# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 00:29:15 2020
#   Inital geometry file: a 158 line input string
#   Ligand name: 4-{[(3aS,4R)-5-cyclopentyl-4-ethyl-3,3a,4,5-tetrahydro[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino}-N-cyclopropyl-3-methoxybenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H]1[C@@H]2NN=CN2c3cnc(Nc4ccc(cc4OC)C(=O)NC5CC5)nc3N1C6CCCC6
#
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
 9ZP  9ZP  4-{[(3aS,4R)-5-cyclopentyl-4-ethyl-3,3a,4,5-tetrahydro[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino}-N-cyclopropyl-3-methoxybenzamide  ligand  67  35  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_9ZP
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
 9ZP  N2    N  NH1   0  -0.667   -7.0285  -1.2501  -0.3617
 9ZP  C3    C  CH1   0  -0.076   -8.4323  -1.4625  -0.4877
 9ZP  C4    C  CH2   0  -0.519   -9.0924  -2.3543   0.5111
 9ZP  C5    C  CH2   0  -0.482   -9.3603  -0.8800   0.5317
 9ZP  C6    C  C     0   0.544   -6.4512  -0.0840  -0.7078
 9ZP  O7    O  O     0  -0.491   -7.1098   0.8732  -1.0957
 9ZP  C8    C  CR6   0  -0.040   -4.9674  -0.0075  -0.5914
 9ZP  C9    C  CR16  0  -0.417   -4.3859   1.2649  -0.5826
 9ZP  C10   C  CR6   0   0.343   -3.0199   1.4188  -0.4819
 9ZP  O11   O  O2    0  -0.486   -2.3870   2.6097  -0.4516
 9ZP  C12   C  CH3   0  -0.434   -3.1523   3.7928  -0.5676
 9ZP  C13   C  CR6   0   0.282   -2.1699   0.2868  -0.4058
 9ZP  C14   C  CR16  0  -0.307   -2.7586  -0.9746  -0.4322
 9ZP  C15   C  CR16  0  -0.317   -4.1374  -1.1160  -0.5223
 9ZP  N16   N  NH1   0  -0.764   -0.8180   0.5432  -0.3253
 9ZP  C18   C  CR6   0   0.596    0.2567  -0.2990  -0.1857
 9ZP  N19   N  N     0  -0.530    1.4249   0.3417  -0.1563
 9ZP  C20   C  CR6   0   0.532    2.5339  -0.3670  -0.0216
 9ZP  C21   C  CR6   0   0.208    2.4473  -1.7811   0.1414
 9ZP  C22   C  CR16  0  -0.083    1.1907  -2.3268   0.0896
 9ZP  N23   N  N     0  -0.485    0.0805  -1.6022  -0.0957
 9ZP  N24   N  NR5   0  -0.606    3.6153  -2.4714   0.3808
 9ZP  C25   C  CR15  0   0.119    3.9217  -3.8027   0.3456
 9ZP  N26   N  N     0  -0.312    5.1548  -4.0437   0.5517
 9ZP  N27   N  NR15  0  -0.513    5.7987  -2.7992   0.6442
 9ZP  C28   C  CR15  0   0.106    4.8002  -1.7499   0.7893
 9ZP  C29   C  CH1   0  -0.125    4.9655  -0.5297  -0.1247
 9ZP  C31   C  CH2   0  -0.429    5.3068  -0.8942  -1.5754
 9ZP  C32   C  CH3   0  -0.673    6.8041  -0.9761  -1.8371
 9ZP  N33   N  NT    0  -0.512    3.7368   0.2519  -0.0184
 9ZP  C34   C  CH1   0  -0.111    3.8351   1.7020   0.0442
 9ZP  C35   C  CH2   0  -0.443    4.3720   2.2325   1.3788
 9ZP  C36   C  CH2   0  -0.447    4.7945   3.6805   1.0736
 9ZP  C37   C  CH2   0  -0.451    4.8382   3.7971  -0.4685
 9ZP  C38   C  CH2   0  -0.450    4.7452   2.3638  -0.9899
 9ZP  H2    H  HNH1  0   0.408   -6.4663  -2.0081  -0.0126
 9ZP  H3    H  HCH1  0   0.267   -8.7963  -1.5141  -1.5091
 9ZP  H41C  H  HCH2  0   0.260   -9.8667  -3.0199   0.1536
 9ZP  H42C  H  HCH2  0   0.259   -8.4789  -2.7660   1.3032
 9ZP  H51C  H  HCH2  0   0.254   -8.9185  -0.3016   1.3328
 9ZP  H52C  H  HCH2  0   0.254  -10.3228  -0.5213   0.1917
 9ZP  H9    H  HCR6  0   0.281   -5.0311   2.1301  -0.6475
 9ZP  H15   H  HCR6  0   0.248   -4.5319  -2.1234  -0.5620
 9ZP  H121  H  HCH3  0   0.232   -3.7016   3.8275  -1.5114
 9ZP  H122  H  HCH3  0   0.232   -3.8591   3.9007   0.2587
 9ZP  H123  H  HCH3  0   0.264   -2.4482   4.6199  -0.5381
 9ZP  H14   H  HCR6  0   0.290   -2.1328  -1.8504  -0.3859
 9ZP  H16   H  HNH1  0   0.407   -0.5538   1.5159  -0.3618
 9ZP  H22   H  HCR6  0   0.272    1.0497  -3.3959   0.2069
 9ZP  H25   H  HCR5  0   0.300    3.1854  -4.5667   0.1454
 9ZP  H28   H  HCR5  0   0.258    4.7070  -1.3873   1.8269
 9ZP  H27   H  HNR5  0   0.382    6.4724  -2.8130   1.3952
 9ZP  H29   H  HCH1  0   0.269    5.7691   0.0829   0.2909
 9ZP  H311  H  HCH2  0   0.236    4.8240  -1.8369  -1.8469
 9ZP  H312  H  HCH2  0   0.245    4.8724  -0.1373  -2.2309
 9ZP  H321  H  HCH3  0   0.218    7.2895  -0.0207  -1.6275
 9ZP  H322  H  HCH3  0   0.233    7.2746  -1.7346  -1.2146
 9ZP  H323  H  HCH3  0   0.230    7.0017  -1.2242  -2.8801
 9ZP  H34   H  HCH1  0   0.274    2.8274   2.0874  -0.1059
 9ZP  H351  H  HCH2  0   0.242    3.6281   2.1597   2.1727
 9ZP  H352  H  HCH2  0   0.230    5.2380   1.6440   1.6945
 9ZP  H381  H  HCH2  0   0.226    5.7363   1.9005  -0.9880
 9ZP  H382  H  HCH2  0   0.242    4.3519   2.3008  -2.0057
 9ZP  H361  H  HCH2  0   0.233    4.0887   4.3964   1.4954
 9ZP  H362  H  HCH2  0   0.232    5.7659   3.9030   1.5154
 9ZP  H371  H  HCH2  0   0.230    3.9828   4.3737  -0.8263
 9ZP  H372  H  HCH2  0   0.236    5.7340   4.3063  -0.8239

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
 9ZP  N2   C3    single    1.425  0.020  1.425
 9ZP  N2   C6    single    1.346  0.020  1.346
 9ZP  C3   C4    single    1.493  0.020  1.493
 9ZP  C3   C5    single    1.497  0.020  1.497
 9ZP  C4   C5    single    1.499  0.020  1.499
 9ZP  C6   O7    double    1.225  0.020  1.225
 9ZP  C6   C8    single    1.490  0.020  1.490
 9ZP  C8   C9    aromatic  1.399  0.020  1.399
 9ZP  C8   C15   aromatic  1.387  0.020  1.387
 9ZP  C9   C10   aromatic  1.378  0.020  1.378
 9ZP  C10  O11   single    1.349  0.020  1.349
 9ZP  C10  C13   aromatic  1.418  0.020  1.418
 9ZP  O11  C12   single    1.414  0.020  1.414
 9ZP  C13  C14   aromatic  1.392  0.020  1.392
 9ZP  C13  N16   single    1.378  0.020  1.378
 9ZP  C14  C15   aromatic  1.389  0.020  1.389
 9ZP  N16  C18   single    1.372  0.020  1.372
 9ZP  C18  N19   aromatic  1.333  0.020  1.333
 9ZP  C18  N23   aromatic  1.318  0.020  1.318
 9ZP  N19  C20   aromatic  1.323  0.020  1.323
 9ZP  C20  C21   aromatic  1.426  0.020  1.426
 9ZP  C20  N33   single    1.353  0.020  1.353
 9ZP  C21  C22   aromatic  1.371  0.020  1.371
 9ZP  C21  N24   single    1.378  0.020  1.378
 9ZP  C22  N23   aromatic  1.339  0.020  1.339
 9ZP  N24  C25   single    1.367  0.020  1.367
 9ZP  N24  C28   single    1.446  0.020  1.446
 9ZP  C25  N26   double    1.273  0.020  1.273
 9ZP  N26  N27   single    1.404  0.020  1.404
 9ZP  N27  C28   single    1.456  0.020  1.456
 9ZP  C28  C29   single    1.534  0.020  1.534
 9ZP  C29  C31   single    1.534  0.020  1.534
 9ZP  C29  N33   single    1.460  0.020  1.460
 9ZP  C31  C32   single    1.522  0.020  1.522
 9ZP  N33  C34   single    1.455  0.020  1.455
 9ZP  C34  C35   single    1.533  0.020  1.533
 9ZP  C34  C38   single    1.528  0.020  1.528
 9ZP  C35  C36   single    1.539  0.020  1.539
 9ZP  C36  C37   single    1.547  0.020  1.547
 9ZP  C37  C38   single    1.528  0.020  1.528
 9ZP  N2   H2    single    0.860  0.020  1.020
 9ZP  C3   H3    single    0.970  0.020  1.090
 9ZP  C4   H41C  single    0.970  0.020  1.090
 9ZP  C4   H42C  single    0.970  0.020  1.090
 9ZP  C5   H51C  single    0.970  0.020  1.090
 9ZP  C5   H52C  single    0.970  0.020  1.090
 9ZP  C9   H9    single    0.930  0.020  1.080
 9ZP  C15  H15   single    0.930  0.020  1.080
 9ZP  C12  H121  single    0.970  0.020  1.090
 9ZP  C12  H122  single    0.970  0.020  1.090
 9ZP  C12  H123  single    0.970  0.020  1.090
 9ZP  C14  H14   single    0.930  0.020  1.080
 9ZP  N16  H16   single    0.860  0.020  1.020
 9ZP  C22  H22   single    0.930  0.020  1.080
 9ZP  C25  H25   single    0.930  0.020  1.080
 9ZP  C28  H28   single    0.970  0.020  1.090
 9ZP  N27  H27   single    0.890  0.020  1.040
 9ZP  C29  H29   single    0.970  0.020  1.090
 9ZP  C31  H311  single    0.970  0.020  1.090
 9ZP  C31  H312  single    0.970  0.020  1.090
 9ZP  C32  H321  single    0.970  0.020  1.090
 9ZP  C32  H322  single    0.970  0.020  1.090
 9ZP  C32  H323  single    0.970  0.020  1.090
 9ZP  C34  H34   single    0.970  0.020  1.090
 9ZP  C35  H351  single    0.970  0.020  1.090
 9ZP  C35  H352  single    0.970  0.020  1.090
 9ZP  C38  H381  single    0.970  0.020  1.090
 9ZP  C38  H382  single    0.970  0.020  1.090
 9ZP  C36  H361  single    0.970  0.020  1.090
 9ZP  C36  H362  single    0.970  0.020  1.090
 9ZP  C37  H371  single    0.970  0.020  1.090
 9ZP  C37  H372  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
 9ZP  H2    N2   C6    120.13  3.000
 9ZP  H2    N2   C3    117.95  3.000
 9ZP  C6    N2   C3    121.91  3.000
 9ZP  H3    C3   C5    116.84  3.000
 9ZP  H3    C3   C4    116.93  3.000
 9ZP  C5    C3   C4     60.17  3.000
 9ZP  H3    C3   N2    114.87  3.000
 9ZP  C5    C3   N2    119.50  3.000
 9ZP  C4    C3   N2    117.73  3.000
 9ZP  H42C  C4   H41C  114.40  3.000
 9ZP  H42C  C4   C5    117.72  3.000
 9ZP  H41C  C4   C5    118.81  3.000
 9ZP  H42C  C4   C3    117.77  3.000
 9ZP  H41C  C4   C3    117.58  3.000
 9ZP  C5    C4   C3     60.04  3.000
 9ZP  H52C  C5   H51C  114.74  3.000
 9ZP  H52C  C5   C4    118.75  3.000
 9ZP  H51C  C5   C4    117.58  3.000
 9ZP  H52C  C5   C3    117.81  3.000
 9ZP  H51C  C5   C3    117.33  3.000
 9ZP  C4    C5   C3     59.79  3.000
 9ZP  C8    C6   O7    121.33  3.000
 9ZP  C8    C6   N2    116.83  3.000
 9ZP  O7    C6   N2    121.84  3.000
 9ZP  C15   C8   C9    118.55  3.000
 9ZP  C15   C8   C6    123.98  3.000
 9ZP  C9    C8   C6    117.45  3.000
 9ZP  H9    C9   C10   120.43  3.000
 9ZP  H9    C9   C8    118.64  3.000
 9ZP  C10   C9   C8    120.93  3.000
 9ZP  C13   C10  O11   114.99  3.000
 9ZP  C13   C10  C9    120.60  3.000
 9ZP  O11   C10  C9    124.41  3.000
 9ZP  C12   O11  C10   118.88  3.000
 9ZP  H123  C12  H122  108.87  3.000
 9ZP  H123  C12  H121  108.97  3.000
 9ZP  H122  C12  H121  108.96  3.000
 9ZP  H123  C12  O11   106.50  3.000
 9ZP  H122  C12  O11   111.76  3.000
 9ZP  H121  C12  O11   111.69  3.000
 9ZP  N16   C13  C14   125.76  3.000
 9ZP  N16   C13  C10   116.28  3.000
 9ZP  C14   C13  C10   117.96  3.000
 9ZP  H14   C14  C15   119.77  3.000
 9ZP  H14   C14  C13   119.35  3.000
 9ZP  C15   C14  C13   120.88  3.000
 9ZP  H15   C15  C14   117.31  3.000
 9ZP  H15   C15  C8    121.60  3.000
 9ZP  C14   C15  C8    121.07  3.000
 9ZP  H16   N16  C18   112.97  3.000
 9ZP  H16   N16  C13   115.74  3.000
 9ZP  C18   N16  C13   131.28  3.000
 9ZP  N23   C18  N19   126.23  3.000
 9ZP  N23   C18  N16   120.59  3.000
 9ZP  N19   C18  N16   113.18  3.000
 9ZP  C20   N19  C18   118.65  3.000
 9ZP  N33   C20  C21   120.50  3.000
 9ZP  N33   C20  N19   120.03  3.000
 9ZP  C21   C20  N19   119.46  3.000
 9ZP  N24   C21  C22   125.75  3.000
 9ZP  N24   C21  C20   117.72  3.000
 9ZP  C22   C21  C20   116.49  3.000
 9ZP  H22   C22  N23   116.14  3.000
 9ZP  H22   C22  C21   120.49  3.000
 9ZP  N23   C22  C21   123.37  3.000
 9ZP  C22   N23  C18   115.70  3.000
 9ZP  C28   N24  C25   108.03  3.000
 9ZP  C28   N24  C21   119.59  3.000
 9ZP  C25   N24  C21   132.36  3.000
 9ZP  H25   C25  N26   123.82  3.000
 9ZP  H25   C25  N24   122.76  3.000
 9ZP  N26   C25  N24   113.42  3.000
 9ZP  N27   N26  C25   106.68  3.000
 9ZP  H27   N27  C28   113.18  3.000
 9ZP  H27   N27  N26   110.06  3.000
 9ZP  C28   N27  N26   109.32  3.000
 9ZP  H28   C28  C29   107.95  3.000
 9ZP  H28   C28  N27   112.87  3.000
 9ZP  C29   C28  N27   116.11  3.000
 9ZP  H28   C28  N24   111.14  3.000
 9ZP  C29   C28  N24   108.48  3.000
 9ZP  N27   C28  N24   100.04  3.000
 9ZP  H29   C29  N33   106.92  3.000
 9ZP  H29   C29  C31   109.22  3.000
 9ZP  N33   C29  C31   112.53  3.000
 9ZP  H29   C29  C28   107.38  3.000
 9ZP  N33   C29  C28   106.97  3.000
 9ZP  C31   C29  C28   113.49  3.000
 9ZP  H312  C31  H311  105.84  3.000
 9ZP  H312  C31  C32   108.99  3.000
 9ZP  H311  C31  C32   110.20  3.000
 9ZP  H312  C31  C29   108.34  3.000
 9ZP  H311  C31  C29   109.97  3.000
 9ZP  C32   C31  C29   113.22  3.000
 9ZP  H323  C32  H322  108.08  3.000
 9ZP  H323  C32  H321  107.59  3.000
 9ZP  H322  C32  H321  107.93  3.000
 9ZP  H323  C32  C31   110.80  3.000
 9ZP  H322  C32  C31   111.37  3.000
 9ZP  H321  C32  C31   110.93  3.000
 9ZP  C34   N33  C29   118.68  3.000
 9ZP  C34   N33  C20   121.08  3.000
 9ZP  C29   N33  C20   120.21  3.000
 9ZP  H34   C34  C38   107.73  3.000
 9ZP  H34   C34  C35   108.76  3.000
 9ZP  C38   C34  C35   103.33  3.000
 9ZP  H34   C34  N33   106.51  3.000
 9ZP  C38   C34  N33   116.28  3.000
 9ZP  C35   C34  N33   113.95  3.000
 9ZP  H352  C35  H351  107.10  3.000
 9ZP  H352  C35  C36   110.25  3.000
 9ZP  H351  C35  C36   113.24  3.000
 9ZP  H352  C35  C34   110.02  3.000
 9ZP  H351  C35  C34   111.82  3.000
 9ZP  C36   C35  C34   104.43  3.000
 9ZP  H362  C36  H361  106.62  3.000
 9ZP  H362  C36  C37   111.31  3.000
 9ZP  H361  C36  C37   110.75  3.000
 9ZP  H362  C36  C35   110.88  3.000
 9ZP  H361  C36  C35   111.31  3.000
 9ZP  C37   C36  C35   106.04  3.000
 9ZP  H372  C37  H371  106.88  3.000
 9ZP  H372  C37  C38   112.14  3.000
 9ZP  H371  C37  C38   109.62  3.000
 9ZP  H372  C37  C36   112.54  3.000
 9ZP  H371  C37  C36   110.15  3.000
 9ZP  C38   C37  C36   105.53  3.000
 9ZP  H382  C38  H381  107.68  3.000
 9ZP  H382  C38  C37   113.19  3.000
 9ZP  H381  C38  C37   109.96  3.000
 9ZP  H382  C38  C34   112.98  3.000
 9ZP  H381  C38  C34   110.79  3.000
 9ZP  C37   C38  C34   102.21  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
 9ZP  CONST_01  C13   C10  C9   C8      0.00   0.0  0
 9ZP  CONST_02  C13   C14  C15  C8      0.00   0.0  0
 9ZP  CONST_03  C14   C15  C8   C9      0.00   0.0  0
 9ZP  CONST_04  C14   C13  C10  C9      0.00   0.0  0
 9ZP  CONST_05  C15   C8   C9   C10     0.00   0.0  0
 9ZP  CONST_06  C15   C14  C13  C10     0.00   0.0  0
 9ZP  CONST_07  C21   C20  N19  C18     0.00   0.0  0
 9ZP  CONST_08  C21   C22  N23  C18     0.00   0.0  0
 9ZP  CONST_09  C22   N23  C18  N19     0.00   0.0  0
 9ZP  CONST_10  C22   C21  C20  N19     0.00   0.0  0
 9ZP  CONST_11  N23   C18  N19  C20     0.00   0.0  0
 9ZP  CONST_12  N23   C22  C21  C20     0.00   0.0  0
 9ZP  CONST_13  N26   C25  N24  C21   180.00   0.0  0
 9ZP  CONST_14  N27   N26  C25  N24     0.00   0.0  0
 9ZP  CONST_15  C28   N27  N26  C25     0.00   0.0  0
 9ZP  CONST_16  C28   N24  C25  N26     0.00   0.0  0
 9ZP  CONST_17  C10   C9   C8   C6    180.00   0.0  0
 9ZP  CONST_18  C14   C15  C8   C6    180.00   0.0  0
 9ZP  CONST_19  O11   C10  C9   C8    180.00   0.0  0
 9ZP  CONST_20  N16   C13  C10  C9    180.00   0.0  0
 9ZP  CONST_21  C14   C13  C10  O11   180.00   0.0  0
 9ZP  CONST_22  N16   C13  C14  C15   180.00   0.0  0
 9ZP  CONST_23  C20   N19  C18  N16   180.00   0.0  0
 9ZP  CONST_24  C22   N23  C18  N16   180.00   0.0  0
 9ZP  CONST_25  H14   C14  C15  C8    180.00   0.0  0
 9ZP  CONST_26  H15   C15  C8   C9    180.00   0.0  0
 9ZP  CONST_27  H9    C9   C10  C13   180.00   0.0  0
 9ZP  CONST_28  H22   C22  N23  C18   180.00   0.0  0
 9ZP  CONST_29  H25   C25  N24  C21     0.00   0.0  0
 9ZP  CONST_30  C8    C6   N2   C3    180.00   0.0  0
 9ZP  CONST_31  O7    C6   N2   C3      0.00   0.0  0
 9ZP  CONST_32  H2    N2   C6   C8      0.00   0.0  0
 9ZP  Var_01    C29   N33  C20  N19  -168.41  30.0  1
 9ZP  Var_02    C25   N24  C21  C20  -166.49  30.0  1
 9ZP  Var_03    C37   C36  C35  C34   -14.66  30.0  1
 9ZP  Var_04    C36   C37  C38  C34    34.02  30.0  1
 9ZP  Var_05    C38   C37  C36  C35   -12.05  30.0  1
 9ZP  Var_06    C5    C4   C3   N2    109.87  30.0  1
 9ZP  Var_07    C18   N16  C13  C10   176.96  30.0  2
 9ZP  Var_08    N19   C18  N16  C13   179.54  30.0  2
 9ZP  Var_09    H51C  C5   C4   C3   -107.17  30.0  1
 9ZP  Var_10    C9    C8   C6   N2   -162.75  30.0  2
 9ZP  Var_11    C6    N2   C3   C4   -147.40  30.0  1
 9ZP  Var_12    C13   C10  O11  C12   177.91  30.0  2
 9ZP  Var_13    H121  C12  O11  C10   -60.09  30.0  3
 9ZP  Var_14    H321  C32  C31  C29   -59.84  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
 9ZP  chir_02  C28  N24  N27  C29  negativ
 9ZP  chir_03  C29  N33  C28  C31  negativ
 9ZP  chir_04  C34  N33  C38  C35  positiv
 9ZP  chir_05  C3   N2   C4   C5   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
 9ZP  plan-1  N16  0.020
 9ZP  plan-1  C18  0.020
 9ZP  plan-1  N19  0.020
 9ZP  plan-1  C20  0.020
 9ZP  plan-1  C21  0.020
 9ZP  plan-1  C22  0.020
 9ZP  plan-1  N23  0.020
 9ZP  plan-1  N24  0.020
 9ZP  plan-1  N33  0.020
 9ZP  plan-1  H22  0.020
 9ZP  plan-2  C6   0.020
 9ZP  plan-2  C8   0.020
 9ZP  plan-2  C9   0.020
 9ZP  plan-2  C10  0.020
 9ZP  plan-2  O11  0.020
 9ZP  plan-2  C13  0.020
 9ZP  plan-2  C14  0.020
 9ZP  plan-2  C15  0.020
 9ZP  plan-2  N16  0.020
 9ZP  plan-2  H9   0.020
 9ZP  plan-2  H15  0.020
 9ZP  plan-2  H14  0.020
 9ZP  plan-3  N2   0.020
 9ZP  plan-3  C3   0.020
 9ZP  plan-3  C6   0.020
 9ZP  plan-3  O7   0.020
 9ZP  plan-3  C8   0.020
 9ZP  plan-3  H2   0.020
 9ZP  plan-4  C21  0.020
 9ZP  plan-4  N24  0.020
 9ZP  plan-4  C25  0.020
 9ZP  plan-4  N26  0.020
 9ZP  plan-4  N27  0.020
 9ZP  plan-4  C28  0.020
 9ZP  plan-4  H25  0.020
 9ZP  plan-4  H27  0.020

