3.2853
 EZA  H23  H  HCH1  0   0.298    0.1218   2.9095  -1.1691
 EZA  H24  H  HCH2  0   0.266    2.4843   2.6260  -3.0635
 EZA  H25  H  HCH2  0   0.274    1.2434   3.8789  -3.0356
 EZA  H26  H  HCH1  0   0.266    3.6932   4.3919  -2.0132
 EZA  H27  H  HCH3  0   0.238    2.7570   5.8157  -0.2045
 EZA  H28  H  HCH3  0   0.237    1.7833   5.9713  -1.6653
 EZA  H29  H  HCH3  0   0.230    1.2026   4.9951  -0.3187
 EZA  H30  H  HCH2  0   0.265    3.4774   3.4776   0.5119
 EZA  H31  H  HCH2  0   0.249    3.9593   2.3762  -0.7830
 EZA  H32  H  HCH1  0   0.288    2.8435   2.4462   2.2324
 EZA  H33  H  HCH3  0   0.234    1.3375  -0.0933   3.0259
 EZA  H34  H  HCH3  0   0.243    2.4438   0.8449   4.0352
 EZA  H35  H  HCH3  0   0.237    0.9096   1.5450   3.5232
 EZA  H36  H  HNH1  0   0.443    3.2738  -0.3026   1.2400
 EZA  H37  H  HCH1  0   0.317    6.0398  -0.6916   2.2717
 EZA  H38  H  HCH2  0   0.252    7.4969   1.1711   1.4811
 EZA  H39  H  HCH2  0   0.242    7.8790  -0.4065   0.8228
 EZA  H40  H  HCH2  0   0.224    6.3333   1.7907  -0.6378
 EZA  H41  H  HCH2  0   0.249    7.9702   1.2679  -0.9847
 EZA  H42  H  HCH2  0   0.249    6.2769   0.1937  -2.5278
 EZA  H43  H  HCH2  0   0.230    7.1736  -0.9911  -1.5878
 EZA  H44  H  HCH2  0   0.247    4.3671   0.0741  -1.0304
 EZA  H45  H  HCH2  0   0.269    4.7847  -1.5207  -1.5900
 EZA  H46  H  HCH1  0   0.302    4.0313  -4.2351   0.6519
 EZA  H47  H  HCH2  0   0.268    6.3457  -3.4729  -1.0067
 EZA  H48  H  HCH2  0   0.278    5.6813  -5.0558  -0.6623
 EZA  H49  H  HCH2  0   0.252    5.1084  -3.2450  -2.9931
 EZA  H50  H  HCH2  0   0.274    4.9806  -4.9937  -2.9288
 EZA  H51  H  HCH2  0   0.273    2.8161  -4.9063  -1.8833
 EZA  H52  H  HCH2  0   0.276    2.7358  -3.4887  -2.9302

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
 EZA  C1   C2   single    1.522  0.020  1.522
 EZA  C2   C3   single    1.524  0.020  1.524
 EZA  C3   C4   single    1.531  0.020  1.531
 EZA  C4   C5   single    1.490  0.020  1.490
 EZA  C5   C6   double    1.331  0.020  1.331
 EZA  C23  C22  single    1.524  0.020  1.524
 EZA  C6   C7   single    1.481  0.020  1.481
 EZA  C22  C24  single    1.526  0.020  1.526
 EZA  C22  C21  single    1.530  0.020  1.530
 EZA  F2   C14  single    1.341  0.020  1.341
 EZA  C24  N3   single    1.457  0.020  1.457
 EZA  C7   O1   double    1.222  0.020  1.222
 EZA  C7   N1   single    1.351  0.020  1.351
 EZA  C21  C20  single    1.539  0.020  1.539
 EZA  C14  C15  aromatic  1.378  0.020  1.378
 EZA  C14  C13  aromatic  1.383  0.020  1.383
 EZA  N1   C8   single    1.432  0.020  1.432
 EZA  C15  C10  aromatic  1.392  0.020  1.392
 EZA  N3   C20  single    1.451  0.020  1.451
 EZA  N3   C25  single    1.340  0.020  1.340
 EZA  O5   C25  double    1.228  0.020  1.228
 EZA  C13  C12  aromatic  1.381  0.020  1.381
 EZA  C20  C19  single    1.512  0.020  1.512
 EZA  C25  C26  single    1.528  0.020  1.528
 EZA  O3   C19  single    1.332  0.020  1.332
 EZA  O3   C18  single    1.423  0.020  1.423
 EZA  C8   C9   single    1.544  0.020  1.544
 EZA  C8   C16  single    1.528  0.020  1.528
 EZA  C10  C9   single    1.499  0.020  1.499
 EZA  C10  C11  aromatic  1.390  0.020  1.390
 EZA  C12  C11  aromatic  1.381  0.020  1.381
 EZA  C12  F1   single    1.341  0.020  1.341
 EZA  C19  O4   double    1.202  0.020  1.202
 EZA  C18  C17  single    1.538  0.020  1.538
 EZA  N2   C16  single    1.346  0.020  1.346
 EZA  N2   C17  single    1.436  0.020  1.436
 EZA  C16  O2   double    1.218  0.020  1.218
 EZA  C26  C27  single    1.520  0.020  1.520
 EZA  C26  N4   single    1.448  0.020  1.448
 EZA  C17  C39  single    1.527  0.020  1.527
 EZA  O8   C39  double    1.227  0.020  1.227
 EZA  N4   C28  single    1.342  0.020  1.342
 EZA  C39  N6   single    1.337  0.020  1.337
 EZA  O6   C28  double    1.222  0.020  1.222
 EZA  C28  C29  single    1.535  0.020  1.535
 EZA  N6   C35  single    1.460  0.020  1.460
 EZA  N6   C38  single    1.462  0.020  1.462
 EZA  C35  C34  single    1.529  0.020  1.529
 EZA  C35  C36  single    1.548  0.020  1.548
 EZA  C29  N5   single    1.458  0.020  1.458
 EZA  C29  C30  single    1.527  0.020  1.527
 EZA  C34  N5   single    1.356  0.020  1.356
 EZA  C34  O7   double    1.222  0.020  1.222
 EZA  C38  C37  single    1.521  0.020  1.521
 EZA  N5   C33  single    1.458  0.020  1.458
 EZA  C33  C32  single    1.520  0.020  1.520
 EZA  C37  C36  single    1.534  0.020  1.534
 EZA  C30  C31  single    1.521  0.020  1.521
 EZA  C32  C31  single    1.521  0.020  1.521
 EZA  C8   H1   single    0.970  0.020  1.090
 EZA  C5   H2   single    0.930  0.020  1.080
 EZA  C6   H3   single    0.930  0.020  1.080
 EZA  N1   H4   single    0.860  0.020  1.020
 EZA  C2   H5   single    0.970  0.020  1.090
 EZA  C2   H6   single    0.970  0.020  1.090
 EZA  C4   H7   single    0.970  0.020  1.090
 EZA  C4   H8   single    0.970  0.020  1.090
 EZA  C1   H9   single    0.970  0.020  1.090
 EZA  C1   H10  single    0.970  0.020  1.090
 EZA  C1   H11  single    0.970  0.020  1.090
 EZA  C3   H12  single    0.970  0.020  1.090
 EZA  C3   H13  single    0.970  0.020  1.090
 EZA  C9   H14  single    0.970  0.020  1.090
 EZA  C9   H15  single    0.970  0.020  1.090
 EZA  C11  H16  single    0.930  0.020  1.080
 EZA  C13  H17  single    0.930  0.020  1.080
 EZA  C15  H18  single    0.930  0.020  1.080
 EZA  N2   H19  single    0.860  0.020  1.020
 EZA  C17  H20  single    0.970  0.020  1.090
 EZA  C18  H21  single    0.970  0.020  1.090
 EZA  C18  H22  single    0.970  0.020  1.090
 EZA  C20  H23  single    0.970  0.020  1.090
 EZA  C21  H24  single    0.970  0.020  1.090
 EZA  C21  H25  single    0.970  0.020  1.090
 EZA  C22  H26  single    0.970  0.020  1.090
 EZA  C23  H27  single    0.970  0.020  1.090
 EZA  C23  H28  single    0.970  0.020  1.090
 EZA  C23  H29  single    0.970  0.020  1.090
 EZA  C24  H30  single    0.970  0.020  1.090
 EZA  C24  H31  single    0.970  0.020  1.090
 EZA  C26  H32  single    0.970  0.020  1.090
 EZA  C27  H33  single    0.970  0.020  1.090
 EZA  C27  H34  single    0.970  0.020  1.090
 EZA  C27  H35  single    0.970  0.020  1.090
 EZA  N4   H36  single    0.860  0.020  1.020
 EZA  C29  H37  single    0.970  0.020  1.090
 EZA  C30  H38  single    0.970  0.020  1.090
 EZA  C30  H39  single    0.970  0.020  1.090
 EZA  C31  H40  single    0.970  0.020  1.090
 EZA  C31  H41  single    0.970  0.020  1.090
 EZA  C32  H42  single    0.970  0.020  1.090
 EZA  C32  H43  single    0.970  0.020  1.090
 EZA  C33  H44  single    0.970  0.020  1.090
 EZA  C33  H45  single    0.970  0.020  1.090
 EZA  C35  H46  single    0.970  0.020  1.090
 EZA  C36  H47  single    0.970  0.020  1.090
 EZA  C36  H48  single    0.970  0.020  1.090
 EZA  C37  H49  single    0.970  0.020  1.090
 EZA  C37  H50  single    0.970  0.020  1.090
 EZA  C38  H51  single    0.970  0.020  1.090
 EZA  C38  H52  single    0.970  0.020  1.090

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
 EZA  H1   C8   C16  107.76  3.000
 EZA  H1   C8   C9   108.65  3.000
 EZA  C16  C8   C9   110.72  3.000
 EZA  H1   C8   N1   107.92  3.000
 EZA  C16  C8   N1   110.20  3.000
 EZA  C9   C8   N1   111.46  3.000
 EZA  H2   C5   C4   116.59  3.000
 EZA  H2   C5   C6   118.73  3.000
 EZA  C4   C5   C6   124.66  3.000
 EZA  H3   C6   C7   118.01  3.000
 EZA  H3   C6   C5   120.13  3.000
 EZA  C7   C6   C5   121.86  3.000
 EZA  C39  N6   C38  127.35  3.000
 EZA  C38  N6   C35  109.40  3.000
 EZA  C39  N6   C35  121.21  3.000
 EZA  H4   N1   C7   118.82  3.000
 EZA  H4   N1   C8   117.43  3.000
 EZA  C7   N1   C8   123.70  3.000
 EZA  H6   C2   H5   106.07  3.000
 EZA  H6   C2   C3   109.23  3.000
 EZA  H5   C2   C3   109.27  3.000
 EZA  H6   C2   C1   109.74  3.000
 EZA  H5   C2   C1   109.66  3.000
 EZA  C3   C2   C1   112.65  3.000
 EZA  C25  N3   C24  128.44  3.000
 EZA  C25  N3   C20  119.32  3.000
 EZA  C24  N3   C20  112.10  3.000
 EZA  H8   C4   H7   107.03  3.000
 EZA  H8   C4   C3   109.58  3.000
 EZA  H7   C4   C3   108.79  3.000
 EZA  H8   C4   C5   110.29  3.000
 EZA  H7   C4   C5   108.94  3.000
 EZA  C3   C4   C5   112.07  3.000
 EZA  H11  C1   H10  107.60  3.000
 EZA  H11  C1   H9   107.60  3.000
 EZA  H10  C1   H9   107.68  3.000
 EZA  H11  C1   C2   111.18  3.000
 EZA  H10  C1   C2   111.08  3.000
 EZA  H9   C1   C2   111.52  3.000
 EZA  H13  C3   H12  106.28  3.000
 EZA  H13  C3   C4   109.04  3.000
 EZA  H12  C3   C4   109.75  3.000
 EZA  H13  C3   C2   109.69  3.000
 EZA  H12  C3   C2   109.48  3.000
 EZA  C4   C3   C2   112.42  3.000
 EZA  O1   C7   N1   123.10  3.000
 EZA  N1   C7   C6   113.61  3.000
 EZA  O1   C7   C6   123.29  3.000
 EZA  H15  C9   H14  106.84  3.000
 EZA  H15  C9   C10  109.71  3.000
 EZA  H14  C9   C10  110.66  3.000
 EZA  H15  C9   C8   109.80  3.000
 EZA  H14  C9   C8   108.96  3.000
 EZA  C10  C9   C8   110.77  3.000
 EZA  C15  C10  C11  119.88  3.000
 EZA  C11  C10  C9   120.61  3.000
 EZA  C15  C10  C9   119.45  3.000
 EZA  H16  C11  C12  120.20  3.000
 EZA  H16  C11  C10  120.97  3.000
 EZA  C12  C11  C10  118.83  3.000
 EZA  C13  C12  F1   118.23  3.000
 EZA  F1   C12  C11  118.85  3.000
 EZA  C13  C12  C11  122.92  3.000
 EZA  H17  C13  C14  121.70  3.000
 EZA  H17  C13  C12  121.72  3.000
 EZA  C14  C13  C12  116.58  3.000
 EZA  C15  C14  F2   118.86  3.000
 EZA  C15  C14  C13  122.90  3.000
 EZA  F2   C14  C13  118.24  3.000
 EZA  H18  C15  C14  120.43  3.000
 EZA  H18  C15  C10  120.66  3.000
 EZA  C14  C15  C10  118.90  3.000
 EZA  N2   C16  O2   123.76  3.000
 EZA  O2   C16  C8   122.96  3.000
 EZA  N2   C16  C8   113.27  3.000
 EZA  H19  N2   C17  116.72  3.000
 EZA  H19  N2   C16  118.27  3.000
 EZA  C17  N2   C16  122.63  3.000
 EZA  H20  C17  C39  109.79  3.000
 EZA  H20  C17  C18  107.52  3.000
 EZA  C39  C17  C18  111.38  3.000
 EZA  H20  C17  N2   108.86  3.000
 EZA  C39  C17  N2   108.52  3.000
 EZA  C18  C17  N2   110.75  3.000
 EZA  H22  C18  H21  107.98  3.000
 EZA  H22  C18  O3   111.47  3.000
 EZA  H21  C18  O3   106.27  3.000
 EZA  H22  C18  C17  109.66  3.000
 EZA  H21  C18  C17  111.75  3.000
 EZA  O3   C18  C17  109.69  3.000
 EZA  C19  O3   C18  119.21  3.000
 EZA  C20  C19  O4   122.87  3.000
 EZA  O4   C19  O3   124.81  3.000
 EZA  C20  C19  O3   112.17  3.000
 EZA  H23  C20  C21  110.81  3.000
 EZA  H23  C20  C19  106.97  3.000
 EZA  C21  C20  C19  111.06  3.000
 EZA  H23  C20  N3   110.53  3.000
 EZA  C19  C20  N3   113.89  3.000
 EZA  C21  C20  N3   103.64  3.000
 EZA  H25  C21  H24  107.91  3.000
 EZA  H25  C21  C22  113.53  3.000
 EZA  H24  C21  C22  109.86  3.000
 EZA  H25  C21  C20  111.41  3.000
 EZA  H24  C21  C20  110.72  3.000
 EZA  C22  C21  C20  103.40  3.000
 EZA  H26  C22  C24  110.23  3.000
 EZA  H26  C22  C23  109.48  3.000
 EZA  C24  C22  C23  112.15  3.000
 EZA  H26  C22  C21  110.78  3.000
 EZA  C24  C22  C21  101.55  3.000
 EZA  C23  C22  C21  112.47  3.000
 EZA  H29  C23  H28  107.65  3.000
 EZA  H29  C23  H27  107.62  3.000
 EZA  H28  C23  H27  107.82  3.000
 EZA  H29  C23  C22  111.96  3.000
 EZA  H28  C23  C22  110.71  3.000
 EZA  H27  C23  C22  110.90  3.000
 EZA  H31  C24  H30  108.08  3.000
 EZA  H31  C24  C22  110.62  3.000
 EZA  H30  C24  C22  112.62  3.000
 EZA  H31  C24  N3   110.91  3.000
 EZA  H30  C24  N3   111.80  3.000
 EZA  C22  C24  N3   102.80  3.000
 EZA  C26  C25  O5   121.68  3.000
 EZA  C26  C25  N3   117.47  3.000
 EZA  O5   C25  N3   120.82  3.000
 EZA  H32  C26  N4   107.66  3.000
 EZA  H32  C26  C27  108.78  3.000
 EZA  N4   C26  C27  111.56  3.000
 EZA  H32  C26  C25  109.23  3.000
 EZA  N4   C26  C25  107.67  3.000
 EZA  C27  C26  C25  111.84  3.000
 EZA  H35  C27  H34  107.97  3.000
 EZA  H35  C27  H33  108.19  3.000
 EZA  H34  C27  H33  108.43  3.000
 EZA  H35  C27  C26  111.16  3.000
 EZA  H34  C27  C26  109.35  3.000
 EZA  H33  C27  C26  111.63  3.000
 EZA  H36  N4   C28  119.51  3.000
 EZA  H36  N4   C26  115.63  3.000
 EZA  C28  N4   C26  124.40  3.000
 EZA  C29  C28  O6   120.58  3.000
 EZA  C29  C28  N4   115.69  3.000
 EZA  O6   C28  N4   123.67  3.000
 EZA  H37  C29  N5   107.30  3.000
 EZA  H37  C29  C30  107.88  3.000
 EZA  N5   C29  C30  111.16  3.000
 EZA  H37  C29  C28  104.92  3.000
 EZA  C30  C29  C28  112.27  3.000
 EZA  N5   C29  C28  112.88  3.000
 EZA  H39  C30  H38  106.76  3.000
 EZA  H39  C30  C31  109.34  3.000
 EZA  H38  C30  C31  111.40  3.000
 EZA  H39  C30  C29  107.65  3.000
 EZA  H38  C30  C29  109.27  3.000
 EZA  C31  C30  C29  112.21  3.000
 EZA  H41  C31  H40  106.57  3.000
 EZA  H41  C31  C32  110.58  3.000
 EZA  H40  C31  C32  109.73  3.000
 EZA  H41  C31  C30  110.16  3.000
 EZA  H40  C31  C30  110.24  3.000
 EZA  C32  C31  C30  109.53  3.000
 EZA  H43  C32  H42  107.06  3.000
 EZA  H43  C32  C33  109.51  3.000
 EZA  H42  C32  C33  108.33  3.000
 EZA  H43  C32  C31  109.75  3.000
 EZA  H42  C32  C31  111.29  3.000
 EZA  C33  C32  C31  110.80  3.000
 EZA  H45  C33  H44  106.02  3.000
 EZA  H45  C33  N5   110.12  3.000
 EZA  H44  C33  N5   109.34  3.000
 EZA  H45  C33  C32  109.70  3.000
 EZA  H44  C33  C32  109.63  3.000
 EZA  N5   C33  C32  111.86  3.000
 EZA  C34  N5   C33  125.84  3.000
 EZA  C33  N5   C29  115.43  3.000
 EZA  C34  N5   C29  118.71  3.000
 EZA  C35  C34  O7   116.87  3.000
 EZA  O7   C34  N5   121.86  3.000
 EZA  C35  C34  N5   121.14  3.000
 EZA  H46  C35  C36  108.98  3.000
 EZA  H46  C35  C34  103.71  3.000
 EZA  C36  C35  C34  113.14  3.000
 EZA  H46  C35  N6   108.09  3.000
 EZA  C36  C35  N6   104.45  3.000
 EZA  C34  C35  N6   118.22  3.000
 EZA  H48  C36  H47  106.97  3.000
 EZA  H48  C36  C37  111.39  3.000
 EZA  H47  C36  C37  111.44  3.000
 EZA  H48  C36  C35  109.07  3.000
 EZA  H47  C36  C35  112.16  3.000
 EZA  C37  C36  C35  105.85  3.000
 EZA  H50  C37  H49  107.26  3.000
 EZA  H50  C37  C38  111.61  3.000
 EZA  H49  C37  C38  110.07  3.000
 EZA  H50  C37  C36  112.42  3.000
 EZA  H49  C37  C36  110.88  3.000
 EZA  C38  C37  C36  104.63  3.000
 EZA  H52  C38  H51  108.00  3.000
 EZA  H52  C38  C37  112.44  3.000
 EZA  H51  C38  C37  111.33  3.000
 EZA  H52  C38  N6   112.42  3.000
 EZA  H51  C38  N6   109.67  3.000
 EZA  C37  C38  N6   102.97  3.000
 EZA  O8   C39  C17  120.64  3.000
 EZA  O8   C39  N6   121.88  3.000
 EZA  C17  C39  N6   117.42  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
 EZA  CONST_01  C13  C14  C15  C10     0.00   0.0  0
 EZA  CONST_02  C13  C12  C11  C10     0.00   0.0  0
 EZA  CONST_03  C14  C15  C10  C11     0.00   0.0  0
 EZA  CONST_04  C14  C13  C12  C11     0.00   0.0  0
 EZA  CONST_05  C15  C14  C13  C12     0.00   0.0  0
 EZA  CONST_06  C15  C10  C11  C12     0.00   0.0  0
 EZA  CONST_07  C35  N6   C39  C17   180.00   0.0  0
 EZA  CONST_09  C26  C25  N3   C20   180.00   0.0  0
 EZA  CONST_10  C26  C25  N3   C24     0.00   0.0  0
 EZA  CONST_11  C29  C28  N4   C26   180.00   0.0  0
 EZA  CONST_12  C35  C34  N5   C29   180.00   0.0  0
 EZA  CONST_13  C35  C34  N5   C33     0.00   0.0  0
 EZA  CONST_14  C14  C15  C10  C9    180.00   0.0  0
 EZA  CONST_15  C12  C11  C10  C9    180.00   0.0  0
 EZA  CONST_16  F2   C14  C15  C10   180.00   0.0  0
 EZA  CONST_17  F1   C12  C11  C10   180.00   0.0  0
 EZA  CONST_18  F2   C14  C13  C12   180.00   0.0  0
 EZA  CONST_19  C14  C13  C12  F1    180.00   0.0  0
 EZA  CONST_20  O5   C25  N3   C20     0.00   0.0  0
 EZA  CONST_21  O5   C25  N3   C24   180.00   0.0  0
 EZA  CONST_22  O6   C28  N4   C26     0.00   0.0  0
 EZA  CONST_23  O7   C34  N5   C29     0.00   0.0  0
 EZA  CONST_24  O7   C34  N5   C33   180.00   0.0  0
 EZA  CONST_25  O8   C39  N6   C35     0.00   0.0  0
 EZA  CONST_26  O8   C39  N6   C38   180.00   0.0  0
 EZA  CONST_27  H18  C15  C10  C11   180.00   0.0  0
 EZA  CONST_28  H17  C13  C12  C11   180.00   0.0  0
 EZA  CONST_29  H16  C11  C12  C13   180.00   0.0  0
 EZA  CONST_30  H36  N4   C28  C29     0.00   0.0  0
 EZA  CONST_31  C17  N2   C16  C8    180.00   0.0  0
 EZA  CONST_32  C17  N2   C16  O2      0.00   0.0  0
 EZA  CONST_33  C6   C7   N1   C8    180.00   0.0  0
 EZA  CONST_34  O1   C7   N1   C8      0.00   0.0  0
 EZA  CONST_35  H19  N2   C16  C8      0.00   0.0  0
 EZA  CONST_36  H4   N1   C7   C6      0.00   0.0  0
 EZA  Var_01    C36  C37  C38  N6     32.20  30.0  1
 EZA  Var_02    C20  C19  O3   C18  -178.72  30.0  1
 EZA  Var_03    C22  C24  N3   C20    22.34  30.0  3
 EZA  Var_04    C32  C33  N5   C29    53.21  30.0  3
 EZA  Var_05    C32  C31  C30  C29   -54.95  30.0  1
 EZA  Var_06    C33  C32  C31  C30    55.55  30.0  1
 EZA  Var_07    N5   C33  C32  C31   -54.46  30.0  1
 EZA  Var_08    C37  C38  N6   C35   -36.52  30.0  3
 EZA  Var_09    C38  C37  C36  C35   -17.58  30.0  1
 EZA  Var_10    H21  C18  O3   C19   138.91  30.0  1
 EZA  Var_11    C15  C10  C9   C8    -82.28  30.0  2
 EZA  Var_12    C7   C6   C5   C4   -178.78   0.0  2
 EZA  Var_13    C2   C3   C4   C5    177.12  30.0  1
 EZA  Var_14    O1   C7   C6   C5     -5.26  30.0  2
 EZA  Var_15    C3   C4   C5   C6    109.92  30.0  2
 EZA  Var_16    C1   C2   C3   C4    178.00  30.0  2
 EZA  Var_17    H9   C1   C2   C3    179.58  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
 EZA  chir_01  C8   N1   C9   C16  negativ
 EZA  chir_02  C17  N2   C18  C39  negativ
 EZA  chir_03  C20  N3   C19  C21  positiv
 EZA  chir_04  C22  C23  C24  C21  negativ
 EZA  chir_05  C26  N4   C25  C27  negativ
 EZA  chir_06  C29  N5   C28  C30  positiv
 EZA  chir_07  C35  N6   C34  C36  positiv

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
 EZA  plan-1  N3   0.020
 EZA  plan-1  C20  0.020
 EZA  plan-1  C24  0.020
 EZA  plan-1  C25  0.020
 EZA  plan-1  O5   0.020
 EZA  plan-1  C26  0.020
 EZA  plan-2  C5   0.020
 EZA  plan-2  C6   0.020
 EZA  plan-2  C4   0.020
 EZA  plan-2  C7   0.020
 EZA  plan-2  H2   0.020
 EZA  plan-2  H3   0.020
 EZA  plan-3  O3   0.020
 EZA  plan-3  C19  0.020
 EZA  plan-3  O4   0.020
 EZA  plan-3  C20  0.020
 EZA  plan-4  C8   0.020
 EZA  plan-4  C6   0.020
 EZA  plan-4  N1   0.020
 EZA  plan-4  C7   0.020
 EZA  plan-4  O1   0.020
 EZA  plan-4  H4   0.020
 EZA  plan-5  C8   0.020
 EZA  plan-5  C16  0.020
 EZA  plan-5  O2   0.020
 EZA  plan-5  N2   0.020
 EZA  plan-5  C17  0.020
 EZA  plan-5  H19  0.020
 EZA  plan-6  C9   0.020
 EZA  plan-6  C10  0.020
 EZA  plan-6  C11  0.020
 EZA  plan-6  C12  0.020
 EZA  plan-6  F1   0.020
 EZA  plan-6  C13  0.020
 EZA  plan-6  C14  0.020
 EZA  plan-6  F2   0.020
 EZA  plan-6  C15  0.020
 EZA  plan-6  H16  0.020
 EZA  plan-6  H17  0.020
 EZA  plan-6  H18  0.020
 EZA  plan-7  C26  0.020
 EZA  plan-7  N4   0.020
 EZA  plan-7  C28  0.020
 EZA  plan-7  O6   0.020
 EZA  plan-7  C29  0.020
 EZA  plan-7  H36  0.020
 EZA  plan-8  C29  0.020
 EZA  plan-8  C33  0.020
 EZA  plan-8  N5   0.020
 EZA  plan-8  C34  0.020
 EZA  plan-8  O7   0.020
 EZA  plan-8  C35  0.020
 EZA  plan-9  N6   0.020
 EZA  plan-9  C17  0.020
 EZA  plan-9  C35  0.020
 EZA  plan-9  C38  0.020
 EZA  plan-9  C39  0.020
 EZA  plan-9  O8   0.020

