# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 21:11:55 2020
#   Inital geometry file: a 218 line input string
#   Ligand name: ~{N}-[[(3~{S})-1-[[2-[7-(diethylamino)-2-oxidanylidene-chromen-3-yl]-1,3-thiazol-4-yl]methyl]piperidin-3-yl]methyl]-~{N}-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)c1ccc2C=C(C(=O)Oc2c1)c3scc(CN4CCC[C@@H](C4)CN(CCN(C)C)C(=O)c5ccc6ccccc6c5)n3
#
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
 JU5  JU5  ~{N}-[[(3~{S})-1-[[2-[7-(diethylamino)-2-oxidanylidene-chromen-3-yl]-1,3-thiazol-4-yl]methyl]piperidin-3-yl]methyl]-~{N}-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide  ligand  92  47  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JU5
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
 JU5  C11  C  CR6   0  -0.224   -4.9091   0.2138   0.0069
 JU5  C12  C  CR5   0   0.021   -3.4564   0.2303   0.1272
 JU5  C14  C  CR5   0   0.324   -1.3323   0.4642  -0.4188
 JU5  C15  C  CH2   0  -0.338   -0.2489   0.8665  -1.3725
 JU5  C17  C  CH2   0  -0.284    1.0288  -1.1652  -1.4247
 JU5  C18  C  CH2   0  -0.446    2.3236  -1.8272  -0.9842
 JU5  C19  C  CH2   0  -0.436    3.5287  -1.1027  -1.5689
 JU5  C20  C  CH1   0  -0.268    3.4724   0.3974  -1.2796
 JU5  C21  C  CH2   0  -0.298    3.7497   0.7735   0.1822
 JU5  C23  C  CH2   0  -0.327    6.0582   1.5996   0.5670
 JU5  C24  C  CH2   0  -0.274    6.4555   2.0189  -0.8438
 JU5  C26  C  CH3   0  -0.518    8.1260   3.0980  -2.1589
 JU5  C27  C  CH3   0  -0.530    7.1533   4.2627  -0.3248
 JU5  C28  C  C     0   0.522    5.3794  -0.6599   1.2696
 JU5  C30  C  CR6   0  -0.076    6.8132  -1.0139   1.5181
 JU5  C31  C  CR16  0  -0.273    7.2184  -1.3356   2.8341
 JU5  C32  C  CR16  0  -0.306    8.4953  -1.7530   3.0813
 JU5  C33  C  CR66  0   0.111    9.4258  -1.9083   2.0263
 JU5  C34  C  CR16  0  -0.310   10.7491  -2.3539   2.2494
 JU5  C35  C  CR16  0  -0.254   11.6184  -2.5053   1.2033
 JU5  C36  C  CR16  0  -0.257   11.2058  -2.2173  -0.1152
 JU5  C37  C  CR16  0  -0.314    9.9321  -1.7823  -0.3605
 JU5  C38  C  CR66  0   0.140    9.0127  -1.6152   0.7015
 JU5  C39  C  CR16  0  -0.327    7.6940  -1.1592   0.4784
 JU5  C40  C  CH2   0  -0.280    2.1165   0.9418  -1.7186
 JU5  C41  C  CR15  0  -0.555   -1.1523  -0.0159   0.8415
 JU5  N13  N  N     0  -0.393   -2.6334   0.5979  -0.8046
 JU5  N16  N  NT    0  -0.416    1.0193   0.2457  -1.0698
 JU5  N22  N  NT    0  -0.453    5.1151   0.4890   0.6081
 JU5  N25  N  NT    0  -0.405    7.5523   2.9664  -0.8361
 JU5  O29  O  O     0  -0.479    4.5145  -1.4406   1.6447
 JU5  S42  S  S2    0   0.233   -2.6712  -0.2994   1.5784
 JU5  H4   H  HCH2  0   0.215   -0.5916   0.6565  -2.3998
 JU5  H5   H  HCH2  0   0.260   -0.1278   1.9531  -1.3142
 JU5  H6   H  HCH2  0   0.189    0.9000  -1.2920  -2.5154
 JU5  H7   H  HCH2  0   0.239    0.1799  -1.6596  -0.9484
 JU5  H8   H  HCH2  0   0.229    2.3773  -1.8286   0.1059
 JU5  H9   H  HCH2  0   0.229    2.3188  -2.8727  -1.3006
 JU5  H10  H  HCH2  0   0.232    4.4629  -1.5416  -1.2111
 JU5  H11  H  HCH2  0   0.224    3.5337  -1.2355  -2.6559
 JU5  H12  H  HCH1  0   0.245    4.2234   0.8930  -1.9013
 JU5  H13  H  HCH2  0   0.245    3.5885   1.8480   0.3023
 JU5  H14  H  HCH2  0   0.262    3.0467   0.2786   0.8500
 JU5  H15  H  HCH2  0   0.268    6.9599   1.3298   1.1124
 JU5  H16  H  HCH2  0   0.259    5.6050   2.4365   1.1053
 JU5  H17  H  HCH2  0   0.233    6.7762   1.1278  -1.3890
 JU5  H18  H  HCH2  0   0.203    5.5823   2.4216  -1.3847
 JU5  H19  H  HCH3  0   0.193    7.4188   3.4984  -2.9024
 JU5  H20  H  HCH3  0   0.234    8.9854   3.7693  -2.1268
 JU5  H21  H  HCH3  0   0.232    8.4750   2.1288  -2.5180
 JU5  H22  H  HCH3  0   0.193    6.3378   4.7187  -0.9083
 JU5  H23  H  HCH3  0   0.239    6.8230   4.1931   0.7112
 JU5  H24  H  HCH3  0   0.237    8.0033   4.9451  -0.3486
 JU5  H25  H  HCR6  0   0.262    6.5138  -1.2344   3.6493
 JU5  H26  H  HCR6  0   0.260    8.8073  -1.9779   4.0939
 JU5  H27  H  HCR6  0   0.259   11.0655  -2.5756   3.2613
 JU5  H28  H  HCR6  0   0.261   12.6287  -2.8483   1.3843
 JU5  H29  H  HCR6  0   0.261   11.9031  -2.3420  -0.9331
 JU5  H30  H  HCR6  0   0.257    9.6125  -1.5608  -1.3716
 JU5  H31  H  HCR6  0   0.258    7.3893  -0.9397  -0.5386
 JU5  H32  H  HCH2  0   0.238    2.0467   2.0066  -1.4785
 JU5  H33  H  HCH2  0   0.205    2.0457   0.8622  -2.8181
 JU5  H34  H  HCR5  0   0.301   -0.2228  -0.2130   1.3513
 JU5  C1   C  CR16  0  -0.172   -5.6689  -0.7806   0.5451
 JU5  C2   C  CR66  0  -0.017   -7.0732  -0.8055   0.3931
 JU5  C3   C  CR66  0   0.424   -7.6726   0.2227  -0.3407
 JU5  O2   O  O     0  -0.471   -6.9095   1.2168  -0.8499
 JU5  C5   C  CR6   0   0.539   -5.5566   1.2941  -0.7205
 JU5  O1   O  O     0  -0.414   -5.0227   2.2567  -1.2084
 JU5  C4   C  CR16  0  -0.468   -9.0252   0.2732  -0.5897
 JU5  C6   C  CR6   0   0.431   -9.8701  -0.7439  -0.0984
 JU5  C7   C  CR16  0  -0.350   -9.2686  -1.7853   0.6658
 JU5  C8   C  CR16  0  -0.295   -7.9194  -1.8088   0.8917
 JU5  N1   N  NT    0  -0.492  -11.1984  -0.7307  -0.3457
 JU5  C9   C  CH2   0  -0.346  -12.0785  -1.8096   0.0735
 JU5  C10  C  CH3   0  -0.655  -12.6282  -1.6145   1.4787
 JU5  C13  C  CH2   0  -0.347  -11.8325   0.3634  -1.0625
 JU5  C16  C  CH3   0  -0.657  -11.7719   0.2006  -2.5748
 JU5  H1   H  HCR6  0   0.285   -5.1945  -1.5956   1.0810
 JU5  H2   H  HCR6  0   0.287   -9.4050   1.0972  -1.1761
 JU5  H3   H  HCR6  0   0.271   -7.4910  -2.6188   1.4688
 JU5  H35  H  HCR6  0   0.275   -9.8687  -2.5766   1.0887
 JU5  H36  H  HCH2  0   0.265  -12.9006  -1.8549  -0.6422
 JU5  H37  H  HCH2  0   0.255  -11.5650  -2.7676  -0.0120
 JU5  H38  H  HCH3  0   0.235  -13.3129  -2.4241   1.7322
 JU5  H39  H  HCH3  0   0.230  -11.8315  -1.6005   2.2227
 JU5  H40  H  HCH3  0   0.232  -13.1779  -0.6754   1.5543
 JU5  H41  H  HCH2  0   0.267  -12.8734   0.4060  -0.7383
 JU5  H42  H  HCH2  0   0.255  -11.3947   1.3144  -0.7570
 JU5  H43  H  HCH3  0   0.236  -12.2758   1.0344  -3.0638
 JU5  H44  H  HCH3  0   0.232  -10.7437   0.1715  -2.9364
 JU5  H45  H  HCH3  0   0.232  -12.2648  -0.7202  -2.8881

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
 JU5  S42  C41  aromatic  1.712  0.020  1.712
 JU5  S42  C12  aromatic  1.733  0.020  1.733
 JU5  C41  C14  aromatic  1.361  0.020  1.361
 JU5  O29  C28  double    1.224  0.020  1.224
 JU5  C26  N25  single    1.448  0.020  1.448
 JU5  C12  C11  single    1.458  0.020  1.458
 JU5  C12  N13  aromatic  1.297  0.020  1.297
 JU5  C14  C15  single    1.498  0.020  1.498
 JU5  C14  N13  aromatic  1.364  0.020  1.364
 JU5  C15  N16  single    1.444  0.020  1.444
 JU5  C31  C32  aromatic  1.366  0.020  1.366
 JU5  C31  C30  aromatic  1.414  0.020  1.414
 JU5  C28  C30  single    1.498  0.020  1.498
 JU5  C28  N22  single    1.352  0.020  1.352
 JU5  C23  C24  single    1.524  0.020  1.524
 JU5  C23  N22  single    1.458  0.020  1.458
 JU5  N25  C24  single    1.449  0.020  1.449
 JU5  N25  C27  single    1.450  0.020  1.450
 JU5  C32  C33  aromatic  1.415  0.020  1.415
 JU5  C30  C39  aromatic  1.370  0.020  1.370
 JU5  N22  C21  single    1.458  0.020  1.458
 JU5  N16  C40  single    1.452  0.020  1.452
 JU5  N16  C17  single    1.455  0.020  1.455
 JU5  C33  C34  aromatic  1.414  0.020  1.414
 JU5  C33  C38  aromatic  1.418  0.020  1.418
 JU5  C39  C38  aromatic  1.413  0.020  1.413
 JU5  C40  C20  single    1.526  0.020  1.526
 JU5  C34  C35  aromatic  1.369  0.020  1.369
 JU5  C38  C37  aromatic  1.415  0.020  1.415
 JU5  C17  C18  single    1.520  0.020  1.520
 JU5  C21  C20  single    1.535  0.020  1.535
 JU5  C35  C36  aromatic  1.411  0.020  1.411
 JU5  C37  C36  aromatic  1.368  0.020  1.368
 JU5  C20  C19  single    1.529  0.020  1.529
 JU5  C18  C19  single    1.523  0.020  1.523
 JU5  C15  H4   single    0.970  0.020  1.090
 JU5  C15  H5   single    0.970  0.020  1.090
 JU5  C17  H6   single    0.970  0.020  1.090
 JU5  C17  H7   single    0.970  0.020  1.090
 JU5  C18  H8   single    0.970  0.020  1.090
 JU5  C18  H9   single    0.970  0.020  1.090
 JU5  C19  H10  single    0.970  0.020  1.090
 JU5  C19  H11  single    0.970  0.020  1.090
 JU5  C20  H12  single    0.970  0.020  1.090
 JU5  C21  H13  single    0.970  0.020  1.090
 JU5  C21  H14  single    0.970  0.020  1.090
 JU5  C23  H15  single    0.970  0.020  1.090
 JU5  C23  H16  single    0.970  0.020  1.090
 JU5  C24  H17  single    0.970  0.020  1.090
 JU5  C24  H18  single    0.970  0.020  1.090
 JU5  C26  H19  single    0.970  0.020  1.090
 JU5  C26  H20  single    0.970  0.020  1.090
 JU5  C26  H21  single    0.970  0.020  1.090
 JU5  C27  H22  single    0.970  0.020  1.090
 JU5  C27  H23  single    0.970  0.020  1.090
 JU5  C27  H24  single    0.970  0.020  1.090
 JU5  C31  H25  single    0.930  0.020  1.080
 JU5  C32  H26  single    0.930  0.020  1.080
 JU5  C34  H27  single    0.930  0.020  1.080
 JU5  C35  H28  single    0.930  0.020  1.080
 JU5  C36  H29  single    0.930  0.020  1.080
 JU5  C37  H30  single    0.930  0.020  1.080
 JU5  C39  H31  single    0.930  0.020  1.080
 JU5  C40  H32  single    0.970  0.020  1.090
 JU5  C40  H33  single    0.970  0.020  1.090
 JU5  C41  H34  single    0.930  0.020  1.080
 JU5  C11  C1   double    1.362  0.020  1.362
 JU5  C1   C2   single    1.413  0.020  1.413
 JU5  C2   C3   aromatic  1.398  0.020  1.398
 JU5  C3   O2   single    1.353  0.020  1.353
 JU5  O2   C5   single    1.361  0.020  1.361
 JU5  C5   C11  single    1.454  0.020  1.454
 JU5  C5   O1   double    1.204  0.020  1.204
 JU5  C3   C4   aromatic  1.376  0.020  1.376
 JU5  C4   C6   aromatic  1.411  0.020  1.411
 JU5  C6   C7   aromatic  1.425  0.020  1.425
 JU5  C7   C8   aromatic  1.368  0.020  1.368
 JU5  C8   C2   aromatic  1.404  0.020  1.404
 JU5  C6   N1   single    1.351  0.020  1.351
 JU5  N1   C9   single    1.454  0.020  1.454
 JU5  C9   C10  single    1.521  0.020  1.521
 JU5  N1   C13  single    1.454  0.020  1.454
 JU5  C13  C16  single    1.522  0.020  1.522
 JU5  C1   H1   single    0.930  0.020  1.080
 JU5  C4   H2   single    0.930  0.020  1.080
 JU5  C8   H3   single    0.930  0.020  1.080
 JU5  C7   H35  single    0.930  0.020  1.080
 JU5  C9   H36  single    0.970  0.020  1.090
 JU5  C9   H37  single    0.970  0.020  1.090
 JU5  C10  H38  single    0.970  0.020  1.090
 JU5  C10  H39  single    0.970  0.020  1.090
 JU5  C10  H40  single    0.970  0.020  1.090
 JU5  C13  H41  single    0.970  0.020  1.090
 JU5  C13  H42  single    0.970  0.020  1.090
 JU5  C16  H43  single    0.970  0.020  1.090
 JU5  C16  H44  single    0.970  0.020  1.090
 JU5  C16  H45  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
 JU5  C5   C11  C1   119.43  3.000
 JU5  C5   C11  C12  118.46  3.000
 JU5  C1   C11  C12  122.10  3.000
 JU5  S42  C12  N13  113.64  3.000
 JU5  N13  C12  C11  125.20  3.000
 JU5  S42  C12  C11  121.14  3.000
 JU5  N13  C14  C41  115.02  3.000
 JU5  N13  C14  C15  118.91  3.000
 JU5  C41  C14  C15  126.06  3.000
 JU5  H5   C15  H4   105.83  3.000
 JU5  H5   C15  N16  108.56  3.000
 JU5  H4   C15  N16  112.71  3.000
 JU5  H5   C15  C14  108.22  3.000
 JU5  H4   C15  C14  108.49  3.000
 JU5  N16  C15  C14  112.72  3.000
 JU5  H7   C17  H6   106.74  3.000
 JU5  H7   C17  N16  109.12  3.000
 JU5  H6   C17  N16  110.55  3.000
 JU5  H7   C17  C18  109.80  3.000
 JU5  H6   C17  C18  109.59  3.000
 JU5  N16  C17  C18  110.94  3.000
 JU5  H9   C18  H8   106.76  3.000
 JU5  H9   C18  C19  110.34  3.000
 JU5  H8   C18  C19  110.19  3.000
 JU5  H9   C18  C17  109.22  3.000
 JU5  H8   C18  C17  109.39  3.000
 JU5  C19  C18  C17  110.84  3.000
 JU5  H11  C19  H10  105.82  3.000
 JU5  H11  C19  C20  107.88  3.000
 JU5  H10  C19  C20  111.33  3.000
 JU5  H11  C19  C18  109.09  3.000
 JU5  H10  C19  C18  111.09  3.000
 JU5  C20  C19  C18  111.41  3.000
 JU5  H12  C20  C40  106.56  3.000
 JU5  H12  C20  C21  107.83  3.000
 JU5  C40  C20  C21  110.32  3.000
 JU5  H12  C20  C19  108.17  3.000
 JU5  C21  C20  C19  114.46  3.000
 JU5  C40  C20  C19  109.18  3.000
 JU5  H14  C21  H13  106.51  3.000
 JU5  H14  C21  N22  109.68  3.000
 JU5  H13  C21  N22  107.32  3.000
 JU5  H14  C21  C20  110.87  3.000
 JU5  H13  C21  C20  108.60  3.000
 JU5  N22  C21  C20  113.55  3.000
 JU5  H16  C23  H15  106.65  3.000
 JU5  H16  C23  N22  107.52  3.000
 JU5  H15  C23  N22  109.46  3.000
 JU5  H16  C23  C24  110.68  3.000
 JU5  H15  C23  C24  108.44  3.000
 JU5  N22  C23  C24  113.85  3.000
 JU5  H18  C24  H17  106.58  3.000
 JU5  H18  C24  N25  111.28  3.000
 JU5  H17  C24  N25  108.27  3.000
 JU5  H18  C24  C23  110.36  3.000
 JU5  H17  C24  C23  108.30  3.000
 JU5  N25  C24  C23  111.84  3.000
 JU5  H21  C26  H20  107.72  3.000
 JU5  H21  C26  H19  107.83  3.000
 JU5  H20  C26  H19  107.57  3.000
 JU5  H21  C26  N25  110.29  3.000
 JU5  H20  C26  N25  109.94  3.000
 JU5  H19  C26  N25  113.29  3.000
 JU5  H24  C27  H23  107.29  3.000
 JU5  H24  C27  H22  107.84  3.000
 JU5  H23  C27  H22  107.80  3.000
 JU5  H24  C27  N25  109.72  3.000
 JU5  H23  C27  N25  111.21  3.000
 JU5  H22  C27  N25  112.78  3.000
 JU5  O29  C28  N22  123.64  3.000
 JU5  N22  C28  C30  117.98  3.000
 JU5  O29  C28  C30  118.35  3.000
 JU5  C39  C30  C31  119.85  3.000
 JU5  C39  C30  C28  120.97  3.000
 JU5  C31  C30  C28  118.85  3.000
 JU5  H25  C31  C32  120.06  3.000
 JU5  H25  C31  C30  119.55  3.000
 JU5  C32  C31  C30  120.39  3.000
 JU5  H26  C32  C33  119.00  3.000
 JU5  H26  C32  C31  120.12  3.000
 JU5  C33  C32  C31  120.88  3.000
 JU5  C38  C33  C34  119.02  3.000
 JU5  C38  C33  C32  118.83  3.000
 JU5  C34  C33  C32  122.15  3.000
 JU5  H27  C34  C35  120.39  3.000
 JU5  H27  C34  C33  119.03  3.000
 JU5  C35  C34  C33  120.58  3.000
 JU5  H28  C35  C36  119.60  3.000
 JU5  H28  C35  C34  120.01  3.000
 JU5  C36  C35  C34  120.39  3.000
 JU5  H29  C36  C37  120.08  3.000
 JU5  H29  C36  C35  119.62  3.000
 JU5  C37  C36  C35  120.31  3.000
 JU5  H30  C37  C38  119.00  3.000
 JU5  H30  C37  C36  120.46  3.000
 JU5  C38  C37  C36  120.53  3.000
 JU5  C39  C38  C37  121.74  3.000
 JU5  C37  C38  C33  119.18  3.000
 JU5  C39  C38  C33  119.08  3.000
 JU5  H31  C39  C38  118.41  3.000
 JU5  H31  C39  C30  120.63  3.000
 JU5  C38  C39  C30  120.95  3.000
 JU5  H33  C40  H32  106.53  3.000
 JU5  H33  C40  N16  111.21  3.000
 JU5  H32  C40  N16  108.68  3.000
 JU5  H33  C40  C20  108.52  3.000
 JU5  H32  C40  C20  109.93  3.000
 JU5  N16  C40  C20  111.83  3.000
 JU5  H34  C41  S42  122.08  3.000
 JU5  H34  C41  C14  128.06  3.000
 JU5  S42  C41  C14  109.86  3.000
 JU5  C14  N13  C12  111.99  3.000
 JU5  C40  N16  C17  110.54  3.000
 JU5  C17  N16  C15  111.81  3.000
 JU5  C40  N16  C15  111.33  3.000
 JU5  C28  N22  C23  122.34  3.000
 JU5  C23  N22  C21  116.68  3.000
 JU5  C28  N22  C21  119.45  3.000
 JU5  C27  N25  C26  110.49  3.000
 JU5  C27  N25  C24  112.22  3.000
 JU5  C26  N25  C24  110.75  3.000
 JU5  C41  S42  C12   89.48  3.000
 JU5  H1   C1   C2   118.34  3.000
 JU5  H1   C1   C11  119.98  3.000
 JU5  C2   C1   C11  121.65  3.000
 JU5  C8   C2   C3   116.97  3.000
 JU5  C8   C2   C1   124.99  3.000
 JU5  C3   C2   C1   118.01  3.000
 JU5  C4   C3   O2   117.34  3.000
 JU5  C4   C3   C2   122.91  3.000
 JU5  O2   C3   C2   119.75  3.000
 JU5  C5   O2   C3   124.51  3.000
 JU5  O1   C5   O2   116.59  3.000
 JU5  O1   C5   C11  126.80  3.000
 JU5  O2   C5   C11  116.61  3.000
 JU5  H2   C4   C6   121.90  3.000
 JU5  H2   C4   C3   118.15  3.000
 JU5  C6   C4   C3   119.95  3.000
 JU5  N1   C6   C7   121.35  3.000
 JU5  N1   C6   C4   121.20  3.000
 JU5  C7   C6   C4   117.44  3.000
 JU5  H35  C7   C8   118.09  3.000
 JU5  H35  C7   C6   120.75  3.000
 JU5  C8   C7   C6   121.16  3.000
 JU5  H3   C8   C7   119.40  3.000
 JU5  H3   C8   C2   119.04  3.000
 JU5  C7   C8   C2   121.56  3.000
 JU5  C13  N1   C9   115.89  3.000
 JU5  C13  N1   C6   121.77  3.000
 JU5  C9   N1   C6   122.34  3.000
 JU5  H37  C9   H36  105.49  3.000
 JU5  H37  C9   C10  110.81  3.000
 JU5  H36  C9   C10  109.82  3.000
 JU5  H37  C9   N1   110.14  3.000
 JU5  H36  C9   N1   107.32  3.000
 JU5  C10  C9   N1   112.94  3.000
 JU5  H40  C10  H39  108.06  3.000
 JU5  H40  C10  H38  107.86  3.000
 JU5  H39  C10  H38  108.05  3.000
 JU5  H40  C10  C9   110.88  3.000
 JU5  H39  C10  C9   111.59  3.000
 JU5  H38  C10  C9   110.27  3.000
 JU5  H42  C13  H41  105.41  3.000
 JU5  H42  C13  C16  110.83  3.000
 JU5  H41  C13  C16  109.72  3.000
 JU5  H42  C13  N1   110.06  3.000
 JU5  H41  C13  N1   107.40  3.000
 JU5  C16  C13  N1   113.08  3.000
 JU5  H45  C16  H44  107.97  3.000
 JU5  H45  C16  H43  107.94  3.000
 JU5  H44  C16  H43  107.91  3.000
 JU5  H45  C16  C13  110.96  3.000
 JU5  H44  C16  C13  111.71  3.000
 JU5  H43  C16  C13  110.21  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
 JU5  CONST_01  C14  C41  S42  C12     0.00   0.0  0
 JU5  CONST_02  C41  C14  N13  C12     0.00   0.0  0
 JU5  CONST_03  S42  C12  N13  C14     0.00   0.0  0
 JU5  CONST_04  C33  C32  C31  C30     0.00   0.0  0
 JU5  CONST_05  C33  C38  C39  C30     0.00   0.0  0
 JU5  CONST_06  C37  C38  C39  C30   180.00   0.0  0
 JU5  CONST_07  C34  C33  C32  C31   180.00   0.0  0
 JU5  CONST_08  C38  C33  C32  C31     0.00   0.0  0
 JU5  CONST_09  C38  C39  C30  C31     0.00   0.0  0
 JU5  CONST_10  C39  C30  C31  C32     0.00   0.0  0
 JU5  CONST_11  C35  C34  C33  C32   180.00   0.0  0
 JU5  CONST_12  C39  C38  C33  C32     0.00   0.0  0
 JU5  CONST_13  C37  C38  C33  C32   180.00   0.0  0
 JU5  CONST_14  C36  C35  C34  C33     0.00   0.0  0
 JU5  CONST_15  C36  C37  C38  C33     0.00   0.0  0
 JU5  CONST_16  C39  C38  C33  C34   180.00   0.0  0
 JU5  CONST_17  C37  C38  C33  C34     0.00   0.0  0
 JU5  CONST_18  C37  C36  C35  C34     0.00   0.0  0
 JU5  CONST_19  C38  C33  C34  C35     0.00   0.0  0
 JU5  CONST_20  C38  C37  C36  C35     0.00   0.0  0
 JU5  CONST_21  C39  C38  C37  C36   180.00   0.0  0
 JU5  CONST_22  N13  C12  S42  C41     0.00   0.0  0
 JU5  CONST_23  S42  C41  C14  N13     0.00   0.0  0
 JU5  CONST_24  C6   C4   C3   C2      0.00   0.0  0
 JU5  CONST_25  C6   C7   C8   C2      0.00   0.0  0
 JU5  CONST_26  C7   C8   C2   C3      0.00   0.0  0
 JU5  CONST_27  C7   C6   C4   C3      0.00   0.0  0
 JU5  CONST_28  C8   C2   C3   C4      0.00   0.0  0
 JU5  CONST_29  C8   C7   C6   C4      0.00   0.0  0
 JU5  CONST_30  C41  S42  C12  C11   180.00   0.0  0
 JU5  CONST_31  C14  N13  C12  C11   180.00   0.0  0
 JU5  CONST_32  C15  C14  N13  C12   180.00   0.0  0
 JU5  CONST_33  S42  C41  C14  C15   180.00   0.0  0
 JU5  CONST_34  C32  C31  C30  C28   180.00   0.0  0
 JU5  CONST_35  C38  C39  C30  C28   180.00   0.0  0
 JU5  CONST_36  N1   C6   C4   C3    180.00   0.0  0
 JU5  CONST_37  N1   C6   C7   C8    180.00   0.0  0
 JU5  CONST_38  H34  C41  S42  C12   180.00   0.0  0
 JU5  CONST_39  H26  C32  C31  C30   180.00   0.0  0
 JU5  CONST_40  H31  C39  C30  C31   180.00   0.0  0
 JU5  CONST_41  H27  C34  C33  C32     0.00   0.0  0
 JU5  CONST_42  H25  C31  C32  C33   180.00   0.0  0
 JU5  CONST_43  H28  C35  C34  C33   180.00   0.0  0
 JU5  CONST_44  H30  C37  C38  C33   180.00   0.0  0
 JU5  CONST_45  H29  C36  C35  C34   180.00   0.0  0
 JU5  CONST_46  H3   C8   C2   C1      0.00   0.0  0
 JU5  CONST_47  H2   C4   C3   C2    180.00   0.0  0
 JU5  CONST_48  H35  C7   C8   C2    180.00   0.0  0
 JU5  CONST_49  C9   N1   C6   C4    180.00   0.0  0
 JU5  CONST_50  C13  N1   C6   C4      0.00   0.0  0
 JU5  CONST_51  C9   N1   C6   C7      0.00   0.0  0
 JU5  CONST_52  C13  N1   C6   C7    180.00   0.0  0
 JU5  CONST_53  C30  C28  N22  C21   180.00   0.0  0
 JU5  CONST_55  O29  C28  N22  C21     0.00   0.0  0
 JU5  Var_01    C3   C2   C1   C11     0.47  30.0  1
 JU5  Var_02    C2   C1   C11  C12  -178.34  30.0  1
 JU5  Var_03    O2   C5   C11  C12   177.78  30.0  1
 JU5  Var_04    C20  C40  N16  C17   -61.70  30.0  1
 JU5  Var_05    C20  C19  C18  C17    52.15  30.0  1
 JU5  Var_06    C40  N16  C17  C18    60.49  30.0  1
 JU5  Var_07    N16  C17  C18  C19   -55.88  30.0  1
 JU5  Var_08    C1   C11  C12  N13   141.10  30.0  2
 JU5  Var_09    C4   C3   O2   C5   -178.36  30.0  1
 JU5  Var_10    N16  C15  C14  C41    22.42  30.0  2
 JU5  Var_11    O29  C28  C30  C31   -53.64  30.0  2
 JU5  Var_12    C28  N22  C21  C20   -96.95  30.0  3
 JU5  Var_13    C10  C9   N1   C6     88.44  30.0  3
 JU5  Var_14    C16  C13  N1   C6     85.25  30.0  3
 JU5  Var_15    C24  C23  N22  C21   -71.34  30.0  2
 JU5  Var_16    C26  N25  C24  C23   165.93  30.0  2
 JU5  Var_17    N25  C24  C23  N22  -170.42  30.0  3
 JU5  Var_18    H19  C26  N25  C24    62.85  30.0  3
 JU5  Var_19    H22  C27  N25  C24   -59.06  30.0  3
 JU5  Var_20    H38  C10  C9   N1    177.65  30.0  3
 JU5  Var_21    H43  C16  C13  N1    178.94  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
 JU5  chir_01  C20  C40  C21  C19  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
 JU5  plan-1  C11  0.020
 JU5  plan-1  C12  0.020
 JU5  plan-1  C14  0.020
 JU5  plan-1  C15  0.020
 JU5  plan-1  C41  0.020
 JU5  plan-1  N13  0.020
 JU5  plan-1  S42  0.020
 JU5  plan-1  H34  0.020
 JU5  plan-2  C1   0.020
 JU5  plan-2  C2   0.020
 JU5  plan-2  C3   0.020
 JU5  plan-2  O2   0.020
 JU5  plan-2  C4   0.020
 JU5  plan-2  C6   0.020
 JU5  plan-2  C7   0.020
 JU5  plan-2  C8   0.020
 JU5  plan-2  N1   0.020
 JU5  plan-2  H2   0.020
 JU5  plan-2  H3   0.020
 JU5  plan-2  H35  0.020
 JU5  plan-3  C28  0.020
 JU5  plan-3  C30  0.020
 JU5  plan-3  C31  0.020
 JU5  plan-3  C32  0.020
 JU5  plan-3  C33  0.020
 JU5  plan-3  C34  0.020
 JU5  plan-3  C35  0.020
 JU5  plan-3  C36  0.020
 JU5  plan-3  C37  0.020
 JU5  plan-3  C38  0.020
 JU5  plan-3  C39  0.020
 JU5  plan-3  H25  0.020
 JU5  plan-3  H26  0.020
 JU5  plan-3  H27  0.020
 JU5  plan-3  H28  0.020
 JU5  plan-3  H29  0.020
 JU5  plan-3  H30  0.020
 JU5  plan-3  H31  0.020
 JU5  plan-4  C6   0.020
 JU5  plan-4  N1   0.020
 JU5  plan-4  C9   0.020
 JU5  plan-4  C13  0.020
 JU5  plan-5  C21  0.020
 JU5  plan-5  C23  0.020
 JU5  plan-5  C28  0.020
 JU5  plan-5  C30  0.020
 JU5  plan-5  N22  0.020
 JU5  plan-5  O29  0.020
 JU5  plan-6  C11  0.020
 JU5  plan-6  O2   0.020
 JU5  plan-6  C5   0.020
 JU5  plan-6  O1   0.020

