# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 09:13:01 2022
#   Inital geometry file: a 168 line input string
#   Ligand name: (3~{S})-3-[5-(8-cyclopropyl-2-methyl-9~{H}-pyrido[2,3-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]-4-methyl-~{N}-[(1~{R})-1-phenylethyl]pentanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](CC(=O)N[C@H](C)c1ccccc1)c2oc(nn2)c3cc4c([nH]c5c(cccc45)C6CC6)nc3C
#
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
 5ZP  5ZP  "(3~{S})-3-[5-(8-cyclopropyl-2-methyl-9~{H}-pyrido[2,3-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]-4-methyl-~{N}-[(1~{R})-1-phenylethyl]pentanamide"  ligand  71  38  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5ZP
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
 5ZP  C2   C  CR56  0   0.039  34.2252  36.7902  63.0958
 5ZP  C3   C  CR56  0   0.340  34.2052  37.4633  61.8603
 5ZP  C4   C  CR6   0   0.085  34.8165  38.7024  61.6663
 5ZP  C5   C  CR16  0  -0.354  35.4585  39.2429  62.7706
 5ZP  C6   C  CR16  0  -0.249  35.4877  38.5931  64.0109
 5ZP  N1   N  NR15  0  -0.765  33.5040  36.7064  60.9473
 5ZP  C7   C  CR16  0  -0.390  34.8738  37.3664  64.1856
 5ZP  C8   C  CR56  0   0.459  33.0726  35.5656  61.5470
 5ZP  C9   C  CR56  0   0.042  33.4952  35.5664  62.8925
 5ZP  C10  C  CR16  0  -0.276  33.1457  34.4750  63.6573
 5ZP  C11  C  CR6   0  -0.108  32.4064  33.4506  63.0596
 5ZP  C12  C  CR6   0   0.235  32.0339  33.5606  61.6969
 5ZP  C14  C  CH1   0  -0.315  34.7699  39.3560  60.3335
 5ZP  C15  C  CH2   0  -0.490  34.7401  40.8443  60.1958
 5ZP  C16  C  CH2   0  -0.471  33.5117  40.0485  59.8832
 5ZP  C17  C  CR5   0   0.454  32.0673  32.2859  63.8557
 5ZP  C18  C  CH3   0  -0.739  31.2460  32.5061  60.9860
 5ZP  C20  C  CR5   0   0.471  31.8879  31.1320  65.6278
 5ZP  C23  C  CH1   0  -0.335  31.9850  30.8160  67.0763
 5ZP  C24  C  CH2   0  -0.568  33.4501  30.9094  67.5340
 5ZP  C25  C  CH1   0  -0.230  31.0373  31.7032  67.9110
 5ZP  C26  C  C     0   0.544  34.3441  30.0769  66.6371
 5ZP  C29  C  CH1   0  -0.191  36.2443  30.1351  65.0755
 5ZP  C30  C  CH3   0  -0.667  31.0717  31.3003  69.3819
 5ZP  C31  C  CH3   0  -0.661  29.6064  31.6221  67.3843
 5ZP  C32  C  CH3   0  -0.656  37.6391  30.7359  65.1921
 5ZP  C33  C  CR6   0   0.171  35.6685  30.2745  63.6802
 5ZP  C34  C  CR16  0  -0.309  35.5082  31.5302  63.0970
 5ZP  C35  C  CR16  0  -0.234  34.9896  31.6543  61.8167
 5ZP  C36  C  CR16  0  -0.268  34.6114  30.5231  61.1032
 5ZP  C37  C  CR16  0  -0.241  34.7547  29.2696  61.6804
 5ZP  C38  C  CR16  0  -0.317  35.2829  29.1487  62.9604
 5ZP  N13  N  N     0  -0.450  32.3708  34.6138  60.9612
 5ZP  N21  N  N     0  -0.286  31.4707  30.3966  64.6617
 5ZP  N22  N  N     0  -0.332  31.5843  31.1387  63.5154
 5ZP  N28  N  NH1   0  -0.616  35.3617  30.7368  66.0599
 5ZP  O19  O  O     0  -0.423  32.2803  32.3392  65.1855
 5ZP  O27  O  O     0  -0.484  34.1269  28.8870  66.4558
 5ZP  H1   H  HCR6  0   0.250  35.9550  40.2000  62.6691
 5ZP  H2   H  HCR6  0   0.251  36.0010  39.0612  64.8405
 5ZP  H3   H  HNR5  0   0.415  33.3309  36.9532  59.9855
 5ZP  H4   H  HCR6  0   0.250  34.8966  36.8661  65.1455
 5ZP  H5   H  HCR6  0   0.268  33.4493  34.4144  64.6946
 5ZP  H6   H  HCH1  0   0.277  35.3047  38.8204  59.5536
 5ZP  H7   H  HCH2  0   0.255  35.2908  41.2845  59.3750
 5ZP  H8   H  HCH2  0   0.251  34.7357  41.4439  61.0974
 5ZP  H9   H  HCH2  0   0.249  32.6890  40.0986  60.5858
 5ZP  H10  H  HCH2  0   0.254  33.2125  39.9393  58.8489
 5ZP  H11  H  HCH3  0   0.253  31.0079  32.8505  59.9824
 5ZP  H12  H  HCH3  0   0.255  31.8086  31.5750  60.9127
 5ZP  H13  H  HCH3  0   0.251  30.3196  32.2679  61.5078
 5ZP  H14  H  HCH1  0   0.279  31.6542  29.7782  67.1742
 5ZP  H15  H  HCH2  0   0.290  33.5341  30.5121  68.5466
 5ZP  H16  H  HCH2  0   0.261  33.7681  31.9538  67.5729
 5ZP  H17  H  HCH1  0   0.235  31.3809  32.7404  67.8296
 5ZP  H18  H  HCH1  0   0.265  36.3098  29.0725  65.3122
 5ZP  H19  H  HCH3  0   0.239  30.3506  31.8880  69.9507
 5ZP  H20  H  HCH3  0   0.223  30.8095  30.2467  69.5026
 5ZP  H21  H  HCH3  0   0.237  32.0479  31.4596  69.8389
 5ZP  H22  H  HCH3  0   0.238  28.9394  32.2164  68.0094
 5ZP  H23  H  HCH3  0   0.236  29.5081  31.9959  66.3641
 5ZP  H24  H  HCH3  0   0.223  29.2448  30.5917  67.3981
 5ZP  H25  H  HCH3  0   0.244  38.0472  30.5612  66.1876
 5ZP  H26  H  HCH3  0   0.243  38.3071  30.2778  64.4640
 5ZP  H27  H  HCH3  0   0.232  37.6347  31.8119  65.0107
 5ZP  H28  H  HCR6  0   0.251  35.7910  32.4251  63.6402
 5ZP  H29  H  HCR6  0   0.256  34.8791  32.6360  61.3740
 5ZP  H30  H  HCR6  0   0.253  34.2066  30.6198  60.1039
 5ZP  H31  H  HCR6  0   0.252  34.4567  28.3832  61.1350
 5ZP  H32  H  HCR6  0   0.249  35.3989  28.1664  63.4032
 5ZP  H33  H  HNH1  0   0.402  35.4420  31.7307  66.2107

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
 5ZP  C15  C16  single    1.497  0.020  1.497
 5ZP  C15  C14  single    1.495  0.020  1.495
 5ZP  C16  C14  single    1.505  0.020  1.505
 5ZP  C14  C4   single    1.485  0.020  1.485
 5ZP  N1   C8   aromatic  1.359  0.020  1.359
 5ZP  N1   C3   aromatic  1.378  0.020  1.378
 5ZP  N13  C8   aromatic  1.320  0.020  1.320
 5ZP  N13  C12  aromatic  1.328  0.020  1.328
 5ZP  C36  C37  aromatic  1.387  0.020  1.387
 5ZP  C36  C35  aromatic  1.390  0.020  1.390
 5ZP  C18  C12  single    1.496  0.020  1.496
 5ZP  C8   C9   aromatic  1.410  0.020  1.410
 5ZP  C4   C3   aromatic  1.395  0.020  1.395
 5ZP  C4   C5   aromatic  1.387  0.020  1.387
 5ZP  C37  C38  aromatic  1.390  0.020  1.390
 5ZP  C12  C11  aromatic  1.417  0.020  1.417
 5ZP  C35  C34  aromatic  1.387  0.020  1.387
 5ZP  C3   C2   aromatic  1.407  0.020  1.407
 5ZP  C5   C6   aromatic  1.401  0.020  1.401
 5ZP  C9   C2   aromatic  1.439  0.020  1.439
 5ZP  C9   C10  aromatic  1.378  0.020  1.378
 5ZP  C2   C7   aromatic  1.393  0.020  1.393
 5ZP  C38  C33  aromatic  1.391  0.020  1.391
 5ZP  C11  C10  aromatic  1.397  0.020  1.397
 5ZP  C11  C17  single    1.451  0.020  1.451
 5ZP  C34  C33  aromatic  1.394  0.020  1.394
 5ZP  N22  C17  aromatic  1.290  0.020  1.290
 5ZP  N22  N21  aromatic  1.370  0.020  1.370
 5ZP  C33  C29  single    1.516  0.020  1.516
 5ZP  C6   C7   aromatic  1.383  0.020  1.383
 5ZP  C17  O19  aromatic  1.348  0.020  1.348
 5ZP  N21  C20  aromatic  1.284  0.020  1.284
 5ZP  C29  C32  single    1.523  0.020  1.523
 5ZP  C29  N28  single    1.453  0.020  1.453
 5ZP  O19  C20  aromatic  1.344  0.020  1.344
 5ZP  C20  C23  single    1.486  0.020  1.486
 5ZP  N28  C26  single    1.343  0.020  1.343
 5ZP  C26  O27  double    1.223  0.020  1.223
 5ZP  C26  C24  single    1.516  0.020  1.516
 5ZP  C23  C24  single    1.538  0.020  1.538
 5ZP  C23  C25  single    1.543  0.020  1.543
 5ZP  C31  C25  single    1.527  0.020  1.527
 5ZP  C25  C30  single    1.525  0.020  1.525
 5ZP  C5   H1   single    0.930  0.020  1.080
 5ZP  C6   H2   single    0.930  0.020  1.080
 5ZP  N1   H3   single    0.860  0.020  1.020
 5ZP  C7   H4   single    0.930  0.020  1.080
 5ZP  C10  H5   single    0.930  0.020  1.080
 5ZP  C14  H6   single    0.970  0.020  1.090
 5ZP  C15  H7   single    0.970  0.020  1.090
 5ZP  C15  H8   single    0.970  0.020  1.090
 5ZP  C16  H9   single    0.970  0.020  1.090
 5ZP  C16  H10  single    0.970  0.020  1.090
 5ZP  C18  H11  single    0.970  0.020  1.090
 5ZP  C18  H12  single    0.970  0.020  1.090
 5ZP  C18  H13  single    0.970  0.020  1.090
 5ZP  C23  H14  single    0.970  0.020  1.090
 5ZP  C24  H15  single    0.970  0.020  1.090
 5ZP  C24  H16  single    0.970  0.020  1.090
 5ZP  C25  H17  single    0.970  0.020  1.090
 5ZP  C29  H18  single    0.970  0.020  1.090
 5ZP  C30  H19  single    0.970  0.020  1.090
 5ZP  C30  H20  single    0.970  0.020  1.090
 5ZP  C30  H21  single    0.970  0.020  1.090
 5ZP  C31  H22  single    0.970  0.020  1.090
 5ZP  C31  H23  single    0.970  0.020  1.090
 5ZP  C31  H24  single    0.970  0.020  1.090
 5ZP  C32  H25  single    0.970  0.020  1.090
 5ZP  C32  H26  single    0.970  0.020  1.090
 5ZP  C32  H27  single    0.970  0.020  1.090
 5ZP  C34  H28  single    0.930  0.020  1.080
 5ZP  C35  H29  single    0.930  0.020  1.080
 5ZP  C36  H30  single    0.930  0.020  1.080
 5ZP  C37  H31  single    0.930  0.020  1.080
 5ZP  C38  H32  single    0.930  0.020  1.080
 5ZP  N28  H33  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
 5ZP  C9   C2   C7   134.30  3.000
 5ZP  C7   C2   C3   119.72  3.000
 5ZP  C9   C2   C3   105.99  3.000
 5ZP  N1   C3   C4   128.23  3.000
 5ZP  C4   C3   C2   122.73  3.000
 5ZP  N1   C3   C2   109.04  3.000
 5ZP  C14  C4   C5   123.88  3.000
 5ZP  C5   C4   C3   115.99  3.000
 5ZP  C14  C4   C3   120.12  3.000
 5ZP  H1   C5   C6   118.92  3.000
 5ZP  H1   C5   C4   118.81  3.000
 5ZP  C6   C5   C4   122.27  3.000
 5ZP  H2   C6   C7   119.84  3.000
 5ZP  H2   C6   C5   119.22  3.000
 5ZP  C7   C6   C5   120.95  3.000
 5ZP  H3   N1   C8   124.89  3.000
 5ZP  H3   N1   C3   125.81  3.000
 5ZP  C8   N1   C3   109.29  3.000
 5ZP  H4   C7   C6   120.83  3.000
 5ZP  H4   C7   C2   120.82  3.000
 5ZP  C6   C7   C2   118.35  3.000
 5ZP  N13  C8   C9   125.68  3.000
 5ZP  C9   C8   N1   108.99  3.000
 5ZP  N13  C8   N1   125.33  3.000
 5ZP  C10  C9   C8   116.94  3.000
 5ZP  C10  C9   C2   136.36  3.000
 5ZP  C8   C9   C2   106.69  3.000
 5ZP  H5   C10  C11  121.15  3.000
 5ZP  H5   C10  C9   120.33  3.000
 5ZP  C11  C10  C9   118.52  3.000
 5ZP  C17  C11  C12  121.90  3.000
 5ZP  C17  C11  C10  118.51  3.000
 5ZP  C12  C11  C10  119.57  3.000
 5ZP  N13  C12  C18  115.43  3.000
 5ZP  C18  C12  C11  122.74  3.000
 5ZP  N13  C12  C11  121.84  3.000
 5ZP  H6   C14  C16  115.05  3.000
 5ZP  H6   C14  C15  115.74  3.000
 5ZP  C16  C14  C15   59.85  3.000
 5ZP  H6   C14  C4   114.31  3.000
 5ZP  C16  C14  C4   119.81  3.000
 5ZP  C15  C14  C4   121.43  3.000
 5ZP  H8   C15  H7   114.11  3.000
 5ZP  H8   C15  C16  117.71  3.000
 5ZP  H7   C15  C16  118.40  3.000
 5ZP  H8   C15  C14  118.34  3.000
 5ZP  H7   C15  C14  117.69  3.000
 5ZP  C16  C15  C14   60.41  3.000
 5ZP  H10  C16  H9   114.50  3.000
 5ZP  H10  C16  C15  118.69  3.000
 5ZP  H9   C16  C15  117.61  3.000
 5ZP  H10  C16  C14  118.07  3.000
 5ZP  H9   C16  C14  117.53  3.000
 5ZP  C15  C16  C14   59.74  3.000
 5ZP  O19  C17  N22  110.76  3.000
 5ZP  O19  C17  C11  118.21  3.000
 5ZP  N22  C17  C11  131.03  3.000
 5ZP  H13  C18  H12  106.51  3.000
 5ZP  H13  C18  H11  108.97  3.000
 5ZP  H12  C18  H11  108.75  3.000
 5ZP  H13  C18  C12  111.98  3.000
 5ZP  H12  C18  C12  111.23  3.000
 5ZP  H11  C18  C12  109.31  3.000
 5ZP  O19  C20  N21  111.21  3.000
 5ZP  O19  C20  C23  119.52  3.000
 5ZP  N21  C20  C23  129.27  3.000
 5ZP  H14  C23  C25  108.14  3.000
 5ZP  H14  C23  C24  108.61  3.000
 5ZP  C25  C23  C24  112.90  3.000
 5ZP  H14  C23  C20  105.62  3.000
 5ZP  C25  C23  C20  111.40  3.000
 5ZP  C24  C23  C20  109.85  3.000
 5ZP  H16  C24  H15  107.02  3.000
 5ZP  H16  C24  C26  112.00  3.000
 5ZP  H15  C24  C26  107.68  3.000
 5ZP  H16  C24  C23  110.25  3.000
 5ZP  H15  C24  C23  109.12  3.000
 5ZP  C26  C24  C23  110.64  3.000
 5ZP  H17  C25  C31  108.58  3.000
 5ZP  H17  C25  C30  108.33  3.000
 5ZP  C31  C25  C30  109.86  3.000
 5ZP  H17  C25  C23  108.14  3.000
 5ZP  C30  C25  C23  110.84  3.000
 5ZP  C31  C25  C23  111.00  3.000
 5ZP  O27  C26  N28  123.28  3.000
 5ZP  O27  C26  C24  121.16  3.000
 5ZP  N28  C26  C24  115.55  3.000
 5ZP  H18  C29  N28  107.04  3.000
 5ZP  H18  C29  C33  108.19  3.000
 5ZP  N28  C29  C33  110.79  3.000
 5ZP  H18  C29  C32  108.22  3.000
 5ZP  N28  C29  C32  109.95  3.000
 5ZP  C33  C29  C32  112.46  3.000
 5ZP  H21  C30  H20  108.04  3.000
 5ZP  H21  C30  H19  107.15  3.000
 5ZP  H20  C30  H19  107.66  3.000
 5ZP  H21  C30  C25  112.71  3.000
 5ZP  H20  C30  C25  110.85  3.000
 5ZP  H19  C30  C25  110.22  3.000
 5ZP  H24  C31  H23  107.77  3.000
 5ZP  H24  C31  H22  107.72  3.000
 5ZP  H23  C31  H22  107.11  3.000
 5ZP  H24  C31  C25  110.86  3.000
 5ZP  H23  C31  C25  112.89  3.000
 5ZP  H22  C31  C25  110.28  3.000
 5ZP  H27  C32  H26  107.82  3.000
 5ZP  H27  C32  H25  108.14  3.000
 5ZP  H26  C32  H25  108.28  3.000
 5ZP  H27  C32  C29  111.87  3.000
 5ZP  H26  C32  C29  110.16  3.000
 5ZP  H25  C32  C29  110.46  3.000
 5ZP  C38  C33  C34  118.74  3.000
 5ZP  C34  C33  C29  120.78  3.000
 5ZP  C38  C33  C29  120.48  3.000
 5ZP  H28  C34  C35  119.08  3.000
 5ZP  H28  C34  C33  120.25  3.000
 5ZP  C35  C34  C33  120.66  3.000
 5ZP  H29  C35  C36  120.02  3.000
 5ZP  H29  C35  C34  119.79  3.000
 5ZP  C36  C35  C34  120.19  3.000
 5ZP  H30  C36  C37  120.22  3.000
 5ZP  H30  C36  C35  120.20  3.000
 5ZP  C37  C36  C35  119.58  3.000
 5ZP  H31  C37  C38  119.82  3.000
 5ZP  H31  C37  C36  120.12  3.000
 5ZP  C38  C37  C36  120.06  3.000
 5ZP  H32  C38  C37  119.72  3.000
 5ZP  H32  C38  C33  119.51  3.000
 5ZP  C37  C38  C33  120.77  3.000
 5ZP  C12  N13  C8   117.45  3.000
 5ZP  N22  N21  C20  106.99  3.000
 5ZP  N21  N22  C17  106.97  3.000
 5ZP  H33  N28  C29  117.47  3.000
 5ZP  H33  N28  C26  118.70  3.000
 5ZP  C29  N28  C26  123.23  3.000
 5ZP  C20  O19  C17  104.06  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
 5ZP  CONST_01  C8   N1   C3   C2      0.00   0.0  0
 5ZP  CONST_02  C5   C4   C3   C2      0.00   0.0  0
 5ZP  CONST_03  N1   C8   C9   C2      0.00   0.0  0
 5ZP  CONST_04  N13  C8   C9   C2    180.00   0.0  0
 5ZP  CONST_05  C11  C10  C9   C2    180.00   0.0  0
 5ZP  CONST_06  C5   C6   C7   C2      0.00   0.0  0
 5ZP  CONST_07  N13  C8   N1   C3    180.00   0.0  0
 5ZP  CONST_08  C9   C8   N1   C3      0.00   0.0  0
 5ZP  CONST_09  C6   C5   C4   C3      0.00   0.0  0
 5ZP  CONST_10  C8   C9   C2   C3      0.00   0.0  0
 5ZP  CONST_11  C10  C9   C2   C3    180.00   0.0  0
 5ZP  CONST_12  C6   C7   C2   C3      0.00   0.0  0
 5ZP  CONST_13  C8   N1   C3   C4    180.00   0.0  0
 5ZP  CONST_14  C9   C2   C3   C4    180.00   0.0  0
 5ZP  CONST_15  C7   C2   C3   C4      0.00   0.0  0
 5ZP  CONST_16  C7   C6   C5   C4      0.00   0.0  0
 5ZP  CONST_17  N1   C3   C4   C5    180.00   0.0  0
 5ZP  CONST_18  C9   C2   C7   C6    180.00   0.0  0
 5ZP  CONST_19  C12  N13  C8   N1    180.00   0.0  0
 5ZP  CONST_20  C10  C9   C8   N1    180.00   0.0  0
 5ZP  CONST_21  C9   C2   C3   N1      0.00   0.0  0
 5ZP  CONST_22  C7   C2   C3   N1    180.00   0.0  0
 5ZP  CONST_23  C8   C9   C2   C7    180.00   0.0  0
 5ZP  CONST_24  C10  C9   C2   C7      0.00   0.0  0
 5ZP  CONST_25  C11  C12  N13  C8      0.00   0.0  0
 5ZP  CONST_26  C11  C10  C9   C8      0.00   0.0  0
 5ZP  CONST_27  C12  N13  C8   C9      0.00   0.0  0
 5ZP  CONST_28  C12  C11  C10  C9      0.00   0.0  0
 5ZP  CONST_29  C17  C11  C10  C9    180.00   0.0  0
 5ZP  CONST_30  N13  C8   C9   C10     0.00   0.0  0
 5ZP  CONST_31  N13  C12  C11  C10     0.00   0.0  0
 5ZP  CONST_32  N22  C17  C11  C10   180.00   0.0  0
 5ZP  CONST_33  O19  C17  C11  C10     0.00   0.0  0
 5ZP  CONST_34  N21  N22  C17  C11   180.00   0.0  0
 5ZP  CONST_35  C20  O19  C17  C11   180.00   0.0  0
 5ZP  CONST_36  N22  C17  C11  C12     0.00   0.0  0
 5ZP  CONST_37  O19  C17  C11  C12   180.00   0.0  0
 5ZP  CONST_38  N13  C12  C11  C17   180.00   0.0  0
 5ZP  CONST_39  C20  N21  N22  C17     0.00   0.0  0
 5ZP  CONST_40  N21  C20  O19  C17     0.00   0.0  0
 5ZP  CONST_41  N22  C17  O19  C20     0.00   0.0  0
 5ZP  CONST_42  C36  C37  C38  C33     0.00   0.0  0
 5ZP  CONST_43  C36  C35  C34  C33     0.00   0.0  0
 5ZP  CONST_44  C37  C36  C35  C34     0.00   0.0  0
 5ZP  CONST_45  C37  C38  C33  C34     0.00   0.0  0
 5ZP  CONST_46  C38  C37  C36  C35     0.00   0.0  0
 5ZP  CONST_47  C38  C33  C34  C35     0.00   0.0  0
 5ZP  CONST_48  O19  C17  N22  N21     0.00   0.0  0
 5ZP  CONST_49  O19  C20  N21  N22     0.00   0.0  0
 5ZP  CONST_50  C14  C4   C3   C2    180.00   0.0  0
 5ZP  CONST_51  C14  C4   C5   C6    180.00   0.0  0
 5ZP  CONST_52  C14  C4   C3   N1      0.00   0.0  0
 5ZP  CONST_53  C18  C12  N13  C8    180.00   0.0  0
 5ZP  CONST_54  C18  C12  C11  C10   180.00   0.0  0
 5ZP  CONST_55  C18  C12  C11  C17     0.00   0.0  0
 5ZP  CONST_56  C23  C20  O19  C17   180.00   0.0  0
 5ZP  CONST_57  N22  N21  C20  C23   180.00   0.0  0
 5ZP  CONST_58  C37  C38  C33  C29   180.00   0.0  0
 5ZP  CONST_59  C35  C34  C33  C29   180.00   0.0  0
 5ZP  CONST_60  H3   N1   C3   C2    180.00   0.0  0
 5ZP  CONST_61  H5   C10  C9   C2      0.00   0.0  0
 5ZP  CONST_62  H2   C6   C7   C2    180.00   0.0  0
 5ZP  CONST_63  H1   C5   C4   C3    180.00   0.0  0
 5ZP  CONST_64  H4   C7   C2   C3    180.00   0.0  0
 5ZP  CONST_65  H3   N1   C3   C4      0.00   0.0  0
 5ZP  CONST_66  H2   C6   C5   C4    180.00   0.0  0
 5ZP  CONST_67  H4   C7   C6   C5    180.00   0.0  0
 5ZP  CONST_68  H1   C5   C6   C7    180.00   0.0  0
 5ZP  CONST_69  H5   C10  C9   C8    180.00   0.0  0
 5ZP  CONST_70  H3   N1   C8   C9    180.00   0.0  0
 5ZP  CONST_71  H4   C7   C2   C9      0.00   0.0  0
 5ZP  CONST_72  H5   C10  C11  C12   180.00   0.0  0
 5ZP  CONST_73  H1   C5   C4   C14     0.00   0.0  0
 5ZP  CONST_74  H5   C10  C11  C17     0.00   0.0  0
 5ZP  CONST_75  H31  C37  C38  C33   180.00   0.0  0
 5ZP  CONST_76  H29  C35  C34  C33   180.00   0.0  0
 5ZP  CONST_77  H30  C36  C35  C34   180.00   0.0  0
 5ZP  CONST_78  H32  C38  C33  C34   180.00   0.0  0
 5ZP  CONST_79  H31  C37  C36  C35   180.00   0.0  0
 5ZP  CONST_80  H32  C38  C37  C36   180.00   0.0  0
 5ZP  CONST_81  H28  C34  C35  C36   180.00   0.0  0
 5ZP  CONST_82  H29  C35  C36  C37   180.00   0.0  0
 5ZP  CONST_83  H30  C36  C37  C38   180.00   0.0  0
 5ZP  CONST_84  H28  C34  C33  C38   180.00   0.0  0
 5ZP  CONST_85  H3   N1   C8   N13     0.00   0.0  0
 5ZP  CONST_86  C29  N28  C26  C24   180.00   0.0  0
 5ZP  CONST_87  O27  C26  N28  C29     0.00   0.0  0
 5ZP  CONST_88  H33  N28  C26  C24     0.00   0.0  0
 5ZP  CONST_89  H33  N28  C26  O27   180.00   0.0  0
 5ZP  Var_01    C15  C14  C4   C3    148.09  30.0  2
 5ZP  Var_02    C16  C14  C4   C3     77.25  30.0  2
 5ZP  Var_03    C16  C15  C14  C4   -108.60  30.0  1
 5ZP  Var_04    C15  C14  C4   C5    -32.70  30.0  2
 5ZP  Var_05    C16  C14  C4   C5   -103.54  30.0  2
 5ZP  Var_06    H6   C14  C4   C3    -65.34  30.0  2
 5ZP  Var_07    H7   C15  C14  C4    142.76  30.0  1
 5ZP  Var_08    H8   C15  C14  C4     -1.06  30.0  1
 5ZP  Var_09    H9   C16  C14  C4      3.72  30.0  1
 5ZP  Var_10    H10  C16  C14  C4   -140.18  30.0  1
 5ZP  Var_11    H6   C14  C4   C5    113.87  30.0  2
 5ZP  Var_12    H9   C16  C15  C14   107.39  30.0  1
 5ZP  Var_13    H10  C16  C15  C14  -107.56  30.0  1
 5ZP  Var_14    H7   C15  C16  C14   107.49  30.0  1
 5ZP  Var_15    H8   C15  C16  C14  -108.56  30.0  1
 5ZP  Var_16    H6   C14  C16  C15  -106.43  30.0  1
 5ZP  Var_17    H11  C18  C12  C11   175.04  30.0  2
 5ZP  Var_18    H12  C18  C12  C11   -64.86  30.0  2
 5ZP  Var_19    H13  C18  C12  C11    54.19  30.0  2
 5ZP  Var_20    H11  C18  C12  N13    -5.26  30.0  2
 5ZP  Var_21    H12  C18  C12  N13   114.84  30.0  2
 5ZP  Var_22    H13  C18  C12  N13  -126.11  30.0  2
 5ZP  Var_23    N28  C26  C24  C23   123.97  30.0  2
 5ZP  Var_24    O27  C26  C24  C23   -55.39  30.0  2
 5ZP  Var_25    H22  C31  C25  C23   177.41  30.0  3
 5ZP  Var_26    H23  C31  C25  C23   -62.83  30.0  3
 5ZP  Var_27    H24  C31  C25  C23    58.20  30.0  3
 5ZP  Var_28    H19  C30  C25  C23  -176.24  30.0  3
 5ZP  Var_29    H20  C30  C25  C23   -57.14  30.0  3
 5ZP  Var_30    H21  C30  C25  C23    64.10  30.0  3
 5ZP  Var_31    H22  C31  C25  C30    54.46  30.0  3
 5ZP  Var_32    H23  C31  C25  C30   174.23  30.0  3
 5ZP  Var_33    H24  C31  C25  C30   -64.75  30.0  3
 5ZP  Var_34    H19  C30  C25  C31   -53.20  30.0  3
 5ZP  Var_35    H20  C30  C25  C31    65.90  30.0  3
 5ZP  Var_36    H21  C30  C25  C31  -172.86  30.0  3
 5ZP  Var_37    H15  C24  C26  N28  -116.86  30.0  3
 5ZP  Var_38    H16  C24  C26  N28     0.53  30.0  3
 5ZP  Var_39    H15  C24  C26  O27    63.78  30.0  3
 5ZP  Var_40    H16  C24  C26  O27  -178.83  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
 5ZP  chir_02  C23  C20  C24  C25  negativ
 5ZP  chir_03  C29  N28  C33  C32  negativ
 5ZP  chir_04  C14  C15  C16  C4   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
 5ZP  plan-1  C11  0.020
 5ZP  plan-1  C17  0.020
 5ZP  plan-1  C20  0.020
 5ZP  plan-1  C23  0.020
 5ZP  plan-1  N21  0.020
 5ZP  plan-1  N22  0.020
 5ZP  plan-1  O19  0.020
 5ZP  plan-2  C29  0.020
 5ZP  plan-2  C33  0.020
 5ZP  plan-2  C34  0.020
 5ZP  plan-2  C35  0.020
 5ZP  plan-2  C36  0.020
 5ZP  plan-2  C37  0.020
 5ZP  plan-2  C38  0.020
 5ZP  plan-2  H28  0.020
 5ZP  plan-2  H29  0.020
 5ZP  plan-2  H30  0.020
 5ZP  plan-2  H31  0.020
 5ZP  plan-2  H32  0.020
 5ZP  plan-3  C2   0.020
 5ZP  plan-3  C3   0.020
 5ZP  plan-3  C4   0.020
 5ZP  plan-3  C5   0.020
 5ZP  plan-3  C6   0.020
 5ZP  plan-3  N1   0.020
 5ZP  plan-3  C7   0.020
 5ZP  plan-3  C8   0.020
 5ZP  plan-3  C9   0.020
 5ZP  plan-3  C10  0.020
 5ZP  plan-3  C11  0.020
 5ZP  plan-3  C12  0.020
 5ZP  plan-3  C14  0.020
 5ZP  plan-3  C17  0.020
 5ZP  plan-3  C18  0.020
 5ZP  plan-3  N13  0.020
 5ZP  plan-3  H1   0.020
 5ZP  plan-3  H2   0.020
 5ZP  plan-3  H3   0.020
 5ZP  plan-3  H4   0.020
 5ZP  plan-3  H5   0.020
 5ZP  plan-4  C24  0.020
 5ZP  plan-4  C26  0.020
 5ZP  plan-4  C29  0.020
 5ZP  plan-4  N28  0.020
 5ZP  plan-4  O27  0.020
 5ZP  plan-4  H33  0.020

