# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 13:05:24 2020
#   Inital geometry file: a 188 line input string
#   Ligand name: 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-phenyl-1H-pyrrole-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCCCn1c(ccc1c2ccccc2)C(=O)N(CC(C)C)[C@@H]3CNC[C@@H](C3)C(=O)N4CCOCC4
#
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
 7EJ  7EJ  1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-phenyl-1H-pyrrole-2-carboxamide  ligand  82  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 PERFECT
;

data_comp_7EJ
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
 7EJ  C4   C  CH2   0  -0.472  -3.0052  -2.9656  -1.4312
 7EJ  C5   C  CH2   0  -0.461  -2.7510  -2.1286  -0.1839
 7EJ  C6   C  CH2   0  -0.328  -3.0045  -0.6518  -0.4639
 7EJ  C8   C  CR5   0   0.188  -1.8930   0.7303   1.2923
 7EJ  C10  C  CR15  0  -0.388  -3.6885   1.5539   2.3403
 7EJ  C13  C  CR16  0  -0.300  -5.9797  -0.8815   0.7473
 7EJ  C15  C  CR16  0  -0.266  -8.1916  -0.0431   0.2986
 7EJ  C17  C  CR16  0  -0.306  -6.4082   1.4768   0.8466
 7EJ  C21  C  CH2   0  -0.309  -0.4802   2.3546  -0.5061
 7EJ  C22  C  CH1   0  -0.229  -0.3826   3.6756   0.2550
 7EJ  C24  C  CH3   0  -0.673   1.0520   4.1348   0.4835
 7EJ  C1   C  CH3   0  -0.396  -2.7403  -6.5402  -2.1921
 7EJ  C3   C  CH2   0  -0.118  -2.7131  -4.4316  -1.1848
 7EJ  N7   N  NR5   0  -0.500  -3.0112   0.1922   0.7191
 7EJ  C9   C  CR15  0  -0.360  -2.2788   1.5679   2.3087
 7EJ  C11  C  CR5   0   0.305  -4.1218   0.7040   1.3466
 7EJ  C12  C  CR6   0   0.038  -5.5066   0.4150   0.9636
 7EJ  C14  C  CR16  0  -0.239  -7.3065  -1.1069   0.4110
 7EJ  C16  C  CR16  0  -0.238  -7.7376   1.2501   0.5237
 7EJ  O19  O  O     0  -0.480  -0.0613  -0.7390   1.2702
 7EJ  N20  N  NT    0  -0.460   0.1742   1.2077   0.1224
 7EJ  C23  C  CH3   0  -0.660  -1.1758   4.7349  -0.5043
 7EJ  C25  C  CH1   0  -0.097   1.5532   0.9347  -0.2962
 7EJ  C27  C  CH2   0  -0.277   1.6290  -0.1521  -1.3685
 7EJ  N28  N  NH1   0  -0.600   2.9943  -0.2125  -1.8589
 7EJ  C29  C  CH2   0  -0.271   3.9302  -0.5855  -0.8174
 7EJ  C30  C  CH1   0  -0.433   3.9336   0.4925   0.2734
 7EJ  C32  C  CH2   0  -0.424   2.5246   0.6421   0.8466
 7EJ  C33  C  C     0   0.596   4.9310   0.1237   1.3607
 7EJ  O34  O  O     0  -0.498   4.5587  -0.4356   2.3846
 7EJ  N35  N  NT    0  -0.475   6.2371   0.3989   1.1400
 7EJ  C36  C  CH2   0  -0.336   6.7995   1.1001  -0.0016
 7EJ  C37  C  CH2   0  -0.176   7.9535   0.2999  -0.5843
 7EJ  O38  O  O2    0  -0.482   8.9294   0.0009   0.3861
 7EJ  C39  C  CH2   0  -0.184   8.3716  -0.7201   1.4628
 7EJ  C40  C  CH2   0  -0.327   7.2467   0.0523   2.1273
 7EJ  H1   H  HCH2  0   0.228  -4.0467  -2.8488  -1.7466
 7EJ  H2   H  HCH2  0   0.231  -2.3822  -2.6023  -2.2546
 7EJ  H3   H  HCH2  0   0.237  -3.3975  -2.4685   0.6300
 7EJ  H4   H  HCH2  0   0.252  -1.7257  -2.2706   0.1600
 7EJ  H5   H  HCH2  0   0.264  -2.2504  -0.2702  -1.1567
 7EJ  H6   H  HCH2  0   0.270  -3.9638  -0.5262  -0.9666
 7EJ  H7   H  HCR5  0   0.249  -4.3267   2.0901   3.0254
 7EJ  H8   H  HCR6  0   0.258  -5.3182  -1.7290   0.8677
 7EJ  H9   H  HCR6  0   0.258  -9.2273  -0.2211   0.0403
 7EJ  H10  H  HCR6  0   0.252  -6.0576   2.4897   0.9983
 7EJ  H11  H  HCH2  0   0.265  -1.5320   2.1229  -0.6754
 7EJ  H12  H  HCH2  0   0.254  -0.0412   2.4786  -1.5006
 7EJ  H13  H  HCH1  0   0.233  -0.8580   3.5302   1.2290
 7EJ  H14  H  HCH3  0   0.216   1.5828   4.2626  -0.4631
 7EJ  H15  H  HCH3  0   0.237   1.0665   5.0955   1.0006
 7EJ  H16  H  HCH3  0   0.235   1.6172   3.4320   1.0966
 7EJ  H17  H  HCH3  0   0.202  -1.6982  -6.7512  -1.9235
 7EJ  H18  H  HCH3  0   0.203  -3.3797  -6.9763  -1.4149
 7EJ  H19  H  HCH3  0   0.232  -2.9601  -7.0367  -3.1368
 7EJ  H20  H  HCH2  0   0.195  -1.6644  -4.5565  -0.8754
 7EJ  H21  H  HCH2  0   0.194  -3.3299  -4.8000  -0.3510
 7EJ  H22  H  HCR5  0   0.254  -1.6169   2.1163   2.9602
 7EJ  H23  H  HCR6  0   0.259  -7.6504  -2.1199   0.2478
 7EJ  H24  H  HCR6  0   0.258  -8.4176   2.0876   0.4369
 7EJ  H25  H  HCH3  0   0.228  -2.2054   4.4166  -0.6789
 7EJ  H26  H  HCH3  0   0.233  -1.2093   5.6711   0.0538
 7EJ  H27  H  HCH3  0   0.218  -0.7229   4.9461  -1.4759
 7EJ  H28  H  HCH1  0   0.253   1.8944   1.8579  -0.7698
 7EJ  H29  H  HCH2  0   0.209   1.2829  -1.1086  -0.9531
 7EJ  H30  H  HCH2  0   0.238   0.9685   0.1071  -2.1993
 7EJ  H31  H  HNH1  0   0.360   3.0530  -0.8775  -2.6185
 7EJ  H33  H  HCH2  0   0.206   3.6865  -1.5531  -0.3488
 7EJ  H34  H  HCH2  0   0.244   4.9210  -0.6899  -1.2650
 7EJ  H35  H  HCH1  0   0.262   4.2150   1.4425  -0.1895
 7EJ  H36  H  HCH2  0   0.248   2.4936   1.4540   1.5776
 7EJ  H37  H  HCH2  0   0.249   2.2430  -0.2726   1.3609
 7EJ  H38  H  HCH2  0   0.270   6.0600   1.2558  -0.7821
 7EJ  H39  H  HCH2  0   0.256   7.1526   2.0862   0.3183
 7EJ  H40  H  HCH2  0   0.207   7.5620  -0.6244  -1.0338
 7EJ  H41  H  HCH2  0   0.247   8.4373   0.8797  -1.3713
 7EJ  H42  H  HCH2  0   0.209   7.9907  -1.6923   1.1196
 7EJ  H43  H  HCH2  0   0.244   9.1705  -0.9034   2.1824
 7EJ  H44  H  HCH2  0   0.245   7.6395   0.9701   2.5795
 7EJ  H45  H  HCH2  0   0.270   6.8038  -0.5467   2.9182
 7EJ  C18  C  C     0   0.491  -0.5122   0.3318   0.8840
 7EJ  O2   O  O2    0  -0.487  -2.9740  -5.1654  -2.3556

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
 7EJ  C16  C15  aromatic  1.389  0.020  1.389
 7EJ  C16  C17  aromatic  1.387  0.020  1.387
 7EJ  C15  C14  aromatic  1.388  0.020  1.388
 7EJ  C17  C12  aromatic  1.398  0.020  1.398
 7EJ  C14  C13  aromatic  1.387  0.020  1.387
 7EJ  C12  C13  aromatic  1.397  0.020  1.397
 7EJ  C12  C11  single    1.466  0.020  1.466
 7EJ  C10  C11  aromatic  1.377  0.020  1.377
 7EJ  C10  C9   aromatic  1.410  0.020  1.410
 7EJ  C11  N7   aromatic  1.374  0.020  1.374
 7EJ  C9   C8   aromatic  1.372  0.020  1.372
 7EJ  N7   C6   single    1.453  0.020  1.453
 7EJ  N7   C8   aromatic  1.367  0.020  1.367
 7EJ  C6   C5   single    1.524  0.020  1.524
 7EJ  C8   C18  single    1.494  0.020  1.494
 7EJ  O19  C18  double    1.224  0.020  1.224
 7EJ  C18  N20  single    1.348  0.020  1.348
 7EJ  C4   C5   single    1.523  0.020  1.523
 7EJ  C4   C3   single    1.515  0.020  1.515
 7EJ  N20  C25  single    1.467  0.020  1.467
 7EJ  N20  C21  single    1.462  0.020  1.462
 7EJ  O2   C3   single    1.406  0.020  1.406
 7EJ  O2   C1   single    1.404  0.020  1.404
 7EJ  C32  C25  single    1.528  0.020  1.528
 7EJ  C32  C30  single    1.528  0.020  1.528
 7EJ  C25  C27  single    1.529  0.020  1.529
 7EJ  C21  C22  single    1.528  0.020  1.528
 7EJ  C36  N35  single    1.453  0.020  1.453
 7EJ  C36  C37  single    1.520  0.020  1.520
 7EJ  C30  C33  single    1.521  0.020  1.521
 7EJ  C30  C29  single    1.534  0.020  1.534
 7EJ  N35  C33  single    1.353  0.020  1.353
 7EJ  N35  C40  single    1.454  0.020  1.454
 7EJ  C33  O34  double    1.225  0.020  1.225
 7EJ  C23  C22  single    1.526  0.020  1.526
 7EJ  C40  C39  single    1.518  0.020  1.518
 7EJ  C22  C24  single    1.524  0.020  1.524
 7EJ  C27  N28  single    1.452  0.020  1.452
 7EJ  C37  O38  single    1.408  0.020  1.408
 7EJ  O38  C39  single    1.411  0.020  1.411
 7EJ  N28  C29  single    1.449  0.020  1.449
 7EJ  C4   H1   single    0.970  0.020  1.090
 7EJ  C4   H2   single    0.970  0.020  1.090
 7EJ  C5   H3   single    0.970  0.020  1.090
 7EJ  C5   H4   single    0.970  0.020  1.090
 7EJ  C6   H5   single    0.970  0.020  1.090
 7EJ  C6   H6   single    0.970  0.020  1.090
 7EJ  C10  H7   single    0.930  0.020  1.080
 7EJ  C13  H8   single    0.930  0.020  1.080
 7EJ  C15  H9   single    0.930  0.020  1.080
 7EJ  C17  H10  single    0.930  0.020  1.080
 7EJ  C21  H11  single    0.970  0.020  1.090
 7EJ  C21  H12  single    0.970  0.020  1.090
 7EJ  C22  H13  single    0.970  0.020  1.090
 7EJ  C24  H14  single    0.970  0.020  1.090
 7EJ  C24  H15  single    0.970  0.020  1.090
 7EJ  C24  H16  single    0.970  0.020  1.090
 7EJ  C1   H17  single    0.970  0.020  1.090
 7EJ  C1   H18  single    0.970  0.020  1.090
 7EJ  C1   H19  single    0.970  0.020  1.090
 7EJ  C3   H20  single    0.970  0.020  1.090
 7EJ  C3   H21  single    0.970  0.020  1.090
 7EJ  C9   H22  single    0.930  0.020  1.080
 7EJ  C14  H23  single    0.930  0.020  1.080
 7EJ  C16  H24  single    0.930  0.020  1.080
 7EJ  C23  H25  single    0.970  0.020  1.090
 7EJ  C23  H26  single    0.970  0.020  1.090
 7EJ  C23  H27  single    0.970  0.020  1.090
 7EJ  C25  H28  single    0.970  0.020  1.090
 7EJ  C27  H29  single    0.970  0.020  1.090
 7EJ  C27  H30  single    0.970  0.020  1.090
 7EJ  N28  H31  single    0.890  0.020  1.040
 7EJ  C29  H33  single    0.970  0.020  1.090
 7EJ  C29  H34  single    0.970  0.020  1.090
 7EJ  C30  H35  single    0.970  0.020  1.090
 7EJ  C32  H36  single    0.970  0.020  1.090
 7EJ  C32  H37  single    0.970  0.020  1.090
 7EJ  C36  H38  single    0.970  0.020  1.090
 7EJ  C36  H39  single    0.970  0.020  1.090
 7EJ  C37  H40  single    0.970  0.020  1.090
 7EJ  C37  H41  single    0.970  0.020  1.090
 7EJ  C39  H42  single    0.970  0.020  1.090
 7EJ  C39  H43  single    0.970  0.020  1.090
 7EJ  C40  H44  single    0.970  0.020  1.090
 7EJ  C40  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
 7EJ  H2   C4   H1   106.82  3.000
 7EJ  H2   C4   C3   109.50  3.000
 7EJ  H1   C4   C3   109.49  3.000
 7EJ  H2   C4   C5   109.79  3.000
 7EJ  H1   C4   C5   109.64  3.000
 7EJ  C3   C4   C5   111.49  3.000
 7EJ  H4   C5   H3   106.29  3.000
 7EJ  H4   C5   C6   109.90  3.000
 7EJ  H3   C5   C6   109.85  3.000
 7EJ  H4   C5   C4   110.09  3.000
 7EJ  H3   C5   C4   109.87  3.000
 7EJ  C6   C5   C4   110.74  3.000
 7EJ  H6   C6   H5   105.94  3.000
 7EJ  H6   C6   N7   107.72  3.000
 7EJ  H5   C6   N7   108.45  3.000
 7EJ  H6   C6   C5   110.03  3.000
 7EJ  H5   C6   C5   109.88  3.000
 7EJ  N7   C6   C5   114.45  3.000
 7EJ  C18  C8   C9   128.68  3.000
 7EJ  C18  C8   N7   122.44  3.000
 7EJ  C9   C8   N7   108.71  3.000
 7EJ  H7   C10  C11  125.35  3.000
 7EJ  H7   C10  C9   126.91  3.000
 7EJ  C11  C10  C9   107.72  3.000
 7EJ  H8   C13  C14  118.98  3.000
 7EJ  H8   C13  C12  120.18  3.000
 7EJ  C14  C13  C12  120.81  3.000
 7EJ  H9   C15  C16  120.31  3.000
 7EJ  H9   C15  C14  120.22  3.000
 7EJ  C16  C15  C14  119.46  3.000
 7EJ  H10  C17  C16  119.74  3.000
 7EJ  H10  C17  C12  119.34  3.000
 7EJ  C16  C17  C12  120.91  3.000
 7EJ  H12  C21  H11  105.67  3.000
 7EJ  H12  C21  N20  107.45  3.000
 7EJ  H11  C21  N20  109.38  3.000
 7EJ  H12  C21  C22  109.22  3.000
 7EJ  H11  C21  C22  108.83  3.000
 7EJ  N20  C21  C22  115.81  3.000
 7EJ  H13  C22  C23  108.03  3.000
 7EJ  H13  C22  C24  108.41  3.000
 7EJ  C23  C22  C24  110.79  3.000
 7EJ  H13  C22  C21  107.52  3.000
 7EJ  C24  C22  C21  113.30  3.000
 7EJ  C23  C22  C21  108.62  3.000
 7EJ  H16  C24  H15  107.10  3.000
 7EJ  H16  C24  H14  108.10  3.000
 7EJ  H15  C24  H14  107.52  3.000
 7EJ  H16  C24  C22  112.22  3.000
 7EJ  H15  C24  C22  110.42  3.000
 7EJ  H14  C24  C22  111.27  3.000
 7EJ  H19  C1   H18  108.40  3.000
 7EJ  H19  C1   H17  108.44  3.000
 7EJ  H18  C1   H17  107.68  3.000
 7EJ  H19  C1   O2   108.16  3.000
 7EJ  H18  C1   O2   112.01  3.000
 7EJ  H17  C1   O2   112.03  3.000
 7EJ  H21  C3   H20  106.44  3.000
 7EJ  H21  C3   O2   110.62  3.000
 7EJ  H20  C3   O2   110.59  3.000
 7EJ  H21  C3   C4   109.82  3.000
 7EJ  H20  C3   C4   109.83  3.000
 7EJ  O2   C3   C4   109.50  3.000
 7EJ  C11  N7   C8   108.84  3.000
 7EJ  C8   N7   C6   124.49  3.000
 7EJ  C11  N7   C6   126.27  3.000
 7EJ  H22  C9   C10  127.23  3.000
 7EJ  H22  C9   C8   125.81  3.000
 7EJ  C10  C9   C8   106.95  3.000
 7EJ  C12  C11  N7   124.80  3.000
 7EJ  N7   C11  C10  107.75  3.000
 7EJ  C12  C11  C10  127.40  3.000
 7EJ  C11  C12  C17  118.79  3.000
 7EJ  C11  C12  C13  122.92  3.000
 7EJ  C17  C12  C13  118.27  3.000
 7EJ  H23  C14  C15  120.16  3.000
 7EJ  H23  C14  C13  119.51  3.000
 7EJ  C15  C14  C13  120.32  3.000
 7EJ  H24  C16  C17  119.64  3.000
 7EJ  H24  C16  C15  120.14  3.000
 7EJ  C17  C16  C15  120.22  3.000
 7EJ  C25  N20  C18  121.26  3.000
 7EJ  C25  N20  C21  116.36  3.000
 7EJ  C18  N20  C21  121.62  3.000
 7EJ  H27  C23  H26  107.57  3.000
 7EJ  H27  C23  H25  107.76  3.000
 7EJ  H26  C23  H25  107.65  3.000
 7EJ  H27  C23  C22  111.18  3.000
 7EJ  H26  C23  C22  110.94  3.000
 7EJ  H25  C23  C22  111.56  3.000
 7EJ  H28  C25  C32  106.71  3.000
 7EJ  H28  C25  C27  106.34  3.000
 7EJ  C32  C25  C27  110.91  3.000
 7EJ  H28  C25  N20  105.08  3.000
 7EJ  C27  C25  N20  112.28  3.000
 7EJ  C32  C25  N20  114.83  3.000
 7EJ  H30  C27  H29  107.67  3.000
 7EJ  H30  C27  N28  108.75  3.000
 7EJ  H29  C27  N28  112.81  3.000
 7EJ  H30  C27  C25  109.56  3.000
 7EJ  H29  C27  C25  109.76  3.000
 7EJ  N28  C27  C25  108.25  3.000
 7EJ  H31  N28  C29  109.45  3.000
 7EJ  H31  N28  C27  109.61  3.000
 7EJ  C29  N28  C27  112.04  3.000
 7EJ  H34  C29  H33  106.91  3.000
 7EJ  H34  C29  C30  110.89  3.000
 7EJ  H33  C29  C30  108.36  3.000
 7EJ  H34  C29  N28  108.42  3.000
 7EJ  H33  C29  N28  112.87  3.000
 7EJ  C30  C29  N28  109.37  3.000
 7EJ  H35  C30  C33  110.15  3.000
 7EJ  H35  C30  C32  108.12  3.000
 7EJ  C33  C30  C32  111.11  3.000
 7EJ  H35  C30  C29  108.06  3.000
 7EJ  C33  C30  C29  109.84  3.000
 7EJ  C32  C30  C29  109.48  3.000
 7EJ  H37  C32  H36  107.54  3.000
 7EJ  H37  C32  C30  109.52  3.000
 7EJ  H36  C32  C30  110.46  3.000
 7EJ  H37  C32  C25  110.52  3.000
 7EJ  H36  C32  C25  109.87  3.000
 7EJ  C30  C32  C25  108.93  3.000
 7EJ  N35  C33  O34  121.52  3.000
 7EJ  O34  C33  C30  120.60  3.000
 7EJ  N35  C33  C30  117.85  3.000
 7EJ  C40  N35  C36  112.32  3.000
 7EJ  C40  N35  C33  120.74  3.000
 7EJ  C36  N35  C33  126.87  3.000
 7EJ  H39  C36  H38  107.47  3.000
 7EJ  H39  C36  C37  109.95  3.000
 7EJ  H38  C36  C37  108.46  3.000
 7EJ  H39  C36  N35  109.25  3.000
 7EJ  H38  C36  N35  111.73  3.000
 7EJ  C37  C36  N35  109.94  3.000
 7EJ  H41  C37  H40  108.05  3.000
 7EJ  H41  C37  O38  107.62  3.000
 7EJ  H40  C37  O38  110.47  3.000
 7EJ  H41  C37  C36  109.48  3.000
 7EJ  H40  C37  C36  109.19  3.000
 7EJ  O38  C37  C36  111.94  3.000
 7EJ  C39  O38  C37  111.13  3.000
 7EJ  H43  C39  H42  108.12  3.000
 7EJ  H43  C39  C40  109.85  3.000
 7EJ  H42  C39  C40  109.27  3.000
 7EJ  H43  C39  O38  107.45  3.000
 7EJ  H42  C39  O38  110.53  3.000
 7EJ  C40  C39  O38  111.54  3.000
 7EJ  H45  C40  H44  107.90  3.000
 7EJ  H45  C40  C39  109.89  3.000
 7EJ  H44  C40  C39  109.95  3.000
 7EJ  H45  C40  N35  110.04  3.000
 7EJ  H44  C40  N35  109.23  3.000
 7EJ  C39  C40  N35  109.80  3.000
 7EJ  N20  C18  O19  123.97  3.000
 7EJ  N20  C18  C8   116.84  3.000
 7EJ  O19  C18  C8   119.17  3.000
 7EJ  C3   O2   C1   112.53  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
 7EJ  CONST_01  C11  C10  C9   C8      0.00   0.0  0
 7EJ  CONST_02  C12  C11  N7   C8    180.00   0.0  0
 7EJ  CONST_03  C10  C11  N7   C8      0.00   0.0  0
 7EJ  CONST_06  N7   C8   C9   C10     0.00   0.0  0
 7EJ  CONST_07  C16  C15  C14  C13     0.00   0.0  0
 7EJ  CONST_08  C16  C17  C12  C13     0.00   0.0  0
 7EJ  CONST_10  C12  C17  C16  C15     0.00   0.0  0
 7EJ  CONST_11  C12  C13  C14  C15     0.00   0.0  0
 7EJ  CONST_12  C14  C15  C16  C17     0.00   0.0  0
 7EJ  CONST_13  C14  C13  C12  C17     0.00   0.0  0
 7EJ  CONST_15  C9   C10  C11  N7      0.00   0.0  0
 7EJ  CONST_16  C12  C11  C10  C9    180.00   0.0  0
 7EJ  CONST_17  C11  N7   C8   C9      0.00   0.0  0
 7EJ  CONST_18  C16  C17  C12  C11   180.00   0.0  0
 7EJ  CONST_19  C14  C13  C12  C11   180.00   0.0  0
 7EJ  CONST_20  C12  C11  N7   C6      0.00   0.0  0
 7EJ  CONST_21  C10  C11  N7   C6    180.00   0.0  0
 7EJ  CONST_22  C9   C8   N7   C6    180.00   0.0  0
 7EJ  CONST_23  C18  C8   C9   C10   180.00   0.0  0
 7EJ  CONST_24  C18  C8   N7   C11   180.00   0.0  0
 7EJ  CONST_25  C36  N35  C33  C30     0.00   0.0  0
 7EJ  CONST_26  C40  N35  C33  C30   180.00   0.0  0
 7EJ  CONST_27  H7   C10  C9   C8    180.00   0.0  0
 7EJ  CONST_28  H9   C15  C14  C13   180.00   0.0  0
 7EJ  CONST_29  H10  C17  C12  C13   180.00   0.0  0
 7EJ  CONST_30  H8   C13  C14  C15   180.00   0.0  0
 7EJ  CONST_31  H22  C9   C8   N7    180.00   0.0  0
 7EJ  CONST_32  H24  C16  C17  C12   180.00   0.0  0
 7EJ  CONST_33  H23  C14  C13  C12   180.00   0.0  0
 7EJ  CONST_34  C25  N20  C18  C8    180.00   0.0  0
 7EJ  CONST_35  C36  N35  C33  O34   180.00   0.0  0
 7EJ  CONST_36  C40  N35  C33  O34     0.00   0.0  0
 7EJ  CONST_37  C21  N20  C18  C8      0.00   0.0  0
 7EJ  CONST_38  C25  N20  C18  O19     0.00   0.0  0
 7EJ  CONST_39  O19  C18  N20  C21   180.00   0.0  0
 7EJ  Var_01    C29  N28  C27  C25    62.49  30.0  1
 7EJ  Var_02    C30  C29  N28  C27   -63.38  30.0  1
 7EJ  Var_03    O38  C37  C36  N35   -54.77  30.0  1
 7EJ  Var_04    O38  C39  C40  N35    55.97  30.0  1
 7EJ  Var_05    C39  C40  N35  C36   -53.81  30.0  1
 7EJ  Var_06    C40  N35  C36  C37    53.14  30.0  1
 7EJ  Var_07    C40  C39  O38  C37   -58.58  30.0  1
 7EJ  Var_08    C11  N7   C6   C5   -103.10  30.0  3
 7EJ  Var_09    O19  C18  C8   N7    -76.49  30.0  2
 7EJ  Var_10    N7   C6   C5   C4    169.93  30.0  1
 7EJ  Var_11    C25  N20  C21  C22   -93.53  30.0  2
 7EJ  Var_12    O2   C3   C4   C5    179.40  30.0  3
 7EJ  Var_13    C3   C4   C5   C6    178.08  30.0  2
 7EJ  Var_14    N20  C21  C22  C24    59.34  30.0  1
 7EJ  Var_15    H25  C23  C22  C21    54.70  30.0  3
 7EJ  Var_16    H14  C24  C22  C21    58.84  30.0  3
 7EJ  Var_17    H17  C1   O2   C3    -60.35  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
 7EJ  chir_01  C25  N20  C32  C27  negativ
 7EJ  chir_02  C30  C29  C33  C32  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
 7EJ  plan-1  C6   0.020
 7EJ  plan-1  C8   0.020
 7EJ  plan-1  C10  0.020
 7EJ  plan-1  N7   0.020
 7EJ  plan-1  C9   0.020
 7EJ  plan-1  C11  0.020
 7EJ  plan-1  C12  0.020
 7EJ  plan-1  H7   0.020
 7EJ  plan-1  H22  0.020
 7EJ  plan-1  C18  0.020
 7EJ  plan-2  C13  0.020
 7EJ  plan-2  C15  0.020
 7EJ  plan-2  C17  0.020
 7EJ  plan-2  C11  0.020
 7EJ  plan-2  C12  0.020
 7EJ  plan-2  C14  0.020
 7EJ  plan-2  C16  0.020
 7EJ  plan-2  H8   0.020
 7EJ  plan-2  H9   0.020
 7EJ  plan-2  H10  0.020
 7EJ  plan-2  H23  0.020
 7EJ  plan-2  H24  0.020
 7EJ  plan-3  C30  0.020
 7EJ  plan-3  C33  0.020
 7EJ  plan-3  O34  0.020
 7EJ  plan-3  N35  0.020
 7EJ  plan-3  C36  0.020
 7EJ  plan-3  C40  0.020
 7EJ  plan-4  C8   0.020
 7EJ  plan-4  C21  0.020
 7EJ  plan-4  O19  0.020
 7EJ  plan-4  N20  0.020
 7EJ  plan-4  C25  0.020
 7EJ  plan-4  C18  0.020

