# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 01:53:47 2020
#   Inital geometry file: a 182 line input string
#   Ligand name: 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCCCc1n(nnc1C(=O)N(CC(C)C)[C@@H]2CNC[C@@H](C2)C(=O)N3CCOCC3)c4ccccc4
#
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
 7EK  7EK  5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide  ligand  80  38  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7EK
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
 7EK  C4   C  CH2   0  -0.465  -2.0322   3.0134   0.1437
 7EK  C5   C  CH2   0  -0.438  -2.3426   1.5399  -0.0782
 7EK  C6   C  CH2   0  -0.530  -2.9631   0.8909   1.1610
 7EK  C7   C  CR5   0   0.376  -3.1494  -0.5745   0.9842
 7EK  C8   C  CR5   0  -0.013  -2.2546  -1.6261   0.9218
 7EK  C13  C  CR16  0  -0.254  -6.2358  -0.5357  -0.6058
 7EK  C15  C  CR16  0  -0.238  -8.1136   0.5801   0.4028
 7EK  C17  C  CR16  0  -0.258  -6.2313  -0.0490   1.7628
 7EK  C21  C  CH2   0  -0.338  -0.2537  -3.2257  -0.5425
 7EK  C22  C  CH1   0  -0.239  -0.1265  -2.7615  -1.9943
 7EK  C24  C  CH3   0  -0.654  -0.3984  -3.9504  -2.9109
 7EK  C1   C  CH3   0  -0.397  -0.5022   5.6230  -1.9263
 7EK  O2   O  O2    0  -0.487  -1.1017   4.9846  -0.8291
 7EK  C3   C  CH2   0  -0.119  -1.4213   3.6412  -1.0934
 7EK  N9   N  N     0  -0.311  -2.9502  -2.7587   0.6778
 7EK  N10  N  N     0  -0.089  -4.1958  -2.4850   0.5730
 7EK  N11  N  NR5   0  -0.439  -4.3341  -1.1707   0.7458
 7EK  C12  C  CR6   0   0.296  -5.6184  -0.5749   0.6353
 7EK  C14  C  CR16  0  -0.259  -7.4920   0.0422  -0.7167
 7EK  C16  C  CR16  0  -0.258  -7.4836   0.5355   1.6397
 7EK  C18  C  C     0   0.526  -0.7905  -1.4809   1.1510
 7EK  O19  O  O     0  -0.488  -0.4468  -0.6355   1.9710
 7EK  N20  N  NT    0  -0.473   0.0955  -2.2109   0.4452
 7EK  C23  C  CH3   0  -0.662  -1.0593  -1.5980  -2.3074
 7EK  C25  C  CH1   0  -0.091   1.5343  -1.9604   0.5847
 7EK  C27  C  CH2   0  -0.284   2.0900  -2.3565   1.9525
 7EK  N28  N  NH1   0  -0.601   3.5379  -2.2426   1.8997
 7EK  C29  C  CH2   0  -0.274   3.9643  -0.8791   1.6537
 7EK  C30  C  CH1   0  -0.431   3.4827  -0.4407   0.2652
 7EK  C31  C  CH2   0  -0.409   1.9603  -0.5431   0.1988
 7EK  C32  C  C     0   0.592   3.9514   0.9783  -0.0190
 7EK  O33  O  O     0  -0.493   3.2067   1.9316   0.1701
 7EK  N34  N  NT    0  -0.475   5.2240   1.1490  -0.4472
 7EK  C35  C  CH2   0  -0.328   5.7588   2.4801  -0.6833
 7EK  C36  C  CH2   0  -0.182   7.0527   2.6590   0.0907
 7EK  O37  O  O2    0  -0.482   7.9927   1.6578  -0.2333
 7EK  C38  C  CH2   0  -0.177   7.4792   0.3734   0.0331
 7EK  C39  C  CH2   0  -0.336   6.1955   0.1090  -0.7369
 7EK  H1   H  HCH2  0   0.231  -2.9468   3.5491   0.4152
 7EK  H2   H  HCH2  0   0.229  -1.3383   3.1163   0.9833
 7EK  H3   H  HCH2  0   0.234  -3.0220   1.4226  -0.9276
 7EK  H4   H  HCH2  0   0.232  -1.4221   1.0122  -0.3421
 7EK  H5   H  HCH2  0   0.273  -2.3192   1.0562   2.0235
 7EK  H6   H  HCH2  0   0.267  -3.9199   1.3672   1.3816
 7EK  H7   H  HCR6  0   0.276  -5.7393  -0.9477  -1.4746
 7EK  H8   H  HCR6  0   0.269  -9.0904   1.0359   0.3102
 7EK  H9   H  HCR6  0   0.284  -5.7401  -0.1026   2.7258
 7EK  H10  H  HCH2  0   0.278  -1.2626  -3.5855  -0.3622
 7EK  H11  H  HCH2  0   0.256   0.4095  -4.0790  -0.3762
 7EK  H12  H  HCH1  0   0.226   0.9053  -2.4348  -2.1692
 7EK  H13  H  HCH3  0   0.218  -1.4158  -4.3255  -2.7767
 7EK  H14  H  HCH3  0   0.233  -0.2831  -3.6718  -3.9589
 7EK  H15  H  HCH3  0   0.229   0.2887  -4.7739  -2.7081
 7EK  H16  H  HCH3  0   0.202   0.4249   5.1248  -2.2348
 7EK  H17  H  HCH3  0   0.203  -1.1671   5.6608  -2.7978
 7EK  H18  H  HCH3  0   0.233  -0.2618   6.6448  -1.6341
 7EK  H19  H  HCH2  0   0.189  -0.5200   3.0813  -1.3875
 7EK  H20  H  HCH2  0   0.195  -2.1241   3.5679  -1.9367
 7EK  H21  H  HCR6  0   0.271  -7.9812   0.0790  -1.6807
 7EK  H22  H  HCR6  0   0.271  -7.9680   0.9495   2.5136
 7EK  H23  H  HCH3  0   0.236  -0.9676  -1.2969  -3.3519
 7EK  H24  H  HCH3  0   0.217  -2.1033  -1.8662  -2.1263
 7EK  H25  H  HCH3  0   0.225  -0.8327  -0.7206  -1.6999
 7EK  H26  H  HCH1  0   0.252   2.0046  -2.6385  -0.1327
 7EK  H27  H  HCH2  0   0.213   1.6464  -1.7317   2.7368
 7EK  H28  H  HCH2  0   0.237   1.8254  -3.3950   2.1631
 7EK  H29  H  HNH1  0   0.359   3.9339  -2.5659   2.7723
 7EK  H31  H  HCH2  0   0.205   3.5725  -0.1661   2.3975
 7EK  H32  H  HCH2  0   0.244   5.0539  -0.8404   1.7194
 7EK  H33  H  HCH1  0   0.261   3.9027  -1.1337  -0.4694
 7EK  H34  H  HCH2  0   0.241   1.6075  -0.3147  -0.8103
 7EK  H35  H  HCH2  0   0.247   1.5145   0.1860   0.8711
 7EK  H36  H  HCH2  0   0.245   5.9428   2.6111  -1.7553
 7EK  H37  H  HCH2  0   0.269   5.0350   3.2299  -0.3755
 7EK  H38  H  HCH2  0   0.244   7.5020   3.6219  -0.1560
 7EK  H39  H  HCH2  0   0.208   6.8361   2.6499   1.1683
 7EK  H40  H  HCH2  0   0.246   8.2394  -0.3521  -0.2596
 7EK  H41  H  HCH2  0   0.207   7.2877   0.2500   1.1091
 7EK  H42  H  HCH2  0   0.269   5.8247  -0.8766  -0.4702
 7EK  H43  H  HCH2  0   0.256   6.4024   0.0996  -1.8123

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
 7EK  C14  C15  aromatic  1.389  0.020  1.389
 7EK  C14  C13  aromatic  1.387  0.020  1.387
 7EK  C15  C16  aromatic  1.389  0.020  1.389
 7EK  C13  C12  aromatic  1.387  0.020  1.387
 7EK  C16  C17  aromatic  1.387  0.020  1.387
 7EK  C12  C17  aromatic  1.387  0.020  1.387
 7EK  C12  N11  single    1.420  0.020  1.420
 7EK  N10  N11  aromatic  1.333  0.020  1.333
 7EK  N10  N9   aromatic  1.280  0.020  1.280
 7EK  N11  C7   aromatic  1.348  0.020  1.348
 7EK  N9   C8   aromatic  1.351  0.020  1.351
 7EK  C7   C6   single    1.488  0.020  1.488
 7EK  C7   C8   aromatic  1.382  0.020  1.382
 7EK  C6   C5   single    1.530  0.020  1.530
 7EK  C8   C18  single    1.489  0.020  1.489
 7EK  O19  C18  double    1.227  0.020  1.227
 7EK  C18  N20  single    1.348  0.020  1.348
 7EK  C5   C4   single    1.522  0.020  1.522
 7EK  C4   C3   single    1.516  0.020  1.516
 7EK  N20  C25  single    1.467  0.020  1.467
 7EK  N20  C21  single    1.459  0.020  1.459
 7EK  C3   O2   single    1.406  0.020  1.406
 7EK  O2   C1   single    1.404  0.020  1.404
 7EK  C31  C25  single    1.529  0.020  1.529
 7EK  C31  C30  single    1.527  0.020  1.527
 7EK  C25  C27  single    1.529  0.020  1.529
 7EK  C21  C22  single    1.529  0.020  1.529
 7EK  C22  C24  single    1.526  0.020  1.526
 7EK  C22  C23  single    1.524  0.020  1.524
 7EK  C30  C32  single    1.521  0.020  1.521
 7EK  C30  C29  single    1.534  0.020  1.534
 7EK  O33  C32  double    1.224  0.020  1.224
 7EK  C32  N34  single    1.353  0.020  1.353
 7EK  N34  C35  single    1.454  0.020  1.454
 7EK  N34  C39  single    1.452  0.020  1.452
 7EK  C35  C36  single    1.518  0.020  1.518
 7EK  C39  C38  single    1.520  0.020  1.520
 7EK  C27  N28  single    1.453  0.020  1.453
 7EK  N28  C29  single    1.450  0.020  1.450
 7EK  C38  O37  single    1.409  0.020  1.409
 7EK  O37  C36  single    1.411  0.020  1.411
 7EK  C4   H1   single    0.970  0.020  1.090
 7EK  C4   H2   single    0.970  0.020  1.090
 7EK  C5   H3   single    0.970  0.020  1.090
 7EK  C5   H4   single    0.970  0.020  1.090
 7EK  C6   H5   single    0.970  0.020  1.090
 7EK  C6   H6   single    0.970  0.020  1.090
 7EK  C13  H7   single    0.930  0.020  1.080
 7EK  C15  H8   single    0.930  0.020  1.080
 7EK  C17  H9   single    0.930  0.020  1.080
 7EK  C21  H10  single    0.970  0.020  1.090
 7EK  C21  H11  single    0.970  0.020  1.090
 7EK  C22  H12  single    0.970  0.020  1.090
 7EK  C24  H13  single    0.970  0.020  1.090
 7EK  C24  H14  single    0.970  0.020  1.090
 7EK  C24  H15  single    0.970  0.020  1.090
 7EK  C1   H16  single    0.970  0.020  1.090
 7EK  C1   H17  single    0.970  0.020  1.090
 7EK  C1   H18  single    0.970  0.020  1.090
 7EK  C3   H19  single    0.970  0.020  1.090
 7EK  C3   H20  single    0.970  0.020  1.090
 7EK  C14  H21  single    0.930  0.020  1.080
 7EK  C16  H22  single    0.930  0.020  1.080
 7EK  C23  H23  single    0.970  0.020  1.090
 7EK  C23  H24  single    0.970  0.020  1.090
 7EK  C23  H25  single    0.970  0.020  1.090
 7EK  C25  H26  single    0.970  0.020  1.090
 7EK  C27  H27  single    0.970  0.020  1.090
 7EK  C27  H28  single    0.970  0.020  1.090
 7EK  N28  H29  single    0.890  0.020  1.040
 7EK  C29  H31  single    0.970  0.020  1.090
 7EK  C29  H32  single    0.970  0.020  1.090
 7EK  C30  H33  single    0.970  0.020  1.090
 7EK  C31  H34  single    0.970  0.020  1.090
 7EK  C31  H35  single    0.970  0.020  1.090
 7EK  C35  H36  single    0.970  0.020  1.090
 7EK  C35  H37  single    0.970  0.020  1.090
 7EK  C36  H38  single    0.970  0.020  1.090
 7EK  C36  H39  single    0.970  0.020  1.090
 7EK  C38  H40  single    0.970  0.020  1.090
 7EK  C38  H41  single    0.970  0.020  1.090
 7EK  C39  H42  single    0.970  0.020  1.090
 7EK  C39  H43  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
 7EK  H2   C4   H1   107.08  3.000
 7EK  H2   C4   C3   109.37  3.000
 7EK  H1   C4   C3   109.67  3.000
 7EK  H2   C4   C5   109.41  3.000
 7EK  H1   C4   C5   109.86  3.000
 7EK  C3   C4   C5   111.35  3.000
 7EK  H4   C5   H3   106.48  3.000
 7EK  H4   C5   C6   109.40  3.000
 7EK  H3   C5   C6   109.36  3.000
 7EK  H4   C5   C4   109.31  3.000
 7EK  H3   C5   C4   110.10  3.000
 7EK  C6   C5   C4   112.03  3.000
 7EK  H6   C6   H5   106.98  3.000
 7EK  H6   C6   C7   110.12  3.000
 7EK  H5   C6   C7   108.52  3.000
 7EK  H6   C6   C5   109.52  3.000
 7EK  H5   C6   C5   109.71  3.000
 7EK  C7   C6   C5   111.86  3.000
 7EK  N11  C7   C8   102.98  3.000
 7EK  C8   C7   C6   132.35  3.000
 7EK  N11  C7   C6   124.54  3.000
 7EK  C18  C8   N9   128.00  3.000
 7EK  C18  C8   C7   123.74  3.000
 7EK  N9   C8   C7   108.21  3.000
 7EK  H7   C13  C14  120.66  3.000
 7EK  H7   C13  C12  120.23  3.000
 7EK  C14  C13  C12  119.11  3.000
 7EK  H8   C15  C16  119.96  3.000
 7EK  H8   C15  C14  119.88  3.000
 7EK  C16  C15  C14  120.16  3.000
 7EK  H9   C17  C16  120.63  3.000
 7EK  H9   C17  C12  120.26  3.000
 7EK  C16  C17  C12  119.11  3.000
 7EK  H11  C21  H10  106.23  3.000
 7EK  H11  C21  N20  107.14  3.000
 7EK  H10  C21  N20  109.90  3.000
 7EK  H11  C21  C22  109.32  3.000
 7EK  H10  C21  C22  109.59  3.000
 7EK  N20  C21  C22  114.32  3.000
 7EK  H12  C22  C23  108.41  3.000
 7EK  H12  C22  C24  107.70  3.000
 7EK  C23  C22  C24  111.25  3.000
 7EK  H12  C22  C21  108.67  3.000
 7EK  C23  C22  C21  112.08  3.000
 7EK  C24  C22  C21  108.60  3.000
 7EK  H15  C24  H14  107.74  3.000
 7EK  H15  C24  H13  107.71  3.000
 7EK  H14  C24  H13  107.71  3.000
 7EK  H15  C24  C22  111.36  3.000
 7EK  H14  C24  C22  111.07  3.000
 7EK  H13  C24  C22  111.08  3.000
 7EK  H18  C1   H17  108.33  3.000
 7EK  H18  C1   H16  108.36  3.000
 7EK  H17  C1   H16  107.73  3.000
 7EK  H18  C1   O2   108.12  3.000
 7EK  H17  C1   O2   112.20  3.000
 7EK  H16  C1   O2   111.98  3.000
 7EK  C3   O2   C1   112.62  3.000
 7EK  H20  C3   H19  106.52  3.000
 7EK  H20  C3   O2   110.67  3.000
 7EK  H19  C3   O2   110.49  3.000
 7EK  H20  C3   C4   109.91  3.000
 7EK  H19  C3   C4   109.71  3.000
 7EK  O2   C3   C4   109.50  3.000
 7EK  N10  N9   C8   109.67  3.000
 7EK  N11  N10  N9   107.53  3.000
 7EK  C12  N11  N10  119.83  3.000
 7EK  N10  N11  C7   111.59  3.000
 7EK  C12  N11  C7   128.55  3.000
 7EK  N11  C12  C17  119.70  3.000
 7EK  N11  C12  C13  118.95  3.000
 7EK  C17  C12  C13  121.34  3.000
 7EK  H21  C14  C15  120.19  3.000
 7EK  H21  C14  C13  119.66  3.000
 7EK  C15  C14  C13  120.15  3.000
 7EK  H22  C16  C17  119.59  3.000
 7EK  H22  C16  C15  120.27  3.000
 7EK  C17  C16  C15  120.14  3.000
 7EK  N20  C18  O19  122.62  3.000
 7EK  N20  C18  C8   120.87  3.000
 7EK  O19  C18  C8   116.46  3.000
 7EK  C25  N20  C18  120.17  3.000
 7EK  C25  N20  C21  114.71  3.000
 7EK  C18  N20  C21  125.04  3.000
 7EK  H25  C23  H24  107.66  3.000
 7EK  H25  C23  H23  107.08  3.000
 7EK  H24  C23  H23  107.86  3.000
 7EK  H25  C23  C22  111.87  3.000
 7EK  H24  C23  C22  111.31  3.000
 7EK  H23  C23  C22  110.86  3.000
 7EK  H26  C25  C31  106.82  3.000
 7EK  H26  C25  C27  105.66  3.000
 7EK  C31  C25  C27  111.38  3.000
 7EK  H26  C25  N20  104.69  3.000
 7EK  C27  C25  N20  113.41  3.000
 7EK  C31  C25  N20  114.04  3.000
 7EK  H28  C27  H27  107.81  3.000
 7EK  H28  C27  N28  108.83  3.000
 7EK  H27  C27  N28  112.61  3.000
 7EK  H28  C27  C25  109.32  3.000
 7EK  H27  C27  C25  110.20  3.000
 7EK  N28  C27  C25  108.02  3.000
 7EK  H29  N28  C29  109.39  3.000
 7EK  H29  N28  C27  109.49  3.000
 7EK  C29  N28  C27  111.89  3.000
 7EK  H32  C29  H31  106.92  3.000
 7EK  H32  C29  C30  110.96  3.000
 7EK  H31  C29  C30  108.32  3.000
 7EK  H32  C29  N28  108.45  3.000
 7EK  H31  C29  N28  112.91  3.000
 7EK  C30  C29  N28  109.28  3.000
 7EK  H33  C30  C32  110.32  3.000
 7EK  H33  C30  C31  108.12  3.000
 7EK  C32  C30  C31  111.20  3.000
 7EK  H33  C30  C29  107.84  3.000
 7EK  C32  C30  C29  109.82  3.000
 7EK  C31  C30  C29  109.47  3.000
 7EK  H35  C31  H34  107.35  3.000
 7EK  H35  C31  C30  109.69  3.000
 7EK  H34  C31  C30  110.36  3.000
 7EK  H35  C31  C25  110.56  3.000
 7EK  H34  C31  C25  109.68  3.000
 7EK  C30  C31  C25  109.20  3.000
 7EK  N34  C32  O33  121.51  3.000
 7EK  N34  C32  C30  117.81  3.000
 7EK  O33  C32  C30  120.66  3.000
 7EK  C39  N34  C35  112.16  3.000
 7EK  C39  N34  C32  126.99  3.000
 7EK  C35  N34  C32  120.84  3.000
 7EK  H37  C35  H36  107.85  3.000
 7EK  H37  C35  C36  110.00  3.000
 7EK  H36  C35  C36  109.97  3.000
 7EK  H37  C35  N34  109.92  3.000
 7EK  H36  C35  N34  109.28  3.000
 7EK  C36  C35  N34  109.79  3.000
 7EK  H39  C36  H38  108.07  3.000
 7EK  H39  C36  O37  110.53  3.000
 7EK  H38  C36  O37  107.46  3.000
 7EK  H39  C36  C35  109.32  3.000
 7EK  H38  C36  C35  109.86  3.000
 7EK  O37  C36  C35  111.53  3.000
 7EK  C38  O37  C36  111.14  3.000
 7EK  H41  C38  H40  108.01  3.000
 7EK  H41  C38  C39  109.21  3.000
 7EK  H40  C38  C39  109.68  3.000
 7EK  H41  C38  O37  110.54  3.000
 7EK  H40  C38  O37  107.56  3.000
 7EK  C39  C38  O37  111.75  3.000
 7EK  H43  C39  H42  107.33  3.000
 7EK  H43  C39  C38  109.84  3.000
 7EK  H42  C39  C38  108.77  3.000
 7EK  H43  C39  N34  109.17  3.000
 7EK  H42  C39  N34  111.86  3.000
 7EK  C38  C39  N34  109.83  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
 7EK  CONST_03  N9   N10  N11  C7      0.00   0.0  0
 7EK  CONST_04  N10  N9   C8   C7      0.00   0.0  0
 7EK  CONST_05  N11  N10  N9   C8      0.00   0.0  0
 7EK  CONST_06  C12  N11  C7   C8    180.00   0.0  0
 7EK  CONST_07  N10  N11  C7   C8      0.00   0.0  0
 7EK  CONST_08  C16  C15  C14  C13     0.00   0.0  0
 7EK  CONST_09  C16  C17  C12  C13     0.00   0.0  0
 7EK  CONST_11  C12  C13  C14  C15     0.00   0.0  0
 7EK  CONST_12  C12  C17  C16  C15     0.00   0.0  0
 7EK  CONST_13  C14  C15  C16  C17     0.00   0.0  0
 7EK  CONST_14  C14  C13  C12  C17     0.00   0.0  0
 7EK  CONST_16  C12  N11  N10  N9    180.00   0.0  0
 7EK  CONST_17  N11  C7   C8   N9      0.00   0.0  0
 7EK  CONST_18  C14  C13  C12  N11   180.00   0.0  0
 7EK  CONST_19  C16  C17  C12  N11   180.00   0.0  0
 7EK  CONST_20  C12  N11  C7   C6      0.00   0.0  0
 7EK  CONST_21  N10  N11  C7   C6    180.00   0.0  0
 7EK  CONST_22  N9   C8   C7   C6    180.00   0.0  0
 7EK  CONST_23  C18  C8   N9   N10   180.00   0.0  0
 7EK  CONST_24  C18  C8   C7   N11   180.00   0.0  0
 7EK  CONST_25  C35  N34  C32  C30   180.00   0.0  0
 7EK  CONST_26  C39  N34  C32  C30     0.00   0.0  0
 7EK  CONST_27  H8   C15  C14  C13   180.00   0.0  0
 7EK  CONST_28  H9   C17  C12  C13   180.00   0.0  0
 7EK  CONST_29  H7   C13  C14  C15   180.00   0.0  0
 7EK  CONST_30  H21  C14  C13  C12   180.00   0.0  0
 7EK  CONST_31  H22  C16  C17  C12   180.00   0.0  0
 7EK  CONST_32  C25  N20  C18  C8    180.00   0.0  0
 7EK  CONST_33  C35  N34  C32  O33     0.00   0.0  0
 7EK  CONST_34  C39  N34  C32  O33   180.00   0.0  0
 7EK  CONST_35  C21  N20  C18  C8      0.00   0.0  0
 7EK  CONST_36  C25  N20  C18  O19     0.00   0.0  0
 7EK  CONST_37  O19  C18  N20  C21   180.00   0.0  0
 7EK  Var_01    C29  N28  C27  C25    62.75  30.0  1
 7EK  Var_02    C30  C29  N28  C27   -64.24  30.0  1
 7EK  Var_03    O37  C36  C35  N34    55.83  30.0  1
 7EK  Var_04    O37  C38  C39  N34   -55.32  30.0  1
 7EK  Var_05    C38  C39  N34  C35    53.71  30.0  1
 7EK  Var_06    C39  N34  C35  C36   -54.04  30.0  1
 7EK  Var_07    C39  C38  O37  C36    58.20  30.0  1
 7EK  Var_08    N11  C7   C6   C5   -104.37  30.0  2
 7EK  Var_09    O19  C18  C8   C7     33.54  30.0  2
 7EK  Var_10    C7   C6   C5   C4   -174.76  30.0  2
 7EK  Var_11    C25  N20  C21  C22   -74.93  30.0  2
 7EK  Var_12    O2   C3   C4   C5   -177.67  30.0  3
 7EK  Var_13    C3   C4   C5   C6   -179.88  30.0  3
 7EK  Var_14    N20  C21  C22  C24   174.98  30.0  2
 7EK  Var_15    H13  C24  C22  C21    62.16  30.0  3
 7EK  Var_16    H23  C23  C22  C21  -178.82  30.0  3
 7EK  Var_17    H16  C1   O2   C3    -59.16  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
 7EK  chir_01  C25  N20  C31  C27  negativ
 7EK  chir_02  C30  C29  C32  C31  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
 7EK  plan-1  C6   0.020
 7EK  plan-1  C7   0.020
 7EK  plan-1  C8   0.020
 7EK  plan-1  N9   0.020
 7EK  plan-1  N10  0.020
 7EK  plan-1  N11  0.020
 7EK  plan-1  C12  0.020
 7EK  plan-1  C18  0.020
 7EK  plan-2  C13  0.020
 7EK  plan-2  C15  0.020
 7EK  plan-2  C17  0.020
 7EK  plan-2  N11  0.020
 7EK  plan-2  C12  0.020
 7EK  plan-2  C14  0.020
 7EK  plan-2  C16  0.020
 7EK  plan-2  H7   0.020
 7EK  plan-2  H8   0.020
 7EK  plan-2  H9   0.020
 7EK  plan-2  H21  0.020
 7EK  plan-2  H22  0.020
 7EK  plan-3  C8   0.020
 7EK  plan-3  C21  0.020
 7EK  plan-3  C18  0.020
 7EK  plan-3  O19  0.020
 7EK  plan-3  N20  0.020
 7EK  plan-3  C25  0.020
 7EK  plan-4  C30  0.020
 7EK  plan-4  C32  0.020
 7EK  plan-4  O33  0.020
 7EK  plan-4  N34  0.020
 7EK  plan-4  C35  0.020
 7EK  plan-4  C39  0.020

