# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jul 11 11:00:02 2020
#   Inital geometry file: a 217 line input string
#   Ligand name: N-[(benzyloxy)carbonyl]-3-[(2,2-dimethylpropanoyl)amino]-L-alanyl-N-{(2R)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hexan-2-yl}-L-leucinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@H](CNC(=O)C(C)(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(C)=O)C[C@@H]2CCNC2=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
 ZU3  ZU3  N-[(benzyloxy)carbonyl]-3-[(2,2-dimethylpropanoyl)amino]-L-alanyl-N-{(2R)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hexan-2-yl}-L-leucinamide  peptide  93  44  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ZU3
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
 ZU3  C17   C  C     0   0.770   3.0610  -0.6316   0.4184
 ZU3  O19   O  O     0  -0.507   2.6605  -0.8747   1.5380
 ZU3  O15   O  O2    0  -0.480   4.1319  -1.2043  -0.1398
 ZU3  C13   C  CH2   0  -0.241   4.8303  -2.1737   0.6511
 ZU3  C4    C  CR6   0   0.078   6.0174  -2.6170  -0.1480
 ZU3  C6    C  CR16  0  -0.293   5.9404  -3.7377  -0.9688
 ZU3  C8    C  CR16  0  -0.242   7.0349  -4.1349  -1.7253
 ZU3  C10   C  CR16  0  -0.261   8.2179  -3.4097  -1.6689
 ZU3  C1    C  CR16  0  -0.242   8.3032  -2.2891  -0.8520
 ZU3  C2    C  CR16  0  -0.289   7.2072  -1.8956  -0.0972
 ZU3  N21   N  NH1   0  -0.668   2.4899   0.2540  -0.4172
 ZU3  C23   C  CH1   0  -0.194   1.2714   0.9226  -0.0499
 ZU3  C25   C  CH2   0  -0.330   0.8823   1.9318  -1.1349
 ZU3  N27   N  NH1   0  -0.628   1.8188   3.0221  -1.2435
 ZU3  C29   C  C     0   0.612   2.8759   3.0292  -2.0773
 ZU3  C31   C  C     0   0.592   0.1303  -0.0838   0.1021
 ZU3  O35   O  O     0  -0.505  -0.0390  -0.9605  -0.7344
 ZU3  O43   O  O     0  -0.497   3.1186   2.0873  -2.8217
 ZU3  C45   C  CT    0  -0.251   3.7562   4.2811  -2.0191
 ZU3  C76   C  CH3   0  -0.627   4.8366   4.1980  -3.0938
 ZU3  C78   C  CH3   0  -0.640   2.9118   5.5395  -2.2550
 ZU3  C80   C  CH3   0  -0.638   4.4213   4.3464  -0.6365
 ZU3  N33   N  NH1   0  -0.609  -0.6462   0.1061   1.1725
 ZU3  C37   C  CH1   0  -0.254  -1.8301  -0.6657   1.4650
 ZU3  C39   C  C     0   0.611  -3.0561   0.2297   1.2883
 ZU3  O47   O  O     0  -0.495  -3.1084   1.3272   1.8200
 ZU3  C41   C  CH2   0  -0.411  -1.7968  -1.2261   2.8878
 ZU3  C51   C  CH1   0  -0.238  -0.5764  -2.0921   3.2044
 ZU3  C53   C  CH3   0  -0.651  -0.6584  -2.5764   4.6489
 ZU3  C55   C  CH3   0  -0.666  -0.4342  -3.2719   2.2484
 ZU3  N49   N  NH1   0  -0.637  -4.0374  -0.3042   0.5484
 ZU3  C57   C  CH1   0  -0.097  -5.2453   0.3882   0.1357
 ZU3  C59   C  CH2   0  -0.444  -5.5185   0.0632  -1.3329
 ZU3  C61   C  CR15  0  -0.380  -4.6298   0.7448  -2.3890
 ZU3  C63   C  CH2   0  -0.401  -6.4486  -0.0018   0.9965
 ZU3  C65   C  CR5   0   0.549  -3.1545   0.7849  -2.0066
 ZU3  O66   O  O     0  -0.482  -2.6077   1.6244  -1.3107
 ZU3  N69   N  NR15  0  -0.633  -2.5601  -0.2677  -2.5948
 ZU3  C71   C  CH2   0  -0.262  -3.4292  -1.0449  -3.4519
 ZU3  C73   C  CH2   0  -0.476  -4.5998  -0.0809  -3.6778
 ZU3  C82   C  CH2   0  -0.571  -6.2371   0.2633   2.4762
 ZU3  C84   C  C     0   0.401  -7.4349  -0.0147   3.3451
 ZU3  C86   C  CH3   0  -0.769  -7.3023   0.4025   4.7851
 ZU3  O88   O  O     0  -0.409  -8.4448  -0.5275   2.9158
 ZU3  H13   H  HCH2  0   0.247   4.1734  -3.0175   0.8737
 ZU3  H13A  H  HCH2  0   0.247   5.1449  -1.7300   1.5978
 ZU3  H6    H  HCR6  0   0.255   5.0205  -4.3088  -1.0128
 ZU3  H8    H  HCR6  0   0.259   6.9650  -5.0113  -2.3565
 ZU3  H10   H  HCR6  0   0.259   9.0722  -3.7191  -2.2570
 ZU3  H1    H  HCR6  0   0.258   9.2246  -1.7238  -0.7997
 ZU3  H2    H  HCR6  0   0.255   7.2792  -1.0239   0.5425
 ZU3  HN21  H  HNH1  0   0.403   2.8389   0.3586  -1.3586
 ZU3  H23   H  HCH1  0   0.273   1.4162   1.4696   0.8873
 ZU3  H25   H  HCH2  0   0.259   0.7942   1.4271  -2.0971
 ZU3  H25A  H  HCH2  0   0.295  -0.1004   2.3370  -0.9006
 ZU3  HN27  H  HNH1  0   0.400   1.6795   3.8008  -0.6206
 ZU3  H76   H  HCH3  0   0.230   4.4093   4.1578  -4.0960
 ZU3  H76A  H  HCH3  0   0.226   5.4676   5.0859  -3.0372
 ZU3  H76B  H  HCH3  0   0.231   5.4767   3.3259  -2.9643
 ZU3  H78   H  HCH3  0   0.226   2.1584   5.7005  -1.4822
 ZU3  H78A  H  HCH3  0   0.239   3.5570   6.4194  -2.2607
 ZU3  H78B  H  HCH3  0   0.239   2.3991   5.4999  -3.2177
 ZU3  H80   H  HCH3  0   0.237   5.0109   3.4500  -0.4365
 ZU3  H80A  H  HCH3  0   0.239   5.0945   5.2040  -0.5910
 ZU3  H80B  H  HCH3  0   0.230   3.6971   4.4576   0.1720
 ZU3  HN33  H  HNH1  0   0.397  -0.4185   0.8549   1.8079
 ZU3  H37   H  HCH1  0   0.277  -1.8581  -1.4889   0.7514
 ZU3  H41   H  HCH2  0   0.235  -1.8442  -0.3956   3.5997
 ZU3  H41A  H  HCH2  0   0.232  -2.7093  -1.8141   3.0366
 ZU3  H51   H  HCH1  0   0.234   0.3187  -1.4706   3.1041
 ZU3  H53   H  HCH3  0   0.212  -1.5144  -3.2406   4.7932
 ZU3  H53A  H  HCH3  0   0.226   0.2391  -3.1302   4.9291
 ZU3  H53B  H  HCH3  0   0.223  -0.7637  -1.7429   5.3458
 ZU3  H55   H  HCH3  0   0.209  -1.3314  -3.8960   2.2601
 ZU3  H55A  H  HCH3  0   0.236  -0.2565  -2.9510   1.2219
 ZU3  H55B  H  HCH3  0   0.226   0.4093  -3.9011   2.5365
 ZU3  HN49  H  HNH1  0   0.393  -3.8887  -1.2272   0.1706
 ZU3  H57   H  HCH1  0   0.255  -5.0596   1.4589   0.2514
 ZU3  H59   H  HCH2  0   0.235  -5.4679  -1.0253  -1.4524
 ZU3  H59A  H  HCH2  0   0.261  -6.5509   0.3332  -1.5646
 ZU3  H61   H  HCR5  0   0.270  -4.9858   1.7639  -2.5497
 ZU3  H63   H  HCH2  0   0.236  -7.3131   0.5632   0.6393
 ZU3  H63A  H  HCH2  0   0.227  -6.6815  -1.0586   0.8352
 ZU3  HN69  H  HNR5  0   0.398  -1.6185  -0.5449  -2.3572
 ZU3  H71   H  HCH2  0   0.253  -2.9279  -1.3134  -4.3816
 ZU3  H71A  H  HCH2  0   0.232  -3.7466  -1.9735  -2.9684
 ZU3  H73   H  HCH2  0   0.254  -5.5357  -0.6027  -3.8766
 ZU3  H73A  H  HCH2  0   0.256  -4.3877   0.5617  -4.5342
 ZU3  H82   H  HCH2  0   0.267  -5.4175  -0.3488   2.8688
 ZU3  H82A  H  HCH2  0   0.266  -5.9178   1.2959   2.6520
 ZU3  H86   H  HCH3  0   0.270  -7.4339   1.4854   4.8517
 ZU3  H86A  H  HCH3  0   0.259  -8.0554  -0.0727   5.4105
 ZU3  H86B  H  HCH3  0   0.255  -6.3084   0.1823   5.1753

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
 ZU3  C1   C2    aromatic  1.388  0.020  1.388
 ZU3  C1   C10   aromatic  1.389  0.020  1.389
 ZU3  C2   C4    aromatic  1.392  0.020  1.392
 ZU3  C4   C6    aromatic  1.391  0.020  1.391
 ZU3  C4   C13   single    1.498  0.020  1.498
 ZU3  C6   C8    aromatic  1.389  0.020  1.389
 ZU3  C8   C10   aromatic  1.389  0.020  1.389
 ZU3  C13  O15   single    1.433  0.020  1.433
 ZU3  O15  C17   single    1.337  0.020  1.337
 ZU3  C17  O19   double    1.214  0.020  1.214
 ZU3  C17  N21   single    1.345  0.020  1.345
 ZU3  N21  C23   single    1.438  0.020  1.438
 ZU3  C23  C25   single    1.532  0.020  1.532
 ZU3  C23  C31   single    1.529  0.020  1.529
 ZU3  C25  N27   single    1.441  0.020  1.441
 ZU3  N27  C29   single    1.346  0.020  1.346
 ZU3  C29  O43   double    1.225  0.020  1.225
 ZU3  C29  C45   single    1.531  0.020  1.531
 ZU3  C31  N33   single    1.336  0.020  1.336
 ZU3  C31  O35   double    1.224  0.020  1.224
 ZU3  N33  C37   single    1.443  0.020  1.443
 ZU3  C37  C39   single    1.528  0.020  1.528
 ZU3  C37  C41   single    1.530  0.020  1.530
 ZU3  C39  O47   double    1.221  0.020  1.221
 ZU3  C39  N49   single    1.340  0.020  1.340
 ZU3  C41  C51   single    1.530  0.020  1.530
 ZU3  C45  C76   single    1.526  0.020  1.526
 ZU3  C45  C78   single    1.534  0.020  1.534
 ZU3  C45  C80   single    1.536  0.020  1.536
 ZU3  N49  C57   single    1.452  0.020  1.452
 ZU3  C51  C53   single    1.526  0.020  1.526
 ZU3  C51  C55   single    1.525  0.020  1.525
 ZU3  C57  C59   single    1.529  0.020  1.529
 ZU3  C57  C63   single    1.530  0.020  1.530
 ZU3  C59  C61   single    1.539  0.020  1.539
 ZU3  C61  C65   single    1.525  0.020  1.525
 ZU3  C61  C73   single    1.531  0.020  1.531
 ZU3  C63  C82   single    1.518  0.020  1.518
 ZU3  C65  O66   double    1.220  0.020  1.220
 ZU3  C65  N69   single    1.344  0.020  1.344
 ZU3  N69  C71   single    1.447  0.020  1.447
 ZU3  C71  C73   single    1.533  0.020  1.533
 ZU3  C82  C84   single    1.506  0.020  1.506
 ZU3  C84  C86   single    1.505  0.020  1.505
 ZU3  C84  O88   double    1.211  0.020  1.211
 ZU3  C1   H1    single    0.930  0.020  1.080
 ZU3  C2   H2    single    0.930  0.020  1.080
 ZU3  C6   H6    single    0.930  0.020  1.080
 ZU3  C8   H8    single    0.930  0.020  1.080
 ZU3  C10  H10   single    0.930  0.020  1.080
 ZU3  C13  H13   single    0.970  0.020  1.090
 ZU3  C13  H13A  single    0.970  0.020  1.090
 ZU3  N21  HN21  single    0.860  0.020  1.020
 ZU3  C23  H23   single    0.970  0.020  1.090
 ZU3  C25  H25   single    0.970  0.020  1.090
 ZU3  C25  H25A  single    0.970  0.020  1.090
 ZU3  N27  HN27  single    0.860  0.020  1.020
 ZU3  N33  HN33  single    0.860  0.020  1.020
 ZU3  C37  H37   single    0.970  0.020  1.090
 ZU3  C41  H41   single    0.970  0.020  1.090
 ZU3  C41  H41A  single    0.970  0.020  1.090
 ZU3  N49  HN49  single    0.860  0.020  1.020
 ZU3  C51  H51   single    0.970  0.020  1.090
 ZU3  C53  H53   single    0.970  0.020  1.090
 ZU3  C53  H53A  single    0.970  0.020  1.090
 ZU3  C53  H53B  single    0.970  0.020  1.090
 ZU3  C55  H55   single    0.970  0.020  1.090
 ZU3  C55  H55A  single    0.970  0.020  1.090
 ZU3  C55  H55B  single    0.970  0.020  1.090
 ZU3  C57  H57   single    0.970  0.020  1.090
 ZU3  C59  H59   single    0.970  0.020  1.090
 ZU3  C59  H59A  single    0.970  0.020  1.090
 ZU3  C61  H61   single    0.970  0.020  1.090
 ZU3  C63  H63   single    0.970  0.020  1.090
 ZU3  C63  H63A  single    0.970  0.020  1.090
 ZU3  N69  HN69  single    0.860  0.020  1.020
 ZU3  C71  H71   single    0.970  0.020  1.090
 ZU3  C71  H71A  single    0.970  0.020  1.090
 ZU3  C73  H73   single    0.970  0.020  1.090
 ZU3  C73  H73A  single    0.970  0.020  1.090
 ZU3  C76  H76   single    0.970  0.020  1.090
 ZU3  C76  H76A  single    0.970  0.020  1.090
 ZU3  C76  H76B  single    0.970  0.020  1.090
 ZU3  C78  H78   single    0.970  0.020  1.090
 ZU3  C78  H78A  single    0.970  0.020  1.090
 ZU3  C78  H78B  single    0.970  0.020  1.090
 ZU3  C80  H80   single    0.970  0.020  1.090
 ZU3  C80  H80A  single    0.970  0.020  1.090
 ZU3  C80  H80B  single    0.970  0.020  1.090
 ZU3  C82  H82   single    0.970  0.020  1.090
 ZU3  C82  H82A  single    0.970  0.020  1.090
 ZU3  C86  H86   single    0.970  0.020  1.090
 ZU3  C86  H86A  single    0.970  0.020  1.090
 ZU3  C86  H86B  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
 ZU3  N21   C17  O15   111.28  3.000
 ZU3  N21   C17  O19   124.41  3.000
 ZU3  O15   C17  O19   124.32  3.000
 ZU3  C13   O15  C17   116.74  3.000
 ZU3  H13A  C13  H13   108.09  3.000
 ZU3  H13A  C13  C4    110.76  3.000
 ZU3  H13   C13  C4    110.90  3.000
 ZU3  H13A  C13  O15   110.13  3.000
 ZU3  H13   C13  O15   110.00  3.000
 ZU3  C4    C13  O15   106.98  3.000
 ZU3  C2    C4   C6    119.09  3.000
 ZU3  C6    C4   C13   120.61  3.000
 ZU3  C2    C4   C13   120.29  3.000
 ZU3  H6    C6   C8    119.75  3.000
 ZU3  H6    C6   C4    119.70  3.000
 ZU3  C8    C6   C4    120.55  3.000
 ZU3  H8    C8   C10   120.10  3.000
 ZU3  H8    C8   C6    119.90  3.000
 ZU3  C10   C8   C6    120.00  3.000
 ZU3  H10   C10  C1    120.10  3.000
 ZU3  H10   C10  C8    120.07  3.000
 ZU3  C1    C10  C8    119.83  3.000
 ZU3  H1    C1   C2    119.87  3.000
 ZU3  H1    C1   C10   120.13  3.000
 ZU3  C2    C1   C10   120.00  3.000
 ZU3  H2    C2   C1    119.79  3.000
 ZU3  H2    C2   C4    119.67  3.000
 ZU3  C1    C2   C4    120.54  3.000
 ZU3  HN21  N21  C23   118.89  3.000
 ZU3  HN21  N21  C17   120.06  3.000
 ZU3  C23   N21  C17   120.49  3.000
 ZU3  H23   C23  C31   110.03  3.000
 ZU3  H23   C23  C25   108.10  3.000
 ZU3  C31   C23  C25   108.33  3.000
 ZU3  H23   C23  N21   109.81  3.000
 ZU3  C31   C23  N21   110.60  3.000
 ZU3  C25   C23  N21   109.92  3.000
 ZU3  H25A  C25  H25   106.82  3.000
 ZU3  H25A  C25  N27   108.74  3.000
 ZU3  H25   C25  N27   109.65  3.000
 ZU3  H25A  C25  C23   108.78  3.000
 ZU3  H25   C25  C23   109.92  3.000
 ZU3  N27   C25  C23   112.75  3.000
 ZU3  HN27  N27  C29   119.19  3.000
 ZU3  HN27  N27  C25   116.65  3.000
 ZU3  C29   N27  C25   124.11  3.000
 ZU3  C45   C29  O43   122.53  3.000
 ZU3  C45   C29  N27   115.60  3.000
 ZU3  O43   C29  N27   121.86  3.000
 ZU3  N33   C31  O35   124.69  3.000
 ZU3  O35   C31  C23   120.46  3.000
 ZU3  N33   C31  C23   114.83  3.000
 ZU3  C80   C45  C78   110.00  3.000
 ZU3  C80   C45  C76   109.25  3.000
 ZU3  C78   C45  C76   109.03  3.000
 ZU3  C80   C45  C29   108.54  3.000
 ZU3  C78   C45  C29   110.39  3.000
 ZU3  C76   C45  C29   109.61  3.000
 ZU3  H76B  C76  H76A  107.79  3.000
 ZU3  H76B  C76  H76   108.05  3.000
 ZU3  H76A  C76  H76   107.72  3.000
 ZU3  H76B  C76  C45   112.08  3.000
 ZU3  H76A  C76  C45   109.19  3.000
 ZU3  H76   C76  C45   111.83  3.000
 ZU3  H78B  C78  H78A  107.60  3.000
 ZU3  H78B  C78  H78   107.80  3.000
 ZU3  H78A  C78  H78   107.03  3.000
 ZU3  H78B  C78  C45   111.38  3.000
 ZU3  H78A  C78  C45   109.69  3.000
 ZU3  H78   C78  C45   113.09  3.000
 ZU3  H80B  C80  H80A  107.37  3.000
 ZU3  H80B  C80  H80   107.85  3.000
 ZU3  H80A  C80  H80   107.73  3.000
 ZU3  H80B  C80  C45   112.58  3.000
 ZU3  H80A  C80  C45   109.77  3.000
 ZU3  H80   C80  C45   111.34  3.000
 ZU3  HN33  N33  C37   117.05  3.000
 ZU3  HN33  N33  C31   118.64  3.000
 ZU3  C37   N33  C31   124.28  3.000
 ZU3  H37   C37  C41   109.44  3.000
 ZU3  H37   C37  C39   110.26  3.000
 ZU3  C41   C37  C39   109.86  3.000
 ZU3  H37   C37  N33   107.00  3.000
 ZU3  C41   C37  N33   111.50  3.000
 ZU3  C39   C37  N33   108.74  3.000
 ZU3  N49   C39  O47   124.57  3.000
 ZU3  N49   C39  C37   114.70  3.000
 ZU3  O47   C39  C37   120.71  3.000
 ZU3  H41A  C41  H41   106.41  3.000
 ZU3  H41A  C41  C51   109.42  3.000
 ZU3  H41   C41  C51   109.24  3.000
 ZU3  H41A  C41  C37   107.74  3.000
 ZU3  H41   C41  C37   109.02  3.000
 ZU3  C51   C41  C37   114.67  3.000
 ZU3  H51   C51  C55   107.80  3.000
 ZU3  H51   C51  C53   108.11  3.000
 ZU3  C55   C51  C53   110.67  3.000
 ZU3  H51   C51  C41   108.19  3.000
 ZU3  C55   C51  C41   112.50  3.000
 ZU3  C53   C51  C41   109.44  3.000
 ZU3  H53B  C53  H53A  107.63  3.000
 ZU3  H53B  C53  H53   107.71  3.000
 ZU3  H53A  C53  H53   107.56  3.000
 ZU3  H53B  C53  C51   111.55  3.000
 ZU3  H53A  C53  C51   111.10  3.000
 ZU3  H53   C53  C51   111.10  3.000
 ZU3  H55B  C55  H55A  107.00  3.000
 ZU3  H55B  C55  H55   107.61  3.000
 ZU3  H55A  C55  H55   108.18  3.000
 ZU3  H55B  C55  C51   110.65  3.000
 ZU3  H55A  C55  C51   112.19  3.000
 ZU3  H55   C55  C51   111.01  3.000
 ZU3  HN49  N49  C57   116.91  3.000
 ZU3  HN49  N49  C39   117.62  3.000
 ZU3  C57   N49  C39   125.17  3.000
 ZU3  H57   C57  C63   108.90  3.000
 ZU3  H57   C57  C59   109.90  3.000
 ZU3  C63   C57  C59   110.23  3.000
 ZU3  H57   C57  N49   107.20  3.000
 ZU3  C63   C57  N49   111.88  3.000
 ZU3  C59   C57  N49   108.68  3.000
 ZU3  H59A  C59  H59   105.43  3.000
 ZU3  H59A  C59  C61   106.90  3.000
 ZU3  H59   C59  C61   109.77  3.000
 ZU3  H59A  C59  C57   108.68  3.000
 ZU3  H59   C59  C57   107.91  3.000
 ZU3  C61   C59  C57   117.50  3.000
 ZU3  H61   C61  C73   112.71  3.000
 ZU3  H61   C61  C65   109.15  3.000
 ZU3  C73   C61  C65   101.91  3.000
 ZU3  H61   C61  C59   109.03  3.000
 ZU3  C73   C61  C59   110.49  3.000
 ZU3  C65   C61  C59   113.47  3.000
 ZU3  H63A  C63  H63   106.42  3.000
 ZU3  H63A  C63  C82   110.00  3.000
 ZU3  H63   C63  C82   109.79  3.000
 ZU3  H63A  C63  C57   109.31  3.000
 ZU3  H63   C63  C57   107.85  3.000
 ZU3  C82   C63  C57   113.22  3.000
 ZU3  N69   C65  O66   126.18  3.000
 ZU3  N69   C65  C61   107.31  3.000
 ZU3  O66   C65  C61   126.51  3.000
 ZU3  HN69  N69  C71   123.50  3.000
 ZU3  HN69  N69  C65   121.61  3.000
 ZU3  C71   N69  C65   114.47  3.000
 ZU3  H71A  C71  H71   107.54  3.000
 ZU3  H71A  C71  C73   112.17  3.000
 ZU3  H71   C71  C73   112.36  3.000
 ZU3  H71A  C71  N69   111.61  3.000
 ZU3  H71   C71  N69   111.18  3.000
 ZU3  C73   C71  N69   102.01  3.000
 ZU3  H73A  C73  H73   107.80  3.000
 ZU3  H73A  C73  C71   109.72  3.000
 ZU3  H73   C73  C71   112.42  3.000
 ZU3  H73A  C73  C61   110.29  3.000
 ZU3  H73   C73  C61   113.27  3.000
 ZU3  C71   C73  C61   103.30  3.000
 ZU3  H82A  C82  H82   104.54  3.000
 ZU3  H82A  C82  C84   108.27  3.000
 ZU3  H82   C82  C84   106.57  3.000
 ZU3  H82A  C82  C63   111.21  3.000
 ZU3  H82   C82  C63   110.85  3.000
 ZU3  C84   C82  C63   114.80  3.000
 ZU3  O88   C84  C86   122.00  3.000
 ZU3  O88   C84  C82   122.47  3.000
 ZU3  C86   C84  C82   115.52  3.000
 ZU3  H86B  C86  H86A  109.70  3.000
 ZU3  H86B  C86  H86   106.74  3.000
 ZU3  H86A  C86  H86   108.32  3.000
 ZU3  H86B  C86  C84   111.52  3.000
 ZU3  H86A  C86  C84   111.58  3.000
 ZU3  H86   C86  C84   108.81  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
 ZU3  CONST_01  C10   C1   C2   C4      0.00   0.0  0
 ZU3  CONST_02  C10   C8   C6   C4      0.00   0.0  0
 ZU3  CONST_03  C1    C2   C4   C6      0.00   0.0  0
 ZU3  CONST_04  C1    C10  C8   C6      0.00   0.0  0
 ZU3  CONST_05  C2    C4   C6   C8      0.00   0.0  0
 ZU3  CONST_06  C2    C1   C10  C8      0.00   0.0  0
 ZU3  CONST_07  C71   N69  C65  C61     0.00   0.0  0
 ZU3  CONST_08  C1    C2   C4   C13   180.00   0.0  0
 ZU3  CONST_09  C8    C6   C4   C13   180.00   0.0  0
 ZU3  CONST_10  C71   N69  C65  O66   180.00   0.0  0
 ZU3  CONST_11  H1    C1   C2   C4    180.00   0.0  0
 ZU3  CONST_12  H8    C8   C6   C4    180.00   0.0  0
 ZU3  CONST_13  H2    C2   C4   C6    180.00   0.0  0
 ZU3  CONST_14  H10   C10  C8   C6    180.00   0.0  0
 ZU3  CONST_15  H6    C6   C8   C10   180.00   0.0  0
 ZU3  CONST_16  HN69  N69  C65  C61   180.00   0.0  0
 ZU3  CONST_17  C37   N33  C31  C23   180.00   0.0  0
 ZU3  CONST_18  O43   C29  N27  C25     0.00   0.0  0
 ZU3  CONST_19  C45   C29  N27  C25   180.00   0.0  0
 ZU3  CONST_20  C37   N33  C31  O35     0.00   0.0  0
 ZU3  CONST_21  C57   N49  C39  C37   180.00   0.0  0
 ZU3  CONST_22  C57   N49  C39  O47     0.00   0.0  0
 ZU3  CONST_23  HN33  N33  C31  C23     0.00   0.0  0
 ZU3  CONST_24  HN27  N27  C29  O43   180.00   0.0  0
 ZU3  CONST_25  HN49  N49  C39  C37     0.00   0.0  0
 ZU3  Var_01    N69   C71  C73  C61   -29.99  30.0  1
 ZU3  Var_02    C73   C71  N69  C65    16.94  30.0  1
 ZU3  Var_03    C2    C4   C13  O15    85.75  30.0  3
 ZU3  Var_04    C4    C13  O15  C17  -177.15  30.0  1
 ZU3  Var_05    C23   N21  C17  O19    -4.40  30.0  2
 ZU3  Var_06    N21   C17  O15  C13  -179.85  30.0  3
 ZU3  Var_07    C29   N27  C25  C23    91.94  30.0  3
 ZU3  Var_08    C76   C45  C29  N27  -175.25  30.0  3
 ZU3  Var_09    C53   C51  C41  C37   179.55  30.0  3
 ZU3  Var_10    C84   C82  C63  C57   175.80  30.0  3
 ZU3  Var_11    C86   C84  C82  C63  -172.69  30.0  3
 ZU3  Var_12    H76   C76  C45  C29    61.65  30.0  3
 ZU3  Var_13    H78   C78  C45  C29    63.41  30.0  3
 ZU3  Var_14    H80   C80  C45  C29    57.87  30.0  3
 ZU3  Var_15    H53   C53  C51  C41    64.90  30.0  3
 ZU3  Var_16    H55   C55  C51  C41   -57.25  30.0  3
 ZU3  Var_17    H86   C86  C84  C82    77.09  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
 ZU3  chir_01  C23  N21  C25  C31  negativ
 ZU3  chir_02  C37  N33  C39  C41  positiv
 ZU3  chir_03  C57  N49  C59  C63  negativ
 ZU3  chir_04  C61  C73  C65  C59  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
 ZU3  plan-1  C17   0.020
 ZU3  plan-1  O19   0.020
 ZU3  plan-1  O15   0.020
 ZU3  plan-1  N21   0.020
 ZU3  plan-2  C13   0.020
 ZU3  plan-2  C4    0.020
 ZU3  plan-2  C6    0.020
 ZU3  plan-2  C8    0.020
 ZU3  plan-2  C10   0.020
 ZU3  plan-2  C1    0.020
 ZU3  plan-2  C2    0.020
 ZU3  plan-2  H6    0.020
 ZU3  plan-2  H8    0.020
 ZU3  plan-2  H10   0.020
 ZU3  plan-2  H1    0.020
 ZU3  plan-2  H2    0.020
 ZU3  plan-3  C23   0.020
 ZU3  plan-3  C31   0.020
 ZU3  plan-3  O35   0.020
 ZU3  plan-3  N33   0.020
 ZU3  plan-3  C37   0.020
 ZU3  plan-3  HN33  0.020
 ZU3  plan-4  C37   0.020
 ZU3  plan-4  C39   0.020
 ZU3  plan-4  O47   0.020
 ZU3  plan-4  N49   0.020
 ZU3  plan-4  C57   0.020
 ZU3  plan-4  HN49  0.020
 ZU3  plan-5  C25   0.020
 ZU3  plan-5  N27   0.020
 ZU3  plan-5  C29   0.020
 ZU3  plan-5  O43   0.020
 ZU3  plan-5  C45   0.020
 ZU3  plan-5  HN27  0.020
 ZU3  plan-6  C82   0.020
 ZU3  plan-6  C84   0.020
 ZU3  plan-6  C86   0.020
 ZU3  plan-6  O88   0.020
 ZU3  plan-7  C61   0.020
 ZU3  plan-7  C65   0.020
 ZU3  plan-7  O66   0.020
 ZU3  plan-7  N69   0.020
 ZU3  plan-7  C71   0.020
 ZU3  plan-7  HN69  0.020

