# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 07:57:26 2022
#   Inital geometry file: a 183 line input string
#   Ligand name: (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N)C2(C)C)C(C)(C)C
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 I1Z  I1Z  "(1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide"
  ligand  80  36  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_I1Z
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
 I1Z  C5   C  CH2   0  -0.468  -15.1430  -40.7009  -17.3152
 I1Z  C3   C  CH2   0  -0.424  -14.0266  -39.9273  -15.1212
 I1Z  C6   C  CH2   0  -0.266  -15.8855  -41.9936  -17.6596
 I1Z  C12  C  CR15  0  -0.188   -9.9109  -40.1880  -17.3333
 I1Z  C8   C  CR5   0   0.567  -15.1267  -42.1888  -15.4426
 I1Z  C15  C  CH1   0  -0.157  -10.4809  -43.7400  -18.6277
 I1Z  C16  C  CT    0  -0.101  -11.9037  -44.0707  -19.1542
 I1Z  C18  C  CH3   0  -0.668  -12.4903  -42.8275  -19.8266
 I1Z  C17  C  CH3   0  -0.666  -12.8646  -44.5419  -18.0605
 I1Z  C19  C  CH3   0  -0.636  -11.7714  -45.1782  -20.2025
 I1Z  C23  C  CT    0   0.103   -6.7351  -46.3980  -16.8045
 I1Z  C24  C  CH3   0  -0.639   -6.2129  -47.0542  -18.0840
 I1Z  C25  C  CH3   0  -0.674   -6.7795  -47.4428  -15.6902
 I1Z  C26  C  CH3   0  -0.642   -5.8126  -45.2582  -16.3696
 I1Z  O27  O  O     0  -0.531   -7.7802  -44.3267  -18.5575
 I1Z  C1   C  C1    0  -0.005  -12.9588  -37.7180  -14.7414
 I1Z  C2   C  CH1   0  -0.159  -13.1018  -38.8577  -15.7144
 I1Z  C29  C  CH2   0  -0.290   -9.2777  -41.1563  -19.4827
 I1Z  C30  C  CR15  0  -0.262   -8.6079  -39.8123  -19.3621
 I1Z  C31  C  CT    0   0.000   -7.5695  -39.6034  -18.2959
 I1Z  C32  C  CH3   0  -0.657   -6.6279  -38.4438  -18.5306
 I1Z  C33  C  CH3   0  -0.688   -6.9073  -40.7562  -17.5778
 I1Z  C34  C  CR15  0  -0.274   -8.9990  -39.2123  -18.0428
 I1Z  C4   C  CR15  0  -0.435  -14.3181  -41.0672  -16.0815
 I1Z  N10  N  NH1   0  -0.637  -11.7881  -39.3898  -16.0176
 I1Z  N13  N  NR5   0  -0.474   -9.9100  -41.3718  -18.1817
 I1Z  N20  N  NH1   0  -0.681   -9.8976  -44.8580  -17.9270
 I1Z  N22  N  NH1   0  -0.694   -8.1151  -45.9313  -16.9710
 I1Z  N7   N  NR15  0  -0.630  -15.9852  -42.6443  -16.3708
 I1Z  O9   O  O     0  -0.485  -15.0053  -42.6106  -14.3046
 I1Z  H1   H  HCH2  0   0.256  -14.5405  -40.3381  -18.1449
 I1Z  H2   H  HCH2  0   0.244  -15.8639  -39.9191  -17.0603
 I1Z  H3   H  HCH2  0   0.245  -13.5781  -40.3205  -14.2042
 I1Z  H4   H  HCH2  0   0.251  -14.9652  -39.4456  -14.8317
 I1Z  H5   H  HCH2  0   0.250  -16.8718  -41.8102  -18.0852
 I1Z  H6   H  HCH2  0   0.239  -15.3232  -42.6067  -18.3698
 I1Z  H7   H  HCR5  0   0.277   -9.5380  -40.4438  -16.3368
 I1Z  H8   H  HCH1  0   0.274   -9.8713  -43.5611  -19.5121
 I1Z  H9   H  HCH3  0   0.240  -12.6663  -42.0147  -19.1197
 I1Z  H10  H  HCH3  0   0.234  -11.8395  -42.4516  -20.6191
 I1Z  H11  H  HCH3  0   0.238  -13.4508  -43.0724  -20.2829
 I1Z  H12  H  HCH3  0   0.246  -13.0168  -43.7896  -17.2889
 I1Z  H13  H  HCH3  0   0.230  -13.8373  -44.7618  -18.5050
 I1Z  H14  H  HCH3  0   0.225  -12.5271  -45.4606  -17.5766
 I1Z  H15  H  HCH3  0   0.230  -11.3702  -46.0969  -19.7735
 I1Z  H16  H  HCH3  0   0.228  -12.7497  -45.4098  -20.6273
 I1Z  H17  H  HCH3  0   0.225  -11.1169  -44.8746  -21.0225
 I1Z  H18  H  HCH3  0   0.222   -5.2066  -47.4453  -17.9240
 I1Z  H19  H  HCH3  0   0.223   -6.8517  -47.8880  -18.3811
 I1Z  H20  H  HCH3  0   0.234   -6.1679  -46.3460  -18.9096
 I1Z  H21  H  HCH3  0   0.236   -7.1412  -47.0095  -14.7557
 I1Z  H22  H  HCH3  0   0.234   -7.4300  -48.2791  -15.9556
 I1Z  H23  H  HCH3  0   0.239   -5.7818  -47.8425  -15.5114
 I1Z  H24  H  HCH3  0   0.224   -6.1879  -44.7817  -15.4625
 I1Z  H25  H  HCH3  0   0.221   -4.8186  -45.6522  -16.1523
 I1Z  H26  H  HCH3  0   0.238   -5.7088  -44.4958  -17.1390
 I1Z  H27  H  H     0   0.230  -12.3230  -37.9263  -13.8745
 I1Z  H28  H  HCH1  0   0.275  -13.5292  -38.4634  -16.6360
 I1Z  H29  H  HCH2  0   0.259  -10.0167  -41.1296  -20.2862
 I1Z  H30  H  HCH2  0   0.259   -8.5680  -41.9567  -19.6977
 I1Z  H31  H  HCR5  0   0.263   -8.5632  -39.2076  -20.2600
 I1Z  H32  H  HCH3  0   0.229   -6.2384  -38.0616  -17.5849
 I1Z  H33  H  HCH3  0   0.229   -5.7765  -38.7545  -19.1394
 I1Z  H34  H  HCH3  0   0.229   -7.1206  -37.6176  -19.0452
 I1Z  H35  H  HCH3  0   0.231   -6.5845  -40.4438  -16.5828
 I1Z  H36  H  HCH3  0   0.241   -7.5405  -41.6328  -17.4588
 I1Z  H37  H  HCH3  0   0.232   -6.0174  -41.0729  -18.1254
 I1Z  H38  H  HCR5  0   0.270   -9.2314  -38.1575  -17.9504
 I1Z  H39  H  HCR5  0   0.294  -13.3721  -41.5283  -16.3936
 I1Z  H40  H  HNH1  0   0.404  -11.2338  -39.7199  -15.2415
 I1Z  H41  H  HNH1  0   0.390  -10.4369  -45.2275  -17.1590
 I1Z  H42  H  HNH1  0   0.390   -8.8225  -46.5131  -16.5496
 I1Z  H43  H  H     0   0.348  -13.3803  -35.9852  -14.1533
 I1Z  H44  H  HNR5  0   0.394  -16.5492  -43.4661  -16.2183
 I1Z  N36  N  N     0  -0.533  -13.5657  -36.6272  -14.9195
 I1Z  C11  C  C     0   0.578  -11.3252  -39.6109  -17.2577
 I1Z  C14  C  C     0   0.570  -10.4555  -42.5106  -17.7181
 I1Z  O35  O  O     0  -0.478  -11.9433  -39.3577  -18.2797
 I1Z  C21  C  C     0   0.750   -8.5337  -44.9964  -17.8576
 I1Z  O28  O  O     0  -0.492  -10.9103  -42.5751  -16.5807

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
 I1Z  C19  C16  single  1.531  0.020  1.531
 I1Z  C18  C16  single  1.530  0.020  1.530
 I1Z  C29  C30  single  1.506  0.020  1.506
 I1Z  C29  N13  single  1.463  0.020  1.463
 I1Z  O27  C21  double  1.227  0.020  1.227
 I1Z  C16  C15  single  1.553  0.020  1.553
 I1Z  C16  C17  single  1.530  0.020  1.530
 I1Z  C30  C31  single  1.503  0.020  1.503
 I1Z  C30  C34  single  1.501  0.020  1.501
 I1Z  C15  N20  single  1.443  0.020  1.443
 I1Z  C15  C14  single  1.530  0.020  1.530
 I1Z  C24  C23  single  1.530  0.020  1.530
 I1Z  O35  C11  double  1.221  0.020  1.221
 I1Z  C21  N20  single  1.373  0.020  1.373
 I1Z  C21  N22  single  1.355  0.020  1.355
 I1Z  N13  C14  single  1.345  0.020  1.345
 I1Z  N13  C12  single  1.456  0.020  1.456
 I1Z  C32  C31  single  1.512  0.020  1.512
 I1Z  C31  C34  single  1.503  0.020  1.503
 I1Z  C31  C33  single  1.511  0.020  1.511
 I1Z  C34  C12  single  1.512  0.020  1.512
 I1Z  C14  O28  double  1.227  0.020  1.227
 I1Z  C11  C12  single  1.529  0.020  1.529
 I1Z  C11  N10  single  1.342  0.020  1.342
 I1Z  C23  N22  single  1.466  0.020  1.466
 I1Z  C23  C26  single  1.529  0.020  1.529
 I1Z  C23  C25  single  1.528  0.020  1.528
 I1Z  C5   C6   single  1.530  0.020  1.530
 I1Z  C5   C4   single  1.529  0.020  1.529
 I1Z  C6   N7   single  1.447  0.020  1.447
 I1Z  C2   N10  single  1.449  0.020  1.449
 I1Z  C2   C1   single  1.505  0.020  1.505
 I1Z  C2   C3   single  1.533  0.020  1.533
 I1Z  N36  C1   double  1.261  0.020  1.261
 I1Z  C4   C3   single  1.519  0.020  1.519
 I1Z  C4   C8   single  1.523  0.020  1.523
 I1Z  N7   C8   single  1.344  0.020  1.344
 I1Z  C8   O9   double  1.220  0.020  1.220
 I1Z  C5   H1   single  0.970  0.020  1.090
 I1Z  C5   H2   single  0.970  0.020  1.090
 I1Z  C3   H3   single  0.970  0.020  1.090
 I1Z  C3   H4   single  0.970  0.020  1.090
 I1Z  C6   H5   single  0.970  0.020  1.090
 I1Z  C6   H6   single  0.970  0.020  1.090
 I1Z  C12  H7   single  0.970  0.020  1.090
 I1Z  C15  H8   single  0.970  0.020  1.090
 I1Z  C18  H9   single  0.970  0.020  1.090
 I1Z  C18  H10  single  0.970  0.020  1.090
 I1Z  C18  H11  single  0.970  0.020  1.090
 I1Z  C17  H12  single  0.970  0.020  1.090
 I1Z  C17  H13  single  0.970  0.020  1.090
 I1Z  C17  H14  single  0.970  0.020  1.090
 I1Z  C19  H15  single  0.970  0.020  1.090
 I1Z  C19  H16  single  0.970  0.020  1.090
 I1Z  C19  H17  single  0.970  0.020  1.090
 I1Z  C24  H18  single  0.970  0.020  1.090
 I1Z  C24  H19  single  0.970  0.020  1.090
 I1Z  C24  H20  single  0.970  0.020  1.090
 I1Z  C25  H21  single  0.970  0.020  1.090
 I1Z  C25  H22  single  0.970  0.020  1.090
 I1Z  C25  H23  single  0.970  0.020  1.090
 I1Z  C26  H24  single  0.970  0.020  1.090
 I1Z  C26  H25  single  0.970  0.020  1.090
 I1Z  C26  H26  single  0.970  0.020  1.090
 I1Z  C1   H27  single  0.930  0.020  1.080
 I1Z  C2   H28  single  0.970  0.020  1.090
 I1Z  C29  H29  single  0.970  0.020  1.090
 I1Z  C29  H30  single  0.970  0.020  1.090
 I1Z  C30  H31  single  0.970  0.020  1.090
 I1Z  C32  H32  single  0.970  0.020  1.090
 I1Z  C32  H33  single  0.970  0.020  1.090
 I1Z  C32  H34  single  0.970  0.020  1.090
 I1Z  C33  H35  single  0.970  0.020  1.090
 I1Z  C33  H36  single  0.970  0.020  1.090
 I1Z  C33  H37  single  0.970  0.020  1.090
 I1Z  C34  H38  single  0.970  0.020  1.090
 I1Z  C4   H39  single  0.970  0.020  1.090
 I1Z  N10  H40  single  0.860  0.020  1.020
 I1Z  N20  H41  single  0.890  0.020  1.040
 I1Z  N22  H42  single  0.860  0.020  1.020
 I1Z  N36  H43  single  0.890  0.020  1.040
 I1Z  N7   H44  single  0.860  0.020  1.020

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
 I1Z  H2   C5   H1   107.73  3.000
 I1Z  H2   C5   C4   109.81  3.000
 I1Z  H1   C5   C4   113.37  3.000
 I1Z  H2   C5   C6   109.67  3.000
 I1Z  H1   C5   C6   112.27  3.000
 I1Z  C4   C5   C6   103.95  3.000
 I1Z  H4   C3   H3   106.75  3.000
 I1Z  H4   C3   C4   109.46  3.000
 I1Z  H3   C3   C4   109.81  3.000
 I1Z  H4   C3   C2   108.22  3.000
 I1Z  H3   C3   C2   109.13  3.000
 I1Z  C4   C3   C2   113.25  3.000
 I1Z  H6   C6   H5   107.82  3.000
 I1Z  H6   C6   N7   111.20  3.000
 I1Z  H5   C6   N7   111.17  3.000
 I1Z  H6   C6   C5   111.73  3.000
 I1Z  H5   C6   C5   112.64  3.000
 I1Z  N7   C6   C5   102.29  3.000
 I1Z  H7   C12  N13  109.90  3.000
 I1Z  H7   C12  C34  111.87  3.000
 I1Z  N13  C12  C34  104.52  3.000
 I1Z  H7   C12  C11  111.00  3.000
 I1Z  C34  C12  C11  109.71  3.000
 I1Z  N13  C12  C11  109.64  3.000
 I1Z  O9   C8   N7   126.21  3.000
 I1Z  O9   C8   C4   126.38  3.000
 I1Z  N7   C8   C4   107.40  3.000
 I1Z  H8   C15  N20  107.19  3.000
 I1Z  H8   C15  C14  109.98  3.000
 I1Z  N20  C15  C14  109.11  3.000
 I1Z  H8   C15  C16  105.82  3.000
 I1Z  C14  C15  C16  112.83  3.000
 I1Z  N20  C15  C16  111.73  3.000
 I1Z  C19  C16  C17  108.72  3.000
 I1Z  C17  C16  C18  108.88  3.000
 I1Z  C19  C16  C18  108.66  3.000
 I1Z  C17  C16  C15  113.50  3.000
 I1Z  C18  C16  C15  109.10  3.000
 I1Z  C19  C16  C15  107.88  3.000
 I1Z  H11  C18  H10  107.35  3.000
 I1Z  H11  C18  H9   107.22  3.000
 I1Z  H10  C18  H9   108.04  3.000
 I1Z  H11  C18  C16  109.81  3.000
 I1Z  H10  C18  C16  111.72  3.000
 I1Z  H9   C18  C16  112.47  3.000
 I1Z  H14  C17  H13  106.64  3.000
 I1Z  H14  C17  H12  108.09  3.000
 I1Z  H13  C17  H12  107.65  3.000
 I1Z  H14  C17  C16  112.45  3.000
 I1Z  H13  C17  C16  109.30  3.000
 I1Z  H12  C17  C16  112.44  3.000
 I1Z  H17  C19  H16  107.69  3.000
 I1Z  H17  C19  H15  108.00  3.000
 I1Z  H16  C19  H15  107.70  3.000
 I1Z  H17  C19  C16  111.40  3.000
 I1Z  H16  C19  C16  110.04  3.000
 I1Z  H15  C19  C16  111.84  3.000
 I1Z  N22  C23  C26  111.27  3.000
 I1Z  C26  C23  C25  108.65  3.000
 I1Z  N22  C23  C25  105.85  3.000
 I1Z  C25  C23  C24  109.06  3.000
 I1Z  C26  C23  C24  110.59  3.000
 I1Z  N22  C23  C24  111.27  3.000
 I1Z  H20  C24  H19  108.34  3.000
 I1Z  H20  C24  H18  107.83  3.000
 I1Z  H19  C24  H18  107.81  3.000
 I1Z  H20  C24  C23  111.67  3.000
 I1Z  H19  C24  C23  110.82  3.000
 I1Z  H18  C24  C23  110.23  3.000
 I1Z  H23  C25  H22  107.72  3.000
 I1Z  H23  C25  H21  107.97  3.000
 I1Z  H22  C25  H21  108.33  3.000
 I1Z  H23  C25  C23  110.11  3.000
 I1Z  H22  C25  C23  111.32  3.000
 I1Z  H21  C25  C23  111.25  3.000
 I1Z  H26  C26  H25  107.88  3.000
 I1Z  H26  C26  H24  108.35  3.000
 I1Z  H25  C26  H24  107.78  3.000
 I1Z  H26  C26  C23  112.25  3.000
 I1Z  H25  C26  C23  109.69  3.000
 I1Z  H24  C26  C23  110.75  3.000
 I1Z  H27  C1   N36  123.77  3.000
 I1Z  H27  C1   C2   115.01  3.000
 I1Z  N36  C1   C2   121.20  3.000
 I1Z  H28  C2   N10  108.14  3.000
 I1Z  H28  C2   C1   108.05  3.000
 I1Z  N10  C2   C1   109.09  3.000
 I1Z  H28  C2   C3   110.06  3.000
 I1Z  C1   C2   C3   109.60  3.000
 I1Z  N10  C2   C3   111.81  3.000
 I1Z  H30  C29  H29  108.25  3.000
 I1Z  H30  C29  N13  110.39  3.000
 I1Z  H29  C29  N13  111.44  3.000
 I1Z  H30  C29  C30  112.40  3.000
 I1Z  H29  C29  C30  109.76  3.000
 I1Z  N13  C29  C30  104.62  3.000
 I1Z  H31  C30  C34  121.06  3.000
 I1Z  H31  C30  C31  118.80  3.000
 I1Z  C34  C30  C31   60.06  3.000
 I1Z  H31  C30  C29  116.74  3.000
 I1Z  C34  C30  C29  108.13  3.000
 I1Z  C31  C30  C29  119.21  3.000
 I1Z  C34  C31  C33  122.35  3.000
 I1Z  C33  C31  C32  112.70  3.000
 I1Z  C34  C31  C32  114.75  3.000
 I1Z  C33  C31  C30  122.27  3.000
 I1Z  C34  C31  C30   59.91  3.000
 I1Z  C32  C31  C30  115.26  3.000
 I1Z  H34  C32  H33  107.74  3.000
 I1Z  H34  C32  H32  107.73  3.000
 I1Z  H33  C32  H32  107.72  3.000
 I1Z  H34  C32  C31  111.88  3.000
 I1Z  H33  C32  C31  110.73  3.000
 I1Z  H32  C32  C31  110.86  3.000
 I1Z  H37  C33  H36  107.19  3.000
 I1Z  H37  C33  H35  107.41  3.000
 I1Z  H36  C33  H35  107.63  3.000
 I1Z  H37  C33  C31  109.89  3.000
 I1Z  H36  C33  C31  114.31  3.000
 I1Z  H35  C33  C31  110.15  3.000
 I1Z  H38  C34  C31  118.12  3.000
 I1Z  H38  C34  C30  121.31  3.000
 I1Z  C31  C34  C30   60.03  3.000
 I1Z  H38  C34  C12  117.29  3.000
 I1Z  C31  C34  C12  118.98  3.000
 I1Z  C30  C34  C12  108.15  3.000
 I1Z  H39  C4   C8   105.51  3.000
 I1Z  H39  C4   C3   109.25  3.000
 I1Z  C8   C4   C3   112.91  3.000
 I1Z  H39  C4   C5   109.65  3.000
 I1Z  C8   C4   C5   103.21  3.000
 I1Z  C3   C4   C5   115.73  3.000
 I1Z  H40  N10  C2   117.19  3.000
 I1Z  H40  N10  C11  117.85  3.000
 I1Z  C2   N10  C11  124.51  3.000
 I1Z  C29  N13  C14  127.35  3.000
 I1Z  C14  N13  C12  119.15  3.000
 I1Z  C29  N13  C12  113.50  3.000
 I1Z  H41  N20  C21  117.13  3.000
 I1Z  H41  N20  C15  115.95  3.000
 I1Z  C21  N20  C15  120.29  3.000
 I1Z  H42  N22  C21  117.06  3.000
 I1Z  H42  N22  C23  115.42  3.000
 I1Z  C21  N22  C23  125.79  3.000
 I1Z  H44  N7   C8   121.95  3.000
 I1Z  H44  N7   C6   122.66  3.000
 I1Z  C8   N7   C6   114.75  3.000
 I1Z  H43  N36  C1   110.62  3.000
 I1Z  O35  C11  N10  124.38  3.000
 I1Z  N10  C11  C12  115.27  3.000
 I1Z  O35  C11  C12  120.33  3.000
 I1Z  O28  C14  N13  120.96  3.000
 I1Z  O28  C14  C15  120.20  3.000
 I1Z  N13  C14  C15  118.83  3.000
 I1Z  N22  C21  N20  114.18  3.000
 I1Z  N22  C21  O27  124.07  3.000
 I1Z  N20  C21  O27  121.75  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
 I1Z  CONST_01  C4   C8   N7   C6      0.00   0.0  0
 I1Z  CONST_02  O9   C8   N7   C6    180.00   0.0  0
 I1Z  CONST_03  H44  N7   C8   C4    180.00   0.0  0
 I1Z  CONST_04  C15  C14  N13  C12   180.00   0.0  0
 I1Z  CONST_05  O28  C14  N13  C12     0.00   0.0  0
 I1Z  CONST_06  C29  N13  C14  C15     0.00   0.0  0
 I1Z  CONST_07  O28  C14  N13  C29   180.00   0.0  0
 I1Z  CONST_08  H44  N7   C8   O9      0.00   0.0  0
 I1Z  CONST_09  C2   N10  C11  C12   180.00   0.0  0
 I1Z  CONST_10  H40  N10  C11  C12     0.00   0.0  0
 I1Z  CONST_11  O27  C21  N20  C15     0.00   0.0  0
 I1Z  CONST_12  O27  C21  N22  C23     0.00   0.0  0
 I1Z  CONST_13  O35  C11  N10  C2      0.00   0.0  0
 I1Z  CONST_14  N22  C21  N20  C15   180.00   0.0  0
 I1Z  CONST_15  N20  C21  N22  C23   180.00   0.0  0
 I1Z  CONST_17  H42  N22  C21  O27   180.00   0.0  0
 I1Z  CONST_18  H40  N10  C11  O35   180.00   0.0  0
 I1Z  CONST_19  H42  N22  C21  N20     0.00   0.0  0
 I1Z  Var_01    C8   N7   C6   C5    -18.60  30.0  1
 I1Z  Var_02    C30  C29  N13  C12    10.62  30.0  1
 I1Z  Var_03    C29  C30  C34  C12     0.29  30.0  1
 I1Z  Var_04    C31  C30  C34  C12  -113.55  30.0  1
 I1Z  Var_05    C34  C31  C30  C29   -95.13  30.0  1
 I1Z  Var_06    N13  C29  C30  C31    58.99  30.0  1
 I1Z  Var_07    N13  C29  C30  C34    -6.27  30.0  1
 I1Z  Var_08    N7   C6   C5   C4     27.56  30.0  1
 I1Z  Var_09    C32  C31  C34  C12  -158.72  30.0  1
 I1Z  Var_10    C33  C31  C34  C12   -16.05  30.0  1
 I1Z  Var_11    C30  C29  N13  C14  -168.91  30.0  1
 I1Z  Var_12    C32  C31  C30  C29   159.70  30.0  1
 I1Z  Var_13    C33  C31  C30  C29    16.32  30.0  1
 I1Z  Var_14    C32  C31  C34  C30   106.02  30.0  1
 I1Z  Var_15    C33  C31  C34  C30  -111.31  30.0  1
 I1Z  Var_16    H44  N7   C6   C5    170.42  30.0  1
 I1Z  Var_17    H29  C29  N13  C12  -107.92  30.0  1
 I1Z  Var_18    H30  C29  N13  C12   131.76  30.0  1
 I1Z  Var_19    H31  C30  C34  C12   138.87  30.0  1
 I1Z  Var_20    H5   C6   N7   C8   -139.05  30.0  1
 I1Z  Var_21    H6   C6   N7   C8    100.80  30.0  1
 I1Z  Var_22    H38  C34  C30  C29  -139.55  30.0  1
 I1Z  Var_23    H38  C34  C31  C30  -111.84  30.0  1
 I1Z  Var_24    H29  C29  C30  C31   178.67  30.0  1
 I1Z  Var_25    H30  C29  C30  C31   -60.80  30.0  1
 I1Z  Var_26    H31  C30  C34  C31  -107.59  30.0  1
 I1Z  Var_27    H29  C29  C30  C34   113.41  30.0  1
 I1Z  Var_28    H30  C29  C30  C34  -126.06  30.0  1
 I1Z  Var_29    H5   C6   C5   C4    146.99  30.0  1
 I1Z  Var_30    H6   C6   C5   C4    -91.46  30.0  1
 I1Z  Var_31    H31  C30  C29  N13  -146.88  30.0  1
 I1Z  Var_32    H1   C5   C6   N7    150.48  30.0  1
 I1Z  Var_33    H2   C5   C6   N7    -89.80  30.0  1
 I1Z  Var_34    H29  C29  N13  C14    72.55  30.0  1
 I1Z  Var_35    H30  C29  N13  C14   -47.78  30.0  1
 I1Z  Var_36    H32  C32  C31  C30   153.70  30.0  3
 I1Z  Var_37    H33  C32  C31  C30   -86.79  30.0  3
 I1Z  Var_38    H34  C32  C31  C30    33.42  30.0  3
 I1Z  Var_39    H35  C33  C31  C30  -152.92  30.0  3
 I1Z  Var_40    H36  C33  C31  C30   -31.60  30.0  3
 I1Z  Var_41    H37  C33  C31  C30    88.95  30.0  3
 I1Z  Var_42    H31  C30  C31  C32     6.10  30.0  1
 I1Z  Var_43    H38  C34  C31  C32    -5.82  30.0  1
 I1Z  Var_44    H31  C30  C31  C33  -137.28  30.0  1
 I1Z  Var_45    H38  C34  C31  C33   136.85  30.0  1
 I1Z  Var_46    H32  C32  C31  C34    86.84  30.0  3
 I1Z  Var_47    H33  C32  C31  C34  -153.66  30.0  3
 I1Z  Var_48    H34  C32  C31  C34   -33.45  30.0  3
 I1Z  Var_49    H35  C33  C31  C34   -80.49  30.0  3
 I1Z  Var_50    H36  C33  C31  C34    40.83  30.0  3
 I1Z  Var_51    H37  C33  C31  C34   161.38  30.0  3
 I1Z  Var_52    H35  C33  C31  C32    62.87  30.0  3
 I1Z  Var_53    H36  C33  C31  C32  -175.82  30.0  3
 I1Z  Var_54    H37  C33  C31  C32   -55.27  30.0  3
 I1Z  Var_55    H32  C32  C31  C33   -59.44  30.0  3
 I1Z  Var_56    H33  C32  C31  C33    60.07  30.0  3
 I1Z  Var_57    H34  C32  C31  C33  -179.72  30.0  3
 I1Z  Var_58    C21  N22  C23  C24   -61.73  30.0  3
 I1Z  Var_59    C21  N22  C23  C25   179.93  30.0  3
 I1Z  Var_60    C21  N22  C23  C26    62.08  30.0  3
 I1Z  Var_61    H43  N36  C1   C2    178.06   0.0  2
 I1Z  Var_62    H15  C19  C16  C15    62.69  30.0  3
 I1Z  Var_63    H16  C19  C16  C15  -177.65  30.0  3
 I1Z  Var_64    H17  C19  C16  C15   -58.29  30.0  3
 I1Z  Var_65    H9   C18  C16  C15   -65.97  30.0  3
 I1Z  Var_66    H10  C18  C16  C15    55.72  30.0  3
 I1Z  Var_67    H11  C18  C16  C15   174.72  30.0  3
 I1Z  Var_68    H12  C17  C16  C15    60.95  30.0  3
 I1Z  Var_69    H13  C17  C16  C15  -179.56  30.0  3
 I1Z  Var_70    H14  C17  C16  C15   -61.34  30.0  3
 I1Z  Var_71    H15  C19  C16  C18  -179.15  30.0  3
 I1Z  Var_72    H16  C19  C16  C18   -59.49  30.0  3
 I1Z  Var_73    H17  C19  C16  C18    59.87  30.0  3
 I1Z  Var_74    H12  C17  C16  C18   -60.77  30.0  3
 I1Z  Var_75    H13  C17  C16  C18    58.72  30.0  3
 I1Z  Var_76    H14  C17  C16  C18   176.94  30.0  3
 I1Z  Var_77    H15  C19  C16  C17   -60.79  30.0  3
 I1Z  Var_78    H16  C19  C16  C17    58.87  30.0  3
 I1Z  Var_79    H17  C19  C16  C17   178.23  30.0  3
 I1Z  Var_80    H9   C18  C16  C17    58.38  30.0  3
 I1Z  Var_81    H10  C18  C16  C17  -179.92  30.0  3
 I1Z  Var_82    H11  C18  C16  C17   -60.93  30.0  3
 I1Z  Var_83    H9   C18  C16  C19   176.64  30.0  3
 I1Z  Var_84    H10  C18  C16  C19   -61.66  30.0  3
 I1Z  Var_85    H11  C18  C16  C19    57.33  30.0  3
 I1Z  Var_86    H12  C17  C16  C19  -178.99  30.0  3
 I1Z  Var_87    H13  C17  C16  C19   -59.51  30.0  3
 I1Z  Var_88    H14  C17  C16  C19    58.72  30.0  3
 I1Z  Var_89    H42  N22  C23  C24   102.75  30.0  3
 I1Z  Var_90    H24  C26  C23  C24   179.44  30.0  3
 I1Z  Var_91    H25  C26  C23  C24   -61.71  30.0  3
 I1Z  Var_92    H26  C26  C23  C24    58.20  30.0  3
 I1Z  Var_93    H21  C25  C23  C24   179.58  30.0  3
 I1Z  Var_94    H22  C25  C23  C24   -59.48  30.0  3
 I1Z  Var_95    H23  C25  C23  C24    59.91  30.0  3
 I1Z  Var_96    H18  C24  C23  C25   -60.41  30.0  3
 I1Z  Var_97    H19  C24  C23  C25    58.86  30.0  3
 I1Z  Var_98    H20  C24  C23  C25   179.75  30.0  3
 I1Z  Var_99    H42  N22  C23  C25   -15.59  30.0  3
 I1Z  Var_100   H24  C26  C23  C25   -60.90  30.0  3
 I1Z  Var_101   H25  C26  C23  C25    57.95  30.0  3
 I1Z  Var_102   H26  C26  C23  C25   177.86  30.0  3
 I1Z  Var_103   H18  C24  C23  C26    59.00  30.0  3
 I1Z  Var_104   H19  C24  C23  C26   178.27  30.0  3
 I1Z  Var_105   H20  C24  C23  C26   -60.84  30.0  3
 I1Z  Var_106   H42  N22  C23  C26  -133.44  30.0  3
 I1Z  Var_107   H21  C25  C23  C26    58.97  30.0  3
 I1Z  Var_108   H22  C25  C23  C26   179.91  30.0  3
 I1Z  Var_109   H23  C25  C23  C26   -60.70  30.0  3
 I1Z  Var_110   H18  C24  C23  N22  -176.80  30.0  3
 I1Z  Var_111   H19  C24  C23  N22   -57.53  30.0  3
 I1Z  Var_112   H20  C24  C23  N22    63.36  30.0  3
 I1Z  Var_113   H24  C26  C23  N22    55.24  30.0  3
 I1Z  Var_114   H25  C26  C23  N22   174.09  30.0  3
 I1Z  Var_115   H26  C26  C23  N22   -66.00  30.0  3
 I1Z  Var_116   H21  C25  C23  N22   -60.62  30.0  3
 I1Z  Var_117   H22  C25  C23  N22    60.32  30.0  3
 I1Z  Var_118   H23  C25  C23  N22   179.72  30.0  3
 I1Z  Var_119   H43  N36  C1   H27    -0.05   0.0  2

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
 I1Z  chir_01  C12  N13  C34  C11  negativ
 I1Z  chir_02  C15  N20  C16  C14  negativ
 I1Z  chir_03  C2   N10  C1   C3   positiv
 I1Z  chir_06  C4   C5   C3   C8   negativ
 I1Z  chir_07  C30  C29  C31  C34  both
 I1Z  chir_08  C34  C12  C31  C30  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
 I1Z  plan-1  C12  0.020
 I1Z  plan-1  C2   0.020
 I1Z  plan-1  N10  0.020
 I1Z  plan-1  H40  0.020
 I1Z  plan-1  C11  0.020
 I1Z  plan-1  O35  0.020
 I1Z  plan-2  C1   0.020
 I1Z  plan-2  C2   0.020
 I1Z  plan-2  H27  0.020
 I1Z  plan-2  H43  0.020
 I1Z  plan-2  N36  0.020
 I1Z  plan-3  C12  0.020
 I1Z  plan-3  C15  0.020
 I1Z  plan-3  C29  0.020
 I1Z  plan-3  N13  0.020
 I1Z  plan-3  C14  0.020
 I1Z  plan-3  O28  0.020
 I1Z  plan-4  C15  0.020
 I1Z  plan-4  C23  0.020
 I1Z  plan-4  O27  0.020
 I1Z  plan-4  N20  0.020
 I1Z  plan-4  N22  0.020
 I1Z  plan-4  H41  0.020
 I1Z  plan-4  H42  0.020
 I1Z  plan-4  C21  0.020
 I1Z  plan-5  C6   0.020
 I1Z  plan-5  C8   0.020
 I1Z  plan-5  C4   0.020
 I1Z  plan-5  N7   0.020
 I1Z  plan-5  O9   0.020
 I1Z  plan-5  H44  0.020

