# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 15 00:09:08 2020
#   Inital geometry file: a 171 line input string
#   Ligand name: (4aS,8aR)-4-[4-methoxy-3-[4-[(3R)-3-oxidanylpyrrolidin-1-yl]carbonylphenyl]phenyl]-2-propan-2-yl-4a,5,8,8a-tetrahydrophthalazin-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1c2ccc(cc2)C(=O)N3CC[C@@H](O)C3)C4=NN(C(C)C)C(=O)[C@@H]5CC=CC[C@H]45
#
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
 8Z4  8Z4  (4aS,8aR)-4-[4-methoxy-3-[4-[(3R)-3-oxidanylpyrrolidin-1-yl]carbonylphenyl]phenyl]-2-propan-2-yl-4a,5,8,8a-tetrahydrophthalazin-1-one  ligand  69  36  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8Z4
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
 8Z4  O3    O  O     0  -0.469  -6.6158   2.1943  -0.4403
 8Z4  C28   C  C     0   0.595  -5.6789   1.4145  -0.4262
 8Z4  N     N  NT    0  -0.353  -4.4703   1.7397   0.1162
 8Z4  C1    C  CH1   0  -0.104  -4.1799   3.0902   0.6060
 8Z4  C2    C  CH3   0  -0.655  -3.5079   3.0328   1.9699
 8Z4  C     C  CH3   0  -0.651  -3.3510   3.8650  -0.4089
 8Z4  C27   C  CH1   0  -0.400  -5.7245   0.0384  -1.0529
 8Z4  C26   C  CH2   0  -0.466  -7.1403  -0.4821  -1.2454
 8Z4  C25   C  C1    0  -0.228  -7.7159  -1.0439   0.0172
 8Z4  C24   C  C1    0  -0.220  -6.9885  -1.3474   1.0878
 8Z4  C23   C  CH2   0  -0.466  -5.5026  -1.1760   1.1599
 8Z4  C22   C  CH1   0  -0.385  -4.8809  -0.9242  -0.2230
 8Z4  C3    C  C     0   0.284  -3.5147  -0.3235  -0.0829
 8Z4  N1    N  N     0  -0.249  -3.3718   0.9362   0.0669
 8Z4  C4    C  CR6   0   0.046  -2.3015  -1.1530  -0.0651
 8Z4  C21   C  CR16  0  -0.315  -1.0323  -0.5636  -0.0697
 8Z4  C9    C  CR6   0  -0.022   0.1297  -1.3103  -0.0060
 8Z4  C7    C  CR6   0   0.357   0.0354  -2.7139   0.0605
 8Z4  O     O  O2    0  -0.456   1.1919  -3.3900   0.0967
 8Z4  C8    C  CH3   0  -0.440   1.1554  -4.8029   0.1705
 8Z4  C6    C  CR16  0  -0.367  -1.2182  -3.3153   0.0625
 8Z4  C5    C  CR16  0  -0.324  -2.3677  -2.5404  -0.0019
 8Z4  C10   C  CR6   0   0.089   1.4426  -0.6285  -0.0314
 8Z4  C20   C  CR16  0  -0.289   1.7507   0.2479  -1.0709
 8Z4  C19   C  CR16  0  -0.261   2.9559   0.9308  -1.0915
 8Z4  C13   C  CR6   0  -0.057   3.8946   0.7327  -0.0835
 8Z4  C12   C  CR16  0  -0.254   3.5863  -0.1319   0.9638
 8Z4  C11   C  CR16  0  -0.277   2.3750  -0.8027   0.9904
 8Z4  C14   C  C     0   0.518   5.1551   1.5340  -0.1176
 8Z4  O2    O  O     0  -0.497   5.1161   2.7282  -0.3962
 8Z4  N2    N  NT    0  -0.475   6.3091   0.9095   0.1640
 8Z4  C18   C  CH2   0  -0.282   7.5622   1.6506   0.1484
 8Z4  C17   C  CH1   0   0.021   8.6096   0.5881   0.4954
 8Z4  O1    O  OH1   0  -0.664   9.8830   0.8505  -0.0285
 8Z4  C16   C  CH2   0  -0.495   8.0116  -0.6735  -0.1061
 8Z4  C15   C  CH2   0  -0.287   6.5370  -0.5365   0.2408
 8Z4  H27   H  HCH1  0   0.306  -5.2499   0.1485  -2.0373
 8Z4  H1    H  HCH1  0   0.256  -5.1456   3.5793   0.7189
 8Z4  H21C  H  HCH3  0   0.231  -2.5095   2.6007   1.9055
 8Z4  H22C  H  HCH3  0   0.234  -3.4117   4.0419   2.3715
 8Z4  H23C  H  HCH3  0   0.234  -4.0936   2.4445   2.6773
 8Z4  HC1   H  HCH3  0   0.234  -3.8760   3.9597  -1.3600
 8Z4  HC2   H  HCH3  0   0.232  -3.1473   4.8695  -0.0372
 8Z4  HC3   H  HCH3  0   0.230  -2.3948   3.3732  -0.5909
 8Z4  H261  H  HCH2  0   0.254  -7.7835   0.3098  -1.6320
 8Z4  H262  H  HCH2  0   0.257  -7.1317  -1.2561  -2.0193
 8Z4  H22   H  HCH1  0   0.284  -4.8344  -1.8715  -0.7631
 8Z4  H25   H  H     0   0.242  -8.7871  -1.2121   0.0369
 8Z4  H24   H  H     0   0.242  -7.4759  -1.7407   1.9730
 8Z4  H231  H  HCH2  0   0.251  -5.2651  -0.3608   1.8534
 8Z4  H232  H  HCH2  0   0.261  -5.0497  -2.0673   1.6028
 8Z4  H21   H  HCR6  0   0.257  -0.9555   0.5154  -0.1121
 8Z4  H5    H  HCR6  0   0.258  -3.3200  -3.0538   0.0053
 8Z4  H6    H  HCR6  0   0.286  -1.3222  -4.3904   0.1071
 8Z4  H81C  H  HCH3  0   0.263   2.1898  -5.1345   0.2019
 8Z4  H82C  H  HCH3  0   0.233   0.6448  -5.1494   1.0723
 8Z4  H83C  H  HCH3  0   0.232   0.6690  -5.2433  -0.7035
 8Z4  H20   H  HCR6  0   0.258   1.0413   0.3930  -1.8760
 8Z4  H11   H  HCR6  0   0.254   2.1488  -1.4505   1.8269
 8Z4  H19   H  HCR6  0   0.260   3.1699   1.6114  -1.9053
 8Z4  H12   H  HCR6  0   0.267   4.2795  -0.2695   1.7831
 8Z4  H181  H  HCH2  0   0.237   7.7646   2.0595  -0.8469
 8Z4  H182  H  HCH2  0   0.251   7.5432   2.4787   0.8586
 8Z4  H151  H  HCH2  0   0.247   6.3467  -0.9107   1.2494
 8Z4  H152  H  HCH2  0   0.267   5.8891  -1.0790  -0.4456
 8Z4  H17   H  HCH1  0   0.219   8.6499   0.4732   1.5872
 8Z4  HA    H  HOH1  0   0.456  10.2739   1.5764   0.4673
 8Z4  H161  H  HCH2  0   0.245   8.1506  -0.6662  -1.1906
 8Z4  H162  H  HCH2  0   0.261   8.4441  -1.5907   0.2922

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
 8Z4  O3   C28   double    1.219  0.020  1.219
 8Z4  C28  N     single    1.364  0.020  1.364
 8Z4  C28  C27   single    1.513  0.020  1.513
 8Z4  N    C1    single    1.466  0.020  1.466
 8Z4  N    N1    single    1.362  0.020  1.362
 8Z4  C1   C2    single    1.522  0.020  1.522
 8Z4  C1   C     single    1.522  0.020  1.522
 8Z4  C27  C26   single    1.521  0.020  1.521
 8Z4  C27  C22   single    1.525  0.020  1.525
 8Z4  C26  C25   single    1.497  0.020  1.497
 8Z4  C25  C24   double    1.329  0.020  1.329
 8Z4  C24  C23   single    1.497  0.020  1.497
 8Z4  C23  C22   single    1.537  0.020  1.537
 8Z4  C22  C3    single    1.499  0.020  1.499
 8Z4  C3   N1    double    1.277  0.020  1.277
 8Z4  C3   C4    single    1.470  0.020  1.470
 8Z4  C4   C21   aromatic  1.399  0.020  1.399
 8Z4  C4   C5    aromatic  1.390  0.020  1.390
 8Z4  C21  C9    aromatic  1.383  0.020  1.383
 8Z4  C9   C7    aromatic  1.408  0.020  1.408
 8Z4  C9   C10   single    1.480  0.020  1.480
 8Z4  C7   O     single    1.340  0.020  1.340
 8Z4  C7   C6    aromatic  1.390  0.020  1.390
 8Z4  O    C8    single    1.415  0.020  1.415
 8Z4  C6   C5    aromatic  1.388  0.020  1.388
 8Z4  C10  C20   aromatic  1.394  0.020  1.394
 8Z4  C10  C11   aromatic  1.394  0.020  1.394
 8Z4  C20  C19   aromatic  1.385  0.020  1.385
 8Z4  C19  C13   aromatic  1.391  0.020  1.391
 8Z4  C13  C12   aromatic  1.393  0.020  1.393
 8Z4  C13  C14   single    1.494  0.020  1.494
 8Z4  C12  C11   aromatic  1.385  0.020  1.385
 8Z4  C14  O2    double    1.227  0.020  1.227
 8Z4  C14  N2    single    1.342  0.020  1.342
 8Z4  N2   C18   single    1.456  0.020  1.456
 8Z4  N2   C15   single    1.466  0.020  1.466
 8Z4  C18  C17   single    1.532  0.020  1.532
 8Z4  C17  O1    single    1.402  0.020  1.402
 8Z4  C17  C16   single    1.520  0.020  1.520
 8Z4  C16  C15   single    1.521  0.020  1.521
 8Z4  C27  H27   single    0.970  0.020  1.090
 8Z4  C1   H1    single    0.970  0.020  1.090
 8Z4  C2   H21C  single    0.970  0.020  1.090
 8Z4  C2   H22C  single    0.970  0.020  1.090
 8Z4  C2   H23C  single    0.970  0.020  1.090
 8Z4  C    HC1   single    0.970  0.020  1.090
 8Z4  C    HC2   single    0.970  0.020  1.090
 8Z4  C    HC3   single    0.970  0.020  1.090
 8Z4  C26  H261  single    0.970  0.020  1.090
 8Z4  C26  H262  single    0.970  0.020  1.090
 8Z4  C22  H22   single    0.970  0.020  1.090
 8Z4  C25  H25   single    0.930  0.020  1.080
 8Z4  C24  H24   single    0.930  0.020  1.080
 8Z4  C23  H231  single    0.970  0.020  1.090
 8Z4  C23  H232  single    0.970  0.020  1.090
 8Z4  C21  H21   single    0.930  0.020  1.080
 8Z4  C5   H5    single    0.930  0.020  1.080
 8Z4  C6   H6    single    0.930  0.020  1.080
 8Z4  C8   H81C  single    0.970  0.020  1.090
 8Z4  C8   H82C  single    0.970  0.020  1.090
 8Z4  C8   H83C  single    0.970  0.020  1.090
 8Z4  C20  H20   single    0.930  0.020  1.080
 8Z4  C11  H11   single    0.930  0.020  1.080
 8Z4  C19  H19   single    0.930  0.020  1.080
 8Z4  C12  H12   single    0.930  0.020  1.080
 8Z4  C18  H181  single    0.970  0.020  1.090
 8Z4  C18  H182  single    0.970  0.020  1.090
 8Z4  C15  H151  single    0.970  0.020  1.090
 8Z4  C15  H152  single    0.970  0.020  1.090
 8Z4  C17  H17   single    0.970  0.020  1.090
 8Z4  O1   HA    single    0.850  0.020  0.980
 8Z4  C16  H161  single    0.970  0.020  1.090
 8Z4  C16  H162  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
 8Z4  C27   C28  N     114.10  3.000
 8Z4  C27   C28  O3    123.64  3.000
 8Z4  N     C28  O3    122.21  3.000
 8Z4  N1    N    C1    113.32  3.000
 8Z4  N1    N    C28   124.03  3.000
 8Z4  C1    N    C28   121.88  3.000
 8Z4  H1    C1   C     108.88  3.000
 8Z4  H1    C1   C2    108.42  3.000
 8Z4  C     C1   C2    112.11  3.000
 8Z4  H1    C1   N     105.84  3.000
 8Z4  C     C1   N     110.73  3.000
 8Z4  C2    C1   N     110.63  3.000
 8Z4  H23C  C2   H22C  107.92  3.000
 8Z4  H23C  C2   H21C  108.45  3.000
 8Z4  H22C  C2   H21C  107.94  3.000
 8Z4  H23C  C2   C1    111.38  3.000
 8Z4  H22C  C2   C1    109.52  3.000
 8Z4  H21C  C2   C1    111.51  3.000
 8Z4  HC3   C    HC2   107.97  3.000
 8Z4  HC3   C    HC1   108.41  3.000
 8Z4  HC2   C    HC1   107.89  3.000
 8Z4  HC3   C    C1    111.05  3.000
 8Z4  HC2   C    C1    110.08  3.000
 8Z4  HC1   C    C1    111.32  3.000
 8Z4  H27   C27  C22   108.17  3.000
 8Z4  H27   C27  C26   108.86  3.000
 8Z4  C22   C27  C26   111.58  3.000
 8Z4  H27   C27  C28   105.49  3.000
 8Z4  C22   C27  C28   109.39  3.000
 8Z4  C26   C27  C28   113.07  3.000
 8Z4  H262  C26  H261  105.51  3.000
 8Z4  H262  C26  C25   109.51  3.000
 8Z4  H261  C26  C25   110.15  3.000
 8Z4  H262  C26  C27   108.92  3.000
 8Z4  H261  C26  C27   110.20  3.000
 8Z4  C25   C26  C27   112.31  3.000
 8Z4  H25   C25  C24   119.37  3.000
 8Z4  H25   C25  C26   116.96  3.000
 8Z4  C24   C25  C26   123.67  3.000
 8Z4  H24   C24  C23   116.63  3.000
 8Z4  H24   C24  C25   119.62  3.000
 8Z4  C23   C24  C25   123.75  3.000
 8Z4  H232  C23  H231  105.08  3.000
 8Z4  H232  C23  C22   109.29  3.000
 8Z4  H231  C23  C22   111.08  3.000
 8Z4  H232  C23  C24   109.71  3.000
 8Z4  H231  C23  C24   109.30  3.000
 8Z4  C22   C23  C24   112.14  3.000
 8Z4  H22   C22  C3    110.81  3.000
 8Z4  H22   C22  C23   108.68  3.000
 8Z4  C3    C22  C23   110.50  3.000
 8Z4  H22   C22  C27   107.58  3.000
 8Z4  C3    C22  C27   107.58  3.000
 8Z4  C23   C22  C27   111.67  3.000
 8Z4  C4    C3   N1    117.58  3.000
 8Z4  C4    C3   C22   121.82  3.000
 8Z4  N1    C3   C22   120.56  3.000
 8Z4  C3    N1   N     119.74  3.000
 8Z4  C5    C4   C21   117.62  3.000
 8Z4  C5    C4   C3    121.63  3.000
 8Z4  C21   C4   C3    120.72  3.000
 8Z4  H21   C21  C9    118.71  3.000
 8Z4  H21   C21  C4    118.97  3.000
 8Z4  C9    C21  C4    122.32  3.000
 8Z4  C10   C9   C7    121.30  3.000
 8Z4  C10   C9   C21   119.74  3.000
 8Z4  C7    C9   C21   118.95  3.000
 8Z4  C6    C7   O     124.04  3.000
 8Z4  C6    C7   C9    119.44  3.000
 8Z4  O     C7   C9    116.51  3.000
 8Z4  C8    O    C7    118.87  3.000
 8Z4  H83C  C8   H82C  108.93  3.000
 8Z4  H83C  C8   H81C  108.89  3.000
 8Z4  H82C  C8   H81C  108.92  3.000
 8Z4  H83C  C8   O     111.84  3.000
 8Z4  H82C  C8   O     111.82  3.000
 8Z4  H81C  C8   O     106.35  3.000
 8Z4  H6    C6   C5    118.53  3.000
 8Z4  H6    C6   C7    121.13  3.000
 8Z4  C5    C6   C7    120.34  3.000
 8Z4  H5    C5   C6    117.63  3.000
 8Z4  H5    C5   C4    121.05  3.000
 8Z4  C6    C5   C4    121.32  3.000
 8Z4  C11   C10  C20   118.51  3.000
 8Z4  C11   C10  C9    121.55  3.000
 8Z4  C20   C10  C9    119.90  3.000
 8Z4  H20   C20  C19   119.52  3.000
 8Z4  H20   C20  C10   119.60  3.000
 8Z4  C19   C20  C10   120.87  3.000
 8Z4  H19   C19  C13   120.06  3.000
 8Z4  H19   C19  C20   119.55  3.000
 8Z4  C13   C19  C20   120.39  3.000
 8Z4  C14   C13  C12   122.47  3.000
 8Z4  C14   C13  C19   118.44  3.000
 8Z4  C12   C13  C19   118.94  3.000
 8Z4  H12   C12  C11   118.96  3.000
 8Z4  H12   C12  C13   120.45  3.000
 8Z4  C11   C12  C13   120.58  3.000
 8Z4  H11   C11  C12   119.19  3.000
 8Z4  H11   C11  C10   120.11  3.000
 8Z4  C12   C11  C10   120.69  3.000
 8Z4  N2    C14  O2    121.86  3.000
 8Z4  N2    C14  C13   118.11  3.000
 8Z4  O2    C14  C13   120.03  3.000
 8Z4  C15   N2   C18   111.65  3.000
 8Z4  C15   N2   C14   127.14  3.000
 8Z4  C18   N2   C14   120.07  3.000
 8Z4  H182  C18  H181  108.15  3.000
 8Z4  H182  C18  C17   113.01  3.000
 8Z4  H181  C18  C17   109.79  3.000
 8Z4  H182  C18  N2    111.37  3.000
 8Z4  H181  C18  N2    111.03  3.000
 8Z4  C17   C18  N2    103.48  3.000
 8Z4  H17   C17  C16   108.72  3.000
 8Z4  H17   C17  O1    110.96  3.000
 8Z4  C16   C17  O1    111.40  3.000
 8Z4  H17   C17  C18   108.83  3.000
 8Z4  C16   C17  C18   102.53  3.000
 8Z4  O1    C17  C18   113.99  3.000
 8Z4  HA    O1   C17   108.53  3.000
 8Z4  H162  C16  H161  108.53  3.000
 8Z4  H162  C16  C15   112.17  3.000
 8Z4  H161  C16  C15   110.42  3.000
 8Z4  H162  C16  C17   113.44  3.000
 8Z4  H161  C16  C17   109.68  3.000
 8Z4  C15   C16  C17   102.49  3.000
 8Z4  H152  C15  H151  107.92  3.000
 8Z4  H152  C15  C16   112.84  3.000
 8Z4  H151  C15  C16   110.40  3.000
 8Z4  H152  C15  N2    111.47  3.000
 8Z4  H151  C15  N2    111.05  3.000
 8Z4  C16   C15  N2    103.16  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
 8Z4  CONST_01  C7    C9   C21  C4      0.00   0.0  0
 8Z4  CONST_02  C10   C9   C21  C4    180.00   0.0  0
 8Z4  CONST_03  C7    C6   C5   C4      0.00   0.0  0
 8Z4  CONST_04  C6    C5   C4   C21     0.00   0.0  0
 8Z4  CONST_05  C6    C7   C9   C21     0.00   0.0  0
 8Z4  CONST_08  C5    C4   C21  C9      0.00   0.0  0
 8Z4  CONST_09  C5    C6   C7   C9      0.00   0.0  0
 8Z4  CONST_10  C19   C20  C10  C9    180.00   0.0  0
 8Z4  CONST_11  C12   C11  C10  C9    180.00   0.0  0
 8Z4  CONST_14  C10   C9   C7   C6    180.00   0.0  0
 8Z4  CONST_15  C13   C19  C20  C10     0.00   0.0  0
 8Z4  CONST_16  C13   C12  C11  C10     0.00   0.0  0
 8Z4  CONST_17  C12   C11  C10  C20     0.00   0.0  0
 8Z4  CONST_18  C12   C13  C19  C20     0.00   0.0  0
 8Z4  CONST_19  C11   C10  C20  C19     0.00   0.0  0
 8Z4  CONST_20  C11   C12  C13  C19     0.00   0.0  0
 8Z4  CONST_21  C9    C21  C4   C3    180.00   0.0  0
 8Z4  CONST_22  C6    C5   C4   C3    180.00   0.0  0
 8Z4  CONST_23  N1    N    C28  C27     0.00   0.0  0
 8Z4  CONST_24  O     C7   C9   C21   180.00   0.0  0
 8Z4  CONST_25  C10   C9   C7   O       0.00   0.0  0
 8Z4  CONST_26  C5    C6   C7   O     180.00   0.0  0
 8Z4  CONST_27  C14   C13  C19  C20   180.00   0.0  0
 8Z4  CONST_28  C14   C13  C12  C11   180.00   0.0  0
 8Z4  CONST_29  C18   N2   C14  C13   180.00   0.0  0
 8Z4  CONST_30  C15   N2   C14  C13     0.00   0.0  0
 8Z4  CONST_31  N1    N    C28  O3    180.00   0.0  0
 8Z4  CONST_32  C27   C28  N    C1    180.00   0.0  0
 8Z4  CONST_33  H21   C21  C4   C3      0.00   0.0  0
 8Z4  CONST_34  H5    C5   C4   C3      0.00   0.0  0
 8Z4  CONST_35  H6    C6   C5   C4    180.00   0.0  0
 8Z4  CONST_36  H20   C20  C10  C9      0.00   0.0  0
 8Z4  CONST_37  H11   C11  C10  C9      0.00   0.0  0
 8Z4  CONST_38  H19   C19  C20  C10   180.00   0.0  0
 8Z4  CONST_39  H12   C12  C11  C10   180.00   0.0  0
 8Z4  CONST_40  C18   N2   C14  O2      0.00   0.0  0
 8Z4  CONST_41  C15   N2   C14  O2    180.00   0.0  0
 8Z4  CONST_42  C1    N    C28  O3      0.00   0.0  0
 8Z4  Var_01    C22   C3   N1   N       0.80  30.0  1
 8Z4  Var_02    C24   C25  C26  C27   -14.97  30.0  1
 8Z4  Var_03    C23   C24  C25  C26    -0.53  30.0  1
 8Z4  Var_04    C22   C23  C24  C25   -13.16  30.0  1
 8Z4  Var_05    C21   C4   C3   C22   173.49  30.0  2
 8Z4  Var_06    C17   C16  C15  N2     34.23  30.0  1
 8Z4  Var_07    C16   C15  N2   C18   -14.82  30.0  1
 8Z4  Var_08    C15   N2   C18  C17   -10.63  30.0  1
 8Z4  Var_09    N2    C14  C13  C19  -137.73  30.0  2
 8Z4  Var_10    C2    C1   N    C28   134.07  30.0  3
 8Z4  Var_11    C6    C7   O    C8     -1.42  30.0  2
 8Z4  Var_12    H21C  C2   C1   N      67.53  30.0  3
 8Z4  Var_13    HC1   C    C1   N      60.01  30.0  3
 8Z4  Var_14    H81C  C8   O    C7   -179.27  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
 8Z4  chir_01  C27  C28  C26  C22  positiv
 8Z4  chir_02  C22  C3   C23  C27  negativ
 8Z4  chir_03  C17  C18  O1   C16  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
 8Z4  plan-1  C3   0.020
 8Z4  plan-1  C4   0.020
 8Z4  plan-1  C21  0.020
 8Z4  plan-1  C9   0.020
 8Z4  plan-1  C7   0.020
 8Z4  plan-1  O    0.020
 8Z4  plan-1  C6   0.020
 8Z4  plan-1  C5   0.020
 8Z4  plan-1  C10  0.020
 8Z4  plan-1  H21  0.020
 8Z4  plan-1  H5   0.020
 8Z4  plan-1  H6   0.020
 8Z4  plan-2  C9   0.020
 8Z4  plan-2  C10  0.020
 8Z4  plan-2  C20  0.020
 8Z4  plan-2  C19  0.020
 8Z4  plan-2  C13  0.020
 8Z4  plan-2  C12  0.020
 8Z4  plan-2  C11  0.020
 8Z4  plan-2  C14  0.020
 8Z4  plan-2  H20  0.020
 8Z4  plan-2  H11  0.020
 8Z4  plan-2  H19  0.020
 8Z4  plan-2  H12  0.020
 8Z4  plan-3  C13  0.020
 8Z4  plan-3  C14  0.020
 8Z4  plan-3  O2   0.020
 8Z4  plan-3  N2   0.020
 8Z4  plan-3  C18  0.020
 8Z4  plan-3  C15  0.020
 8Z4  plan-4  O3   0.020
 8Z4  plan-4  C28  0.020
 8Z4  plan-4  N    0.020
 8Z4  plan-4  C1   0.020
 8Z4  plan-4  C27  0.020
 8Z4  plan-4  N1   0.020

