# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun  4 05:19:54 2020
#   Inital geometry file: a 206 line input string
#   Ligand name: N~2~-{4-[6-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)-1H-benzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl}-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methyl-L-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1nc(N[C@@H](Cc2ccc3OC(C)(C)OCc3c2)C(=O)NC)nc(n1)n4cnc5ccc(cc45)C(=O)N6CCCc7ccccc67
#
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
 5JZ  5JZ  N~2~-{4-[6-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)-1H-benzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl}-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methyl-L-alaninamide  ligand  87  49  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5JZ
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
 5JZ  C4    C  CH3   0  -0.517    3.2490   5.8644  -0.6138
 5JZ  C5    C  CR16  0  -0.256  -10.1641   0.5363   2.2098
 5JZ  C6    C  CR16  0  -0.273   -9.2543  -0.3794   2.7281
 5JZ  C7    C  CR16  0  -0.305   -9.9464   1.0677   0.9521
 5JZ  C8    C  CR16  0  -0.283   -8.1391  -0.7376   1.9947
 5JZ  C10   C  CR6   0  -0.095   -4.4478  -1.3044  -0.1829
 5JZ  C13   C  CR16  0  -0.373    6.1698  -0.5074  -0.8672
 5JZ  C15   C  CR15  0   0.136   -0.3098  -2.2235  -1.6821
 5JZ  C17   C  CH2   0  -0.487   -8.6682   1.2970  -1.1897
 5JZ  C20   C  CH2   0  -0.561    5.4737   1.9119  -0.7639
 5JZ  C21   C  CR6   0   0.137    6.0509   0.6707  -0.1425
 5JZ  C22   C  CR16  0  -0.267   -4.6671  -2.5422  -0.8077
 5JZ  C24   C  CR56  0   0.351   -2.1612  -1.4119  -0.7805
 5JZ  C26   C  CR6   0   0.368    7.0623  -1.6531   1.0391
 5JZ  C28   C  CR56  0   0.126   -2.3724  -2.6478  -1.4103
 5JZ  C9    C  CR16  0  -0.301    6.4640   0.6672   1.1904
 5JZ  C14   C  CR16  0  -0.305   -3.6361  -3.2278  -1.4191
 5JZ  C12   C  CR16  0  -0.342    6.9637  -0.4786   1.7811
 5JZ  C11   C  CR16  0  -0.304   -3.1846  -0.7274  -0.1434
 5JZ  C16   C  CH2   0  -0.448   -7.3261   0.9608  -1.8214
 5JZ  C18   C  CH2   0  -0.339   -6.9308  -0.4628  -1.4685
 5JZ  C19   C  CH2   0  -0.201    6.8156  -2.9446  -1.0735
 5JZ  C1    C  CH2   0  -0.178    0.2090   3.9627   1.6174
 5JZ  C23   C  CR6   0   0.045   -8.8238   0.7274   0.1963
 5JZ  C25   C  CR6   0   0.327   -7.9053  -0.1751   0.7372
 5JZ  C27   C  CR6   0  -0.062    6.6707  -1.6710  -0.2948
 5JZ  C30   C  CR6   0   0.646    1.8975   0.9906  -0.4554
 5JZ  C31   C  CR6   0   0.659   -0.0572  -0.0673  -0.5477
 5JZ  C29   C  CR6   0   0.637    0.0884   1.8684   0.5193
 5JZ  C36   C  CH1   0  -0.169    4.0228   2.1640  -0.3336
 5JZ  C33   C  C     0   0.511   -5.5426  -0.6268   0.5741
 5JZ  C34   C  C     0   0.555    3.5342   3.4700  -0.9646
 5JZ  C35   C  CT    0   0.421    7.3118  -3.9967   0.9821
 5JZ  N37   N  N     0  -0.446   -1.1970  -3.1189  -1.9571
 5JZ  N40   N  N     0  -0.519    1.2132  -0.0744  -0.8891
 5JZ  N38   N  N     0  -0.517    1.3697   1.9910   0.2566
 5JZ  N39   N  N     0  -0.505   -0.6918   0.8546   0.1476
 5JZ  N41   N  NH1   0  -0.622    3.6268   4.5426  -0.1732
 5JZ  N42   N  NH1   0  -0.649    3.1940   1.0613  -0.7456
 5JZ  N43   N  NR5   0  -0.638   -0.8094  -1.1559  -0.9707
 5JZ  N44   N  NT    0  -0.574   -6.7751  -0.5735  -0.0191
 5JZ  O46   O  O     0  -0.453   -5.3240  -0.1875   1.6895
 5JZ  O47   O  O     0  -0.491    3.1582   3.5156  -2.1250
 5JZ  O48   O  O2    0  -0.483    7.6246  -3.8671  -0.3748
 5JZ  O49   O  O2    0  -0.493    7.5605  -2.7544   1.6455
 5JZ  O45   O  O2    0  -0.434   -0.5293   2.7992   1.2064
 5JZ  H4    H  HCH3  0   0.244    3.8359   6.1797  -1.4760
 5JZ  H4A   H  HCH3  0   0.237    2.1923   5.9158  -0.8810
 5JZ  H4B   H  HCH3  0   0.252    3.4315   6.5622   0.1979
 5JZ  H6    H  HCR6  0   0.256   -9.4190  -0.8229   3.7013
 5JZ  H7    H  HCR6  0   0.251  -10.6601   1.7678   0.5329
 5JZ  H8    H  HCR6  0   0.262   -7.4554  -1.4708   2.3992
 5JZ  H13   H  HCR6  0   0.256    5.8845  -0.5244  -1.9148
 5JZ  H15   H  HCR5  0   0.309    0.7313  -2.2644  -1.9601
 5JZ  H17   H  HCH2  0   0.259   -8.8226   2.3777  -1.1645
 5JZ  H17A  H  HCH2  0   0.253   -9.4712   0.8932  -1.8138
 5JZ  H20   H  HCH2  0   0.282    6.0614   2.7852  -0.4746
 5JZ  H20A  H  HCH2  0   0.274    5.5186   1.8468  -1.8539
 5JZ  H22   H  HCR6  0   0.272   -5.6595  -2.9744  -0.8017
 5JZ  H32   H  HCH3  0   0.238   -1.0474   4.3117   3.3407
 5JZ  H32A  H  HCH3  0   0.241   -0.1882   5.7267   2.7391
 5JZ  H32B  H  HCH3  0   0.238   -1.5969   5.1278   1.8675
 5JZ  H9    H  HCR6  0   0.252    6.3974   1.5744   1.7801
 5JZ  H14   H  HCR6  0   0.269   -3.8039  -4.1866  -1.8908
 5JZ  H12   H  HCR6  0   0.263    7.2809  -0.4697   2.8165
 5JZ  H11   H  HCR6  0   0.288   -3.0117   0.2154   0.3512
 5JZ  H16   H  HCH2  0   0.252   -7.3809   1.0703  -2.9053
 5JZ  H16A  H  HCH2  0   0.240   -6.5470   1.6410  -1.4685
 5JZ  H18   H  HCH2  0   0.256   -7.6917  -1.1721  -1.8034
 5JZ  H18A  H  HCH2  0   0.281   -6.0000  -0.7290  -1.9594
 5JZ  H19   H  HCH2  0   0.241    5.8320  -3.3721  -1.3056
 5JZ  H19A  H  HCH2  0   0.269    7.3124  -2.7558  -2.0269
 5JZ  H1    H  HCH2  0   0.238    0.5654   4.4935   0.7321
 5JZ  H1A   H  HCH2  0   0.239    1.0820   3.6600   2.1972
 5JZ  H36   H  HCH1  0   0.281    3.9884   2.2509   0.7573
 5JZ  HN41  H  HNH1  0   0.405    3.8545   4.4140   0.7982
 5JZ  HN42  H  HNH1  0   0.410    3.5857   0.3131  -1.2960
 5JZ  C2    C  CH3   0  -0.698    5.8645  -4.4133   1.2234
 5JZ  C3    C  CH3   0  -0.688    8.2860  -4.9946   1.5710
 5JZ  H5    H  HCR6  0   0.253  -11.0391   0.8230   2.7783
 5JZ  C32   C  CH3   0  -0.688   -0.7186   4.8243   2.4370
 5JZ  H2    H  HCH3  0   0.252    5.7146  -4.6284   2.2810
 5JZ  H2A   H  HCH3  0   0.248    5.1443  -3.6450   0.9390
 5JZ  H2B   H  HCH3  0   0.248    5.6324  -5.3170   0.6594
 5JZ  H3    H  HCH3  0   0.242    8.1091  -5.9847   1.1522
 5JZ  H3A   H  HCH3  0   0.248    9.3166  -4.7085   1.3594
 5JZ  H3B   H  HCH3  0   0.242    8.1570  -5.0592   2.6507

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
 5JZ  C4   N41   single    1.444  0.020  1.444
 5JZ  C5   C6    aromatic  1.391  0.020  1.391
 5JZ  C5   C7    aromatic  1.383  0.020  1.383
 5JZ  C6   C8    aromatic  1.382  0.020  1.382
 5JZ  C7   C23   aromatic  1.395  0.020  1.395
 5JZ  C8   C25   aromatic  1.397  0.020  1.397
 5JZ  C10  C22   aromatic  1.404  0.020  1.404
 5JZ  C10  C11   aromatic  1.389  0.020  1.389
 5JZ  C10  C33   single    1.494  0.020  1.494
 5JZ  C13  C21   aromatic  1.388  0.020  1.388
 5JZ  C13  C27   aromatic  1.390  0.020  1.390
 5JZ  C15  N37   aromatic  1.290  0.020  1.290
 5JZ  C15  N43   aromatic  1.377  0.020  1.377
 5JZ  C17  C16   single    1.521  0.020  1.521
 5JZ  C17  C23   single    1.507  0.020  1.507
 5JZ  C20  C21   single    1.503  0.020  1.503
 5JZ  C20  C36   single    1.534  0.020  1.534
 5JZ  C21  C9    aromatic  1.395  0.020  1.395
 5JZ  C22  C14   aromatic  1.381  0.020  1.381
 5JZ  C24  C28   aromatic  1.403  0.020  1.403
 5JZ  C24  C11   aromatic  1.386  0.020  1.386
 5JZ  C24  N43   aromatic  1.389  0.020  1.389
 5JZ  C26  C12   aromatic  1.393  0.020  1.393
 5JZ  C26  C27   aromatic  1.390  0.020  1.390
 5JZ  C26  O49   single    1.352  0.020  1.352
 5JZ  C28  C14   aromatic  1.390  0.020  1.390
 5JZ  C28  N37   aromatic  1.379  0.020  1.379
 5JZ  C32  C1    single    1.508  0.020  1.508
 5JZ  C2   C35   single    1.525  0.020  1.525
 5JZ  C3   C35   single    1.514  0.020  1.514
 5JZ  C9   C12   aromatic  1.383  0.020  1.383
 5JZ  C16  C18   single    1.519  0.020  1.519
 5JZ  C18  N44   single    1.462  0.020  1.462
 5JZ  C19  C27   single    1.500  0.020  1.500
 5JZ  C19  O48   single    1.412  0.020  1.412
 5JZ  C1   O45   single    1.438  0.020  1.438
 5JZ  C23  C25   aromatic  1.397  0.020  1.397
 5JZ  C25  N44   single    1.417  0.020  1.417
 5JZ  C30  N40   aromatic  1.338  0.020  1.338
 5JZ  C30  N38   aromatic  1.336  0.020  1.336
 5JZ  C30  N42   single    1.331  0.020  1.331
 5JZ  C31  N40   aromatic  1.315  0.020  1.315
 5JZ  C31  N39   aromatic  1.318  0.020  1.318
 5JZ  C31  N43   single    1.389  0.020  1.389
 5JZ  C29  N38   aromatic  1.314  0.020  1.314
 5JZ  C29  N39   aromatic  1.332  0.020  1.332
 5JZ  C29  O45   single    1.311  0.020  1.311
 5JZ  C36  C34   single    1.531  0.020  1.531
 5JZ  C36  N42   single    1.440  0.020  1.440
 5JZ  C33  N44   single    1.369  0.020  1.369
 5JZ  C33  O46   double    1.219  0.020  1.219
 5JZ  C34  N41   single    1.336  0.020  1.336
 5JZ  C34  O47   double    1.221  0.020  1.221
 5JZ  C35  O48   single    1.398  0.020  1.398
 5JZ  C35  O49   single    1.430  0.020  1.430
 5JZ  C4   H4    single    0.970  0.020  1.090
 5JZ  C4   H4A   single    0.970  0.020  1.090
 5JZ  C4   H4B   single    0.970  0.020  1.090
 5JZ  C5   H5    single    0.930  0.020  1.080
 5JZ  C6   H6    single    0.930  0.020  1.080
 5JZ  C7   H7    single    0.930  0.020  1.080
 5JZ  C8   H8    single    0.930  0.020  1.080
 5JZ  C13  H13   single    0.930  0.020  1.080
 5JZ  C15  H15   single    0.930  0.020  1.080
 5JZ  C17  H17   single    0.970  0.020  1.090
 5JZ  C17  H17A  single    0.970  0.020  1.090
 5JZ  C20  H20   single    0.970  0.020  1.090
 5JZ  C20  H20A  single    0.970  0.020  1.090
 5JZ  C22  H22   single    0.930  0.020  1.080
 5JZ  C32  H32   single    0.970  0.020  1.090
 5JZ  C32  H32A  single    0.970  0.020  1.090
 5JZ  C32  H32B  single    0.970  0.020  1.090
 5JZ  C2   H2    single    0.970  0.020  1.090
 5JZ  C2   H2A   single    0.970  0.020  1.090
 5JZ  C2   H2B   single    0.970  0.020  1.090
 5JZ  C3   H3    single    0.970  0.020  1.090
 5JZ  C3   H3A   single    0.970  0.020  1.090
 5JZ  C3   H3B   single    0.970  0.020  1.090
 5JZ  C9   H9    single    0.930  0.020  1.080
 5JZ  C14  H14   single    0.930  0.020  1.080
 5JZ  C12  H12   single    0.930  0.020  1.080
 5JZ  C11  H11   single    0.930  0.020  1.080
 5JZ  C16  H16   single    0.970  0.020  1.090
 5JZ  C16  H16A  single    0.970  0.020  1.090
 5JZ  C18  H18   single    0.970  0.020  1.090
 5JZ  C18  H18A  single    0.970  0.020  1.090
 5JZ  C19  H19   single    0.970  0.020  1.090
 5JZ  C19  H19A  single    0.970  0.020  1.090
 5JZ  C1   H1    single    0.970  0.020  1.090
 5JZ  C1   H1A   single    0.970  0.020  1.090
 5JZ  C36  H36   single    0.970  0.020  1.090
 5JZ  N41  HN41  single    0.860  0.020  1.020
 5JZ  N42  HN42  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
 5JZ  H4B   C4   H4A   108.40  3.000
 5JZ  H4B   C4   H4    108.36  3.000
 5JZ  H4A   C4   H4    108.31  3.000
 5JZ  H4B   C4   N41   108.43  3.000
 5JZ  H4A   C4   N41   111.80  3.000
 5JZ  H4    C4   N41   111.44  3.000
 5JZ  H5    C5   C7    120.23  3.000
 5JZ  H5    C5   C6    120.50  3.000
 5JZ  C7    C5   C6    119.27  3.000
 5JZ  H6    C6   C8    119.59  3.000
 5JZ  H6    C6   C5    120.36  3.000
 5JZ  C8    C6   C5    120.04  3.000
 5JZ  H7    C7   C23   118.53  3.000
 5JZ  H7    C7   C5    119.76  3.000
 5JZ  C23   C7   C5    121.71  3.000
 5JZ  H8    C8   C25   120.26  3.000
 5JZ  H8    C8   C6    119.18  3.000
 5JZ  C25   C8   C6    120.55  3.000
 5JZ  C33   C10  C11   117.62  3.000
 5JZ  C33   C10  C22   120.74  3.000
 5JZ  C11   C10  C22   121.39  3.000
 5JZ  H13   C13  C27   118.61  3.000
 5JZ  H13   C13  C21   119.62  3.000
 5JZ  C27   C13  C21   121.75  3.000
 5JZ  H15   C15  N43   120.86  3.000
 5JZ  H15   C15  N37   125.64  3.000
 5JZ  N43   C15  N37   113.50  3.000
 5JZ  H17A  C17  H17   105.94  3.000
 5JZ  H17A  C17  C23   108.02  3.000
 5JZ  H17   C17  C23   109.77  3.000
 5JZ  H17A  C17  C16   109.22  3.000
 5JZ  H17   C17  C16   110.68  3.000
 5JZ  C23   C17  C16   112.94  3.000
 5JZ  H20A  C20  H20   106.85  3.000
 5JZ  H20A  C20  C36   109.17  3.000
 5JZ  H20   C20  C36   107.66  3.000
 5JZ  H20A  C20  C21   110.32  3.000
 5JZ  H20   C20  C21   110.13  3.000
 5JZ  C36   C20  C21   112.51  3.000
 5JZ  C9    C21  C20   120.70  3.000
 5JZ  C9    C21  C13   118.11  3.000
 5JZ  C20   C21  C13   121.19  3.000
 5JZ  H22   C22  C14   119.26  3.000
 5JZ  H22   C22  C10   119.52  3.000
 5JZ  C14   C22  C10   121.22  3.000
 5JZ  N43   C24  C11   133.66  3.000
 5JZ  N43   C24  C28   104.32  3.000
 5JZ  C11   C24  C28   122.01  3.000
 5JZ  O49   C26  C27   121.57  3.000
 5JZ  O49   C26  C12   118.29  3.000
 5JZ  C27   C26  C12   120.13  3.000
 5JZ  N37   C28  C14   129.01  3.000
 5JZ  N37   C28  C24   110.52  3.000
 5JZ  C14   C28  C24   120.47  3.000
 5JZ  H9    C9   C12   118.90  3.000
 5JZ  H9    C9   C21   119.96  3.000
 5JZ  C12   C9   C21   121.14  3.000
 5JZ  H14   C14  C28   120.90  3.000
 5JZ  H14   C14  C22   121.16  3.000
 5JZ  C28   C14  C22   117.94  3.000
 5JZ  H12   C12  C9    120.50  3.000
 5JZ  H12   C12  C26   119.70  3.000
 5JZ  C9    C12  C26   119.79  3.000
 5JZ  H11   C11  C24   121.60  3.000
 5JZ  H11   C11  C10   121.45  3.000
 5JZ  C24   C11  C10   116.94  3.000
 5JZ  H16A  C16  H16   107.11  3.000
 5JZ  H16A  C16  C18   108.83  3.000
 5JZ  H16   C16  C18   109.76  3.000
 5JZ  H16A  C16  C17   110.94  3.000
 5JZ  H16   C16  C17   110.26  3.000
 5JZ  C18   C16  C17   109.90  3.000
 5JZ  H18A  C18  H18   107.42  3.000
 5JZ  H18A  C18  N44   109.79  3.000
 5JZ  H18   C18  N44   109.20  3.000
 5JZ  H18A  C18  C16   110.36  3.000
 5JZ  H18   C18  C16   110.84  3.000
 5JZ  N44   C18  C16   109.21  3.000
 5JZ  H19A  C19  H19   106.89  3.000
 5JZ  H19A  C19  O48   106.52  3.000
 5JZ  H19   C19  O48   111.32  3.000
 5JZ  H19A  C19  C27   110.53  3.000
 5JZ  H19   C19  C27   110.74  3.000
 5JZ  O48   C19  C27   110.69  3.000
 5JZ  H1A   C1   H1    107.73  3.000
 5JZ  H1A   C1   O45   109.78  3.000
 5JZ  H1    C1   O45   109.22  3.000
 5JZ  H1A   C1   C32   111.22  3.000
 5JZ  H1    C1   C32   111.32  3.000
 5JZ  O45   C1   C32   107.57  3.000
 5JZ  C25   C23  C17   122.18  3.000
 5JZ  C25   C23  C7    118.48  3.000
 5JZ  C17   C23  C7    119.29  3.000
 5JZ  N44   C25  C23   119.97  3.000
 5JZ  N44   C25  C8    120.04  3.000
 5JZ  C23   C25  C8    119.91  3.000
 5JZ  C19   C27  C26   118.80  3.000
 5JZ  C19   C27  C13   122.13  3.000
 5JZ  C26   C27  C13   119.07  3.000
 5JZ  N42   C30  N38   117.47  3.000
 5JZ  N42   C30  N40   118.03  3.000
 5JZ  N38   C30  N40   124.50  3.000
 5JZ  N43   C31  N39   116.62  3.000
 5JZ  N43   C31  N40   116.08  3.000
 5JZ  N39   C31  N40   127.29  3.000
 5JZ  O45   C29  N39   114.23  3.000
 5JZ  O45   C29  N38   119.86  3.000
 5JZ  N39   C29  N38   125.91  3.000
 5JZ  H36   C36  N42   109.14  3.000
 5JZ  H36   C36  C34   109.45  3.000
 5JZ  N42   C36  C34   110.60  3.000
 5JZ  H36   C36  C20   108.79  3.000
 5JZ  N42   C36  C20   109.78  3.000
 5JZ  C34   C36  C20   109.05  3.000
 5JZ  O46   C33  N44   122.97  3.000
 5JZ  O46   C33  C10   119.73  3.000
 5JZ  N44   C33  C10   117.26  3.000
 5JZ  O47   C34  N41   123.67  3.000
 5JZ  O47   C34  C36   121.47  3.000
 5JZ  N41   C34  C36   114.75  3.000
 5JZ  O49   C35  O48   109.31  3.000
 5JZ  O49   C35  C3    106.27  3.000
 5JZ  O48   C35  C3    107.13  3.000
 5JZ  O49   C35  C2    109.20  3.000
 5JZ  O48   C35  C2    113.02  3.000
 5JZ  C3    C35  C2    111.66  3.000
 5JZ  C28   N37  C15   105.34  3.000
 5JZ  C31   N40  C30   113.92  3.000
 5JZ  C29   N38  C30   114.95  3.000
 5JZ  C29   N39  C31   113.43  3.000
 5JZ  HN41  N41  C34   119.01  3.000
 5JZ  HN41  N41  C4    118.10  3.000
 5JZ  C34   N41  C4    122.42  3.000
 5JZ  HN42  N42  C36   120.08  3.000
 5JZ  HN42  N42  C30   117.27  3.000
 5JZ  C36   N42  C30   122.63  3.000
 5JZ  C31   N43  C24   129.03  3.000
 5JZ  C31   N43  C15   124.64  3.000
 5JZ  C24   N43  C15   106.32  3.000
 5JZ  C33   N44  C25   119.85  3.000
 5JZ  C33   N44  C18   121.90  3.000
 5JZ  C25   N44  C18   115.02  3.000
 5JZ  C35   O48  C19   114.36  3.000
 5JZ  C35   O49  C26   115.81  3.000
 5JZ  C29   O45  C1    118.83  3.000
 5JZ  H2B   C2   H2A   107.96  3.000
 5JZ  H2B   C2   H2    108.01  3.000
 5JZ  H2A   C2   H2    107.53  3.000
 5JZ  H2B   C2   C35   110.28  3.000
 5JZ  H2A   C2   C35   113.13  3.000
 5JZ  H2    C2   C35   109.76  3.000
 5JZ  H3B   C3   H3A   108.66  3.000
 5JZ  H3B   C3   H3    107.93  3.000
 5JZ  H3A   C3   H3    108.50  3.000
 5JZ  H3B   C3   C35   110.40  3.000
 5JZ  H3A   C3   C35   111.09  3.000
 5JZ  H3    C3   C35   110.18  3.000
 5JZ  H32B  C32  H32A  107.86  3.000
 5JZ  H32B  C32  H32   108.74  3.000
 5JZ  H32A  C32  H32   107.85  3.000
 5JZ  H32B  C32  C1    111.76  3.000
 5JZ  H32A  C32  C1    108.93  3.000
 5JZ  H32   C32  C1    111.56  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
 5JZ  CONST_01  C25   C8   C6   C5     0.00   0.0  0
 5JZ  CONST_02  C25   C23  C7   C5     0.00   0.0  0
 5JZ  CONST_03  C23   C7   C5   C6     0.00   0.0  0
 5JZ  CONST_04  C23   C25  C8   C6     0.00   0.0  0
 5JZ  CONST_05  C8    C6   C5   C7     0.00   0.0  0
 5JZ  CONST_06  C8    C25  C23  C7     0.00   0.0  0
 5JZ  CONST_07  C28   C14  C22  C10    0.00   0.0  0
 5JZ  CONST_08  C28   C24  C11  C10    0.00   0.0  0
 5JZ  CONST_09  N43   C24  C11  C10  180.00   0.0  0
 5JZ  CONST_10  C12   C9   C21  C13    0.00   0.0  0
 5JZ  CONST_11  C12   C26  C27  C13    0.00   0.0  0
 5JZ  CONST_12  C24   C28  N37  C15    0.00   0.0  0
 5JZ  CONST_13  C14   C28  N37  C15  180.00   0.0  0
 5JZ  CONST_14  C28   C24  N43  C15    0.00   0.0  0
 5JZ  CONST_15  C11   C24  N43  C15  180.00   0.0  0
 5JZ  CONST_16  N40   C31  N43  C15    0.00   0.0  0
 5JZ  CONST_17  N39   C31  N43  C15  180.00   0.0  0
 5JZ  CONST_18  C26   C27  C13  C21    0.00   0.0  0
 5JZ  CONST_19  C26   C12  C9   C21    0.00   0.0  0
 5JZ  CONST_20  C24   C11  C10  C22    0.00   0.0  0
 5JZ  CONST_21  C24   C28  C14  C22    0.00   0.0  0
 5JZ  CONST_22  N37   C28  C14  C22  180.00   0.0  0
 5JZ  CONST_23  N37   C15  N43  C24    0.00   0.0  0
 5JZ  CONST_24  N40   C31  N43  C24  180.00   0.0  0
 5JZ  CONST_25  N39   C31  N43  C24    0.00   0.0  0
 5JZ  CONST_26  C31   N43  C24  C28  180.00   0.0  0
 5JZ  CONST_27  N43   C15  N37  C28    0.00   0.0  0
 5JZ  CONST_28  C27   C13  C21  C9     0.00   0.0  0
 5JZ  CONST_29  C27   C26  C12  C9     0.00   0.0  0
 5JZ  CONST_30  C11   C10  C22  C14    0.00   0.0  0
 5JZ  CONST_31  C11   C24  C28  C14    0.00   0.0  0
 5JZ  CONST_32  N43   C24  C28  C14  180.00   0.0  0
 5JZ  CONST_33  N37   C28  C24  C11  180.00   0.0  0
 5JZ  CONST_34  C31   N43  C24  C11    0.00   0.0  0
 5JZ  CONST_35  N39   C31  N40  C30    0.00   0.0  0
 5JZ  CONST_36  N43   C31  N40  C30  180.00   0.0  0
 5JZ  CONST_37  N39   C29  N38  C30    0.00   0.0  0
 5JZ  CONST_38  N38   C30  N40  C31    0.00   0.0  0
 5JZ  CONST_39  N38   C29  N39  C31    0.00   0.0  0
 5JZ  CONST_40  N37   C15  N43  C31  180.00   0.0  0
 5JZ  CONST_41  N40   C30  N38  C29    0.00   0.0  0
 5JZ  CONST_42  N40   C31  N39  C29    0.00   0.0  0
 5JZ  CONST_43  N43   C31  N39  C29  180.00   0.0  0
 5JZ  CONST_44  N43   C24  C28  N37    0.00   0.0  0
 5JZ  CONST_45  C27   C13  C21  C20  180.00   0.0  0
 5JZ  CONST_46  C12   C9   C21  C20  180.00   0.0  0
 5JZ  CONST_47  C33   C10  C11  C24  180.00   0.0  0
 5JZ  CONST_48  C33   C10  C22  C14  180.00   0.0  0
 5JZ  CONST_49  O45   C29  N38  C30  180.00   0.0  0
 5JZ  CONST_50  N42   C30  N40  C31  180.00   0.0  0
 5JZ  CONST_51  O45   C29  N39  C31  180.00   0.0  0
 5JZ  CONST_52  N42   C30  N38  C29  180.00   0.0  0
 5JZ  CONST_54  C25   N44  C33  C10  180.00   0.0  0
 5JZ  CONST_55  H8    C8   C6   C5   180.00   0.0  0
 5JZ  CONST_56  H7    C7   C5   C6   180.00   0.0  0
 5JZ  CONST_57  H6    C6   C5   C7   180.00   0.0  0
 5JZ  CONST_58  H5    C5   C6   C8   180.00   0.0  0
 5JZ  CONST_59  H14   C14  C22  C10  180.00   0.0  0
 5JZ  CONST_60  H9    C9   C21  C13  180.00   0.0  0
 5JZ  CONST_61  H12   C12  C9   C21  180.00   0.0  0
 5JZ  CONST_62  H11   C11  C10  C22  180.00   0.0  0
 5JZ  CONST_63  H15   C15  N43  C24  180.00   0.0  0
 5JZ  CONST_64  H13   C13  C27  C26  180.00   0.0  0
 5JZ  CONST_65  H22   C22  C14  C28  180.00   0.0  0
 5JZ  CONST_67  O46   C33  N44  C25    0.00   0.0  0
 5JZ  CONST_68  N40   C30  N42  C36  180.00   0.0  0
 5JZ  CONST_69  N38   C30  N42  C36    0.00   0.0  0
 5JZ  CONST_70  HN42  N42  C30  N40    0.00   0.0  0
 5JZ  CONST_71  C36   C34  N41  C4   180.00   0.0  0
 5JZ  CONST_72  O47   C34  N41  C4     0.00   0.0  0
 5JZ  CONST_73  HN41  N41  C34  C36    0.00   0.0  0
 5JZ  Var_01    C16   C17  C23  C7   173.52  30.0  1
 5JZ  Var_02    C18   N44  C25  C8   152.08  30.0  1
 5JZ  Var_03    O48   C19  C27  C13  166.14  30.0  1
 5JZ  Var_04    N44   C18  C16  C17  -62.28  30.0  1
 5JZ  Var_05    O48   C35  O49  C26   47.67  30.0  1
 5JZ  Var_06    C25   N44  C18  C16   55.38  30.0  1
 5JZ  Var_07    C23   C17  C16  C18   38.91  30.0  1
 5JZ  Var_08    O49   C35  O48  C19  -64.15  30.0  1
 5JZ  Var_09    N44   C33  C10  C22  -45.73  30.0  2
 5JZ  Var_10    C36   C20  C21  C13  102.32  30.0  2
 5JZ  Var_11    N38   C29  O45  C1     2.17  30.0  2
 5JZ  Var_12    H2    C2   C35  O48  172.42  30.0  3
 5JZ  Var_13    H3    C3   C35  O48  -66.75  30.0  3
 5JZ  Var_14    H1    C1   O45  C29   61.71  30.0  2
 5JZ  Var_15    H4    C4   N41  C34  -59.83  30.0  3
 5JZ  Var_16    H32   C32  C1   O45   62.51  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
 5JZ  chir_01  C36  C20  C34  N42  negativ

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
 5JZ  plan-1  C30   0.020
 5JZ  plan-1  C31   0.020
 5JZ  plan-1  C29   0.020
 5JZ  plan-1  N40   0.020
 5JZ  plan-1  N38   0.020
 5JZ  plan-1  N39   0.020
 5JZ  plan-1  N42   0.020
 5JZ  plan-1  N43   0.020
 5JZ  plan-1  O45   0.020
 5JZ  plan-2  C10   0.020
 5JZ  plan-2  C15   0.020
 5JZ  plan-2  C22   0.020
 5JZ  plan-2  C24   0.020
 5JZ  plan-2  C28   0.020
 5JZ  plan-2  C14   0.020
 5JZ  plan-2  C11   0.020
 5JZ  plan-2  C31   0.020
 5JZ  plan-2  C33   0.020
 5JZ  plan-2  N37   0.020
 5JZ  plan-2  N43   0.020
 5JZ  plan-2  H15   0.020
 5JZ  plan-2  H22   0.020
 5JZ  plan-2  H14   0.020
 5JZ  plan-2  H11   0.020
 5JZ  plan-3  C5    0.020
 5JZ  plan-3  C6    0.020
 5JZ  plan-3  C7    0.020
 5JZ  plan-3  C8    0.020
 5JZ  plan-3  C17   0.020
 5JZ  plan-3  C23   0.020
 5JZ  plan-3  C25   0.020
 5JZ  plan-3  N44   0.020
 5JZ  plan-3  H6    0.020
 5JZ  plan-3  H7    0.020
 5JZ  plan-3  H8    0.020
 5JZ  plan-3  H5    0.020
 5JZ  plan-4  C13   0.020
 5JZ  plan-4  C20   0.020
 5JZ  plan-4  C21   0.020
 5JZ  plan-4  C26   0.020
 5JZ  plan-4  C9    0.020
 5JZ  plan-4  C12   0.020
 5JZ  plan-4  C19   0.020
 5JZ  plan-4  C27   0.020
 5JZ  plan-4  O49   0.020
 5JZ  plan-4  H13   0.020
 5JZ  plan-4  H9    0.020
 5JZ  plan-4  H12   0.020
 5JZ  plan-5  C10   0.020
 5JZ  plan-5  C18   0.020
 5JZ  plan-5  C25   0.020
 5JZ  plan-5  C33   0.020
 5JZ  plan-5  N44   0.020
 5JZ  plan-5  O46   0.020
 5JZ  plan-6  C4    0.020
 5JZ  plan-6  C36   0.020
 5JZ  plan-6  C34   0.020
 5JZ  plan-6  N41   0.020
 5JZ  plan-6  O47   0.020
 5JZ  plan-6  HN41  0.020
 5JZ  plan-7  C30   0.020
 5JZ  plan-7  C36   0.020
 5JZ  plan-7  N42   0.020
 5JZ  plan-7  HN42  0.020

