# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jul 10 04:42:39 2020
#   Inital geometry file: a 228 line input string
#   Ligand name: N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2R,5R)-5-{[(1,3-oxazol-5-ylmethoxy)carbonyl]amino}-1,6-diphenylhexan-2-yl]-L-valinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc3ocnc3)Cc4ccccc4
#
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
 Z8Z  Z8Z  N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2R,5R)-5-{[(1,3-oxazol-5-ylmethoxy)carbonyl]amino}-1,6-diphenylhexan-2-yl]-L-valinamide  ligand  97  49  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Z8Z
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
 Z8Z  O30  O  O     0  -0.510    6.5028  -1.1034   0.1946
 Z8Z  C29  C  C     0   0.773    5.7523  -0.1622   0.0495
 Z8Z  O31  O  O2    0  -0.487    5.9917   0.8493  -0.8015
 Z8Z  C32  C  CH2   0  -0.255    7.1856   0.7581  -1.5764
 Z8Z  C33  C  CR5   0   0.281    7.2093   1.9116  -2.4972
 Z8Z  O37  O  O     0  -0.393    6.3013   1.9718  -3.5063
 Z8Z  C36  C  CR15  0   0.169    6.5805   3.0996  -4.1633
 Z8Z  N35  N  N     0  -0.415    7.5733   3.7576  -3.6801
 Z8Z  C34  C  CR15  0  -0.219    7.9905   3.0063  -2.6022
 Z8Z  N28  N  NH1   0  -0.654    4.5777   0.0196   0.6772
 Z8Z  C20  C  CH1   0  -0.088    4.1317  -0.7955   1.7877
 Z8Z  C21  C  CH2   0  -0.511    4.3088  -0.0438   3.1162
 Z8Z  C22  C  CR6   0   0.146    5.7320   0.3719   3.3505
 Z8Z  C27  C  CR16  0  -0.311    6.1893   1.6240   2.9475
 Z8Z  C26  C  CR16  0  -0.238    7.5195   1.9859   3.1163
 Z8Z  C25  C  CR16  0  -0.273    8.4146   1.0985   3.6980
 Z8Z  C24  C  CR16  0  -0.242    7.9694  -0.1523   4.1079
 Z8Z  C23  C  CR16  0  -0.300    6.6405  -0.5102   3.9317
 Z8Z  C19  C  CH2   0  -0.431    2.6826  -1.2303   1.5918
 Z8Z  C18  C  CH2   0  -0.425    2.4707  -2.0921   0.3566
 Z8Z  C17  C  CH1   0  -0.087    1.0236  -2.5368   0.1775
 Z8Z  C38  C  CH2   0  -0.512    0.8850  -3.5442  -0.9793
 Z8Z  C39  C  CR6   0   0.141   -0.5472  -3.9161  -1.2344
 Z8Z  C44  C  CR16  0  -0.315   -1.3184  -3.1967  -2.1449
 Z8Z  C43  C  CR16  0  -0.229   -2.6669  -3.4777  -2.3170
 Z8Z  C42  C  CR16  0  -0.273   -3.2627  -4.4981  -1.5889
 Z8Z  C41  C  CR16  0  -0.245   -2.5012  -5.2324  -0.6882
 Z8Z  C40  C  CR16  0  -0.295   -1.1568  -4.9383  -0.5114
 Z8Z  N16  N  NH1   0  -0.629    0.1577  -1.3969  -0.0470
 Z8Z  C14  C  C     0   0.575   -1.0631  -1.2694   0.4984
 Z8Z  O15  O  O     0  -0.487   -1.4835  -1.9841   1.3965
 Z8Z  C13  C  CH1   0  -0.167   -1.9188  -0.1461  -0.0796
 Z8Z  C45  C  CH1   0  -0.226   -1.8065   1.1714   0.7173
 Z8Z  C47  C  CH3   0  -0.660   -2.2750   1.0448   2.1610
 Z8Z  C46  C  CH3   0  -0.680   -0.4037   1.7634   0.6372
 Z8Z  N12  N  NH1   0  -0.696   -3.2718  -0.6404  -0.1394
 Z8Z  C10  C  C     0   0.772   -4.1048  -0.3193  -1.1595
 Z8Z  O11  O  O     0  -0.550   -3.8088   0.5306  -1.9963
 Z8Z  N08  N  NT    0  -0.483   -5.2890  -1.0018  -1.2102
 Z8Z  C09  C  CH3   0  -0.561   -5.6781  -1.9428  -0.1811
 Z8Z  C07  C  CH2   0  -0.402   -6.3252  -0.4722  -2.0781
 Z8Z  C06  C  CR5   0   0.335   -7.0415   0.6895  -1.4609
 Z8Z  N05  N  N     0  -0.387   -7.8677   0.4747  -0.3893
 Z8Z  C48  C  CR15  0  -0.540   -6.9233   1.9878  -1.8390
 Z8Z  S49  S  S2    0   0.195   -7.8856   2.9811  -0.8247
 Z8Z  C04  C  CR5   0   0.093   -8.3813   1.5735   0.0585
 Z8Z  C02  C  CH1   0  -0.330   -9.2674   1.6635   1.2630
 Z8Z  C03  C  CH3   0  -0.642   -8.4202   1.8832   2.5191
 Z8Z  C01  C  CH3   0  -0.666  -10.3393   2.7393   1.1269
 Z8Z  H1   H  HCH2  0   0.262    8.0729   0.8025  -0.9418
 Z8Z  H2   H  HCH2  0   0.263    7.2147  -0.1829  -2.1310
 Z8Z  H3   H  HCR5  0   0.298    5.9638   3.3498  -5.0132
 Z8Z  H4   H  HCR5  0   0.280    8.8201   3.2988  -1.9784
 Z8Z  H5   H  HNH1  0   0.391    4.0751   0.8752   0.4945
 Z8Z  H6   H  HCH1  0   0.259    4.7665  -1.6829   1.8038
 Z8Z  H7   H  HCH2  0   0.245    3.6521   0.8315   3.1178
 Z8Z  H8   H  HCH2  0   0.253    3.9664  -0.6946   3.9242
 Z8Z  H9   H  HCR6  0   0.243    5.4975   2.3284   2.5000
 Z8Z  H10  H  HCR6  0   0.250    7.8546   2.9636   2.7942
 Z8Z  H11  H  HCR6  0   0.251    9.4510   1.3793   3.8348
 Z8Z  H12  H  HCR6  0   0.251    8.6588  -0.8501   4.5665
 Z8Z  H13  H  HCR6  0   0.243    6.3034  -1.4899   4.2517
 Z8Z  H14  H  HCH2  0   0.237    2.3740  -1.7870   2.4810
 Z8Z  H15  H  HCH2  0   0.234    2.0396  -0.3442   1.5532
 Z8Z  H16  H  HCH2  0   0.230    2.8005  -1.5596  -0.5411
 Z8Z  H17  H  HCH2  0   0.237    3.0959  -2.9873   0.4246
 Z8Z  H18  H  HCH1  0   0.257    0.6814  -3.0156   1.0959
 Z8Z  H19  H  HCH2  0   0.244    1.3281  -3.1131  -1.8819
 Z8Z  H20  H  HCH2  0   0.254    1.4732  -4.4304  -0.7294
 Z8Z  H21  H  HCR6  0   0.243   -0.8619  -2.4031  -2.7259
 Z8Z  H22  H  HCR6  0   0.248   -3.2535  -2.8996  -3.0195
 Z8Z  H23  H  HCR6  0   0.252   -4.3126  -4.7235  -1.7260
 Z8Z  H24  H  HCR6  0   0.250   -2.9569  -6.0347  -0.1216
 Z8Z  H25  H  HCR6  0   0.241   -0.5712  -5.5087   0.2008
 Z8Z  H26  H  HNH1  0   0.390    0.3750  -0.8138  -0.8408
 Z8Z  H27  H  HCH1  0   0.261   -1.5874   0.0636  -1.1001
 Z8Z  H28  H  HCH1  0   0.239   -2.4831   1.8603   0.2019
 Z8Z  H29  H  HCH3  0   0.220   -1.6079   0.4185   2.7551
 Z8Z  H30  H  HCH3  0   0.229   -2.3053   2.0291   2.6306
 Z8Z  H31  H  HCH3  0   0.227   -3.2794   0.6246   2.2232
 Z8Z  H32  H  HCH3  0   0.228   -0.0565   1.8412  -0.3956
 Z8Z  H33  H  HCH3  0   0.239   -0.3922   2.7675   1.0619
 Z8Z  H34  H  HCH3  0   0.227    0.3254   1.1685   1.1904
 Z8Z  H35  H  HNH1  0   0.400   -3.5077  -1.3598   0.5240
 Z8Z  H36  H  HCH3  0   0.238   -5.8526  -1.4737   0.7909
 Z8Z  H37  H  HCH3  0   0.263   -6.6040  -2.4266  -0.4799
 Z8Z  H38  H  HCH3  0   0.245   -4.9320  -2.7308  -0.0659
 Z8Z  H39  H  HCH2  0   0.268   -5.8951  -0.1832  -3.0342
 Z8Z  H40  H  HCH2  0   0.267   -7.0355  -1.2765  -2.2750
 Z8Z  H41  H  HCR5  0   0.298   -6.3362   2.3983  -2.6448
 Z8Z  H42  H  HCH1  0   0.262   -9.7560   0.6890   1.3449
 Z8Z  H43  H  HCH3  0   0.238   -7.6628   1.1069   2.6285
 Z8Z  H44  H  HCH3  0   0.224   -7.9132   2.8493   2.4850
 Z8Z  H45  H  HCH3  0   0.239   -9.0513   1.8685   3.4086
 Z8Z  H46  H  HCH3  0   0.243  -10.9493   2.5959   0.2351
 Z8Z  H47  H  HCH3  0   0.247  -10.9998   2.7156   1.9933
 Z8Z  H48  H  HCH3  0   0.224   -9.9024   3.7396   1.0832

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
 Z8Z  C07  C06  single    1.498  0.020  1.498
 Z8Z  C07  N08  single    1.452  0.020  1.452
 Z8Z  C03  C02  single    1.531  0.020  1.531
 Z8Z  C06  C48  aromatic  1.357  0.020  1.357
 Z8Z  C06  N05  aromatic  1.370  0.020  1.370
 Z8Z  C48  S49  aromatic  1.715  0.020  1.715
 Z8Z  N05  C04  aromatic  1.293  0.020  1.293
 Z8Z  C04  S49  aromatic  1.734  0.020  1.734
 Z8Z  C04  C02  single    1.498  0.020  1.498
 Z8Z  N08  C09  single    1.448  0.020  1.448
 Z8Z  N08  C10  single    1.368  0.020  1.368
 Z8Z  C02  C01  single    1.525  0.020  1.525
 Z8Z  O11  C10  double    1.229  0.020  1.229
 Z8Z  C10  N12  single    1.356  0.020  1.356
 Z8Z  N12  C13  single    1.442  0.020  1.442
 Z8Z  C41  C42  aromatic  1.389  0.020  1.389
 Z8Z  C41  C40  aromatic  1.388  0.020  1.388
 Z8Z  C42  C43  aromatic  1.388  0.020  1.388
 Z8Z  C40  C39  aromatic  1.393  0.020  1.393
 Z8Z  C13  C45  single    1.544  0.020  1.544
 Z8Z  C13  C14  single    1.526  0.020  1.526
 Z8Z  C47  C45  single    1.523  0.020  1.523
 Z8Z  C36  O37  aromatic  1.335  0.020  1.335
 Z8Z  C36  N35  aromatic  1.285  0.020  1.285
 Z8Z  C46  C45  single    1.525  0.020  1.525
 Z8Z  C43  C44  aromatic  1.388  0.020  1.388
 Z8Z  C14  N16  single    1.343  0.020  1.343
 Z8Z  C14  O15  double    1.222  0.020  1.222
 Z8Z  O37  C33  aromatic  1.359  0.020  1.359
 Z8Z  N35  C34  aromatic  1.379  0.020  1.379
 Z8Z  C39  C44  aromatic  1.393  0.020  1.393
 Z8Z  C39  C38  single    1.502  0.020  1.502
 Z8Z  N16  C17  single    1.449  0.020  1.449
 Z8Z  C38  C17  single    1.540  0.020  1.540
 Z8Z  C33  C34  aromatic  1.349  0.020  1.349
 Z8Z  C33  C32  single    1.476  0.020  1.476
 Z8Z  C17  C18  single    1.524  0.020  1.524
 Z8Z  O31  C32  single    1.426  0.020  1.426
 Z8Z  O31  C29  single    1.343  0.020  1.343
 Z8Z  C18  C19  single    1.521  0.020  1.521
 Z8Z  N28  C29  single    1.344  0.020  1.344
 Z8Z  N28  C20  single    1.448  0.020  1.448
 Z8Z  C29  O30  double    1.213  0.020  1.213
 Z8Z  C20  C19  single    1.526  0.020  1.526
 Z8Z  C20  C21  single    1.537  0.020  1.537
 Z8Z  C23  C24  aromatic  1.388  0.020  1.388
 Z8Z  C23  C22  aromatic  1.393  0.020  1.393
 Z8Z  C24  C25  aromatic  1.389  0.020  1.389
 Z8Z  C21  C22  single    1.501  0.020  1.501
 Z8Z  C22  C27  aromatic  1.393  0.020  1.393
 Z8Z  C25  C26  aromatic  1.388  0.020  1.388
 Z8Z  C27  C26  aromatic  1.389  0.020  1.389
 Z8Z  C32  H1   single    0.970  0.020  1.090
 Z8Z  C32  H2   single    0.970  0.020  1.090
 Z8Z  C36  H3   single    0.930  0.020  1.080
 Z8Z  C34  H4   single    0.930  0.020  1.080
 Z8Z  N28  H5   single    0.860  0.020  1.020
 Z8Z  C20  H6   single    0.970  0.020  1.090
 Z8Z  C21  H7   single    0.970  0.020  1.090
 Z8Z  C21  H8   single    0.970  0.020  1.090
 Z8Z  C27  H9   single    0.930  0.020  1.080
 Z8Z  C26  H10  single    0.930  0.020  1.080
 Z8Z  C25  H11  single    0.930  0.020  1.080
 Z8Z  C24  H12  single    0.930  0.020  1.080
 Z8Z  C23  H13  single    0.930  0.020  1.080
 Z8Z  C19  H14  single    0.970  0.020  1.090
 Z8Z  C19  H15  single    0.970  0.020  1.090
 Z8Z  C18  H16  single    0.970  0.020  1.090
 Z8Z  C18  H17  single    0.970  0.020  1.090
 Z8Z  C17  H18  single    0.970  0.020  1.090
 Z8Z  C38  H19  single    0.970  0.020  1.090
 Z8Z  C38  H20  single    0.970  0.020  1.090
 Z8Z  C44  H21  single    0.930  0.020  1.080
 Z8Z  C43  H22  single    0.930  0.020  1.080
 Z8Z  C42  H23  single    0.930  0.020  1.080
 Z8Z  C41  H24  single    0.930  0.020  1.080
 Z8Z  C40  H25  single    0.930  0.020  1.080
 Z8Z  N16  H26  single    0.860  0.020  1.020
 Z8Z  C13  H27  single    0.970  0.020  1.090
 Z8Z  C45  H28  single    0.970  0.020  1.090
 Z8Z  C47  H29  single    0.970  0.020  1.090
 Z8Z  C47  H30  single    0.970  0.020  1.090
 Z8Z  C47  H31  single    0.970  0.020  1.090
 Z8Z  C46  H32  single    0.970  0.020  1.090
 Z8Z  C46  H33  single    0.970  0.020  1.090
 Z8Z  C46  H34  single    0.970  0.020  1.090
 Z8Z  N12  H35  single    0.860  0.020  1.020
 Z8Z  C09  H36  single    0.970  0.020  1.090
 Z8Z  C09  H37  single    0.970  0.020  1.090
 Z8Z  C09  H38  single    0.970  0.020  1.090
 Z8Z  C07  H39  single    0.970  0.020  1.090
 Z8Z  C07  H40  single    0.970  0.020  1.090
 Z8Z  C48  H41  single    0.930  0.020  1.080
 Z8Z  C02  H42  single    0.970  0.020  1.090
 Z8Z  C03  H43  single    0.970  0.020  1.090
 Z8Z  C03  H44  single    0.970  0.020  1.090
 Z8Z  C03  H45  single    0.970  0.020  1.090
 Z8Z  C01  H46  single    0.970  0.020  1.090
 Z8Z  C01  H47  single    0.970  0.020  1.090
 Z8Z  C01  H48  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
 Z8Z  N28  C29  O31  110.46  3.000
 Z8Z  N28  C29  O30  126.16  3.000
 Z8Z  O31  C29  O30  123.37  3.000
 Z8Z  C32  O31  C29  116.43  3.000
 Z8Z  H2   C32  H1   107.96  3.000
 Z8Z  H2   C32  C33  110.85  3.000
 Z8Z  H1   C32  C33  108.53  3.000
 Z8Z  H2   C32  O31  110.68  3.000
 Z8Z  H1   C32  O31  111.22  3.000
 Z8Z  C33  C32  O31  107.60  3.000
 Z8Z  C34  C33  O37  107.05  3.000
 Z8Z  C34  C33  C32  133.79  3.000
 Z8Z  O37  C33  C32  119.15  3.000
 Z8Z  C36  O37  C33  105.26  3.000
 Z8Z  H3   C36  N35  128.21  3.000
 Z8Z  H3   C36  O37  117.64  3.000
 Z8Z  N35  C36  O37  114.15  3.000
 Z8Z  C34  N35  C36  104.40  3.000
 Z8Z  H4   C34  N35  122.50  3.000
 Z8Z  H4   C34  C33  128.36  3.000
 Z8Z  N35  C34  C33  109.14  3.000
 Z8Z  H5   N28  C20  117.57  3.000
 Z8Z  H5   N28  C29  117.74  3.000
 Z8Z  C20  N28  C29  123.44  3.000
 Z8Z  H6   C20  C19  108.83  3.000
 Z8Z  H6   C20  C21  108.54  3.000
 Z8Z  C19  C20  C21  111.09  3.000
 Z8Z  H6   C20  N28  106.86  3.000
 Z8Z  C21  C20  N28  110.62  3.000
 Z8Z  C19  C20  N28  110.76  3.000
 Z8Z  H8   C21  H7   106.70  3.000
 Z8Z  H8   C21  C22  110.29  3.000
 Z8Z  H7   C21  C22  110.32  3.000
 Z8Z  H8   C21  C20  108.17  3.000
 Z8Z  H7   C21  C20  108.86  3.000
 Z8Z  C22  C21  C20  112.31  3.000
 Z8Z  C23  C22  C27  118.41  3.000
 Z8Z  C27  C22  C21  121.01  3.000
 Z8Z  C23  C22  C21  120.53  3.000
 Z8Z  H9   C27  C26  119.48  3.000
 Z8Z  H9   C27  C22  119.61  3.000
 Z8Z  C26  C27  C22  120.90  3.000
 Z8Z  H10  C26  C25  120.16  3.000
 Z8Z  H10  C26  C27  119.71  3.000
 Z8Z  C25  C26  C27  120.13  3.000
 Z8Z  H11  C25  C24  120.20  3.000
 Z8Z  H11  C25  C26  120.29  3.000
 Z8Z  C24  C25  C26  119.50  3.000
 Z8Z  H12  C24  C23  119.82  3.000
 Z8Z  H12  C24  C25  120.07  3.000
 Z8Z  C23  C24  C25  120.11  3.000
 Z8Z  H13  C23  C24  119.56  3.000
 Z8Z  H13  C23  C22  119.50  3.000
 Z8Z  C24  C23  C22  120.94  3.000
 Z8Z  H15  C19  H14  105.95  3.000
 Z8Z  H15  C19  C18  110.36  3.000
 Z8Z  H14  C19  C18  109.42  3.000
 Z8Z  H15  C19  C20  109.36  3.000
 Z8Z  H14  C19  C20  107.98  3.000
 Z8Z  C18  C19  C20  113.46  3.000
 Z8Z  H17  C18  H16  106.08  3.000
 Z8Z  H17  C18  C17  108.13  3.000
 Z8Z  H16  C18  C17  109.37  3.000
 Z8Z  H17  C18  C19  109.48  3.000
 Z8Z  H16  C18  C19  110.39  3.000
 Z8Z  C17  C18  C19  113.14  3.000
 Z8Z  H18  C17  N16  106.75  3.000
 Z8Z  H18  C17  C38  108.48  3.000
 Z8Z  N16  C17  C38  110.15  3.000
 Z8Z  H18  C17  C18  109.08  3.000
 Z8Z  C38  C17  C18  111.38  3.000
 Z8Z  N16  C17  C18  110.85  3.000
 Z8Z  H20  C38  H19  106.87  3.000
 Z8Z  H20  C38  C39  110.57  3.000
 Z8Z  H19  C38  C39  110.10  3.000
 Z8Z  H20  C38  C17  108.08  3.000
 Z8Z  H19  C38  C17  108.99  3.000
 Z8Z  C39  C38  C17  112.06  3.000
 Z8Z  C40  C39  C44  118.42  3.000
 Z8Z  C44  C39  C38  120.74  3.000
 Z8Z  C40  C39  C38  120.74  3.000
 Z8Z  H21  C44  C43  119.38  3.000
 Z8Z  H21  C44  C39  119.67  3.000
 Z8Z  C43  C44  C39  120.94  3.000
 Z8Z  H22  C43  C42  120.03  3.000
 Z8Z  H22  C43  C44  119.92  3.000
 Z8Z  C42  C43  C44  120.05  3.000
 Z8Z  H23  C42  C41  120.24  3.000
 Z8Z  H23  C42  C43  120.20  3.000
 Z8Z  C41  C42  C43  119.56  3.000
 Z8Z  H24  C41  C40  119.88  3.000
 Z8Z  H24  C41  C42  120.01  3.000
 Z8Z  C40  C41  C42  120.11  3.000
 Z8Z  H25  C40  C41  119.71  3.000
 Z8Z  H25  C40  C39  119.39  3.000
 Z8Z  C41  C40  C39  120.90  3.000
 Z8Z  H26  N16  C14  117.42  3.000
 Z8Z  H26  N16  C17  116.61  3.000
 Z8Z  C14  N16  C17  123.71  3.000
 Z8Z  C13  C14  O15  121.06  3.000
 Z8Z  O15  C14  N16  123.74  3.000
 Z8Z  C13  C14  N16  115.20  3.000
 Z8Z  H27  C13  N12  108.15  3.000
 Z8Z  H27  C13  C45  107.22  3.000
 Z8Z  N12  C13  C45  112.48  3.000
 Z8Z  H27  C13  C14  108.95  3.000
 Z8Z  C45  C13  C14  113.07  3.000
 Z8Z  N12  C13  C14  106.84  3.000
 Z8Z  H28  C45  C46  107.43  3.000
 Z8Z  H28  C45  C47  107.97  3.000
 Z8Z  C46  C45  C47  111.41  3.000
 Z8Z  H28  C45  C13  104.42  3.000
 Z8Z  C46  C45  C13  111.79  3.000
 Z8Z  C47  C45  C13  113.33  3.000
 Z8Z  H31  C47  H30  107.31  3.000
 Z8Z  H31  C47  H29  108.11  3.000
 Z8Z  H30  C47  H29  107.49  3.000
 Z8Z  H31  C47  C45  111.67  3.000
 Z8Z  H30  C47  C45  109.98  3.000
 Z8Z  H29  C47  C45  112.07  3.000
 Z8Z  H34  C46  H33  107.30  3.000
 Z8Z  H34  C46  H32  107.80  3.000
 Z8Z  H33  C46  H32  107.42  3.000
 Z8Z  H34  C46  C45  112.11  3.000
 Z8Z  H33  C46  C45  110.29  3.000
 Z8Z  H32  C46  C45  111.70  3.000
 Z8Z  H35  N12  C10  121.42  3.000
 Z8Z  H35  N12  C13  115.95  3.000
 Z8Z  C10  N12  C13  121.78  3.000
 Z8Z  N08  C10  O11  121.90  3.000
 Z8Z  O11  C10  N12  121.89  3.000
 Z8Z  N08  C10  N12  116.21  3.000
 Z8Z  C07  N08  C09  118.05  3.000
 Z8Z  C09  N08  C10  122.06  3.000
 Z8Z  C07  N08  C10  117.26  3.000
 Z8Z  H38  C09  H37  106.86  3.000
 Z8Z  H38  C09  H36  108.97  3.000
 Z8Z  H37  C09  H36  107.43  3.000
 Z8Z  H38  C09  N08  111.14  3.000
 Z8Z  H37  C09  N08  108.85  3.000
 Z8Z  H36  C09  N08  113.33  3.000
 Z8Z  H40  C07  H39  107.14  3.000
 Z8Z  H40  C07  C06  109.56  3.000
 Z8Z  H39  C07  C06  110.20  3.000
 Z8Z  H40  C07  N08  107.68  3.000
 Z8Z  H39  C07  N08  109.89  3.000
 Z8Z  C06  C07  N08  112.21  3.000
 Z8Z  C48  C06  N05  114.85  3.000
 Z8Z  N05  C06  C07  119.28  3.000
 Z8Z  C48  C06  C07  125.83  3.000
 Z8Z  C04  N05  C06  112.16  3.000
 Z8Z  H41  C48  S49  121.80  3.000
 Z8Z  H41  C48  C06  128.30  3.000
 Z8Z  S49  C48  C06  109.90  3.000
 Z8Z  C04  S49  C48   89.51  3.000
 Z8Z  C02  C04  S49  121.99  3.000
 Z8Z  C02  C04  N05  124.37  3.000
 Z8Z  S49  C04  N05  113.57  3.000
 Z8Z  H42  C02  C01  108.75  3.000
 Z8Z  H42  C02  C03  108.29  3.000
 Z8Z  C01  C02  C03  111.17  3.000
 Z8Z  H42  C02  C04  105.72  3.000
 Z8Z  C01  C02  C04  112.74  3.000
 Z8Z  C03  C02  C04  109.93  3.000
 Z8Z  H45  C03  H44  107.83  3.000
 Z8Z  H45  C03  H43  108.10  3.000
 Z8Z  H44  C03  H43  108.10  3.000
 Z8Z  H45  C03  C02  110.30  3.000
 Z8Z  H44  C03  C02  111.00  3.000
 Z8Z  H43  C03  C02  111.39  3.000
 Z8Z  H48  C01  H47  107.11  3.000
 Z8Z  H48  C01  H46  108.15  3.000
 Z8Z  H47  C01  H46  107.97  3.000
 Z8Z  H48  C01  C02  111.62  3.000
 Z8Z  H47  C01  C02  109.87  3.000
 Z8Z  H46  C01  C02  111.94  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
 Z8Z  CONST_01  N35  C36  O37  C33     0.00   0.0  0
 Z8Z  CONST_02  C36  N35  C34  C33     0.00   0.0  0
 Z8Z  CONST_03  C34  N35  C36  O37     0.00   0.0  0
 Z8Z  CONST_04  N35  C34  C33  O37     0.00   0.0  0
 Z8Z  CONST_05  C34  C33  O37  C36     0.00   0.0  0
 Z8Z  CONST_06  C25  C24  C23  C22     0.00   0.0  0
 Z8Z  CONST_07  C25  C26  C27  C22     0.00   0.0  0
 Z8Z  CONST_08  C24  C23  C22  C27     0.00   0.0  0
 Z8Z  CONST_09  C24  C25  C26  C27     0.00   0.0  0
 Z8Z  CONST_10  C23  C24  C25  C26     0.00   0.0  0
 Z8Z  CONST_11  C23  C22  C27  C26     0.00   0.0  0
 Z8Z  CONST_12  C42  C41  C40  C39     0.00   0.0  0
 Z8Z  CONST_13  C42  C43  C44  C39     0.00   0.0  0
 Z8Z  CONST_14  C41  C42  C43  C44     0.00   0.0  0
 Z8Z  CONST_15  C41  C40  C39  C44     0.00   0.0  0
 Z8Z  CONST_16  C40  C41  C42  C43     0.00   0.0  0
 Z8Z  CONST_17  C40  C39  C44  C43     0.00   0.0  0
 Z8Z  CONST_18  C04  S49  C48  C06     0.00   0.0  0
 Z8Z  CONST_19  S49  C04  N05  C06     0.00   0.0  0
 Z8Z  CONST_20  S49  C48  C06  N05     0.00   0.0  0
 Z8Z  CONST_21  C48  S49  C04  N05     0.00   0.0  0
 Z8Z  CONST_22  C04  N05  C06  C48     0.00   0.0  0
 Z8Z  CONST_23  C36  O37  C33  C32   180.00   0.0  0
 Z8Z  CONST_24  N35  C34  C33  C32   180.00   0.0  0
 Z8Z  CONST_25  C24  C23  C22  C21   180.00   0.0  0
 Z8Z  CONST_26  C26  C27  C22  C21   180.00   0.0  0
 Z8Z  CONST_27  C41  C40  C39  C38   180.00   0.0  0
 Z8Z  CONST_28  C43  C44  C39  C38   180.00   0.0  0
 Z8Z  CONST_29  S49  C48  C06  C07   180.00   0.0  0
 Z8Z  CONST_30  C04  N05  C06  C07   180.00   0.0  0
 Z8Z  CONST_31  C02  C04  N05  C06   180.00   0.0  0
 Z8Z  CONST_32  C02  C04  S49  C48   180.00   0.0  0
 Z8Z  CONST_33  H3   C36  O37  C33   180.00   0.0  0
 Z8Z  CONST_34  H4   C34  C33  O37   180.00   0.0  0
 Z8Z  CONST_35  H12  C24  C23  C22   180.00   0.0  0
 Z8Z  CONST_36  H10  C26  C27  C22   180.00   0.0  0
 Z8Z  CONST_37  H13  C23  C22  C27   180.00   0.0  0
 Z8Z  CONST_38  H11  C25  C26  C27   180.00   0.0  0
 Z8Z  CONST_39  H9   C27  C26  C25   180.00   0.0  0
 Z8Z  CONST_40  H24  C41  C40  C39   180.00   0.0  0
 Z8Z  CONST_41  H22  C43  C44  C39   180.00   0.0  0
 Z8Z  CONST_42  H23  C42  C43  C44   180.00   0.0  0
 Z8Z  CONST_43  H25  C40  C39  C44   180.00   0.0  0
 Z8Z  CONST_44  H21  C44  C43  C42   180.00   0.0  0
 Z8Z  CONST_45  H41  C48  C06  N05   180.00   0.0  0
 Z8Z  CONST_46  C13  C14  N16  C17   180.00   0.0  0
 Z8Z  CONST_47  O15  C14  N16  C17     0.00   0.0  0
 Z8Z  CONST_48  O11  C10  N12  C13     0.00   0.0  0
 Z8Z  CONST_49  C07  N08  C10  O11     0.00   0.0  0
 Z8Z  CONST_50  C09  N08  C10  O11   180.00   0.0  0
 Z8Z  CONST_51  N08  C10  N12  C13   180.00   0.0  0
 Z8Z  CONST_52  C07  N08  C10  N12   180.00   0.0  0
 Z8Z  CONST_53  C09  N08  C10  N12     0.00   0.0  0
 Z8Z  CONST_54  H26  N16  C14  O15   180.00   0.0  0
 Z8Z  CONST_55  H35  N12  C10  O11   180.00   0.0  0
 Z8Z  Var_01    O37  C33  C32  O31   -68.43  30.0  1
 Z8Z  Var_02    C23  C22  C21  C20   -85.20  30.0  2
 Z8Z  Var_03    C40  C39  C38  C17   -85.51  30.0  2
 Z8Z  Var_04    C48  C06  C07  N08   108.01  30.0  2
 Z8Z  Var_05    C03  C02  C04  N05    89.54  30.0  2
 Z8Z  Var_06    C33  C32  O31  C29   176.35  30.0  3
 Z8Z  Var_07    C06  C07  N08  C10   -78.70  30.0  1
 Z8Z  Var_08    H43  C03  C02  C04   -55.37  30.0  3
 Z8Z  Var_09    H46  C01  C02  C04    55.93  30.0  3
 Z8Z  Var_10    C20  N28  C29  O30    10.08  30.0  2
 Z8Z  Var_11    N28  C29  O31  C32  -177.63  30.0  3
 Z8Z  Var_12    C17  C18  C19  C20   179.28  30.0  3
 Z8Z  Var_13    H29  C47  C45  C13    68.40  30.0  3
 Z8Z  Var_14    H32  C46  C45  C13    51.13  30.0  3
 Z8Z  Var_15    H36  C09  N08  C10    65.80  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
 Z8Z  chir_01  C20  N28  C19  C21  positiv
 Z8Z  chir_02  C17  N16  C38  C18  negativ
 Z8Z  chir_03  C13  N12  C45  C14  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
 Z8Z  plan-1  C32  0.020
 Z8Z  plan-1  C33  0.020
 Z8Z  plan-1  O37  0.020
 Z8Z  plan-1  C36  0.020
 Z8Z  plan-1  N35  0.020
 Z8Z  plan-1  C34  0.020
 Z8Z  plan-1  H3   0.020
 Z8Z  plan-1  H4   0.020
 Z8Z  plan-2  O30  0.020
 Z8Z  plan-2  C29  0.020
 Z8Z  plan-2  O31  0.020
 Z8Z  plan-2  N28  0.020
 Z8Z  plan-3  C07  0.020
 Z8Z  plan-3  C06  0.020
 Z8Z  plan-3  N05  0.020
 Z8Z  plan-3  C48  0.020
 Z8Z  plan-3  S49  0.020
 Z8Z  plan-3  C04  0.020
 Z8Z  plan-3  C02  0.020
 Z8Z  plan-3  H41  0.020
 Z8Z  plan-4  C21  0.020
 Z8Z  plan-4  C22  0.020
 Z8Z  plan-4  C27  0.020
 Z8Z  plan-4  C26  0.020
 Z8Z  plan-4  C25  0.020
 Z8Z  plan-4  C24  0.020
 Z8Z  plan-4  C23  0.020
 Z8Z  plan-4  H9   0.020
 Z8Z  plan-4  H10  0.020
 Z8Z  plan-4  H11  0.020
 Z8Z  plan-4  H12  0.020
 Z8Z  plan-4  H13  0.020
 Z8Z  plan-5  C38  0.020
 Z8Z  plan-5  C39  0.020
 Z8Z  plan-5  C44  0.020
 Z8Z  plan-5  C43  0.020
 Z8Z  plan-5  C42  0.020
 Z8Z  plan-5  C41  0.020
 Z8Z  plan-5  C40  0.020
 Z8Z  plan-5  H21  0.020
 Z8Z  plan-5  H22  0.020
 Z8Z  plan-5  H23  0.020
 Z8Z  plan-5  H24  0.020
 Z8Z  plan-5  H25  0.020
 Z8Z  plan-6  C17  0.020
 Z8Z  plan-6  N16  0.020
 Z8Z  plan-6  C14  0.020
 Z8Z  plan-6  O15  0.020
 Z8Z  plan-6  C13  0.020
 Z8Z  plan-6  H26  0.020
 Z8Z  plan-7  C13  0.020
 Z8Z  plan-7  N12  0.020
 Z8Z  plan-7  C10  0.020
 Z8Z  plan-7  O11  0.020
 Z8Z  plan-7  N08  0.020
 Z8Z  plan-7  C09  0.020
 Z8Z  plan-7  C07  0.020
 Z8Z  plan-7  H35  0.020

