# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 07:18:20 2022
#   Inital geometry file: a 222 line input string
#   Ligand name: N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2R)-5-cyclopropyl-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-leucinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)OC(C)(C)C)C(=O)N[C@H](CCC(=O)C2CC2)C[C@@H]3CCNC3=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
 ZU5  ZU5  "N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-[(1R)-4-cyclopropyl-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}butyl]-L-leucinamide"  peptide  97  45  .  2022-09-15  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_ZU5
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
 ZU5  C72   C  C     0   0.761   4.9548   0.1581  -1.1016
 ZU5  O74   O  O     0  -0.520   4.9921   0.6519  -2.2107
 ZU5  O76   O  O2    0  -0.480   6.0089   0.0828  -0.2823
 ZU5  C78   C  CH2   0  -0.240   7.2539   0.5944  -0.7728
 ZU5  C80   C  CR6   0   0.076   8.2438   0.4698   0.3452
 ZU5  C82   C  CR16  0  -0.288   8.9708  -0.7049   0.5167
 ZU5  C83   C  CR16  0  -0.242   9.8671  -0.8326   1.5689
 ZU5  C84   C  CR16  0  -0.261  10.0427   0.2164   2.4624
 ZU5  C85   C  CR16  0  -0.242   9.3213   1.3919   2.2985
 ZU5  C86   C  CR16  0  -0.291   8.4253   1.5156   1.2452
 ZU5  N70   N  NH1   0  -0.645   3.8702  -0.3882  -0.5232
 ZU5  C54   C  CH1   0  -0.253   2.5740  -0.4094  -1.1384
 ZU5  C50   C  C     0   0.582   1.5646   0.3032  -0.2370
 ZU5  O52   O  O     0  -0.477   1.7667   0.4665   0.9543
 ZU5  C56   C  CH1   0   0.064   2.1123  -1.8512  -1.4292
 ZU5  O60   O  O2    0  -0.506   2.1040  -2.5332  -0.1973
 ZU5  C58   C  CH3   0  -0.677   3.0395  -2.5257  -2.4296
 ZU5  C62   C  CT    0   0.207   1.0126  -3.3940   0.1325
 ZU5  C64   C  CH3   0  -0.677   0.8394  -4.5077  -0.8993
 ZU5  C66   C  CH3   0  -0.658   1.4059  -3.9920   1.4779
 ZU5  C68   C  CH3   0  -0.689  -0.2889  -2.6094   0.2830
 ZU5  N48   N  NH1   0  -0.627   0.4543   0.7079  -0.8766
 ZU5  C38   C  CH1   0  -0.245  -0.6914   1.2967  -0.2271
 ZU5  C34   C  C     0   0.583  -1.9368   0.4893  -0.5879
 ZU5  O36   O  O     0  -0.494  -2.1024   0.0661  -1.7229
 ZU5  C40   C  CH2   0  -0.401  -0.9146   2.7528  -0.6545
 ZU5  C42   C  CH1   0  -0.236   0.2346   3.7077  -0.3322
 ZU5  C44   C  CH3   0  -0.651  -0.0534   5.0728  -0.9504
 ZU5  C46   C  CH3   0  -0.668   0.4716   3.8438   1.1686
 ZU5  C1    C  CH1   0  -0.402  -6.5573   4.0683  -0.1547
 ZU5  C2    C  CH2   0  -0.459  -7.9328   4.6785  -0.2792
 ZU5  C4    C  CH2   0  -0.460  -6.9336   5.3193   0.6049
 ZU5  C7    C  C     0   0.441  -6.4102   2.8022   0.6026
 ZU5  C11   C  CH2   0  -0.437  -5.1962   0.5775   0.8764
 ZU5  C13   C  CH1   0  -0.094  -4.1020  -0.3217   0.3054
 ZU5  C15   C  CH2   0  -0.428  -3.9997  -1.6755   1.0150
 ZU5  C17   C  CH1   0  -0.423  -5.2302  -2.5730   0.9850
 ZU5  C19   C  CH2   0  -0.452  -5.0613  -3.8512   1.8102
 ZU5  C21   C  CH2   0  -0.260  -5.9767  -4.8625   1.1207
 ZU5  N23   N  NH1   0  -0.628  -5.9835  -4.3819  -0.2445
 ZU5  C25   C  C     0   0.568  -5.6120  -3.1000  -0.3910
 ZU5  O28   O  O     0  -0.491  -5.6027  -2.4762  -1.4415
 ZU5  O30   O  O     0  -0.425  -7.1129   2.5349   1.5558
 ZU5  N32   N  NH1   0  -0.630  -2.8184   0.3512   0.4099
 ZU5  H78   H  HCH2  0   0.247   7.5763   0.0193  -1.6436
 ZU5  H78A  H  HCH2  0   0.248   7.1419   1.6370  -1.0758
 ZU5  H82   H  HCR6  0   0.255   8.8381  -1.5240  -0.1802
 ZU5  H83   H  HCR6  0   0.258  10.4298  -1.7492   1.6899
 ZU5  H84   H  HCR6  0   0.259  10.7431   0.1197   3.2818
 ZU5  H85   H  HCR6  0   0.258   9.4591   2.2140   2.9888
 ZU5  H86   H  HCR6  0   0.255   7.8669   2.4360   1.1197
 ZU5  HN70  H  HNH1  0   0.398   3.9474  -0.7501   0.4146
 ZU5  H54   H  HCH1  0   0.292   2.6390   0.1218  -2.0897
 ZU5  H56   H  HCH1  0   0.224   1.1064  -1.7920  -1.8637
 ZU5  H58   H  HCH3  0   0.231   4.0367  -2.6625  -2.0105
 ZU5  H58A  H  HCH3  0   0.246   2.6575  -3.5057  -2.7104
 ZU5  H58B  H  HCH3  0   0.229   3.1299  -1.9290  -3.3379
 ZU5  H64   H  HCH3  0   0.233   1.7585  -5.0856  -1.0123
 ZU5  H64A  H  HCH3  0   0.236   0.0508  -5.1917  -0.5835
 ZU5  H64B  H  HCH3  0   0.230   0.5567  -4.1228  -1.8812
 ZU5  H66   H  HCH3  0   0.231   1.5451  -3.2097   2.2262
 ZU5  H66A  H  HCH3  0   0.222   0.6295  -4.6668   1.8385
 ZU5  H66B  H  HCH3  0   0.230   2.3344  -4.5607   1.4011
 ZU5  H68   H  HCH3  0   0.232  -0.6192  -2.1615  -0.6555
 ZU5  H68A  H  HCH3  0   0.232  -1.0853  -3.2762   0.6171
 ZU5  H68B  H  HCH3  0   0.234  -0.1873  -1.8162   1.0252
 ZU5  HN48  H  HNH1  0   0.399   0.3760   0.5439  -1.8694
 ZU5  H38   H  HCH1  0   0.278  -0.5173   1.2503   0.8483
 ZU5  H40   H  HCH2  0   0.239  -1.1109   2.7722  -1.7314
 ZU5  H40A  H  HCH2  0   0.233  -1.8269   3.1178  -0.1682
 ZU5  H42   H  HCH1  0   0.223   1.1474   3.3158  -0.7943
 ZU5  H44   H  HCH3  0   0.214  -0.9484   5.5205  -0.5108
 ZU5  H44A  H  HCH3  0   0.228   0.7758   5.7621  -0.7852
 ZU5  H44B  H  HCH3  0   0.225  -0.2152   4.9983  -2.0271
 ZU5  H46   H  HCH3  0   0.234   0.7932   2.9082   1.6258
 ZU5  H46A  H  HCH3  0   0.228   1.2478   4.5841   1.3709
 ZU5  H46B  H  HCH3  0   0.214  -0.4381   4.1735   1.6770
 ZU5  H1    H  HCH1  0   0.275  -5.8861   4.1909  -0.9959
 ZU5  H2    H  HCH2  0   0.265  -8.1705   5.1486  -1.2240
 ZU5  H2A   H  HCH2  0   0.258  -8.7511   4.1392   0.1800
 ZU5  H4    H  HCH2  0   0.258  -7.0599   5.2235   1.6757
 ZU5  H4A   H  HCH2  0   0.265  -6.4662   6.2399   0.2820
 ZU5  H9    H  HCH2  0   0.272  -5.5181   1.6874  -0.9526
 ZU5  H11   H  HCH2  0   0.232  -4.9928   0.7732   1.9341
 ZU5  H13   H  HCH1  0   0.262  -4.2908  -0.4861  -0.7543
 ZU5  H15   H  HCH2  0   0.253  -3.1551  -2.2203   0.5846
 ZU5  H15A  H  HCH2  0   0.236  -3.7410  -1.4973   2.0646
 ZU5  H17   H  HCH1  0   0.285  -6.1034  -2.0255   1.3593
 ZU5  H19   H  HCH2  0   0.242  -4.0242  -4.1913   1.7533
 ZU5  H19A  H  HCH2  0   0.257  -5.3095  -3.7143   2.8610
 ZU5  H21   H  HCH2  0   0.251  -5.5972  -5.8823   1.1765
 ZU5  H21A  H  HCH2  0   0.236  -6.9840  -4.8550   1.5473
 ZU5  HN23  H  HNH1  0   0.396  -6.3848  -4.9097  -1.0044
 ZU5  HN32  H  HNH1  0   0.398  -2.5504   0.6818   1.3248
 ZU5  H9A   H  HCH2  0   0.272  -4.3911   2.4513   0.1243
 ZU5  H11A  H  HCH2  0   0.247  -6.1467   0.0424   0.8422
 ZU5  C9    C  CH2   0  -0.575  -5.3270   1.8805   0.1097

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
 ZU5  C1   C2    single    1.510  0.020  1.510
 ZU5  C1   C4    single    1.511  0.020  1.511
 ZU5  C1   C7    single    1.483  0.020  1.483
 ZU5  C2   C4    single    1.480  0.020  1.480
 ZU5  C7   C9    single    1.505  0.020  1.505
 ZU5  C7   O30   double    1.214  0.020  1.214
 ZU5  C9   C11   single    1.517  0.020  1.517
 ZU5  C11  C13   single    1.527  0.020  1.527
 ZU5  C13  C15   single    1.532  0.020  1.532
 ZU5  C13  N32   single    1.453  0.020  1.453
 ZU5  C15  C17   single    1.523  0.020  1.523
 ZU5  C17  C19   single    1.531  0.020  1.531
 ZU5  C17  C25   single    1.522  0.020  1.522
 ZU5  C19  C21   single    1.528  0.020  1.528
 ZU5  C21  N23   single    1.447  0.020  1.447
 ZU5  N23  C25   single    1.343  0.020  1.343
 ZU5  C25  O28   double    1.222  0.020  1.222
 ZU5  N32  C34   single    1.339  0.020  1.339
 ZU5  C34  O36   double    1.223  0.020  1.223
 ZU5  C34  C38   single    1.527  0.020  1.527
 ZU5  C38  C40   single    1.534  0.020  1.534
 ZU5  C38  N48   single    1.443  0.020  1.443
 ZU5  C40  C42   single    1.528  0.020  1.528
 ZU5  C42  C44   single    1.526  0.020  1.526
 ZU5  C42  C46   single    1.525  0.020  1.525
 ZU5  N48  C50   single    1.344  0.020  1.344
 ZU5  C50  O52   double    1.219  0.020  1.219
 ZU5  C50  C54   single    1.529  0.020  1.529
 ZU5  C54  C56   single    1.542  0.020  1.542
 ZU5  C54  N70   single    1.435  0.020  1.435
 ZU5  C56  C58   single    1.522  0.020  1.522
 ZU5  C56  O60   single    1.408  0.020  1.408
 ZU5  O60  C62   single    1.429  0.020  1.429
 ZU5  C62  C64   single    1.528  0.020  1.528
 ZU5  C62  C66   single    1.524  0.020  1.524
 ZU5  C62  C68   single    1.527  0.020  1.527
 ZU5  N70  C72   single    1.345  0.020  1.345
 ZU5  C72  O74   double    1.215  0.020  1.215
 ZU5  C72  O76   single    1.337  0.020  1.337
 ZU5  O76  C78   single    1.433  0.020  1.433
 ZU5  C78  C80   single    1.498  0.020  1.498
 ZU5  C80  C82   aromatic  1.392  0.020  1.392
 ZU5  C80  C86   aromatic  1.392  0.020  1.392
 ZU5  C82  C83   aromatic  1.388  0.020  1.388
 ZU5  C83  C84   aromatic  1.389  0.020  1.389
 ZU5  C84  C85   aromatic  1.389  0.020  1.389
 ZU5  C85  C86   aromatic  1.388  0.020  1.388
 ZU5  C1   H1    single    0.970  0.020  1.090
 ZU5  C2   H2    single    0.970  0.020  1.090
 ZU5  C2   H2A   single    0.970  0.020  1.090
 ZU5  C4   H4    single    0.970  0.020  1.090
 ZU5  C4   H4A   single    0.970  0.020  1.090
 ZU5  C9   H9    single    0.970  0.020  1.090
 ZU5  C11  H11   single    0.970  0.020  1.090
 ZU5  C13  H13   single    0.970  0.020  1.090
 ZU5  C15  H15   single    0.970  0.020  1.090
 ZU5  C15  H15A  single    0.970  0.020  1.090
 ZU5  C17  H17   single    0.970  0.020  1.090
 ZU5  C19  H19   single    0.970  0.020  1.090
 ZU5  C19  H19A  single    0.970  0.020  1.090
 ZU5  C21  H21   single    0.970  0.020  1.090
 ZU5  C21  H21A  single    0.970  0.020  1.090
 ZU5  N23  HN23  single    0.860  0.020  1.020
 ZU5  N32  HN32  single    0.860  0.020  1.020
 ZU5  C38  H38   single    0.970  0.020  1.090
 ZU5  C40  H40   single    0.970  0.020  1.090
 ZU5  C40  H40A  single    0.970  0.020  1.090
 ZU5  C42  H42   single    0.970  0.020  1.090
 ZU5  C44  H44   single    0.970  0.020  1.090
 ZU5  C44  H44A  single    0.970  0.020  1.090
 ZU5  C44  H44B  single    0.970  0.020  1.090
 ZU5  C46  H46   single    0.970  0.020  1.090
 ZU5  C46  H46A  single    0.970  0.020  1.090
 ZU5  C46  H46B  single    0.970  0.020  1.090
 ZU5  N48  HN48  single    0.860  0.020  1.020
 ZU5  C54  H54   single    0.970  0.020  1.090
 ZU5  C56  H56   single    0.970  0.020  1.090
 ZU5  C58  H58   single    0.970  0.020  1.090
 ZU5  C58  H58A  single    0.970  0.020  1.090
 ZU5  C58  H58B  single    0.970  0.020  1.090
 ZU5  C64  H64   single    0.970  0.020  1.090
 ZU5  C64  H64A  single    0.970  0.020  1.090
 ZU5  C64  H64B  single    0.970  0.020  1.090
 ZU5  C66  H66   single    0.970  0.020  1.090
 ZU5  C66  H66A  single    0.970  0.020  1.090
 ZU5  C66  H66B  single    0.970  0.020  1.090
 ZU5  C68  H68   single    0.970  0.020  1.090
 ZU5  C68  H68A  single    0.970  0.020  1.090
 ZU5  C68  H68B  single    0.970  0.020  1.090
 ZU5  N70  HN70  single    0.860  0.020  1.020
 ZU5  C78  H78   single    0.970  0.020  1.090
 ZU5  C78  H78A  single    0.970  0.020  1.090
 ZU5  C82  H82   single    0.930  0.020  1.080
 ZU5  C83  H83   single    0.930  0.020  1.080
 ZU5  C84  H84   single    0.930  0.020  1.080
 ZU5  C85  H85   single    0.930  0.020  1.080
 ZU5  C86  H86   single    0.930  0.020  1.080
 ZU5  C9   H9A   single    0.970  0.020  1.090
 ZU5  C11  H11A  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
 ZU5  N70   C72  O76   110.44  3.000
 ZU5  O76   C72  O74   123.93  3.000
 ZU5  N70   C72  O74   125.63  3.000
 ZU5  C78   O76  C72   117.08  3.000
 ZU5  H78A  C78  H78   108.17  3.000
 ZU5  H78A  C78  C80   110.75  3.000
 ZU5  H78   C78  C80   110.86  3.000
 ZU5  H78A  C78  O76   110.30  3.000
 ZU5  H78   C78  O76   109.96  3.000
 ZU5  C80   C78  O76   106.80  3.000
 ZU5  C86   C80  C82   119.10  3.000
 ZU5  C86   C80  C78   120.41  3.000
 ZU5  C82   C80  C78   120.47  3.000
 ZU5  H82   C82  C83   119.80  3.000
 ZU5  H82   C82  C80   119.65  3.000
 ZU5  C83   C82  C80   120.55  3.000
 ZU5  H83   C83  C84   120.12  3.000
 ZU5  H83   C83  C82   119.90  3.000
 ZU5  C84   C83  C82   119.98  3.000
 ZU5  H84   C84  C85   120.07  3.000
 ZU5  H84   C84  C83   120.09  3.000
 ZU5  C85   C84  C83   119.84  3.000
 ZU5  H85   C85  C86   119.89  3.000
 ZU5  H85   C85  C84   120.10  3.000
 ZU5  C86   C85  C84   120.01  3.000
 ZU5  H86   C86  C85   119.74  3.000
 ZU5  H86   C86  C80   119.74  3.000
 ZU5  C85   C86  C80   120.52  3.000
 ZU5  HN70  N70  C54   117.56  3.000
 ZU5  HN70  N70  C72   118.95  3.000
 ZU5  C54   N70  C72   123.37  3.000
 ZU5  H54   C54  C56   107.98  3.000
 ZU5  H54   C54  C50   109.04  3.000
 ZU5  C56   C54  C50   110.44  3.000
 ZU5  H54   C54  N70   108.22  3.000
 ZU5  C56   C54  N70   111.42  3.000
 ZU5  C50   C54  N70   109.67  3.000
 ZU5  N48   C50  O52   124.17  3.000
 ZU5  O52   C50  C54   121.93  3.000
 ZU5  N48   C50  C54   113.90  3.000
 ZU5  H56   C56  C58   108.80  3.000
 ZU5  H56   C56  O60   111.54  3.000
 ZU5  C58   C56  O60   111.35  3.000
 ZU5  H56   C56  C54   107.38  3.000
 ZU5  O60   C56  C54   106.84  3.000
 ZU5  C58   C56  C54   110.86  3.000
 ZU5  C62   O60  C56   119.89  3.000
 ZU5  H58B  C58  H58A  107.86  3.000
 ZU5  H58B  C58  H58   108.24  3.000
 ZU5  H58A  C58  H58   107.88  3.000
 ZU5  H58B  C58  C56   110.83  3.000
 ZU5  H58A  C58  C56   110.78  3.000
 ZU5  H58   C58  C56   111.12  3.000
 ZU5  C68   C62  C66   109.54  3.000
 ZU5  C68   C62  C64   110.14  3.000
 ZU5  C66   C62  C64   109.84  3.000
 ZU5  C68   C62  O60   111.37  3.000
 ZU5  C66   C62  O60   104.07  3.000
 ZU5  C64   C62  O60   111.70  3.000
 ZU5  H64B  C64  H64A  107.11  3.000
 ZU5  H64B  C64  H64   108.15  3.000
 ZU5  H64A  C64  H64   107.86  3.000
 ZU5  H64B  C64  C62   112.32  3.000
 ZU5  H64A  C64  C62   110.09  3.000
 ZU5  H64   C64  C62   111.12  3.000
 ZU5  H66B  C66  H66A  107.85  3.000
 ZU5  H66B  C66  H66   108.25  3.000
 ZU5  H66A  C66  H66   107.92  3.000
 ZU5  H66B  C66  C62   111.21  3.000
 ZU5  H66A  C66  C62   110.56  3.000
 ZU5  H66   C66  C62   110.91  3.000
 ZU5  H68B  C68  H68A  107.70  3.000
 ZU5  H68B  C68  H68   108.35  3.000
 ZU5  H68A  C68  H68   107.05  3.000
 ZU5  H68B  C68  C62   111.17  3.000
 ZU5  H68A  C68  C62   109.77  3.000
 ZU5  H68   C68  C62   112.59  3.000
 ZU5  HN48  N48  C38   116.59  3.000
 ZU5  HN48  N48  C50   118.90  3.000
 ZU5  C38   N48  C50   124.39  3.000
 ZU5  H38   C38  C40   109.78  3.000
 ZU5  H38   C38  C34   109.92  3.000
 ZU5  C40   C38  C34   108.50  3.000
 ZU5  H38   C38  N48   107.45  3.000
 ZU5  C40   C38  N48   112.18  3.000
 ZU5  C34   C38  N48   108.99  3.000
 ZU5  N32   C34  O36   124.55  3.000
 ZU5  O36   C34  C38   120.84  3.000
 ZU5  N32   C34  C38   114.55  3.000
 ZU5  H40A  C40  H40   106.33  3.000
 ZU5  H40A  C40  C42   108.91  3.000
 ZU5  H40   C40  C42   109.34  3.000
 ZU5  H40A  C40  C38   108.28  3.000
 ZU5  H40   C40  C38   108.48  3.000
 ZU5  C42   C40  C38   115.15  3.000
 ZU5  H42   C42  C46   108.50  3.000
 ZU5  H42   C42  C44   107.84  3.000
 ZU5  C46   C42  C44   110.37  3.000
 ZU5  H42   C42  C40   108.30  3.000
 ZU5  C46   C42  C40   112.33  3.000
 ZU5  C44   C42  C40   109.36  3.000
 ZU5  H44B  C44  H44A  107.77  3.000
 ZU5  H44B  C44  H44   107.66  3.000
 ZU5  H44A  C44  H44   107.62  3.000
 ZU5  H44B  C44  C42   111.51  3.000
 ZU5  H44A  C44  C42   111.13  3.000
 ZU5  H44   C44  C42   110.98  3.000
 ZU5  H46B  C46  H46A  107.52  3.000
 ZU5  H46B  C46  H46   108.02  3.000
 ZU5  H46A  C46  H46   107.14  3.000
 ZU5  H46B  C46  C42   110.80  3.000
 ZU5  H46A  C46  C42   110.69  3.000
 ZU5  H46   C46  C42   112.46  3.000
 ZU5  H1    C1   C7    115.59  3.000
 ZU5  H1    C1   C4    116.81  3.000
 ZU5  C7    C1   C4    118.35  3.000
 ZU5  H1    C1   C2    117.05  3.000
 ZU5  C7    C1   C2    118.53  3.000
 ZU5  C4    C1   C2     58.67  3.000
 ZU5  H2A   C2   H2    114.89  3.000
 ZU5  H2A   C2   C4    118.21  3.000
 ZU5  H2    C2   C4    118.81  3.000
 ZU5  H2A   C2   C1    116.90  3.000
 ZU5  H2    C2   C1    116.61  3.000
 ZU5  C4    C2   C1     60.71  3.000
 ZU5  H4A   C4   H4    114.90  3.000
 ZU5  H4A   C4   C2    118.80  3.000
 ZU5  H4    C4   C2    118.28  3.000
 ZU5  H4A   C4   C1    116.54  3.000
 ZU5  H4    C4   C1    116.94  3.000
 ZU5  C2    C4   C1     60.62  3.000
 ZU5  O30   C7   C9    122.60  3.000
 ZU5  O30   C7   C1    122.12  3.000
 ZU5  C9    C7   C1    115.28  3.000
 ZU5  H11A  C11  H11   106.25  3.000
 ZU5  H11A  C11  C13   108.88  3.000
 ZU5  H11   C11  C13   109.47  3.000
 ZU5  H11A  C11  C9    109.28  3.000
 ZU5  H11   C11  C9    110.53  3.000
 ZU5  C13   C11  C9    112.23  3.000
 ZU5  H13   C13  N32   107.05  3.000
 ZU5  H13   C13  C15   109.21  3.000
 ZU5  N32   C13  C15   108.48  3.000
 ZU5  H13   C13  C11   109.18  3.000
 ZU5  N32   C13  C11   109.47  3.000
 ZU5  C15   C13  C11   113.26  3.000
 ZU5  H15A  C15  H15   106.01  3.000
 ZU5  H15A  C15  C17   107.78  3.000
 ZU5  H15   C15  C17   108.82  3.000
 ZU5  H15A  C15  C13   108.41  3.000
 ZU5  H15   C15  C13   108.03  3.000
 ZU5  C17   C15  C13   117.23  3.000
 ZU5  H17   C17  C25   106.36  3.000
 ZU5  H17   C17  C19   108.71  3.000
 ZU5  C25   C17  C19   103.06  3.000
 ZU5  H17   C17  C15   110.02  3.000
 ZU5  C25   C17  C15   115.11  3.000
 ZU5  C19   C17  C15   113.09  3.000
 ZU5  H19A  C19  H19   107.81  3.000
 ZU5  H19A  C19  C21   112.46  3.000
 ZU5  H19   C19  C21   109.81  3.000
 ZU5  H19A  C19  C17   112.98  3.000
 ZU5  H19   C19  C17   109.66  3.000
 ZU5  C21   C19  C17   104.08  3.000
 ZU5  H21A  C21  H21   107.89  3.000
 ZU5  H21A  C21  N23   111.17  3.000
 ZU5  H21   C21  N23   111.15  3.000
 ZU5  H21A  C21  C19   111.78  3.000
 ZU5  H21   C21  C19   112.81  3.000
 ZU5  N23   C21  C19   102.04  3.000
 ZU5  HN23  N23  C25   121.84  3.000
 ZU5  HN23  N23  C21   122.60  3.000
 ZU5  C25   N23  C21   114.75  3.000
 ZU5  O28   C25  N23   125.69  3.000
 ZU5  O28   C25  C17   126.77  3.000
 ZU5  N23   C25  C17   107.54  3.000
 ZU5  HN32  N32  C13   116.84  3.000
 ZU5  HN32  N32  C34   117.85  3.000
 ZU5  C13   N32  C34   125.16  3.000
 ZU5  H9A   C9   H9    104.68  3.000
 ZU5  H9A   C9   C11   111.52  3.000
 ZU5  H9    C9   C11   110.69  3.000
 ZU5  H9A   C9   C7    106.92  3.000
 ZU5  H9    C9   C7    107.43  3.000
 ZU5  C11   C9   C7    114.98  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
 ZU5  CONST_01  C84   C83  C82  C80     0.00   0.0  0
 ZU5  CONST_02  C84   C85  C86  C80     0.00   0.0  0
 ZU5  CONST_03  C85   C86  C80  C82     0.00   0.0  0
 ZU5  CONST_04  C85   C84  C83  C82     0.00   0.0  0
 ZU5  CONST_05  C86   C80  C82  C83     0.00   0.0  0
 ZU5  CONST_06  C86   C85  C84  C83     0.00   0.0  0
 ZU5  CONST_07  C21   N23  C25  C17     0.00   0.0  0
 ZU5  CONST_08  C83   C82  C80  C78   180.00   0.0  0
 ZU5  CONST_09  C85   C86  C80  C78   180.00   0.0  0
 ZU5  CONST_10  O28   C25  N23  C21   180.00   0.0  0
 ZU5  CONST_11  H83   C83  C82  C80   180.00   0.0  0
 ZU5  CONST_12  H85   C85  C86  C80   180.00   0.0  0
 ZU5  CONST_13  H86   C86  C80  C82   180.00   0.0  0
 ZU5  CONST_14  H84   C84  C83  C82   180.00   0.0  0
 ZU5  CONST_15  H85   C85  C84  C83   180.00   0.0  0
 ZU5  CONST_16  H82   C82  C83  C84   180.00   0.0  0
 ZU5  CONST_17  H86   C86  C85  C84   180.00   0.0  0
 ZU5  CONST_18  H83   C83  C84  C85   180.00   0.0  0
 ZU5  CONST_19  H82   C82  C80  C86   180.00   0.0  0
 ZU5  CONST_20  H84   C84  C85  C86   180.00   0.0  0
 ZU5  CONST_21  HN23  N23  C25  C17   180.00   0.0  0
 ZU5  CONST_22  HN23  N23  C25  O28     0.00   0.0  0
 ZU5  CONST_23  C38   N48  C50  C54   180.00   0.0  0
 ZU5  CONST_24  C38   N48  C50  O52     0.00   0.0  0
 ZU5  CONST_25  C13   N32  C34  C38   180.00   0.0  0
 ZU5  CONST_26  C13   N32  C34  O36     0.00   0.0  0
 ZU5  CONST_27  HN48  N48  C50  C54     0.00   0.0  0
 ZU5  CONST_28  HN48  N48  C50  O52   180.00   0.0  0
 ZU5  CONST_29  HN32  N32  C34  C38     0.00   0.0  0
 ZU5  CONST_30  HN32  N32  C34  O36   180.00   0.0  0
 ZU5  Var_01    N23   C21  C19  C17    28.07  30.0  1
 ZU5  Var_02    C25   N23  C21  C19   -19.82  30.0  1
 ZU5  Var_03    C7    C1   C4   C2   -107.87  30.0  1
 ZU5  Var_04    H4    C4   C2   C1   -106.71  30.0  1
 ZU5  Var_05    H4A   C4   C2   C1    106.00  30.0  1
 ZU5  Var_06    H2    C2   C4   C1   -106.11  30.0  1
 ZU5  Var_07    H2A   C2   C4   C1    106.72  30.0  1
 ZU5  Var_08    H1    C1   C4   C2    106.79  30.0  1
 ZU5  Var_09    H21   C21  C19  C17   147.40  30.0  1
 ZU5  Var_10    H21A  C21  C19  C17   -90.80  30.0  1
 ZU5  Var_11    HN23  N23  C21  C19   170.30  30.0  1
 ZU5  Var_12    H19   C19  C21  N23   -89.25  30.0  1
 ZU5  Var_13    H19A  C19  C21  N23   150.70  30.0  1
 ZU5  Var_14    H21   C21  N23  C25  -140.31  30.0  1
 ZU5  Var_15    H21A  C21  N23  C25    99.49  30.0  1
 ZU5  Var_16    C82   C80  C78  O76    87.49  30.0  2
 ZU5  Var_17    C86   C80  C78  O76   -90.97  30.0  2
 ZU5  Var_18    C9    C7   C1   C2    147.77  30.0  3
 ZU5  Var_19    O30   C7   C1   C2    -32.51  30.0  3
 ZU5  Var_20    C9    C7   C1   C4   -144.50  30.0  3
 ZU5  Var_21    O30   C7   C1   C4     35.21  30.0  3
 ZU5  Var_22    H78   C78  C80  C82   -32.29  30.0  2
 ZU5  Var_23    H78A  C78  C80  C82  -152.38  30.0  2
 ZU5  Var_24    H78   C78  C80  C86   149.25  30.0  2
 ZU5  Var_25    H78A  C78  C80  C86    29.16  30.0  2
 ZU5  Var_26    H2    C2   C1   C7   -142.73  30.0  1
 ZU5  Var_27    H2A   C2   C1   C7     -1.28  30.0  1
 ZU5  Var_28    H4    C4   C1   C7      1.02  30.0  1
 ZU5  Var_29    H4A   C4   C1   C7    142.45  30.0  1
 ZU5  Var_30    C80   C78  O76  C72   176.77  30.0  3
 ZU5  Var_31    C11   C9   C7   C1   -179.11  30.0  3
 ZU5  Var_32    H9    C9   C7   C1    -55.41  30.0  3
 ZU5  Var_33    H9A   C9   C7   C1     56.50  30.0  3
 ZU5  Var_34    H1    C1   C7   C9      1.24  30.0  1
 ZU5  Var_35    H1    C1   C7   O30  -179.04  30.0  1
 ZU5  Var_36    C54   N70  C72  O74    -2.63  30.0  1
 ZU5  Var_37    C78   O76  C72  O74    -1.43  30.0  3
 ZU5  Var_38    C54   N70  C72  O76   177.52  30.0  1
 ZU5  Var_39    N70   C72  O76  C78   178.43  30.0  1
 ZU5  Var_40    C64   C62  O60  C56    58.46  30.0  3
 ZU5  Var_41    C66   C62  O60  C56   176.91  30.0  3
 ZU5  Var_42    C68   C62  O60  C56   -65.16  30.0  3
 ZU5  Var_43    C44   C42  C40  C38   173.59  30.0  3
 ZU5  Var_44    C46   C42  C40  C38   -63.51  30.0  3
 ZU5  Var_45    C13   C11  C9   C7    178.71  30.0  3
 ZU5  Var_46    O30   C7   C9   C11     1.17  30.0  2
 ZU5  Var_47    H78   C78  O76  C72   -62.87  30.0  3
 ZU5  Var_48    H78A  C78  O76  C72    56.35  30.0  3
 ZU5  Var_49    HN70  N70  C72  O74  -178.48  30.0  1
 ZU5  Var_50    HN70  N70  C72  O76     1.67  30.0  1
 ZU5  Var_51    H64   C64  C62  O60    56.26  30.0  3
 ZU5  Var_52    H64A  C64  C62  O60   175.69  30.0  3
 ZU5  Var_53    H64B  C64  C62  O60   -65.05  30.0  3
 ZU5  Var_54    H66   C66  C62  O60    59.66  30.0  3
 ZU5  Var_55    H66A  C66  C62  O60   179.34  30.0  3
 ZU5  Var_56    H66B  C66  C62  O60   -60.87  30.0  3
 ZU5  Var_57    H68   C68  C62  O60    65.64  30.0  3
 ZU5  Var_58    H68A  C68  C62  O60  -175.21  30.0  3
 ZU5  Var_59    H68B  C68  C62  O60   -56.15  30.0  3
 ZU5  Var_60    H66   C66  C62  C64   179.37  30.0  3
 ZU5  Var_61    H66A  C66  C62  C64   -60.94  30.0  3
 ZU5  Var_62    H66B  C66  C62  C64    58.85  30.0  3
 ZU5  Var_63    H68   C68  C62  C64   -58.86  30.0  3
 ZU5  Var_64    H68A  C68  C62  C64    60.29  30.0  3
 ZU5  Var_65    H68B  C68  C62  C64   179.35  30.0  3
 ZU5  Var_66    H64   C64  C62  C66   -58.69  30.0  3
 ZU5  Var_67    H64A  C64  C62  C66    60.74  30.0  3
 ZU5  Var_68    H64B  C64  C62  C66  -180.00  30.0  3
 ZU5  Var_69    H68   C68  C62  C66  -179.78  30.0  3
 ZU5  Var_70    H68A  C68  C62  C66   -60.63  30.0  3
 ZU5  Var_71    H68B  C68  C62  C66    58.43  30.0  3
 ZU5  Var_72    H64   C64  C62  C68  -179.43  30.0  3
 ZU5  Var_73    H64A  C64  C62  C68   -60.00  30.0  3
 ZU5  Var_74    H64B  C64  C62  C68    59.26  30.0  3
 ZU5  Var_75    H66   C66  C62  C68   -59.52  30.0  3
 ZU5  Var_76    H66A  C66  C62  C68    60.16  30.0  3
 ZU5  Var_77    H66B  C66  C62  C68   179.95  30.0  3
 ZU5  Var_78    H42   C42  C40  C38    56.31  30.0  3
 ZU5  Var_79    H44   C44  C42  C40    63.46  30.0  3
 ZU5  Var_80    H44A  C44  C42  C40  -176.83  30.0  3
 ZU5  Var_81    H44B  C44  C42  C40   -56.57  30.0  3
 ZU5  Var_82    H46   C46  C42  C40    64.27  30.0  3
 ZU5  Var_83    H46A  C46  C42  C40  -175.93  30.0  3
 ZU5  Var_84    H46B  C46  C42  C40   -56.74  30.0  3
 ZU5  Var_85    H40   C40  C42  C44    51.19  30.0  3
 ZU5  Var_86    H40A  C40  C42  C44   -64.61  30.0  3
 ZU5  Var_87    H46   C46  C42  C44  -173.40  30.0  3
 ZU5  Var_88    H46A  C46  C42  C44   -53.60  30.0  3
 ZU5  Var_89    H46B  C46  C42  C44    65.60  30.0  3
 ZU5  Var_90    H40   C40  C42  C46   174.09  30.0  3
 ZU5  Var_91    H40A  C40  C42  C46    58.30  30.0  3
 ZU5  Var_92    H44   C44  C42  C46   -60.61  30.0  3
 ZU5  Var_93    H44A  C44  C42  C46    59.11  30.0  3
 ZU5  Var_94    H44B  C44  C42  C46   179.37  30.0  3
 ZU5  Var_95    H11   C11  C9   C7    -58.76  30.0  3
 ZU5  Var_96    H11A  C11  C9   C7     57.82  30.0  3
 ZU5  Var_97    H9    C9   C11  C13    56.75  30.0  1
 ZU5  Var_98    H9A   C9   C11  C13   -59.36  30.0  1
 ZU5  Var_99    H9    C9   C7   O30   124.88  30.0  3
 ZU5  Var_100   H9A   C9   C7   O30  -123.21  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
 ZU5  chir_01  C54  C50  C56  N70  positiv
 ZU5  chir_02  C56  O60  C54  C58  negativ
 ZU5  chir_03  C38  N48  C40  C34  negativ
 ZU5  chir_05  C13  C11  C15  N32  positiv
 ZU5  chir_06  C17  C15  C19  C25  positiv
 ZU5  chir_07  C1   C2   C4   C7   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
 ZU5  plan-1  C72   0.020
 ZU5  plan-1  O74   0.020
 ZU5  plan-1  O76   0.020
 ZU5  plan-1  N70   0.020
 ZU5  plan-2  C54   0.020
 ZU5  plan-2  C50   0.020
 ZU5  plan-2  O52   0.020
 ZU5  plan-2  N48   0.020
 ZU5  plan-2  C38   0.020
 ZU5  plan-2  HN48  0.020
 ZU5  plan-3  C78   0.020
 ZU5  plan-3  C80   0.020
 ZU5  plan-3  C82   0.020
 ZU5  plan-3  C83   0.020
 ZU5  plan-3  C84   0.020
 ZU5  plan-3  C85   0.020
 ZU5  plan-3  C86   0.020
 ZU5  plan-3  H82   0.020
 ZU5  plan-3  H83   0.020
 ZU5  plan-3  H84   0.020
 ZU5  plan-3  H85   0.020
 ZU5  plan-3  H86   0.020
 ZU5  plan-4  C38   0.020
 ZU5  plan-4  C34   0.020
 ZU5  plan-4  O36   0.020
 ZU5  plan-4  C13   0.020
 ZU5  plan-4  N32   0.020
 ZU5  plan-4  HN32  0.020
 ZU5  plan-5  C1    0.020
 ZU5  plan-5  C7    0.020
 ZU5  plan-5  O30   0.020
 ZU5  plan-5  C9    0.020
 ZU5  plan-6  C17   0.020
 ZU5  plan-6  C21   0.020
 ZU5  plan-6  N23   0.020
 ZU5  plan-6  C25   0.020
 ZU5  plan-6  O28   0.020
 ZU5  plan-6  HN23  0.020

