# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 05:34:50 2022
#   Inital geometry file: a 203 line input string
#   Ligand name: 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1n(ncc1C(=O)NCc2ccc(cc2)C(=O)N[C@@H](CCC3CCCCC3)C(=O)NCc4ccncc4)c5ccccc5
#
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
 OEB  OEB  5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide  ligand  83  44  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OEB
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
 OEB  C1   C  CH1   0  -0.195  -3.9621  -0.1233   1.0920
 OEB  C2   C  C     0   0.564  -4.7175  -1.1086   0.2014
 OEB  C3   C  CH2   0  -0.341  -6.9084  -1.9983  -0.3663
 OEB  C4   C  CR6   0   0.189  -7.1161  -1.4481  -1.7541
 OEB  C5   C  CR16  0  -0.360  -7.1559  -0.0826  -2.0085
 OEB  C6   C  CR16  0  -0.060  -7.3871   0.3543  -3.3033
 OEB  C7   C  CR16  0  -0.061  -7.5457  -1.7660  -4.0878
 OEB  C8   C  CR16  0  -0.373  -7.3182  -2.3031  -2.8300
 OEB  C9   C  CH2   0  -0.473  -3.9812   1.2606   0.4417
 OEB  C10  C  CH2   0  -0.404  -3.2809   2.3266   1.2806
 OEB  C11  C  CH1   0  -0.232  -3.6452   3.7554   0.8811
 OEB  O1   O  O     0  -0.480  -4.1714  -1.7151  -0.7042
 OEB  O2   O  O     0  -0.507   3.9762  -2.9738   0.2713
 OEB  C12  C  CH2   0  -0.422  -3.2889   4.0722  -0.5723
 OEB  C13  C  CH2   0  -0.428  -3.6284   5.5136  -0.9424
 OEB  C24  C  C     0   0.549   4.5256  -2.2973   1.1408
 OEB  C25  C  CR5   0  -0.335   5.5835  -1.3488   0.8229
 OEB  C33  C  CR15  0  -0.061   6.3104  -0.4547   1.6423
 OEB  N6   N  N     0  -0.286   7.1639   0.2577   0.9612
 OEB  N5   N  NR5   0  -0.452   7.0302  -0.1589  -0.3247
 OEB  C27  C  CR6   0   0.319   7.8130   0.4405  -1.3343
 OEB  C32  C  CR16  0  -0.280   7.9637   1.8230  -1.3432
 OEB  C31  C  CR16  0  -0.252   8.7471   2.4183  -2.3194
 OEB  C30  C  CR16  0  -0.253   9.3667   1.6443  -3.2929
 OEB  C29  C  CR16  0  -0.248   9.2113   0.2655  -3.2772
 OEB  C28  C  CR16  0  -0.302   8.4445  -0.3436  -2.2934
 OEB  C26  C  CR5   0   0.607   6.0820  -1.1137  -0.4595
 OEB  N4   N  NH2   0  -0.846   5.7683  -1.7032  -1.6367
 OEB  N3   N  NH1   0  -0.668   4.1766  -2.4031   2.4396
 OEB  C22  C  CR6   0   0.097   1.7373  -2.8551   2.5728
 OEB  C19  C  CR16  0  -0.277   1.4136  -1.5169   2.3835
 OEB  C18  C  CR16  0  -0.274   0.0996  -1.1305   2.1646
 OEB  C21  C  CR16  0  -0.288   0.7143  -3.7999   2.5375
 OEB  C20  C  CR16  0  -0.256  -0.6001  -3.4172   2.3378
 OEB  C17  C  CR6   0  -0.052  -0.9222  -2.0762   2.1400
 OEB  O    O  O     0  -0.485  -3.2549  -2.4015   2.4172
 OEB  N    N  NH1   0  -0.652  -2.6083  -0.5639   1.3004
 OEB  C16  C  CH2   0  -0.413  -2.9738   4.7608   1.8166
 OEB  C15  C  CH2   0  -0.431  -3.3160   6.2021   1.4536
 OEB  C14  C  CH2   0  -0.429  -2.9608   6.5070   0.0020
 OEB  N1   N  NH1   0  -0.639  -6.0339  -1.1967   0.4501
 OEB  N2   N  N     0  -0.412  -7.5798  -0.4616  -4.3342
 OEB  H1   H  HCH1  0   0.274  -4.4640  -0.0534   2.0626
 OEB  H2   H  HCH2  0   0.289  -7.8719  -2.0496   0.1425
 OEB  H3   H  HCH2  0   0.264  -6.5361  -3.0227  -0.4323
 OEB  H4   H  HCR6  0   0.261  -7.0112   0.6418  -1.2175
 OEB  H5   H  HCR6  0   0.263  -7.4184   1.4176  -3.5148
 OEB  H6   H  HCR6  0   0.263  -7.7015  -2.4247  -4.9353
 OEB  H7   H  HCR6  0   0.266  -7.2945  -3.3777  -2.6995
 OEB  H8   H  HCH2  0   0.248  -3.5375   1.1943  -0.5555
 OEB  H9   H  HCH2  0   0.250  -5.0271   1.5464   0.2969
 OEB  H10  H  HCH2  0   0.228  -3.5439   2.1812   2.3336
 OEB  H11  H  HCH2  0   0.217  -2.1939   2.2078   1.2187
 OEB  H12  H  HCH1  0   0.207  -4.7337   3.8641   0.9929
 OEB  H13  H  HCH2  0   0.204  -2.2156   3.8993  -0.7194
 OEB  H14  H  HCH2  0   0.230  -3.8083   3.3905  -1.2508
 OEB  H15  H  HCH2  0   0.225  -3.3325   5.7132  -1.9752
 OEB  H16  H  HCH2  0   0.207  -4.7149   5.6495  -0.9006
 OEB  H17  H  HCR5  0   0.266   6.2347  -0.3123   2.7109
 OEB  H18  H  HCR6  0   0.272   7.4726   2.4245  -0.5904
 OEB  H19  H  HCR6  0   0.266   8.8667   3.4937  -2.3236
 OEB  H20  H  HCR6  0   0.264   9.9696   2.1148  -4.0580
 OEB  H21  H  HCR6  0   0.267   9.6993  -0.3460  -4.0243
 OEB  H22  H  HCR6  0   0.284   8.3538  -1.4215  -2.2698
 OEB  H23  H  HNH2  0   0.399   5.8916  -1.1632  -2.4793
 OEB  H24  H  HNH2  0   0.404   4.9119  -2.2349  -1.6102
 OEB  H25  H  HNH1  0   0.407   4.6249  -1.8267   3.1304
 OEB  H26  H  HCH2  0   0.261   3.3110  -4.2977   2.4602
 OEB  H27  H  HCH2  0   0.282   3.2532  -3.4074   3.9613
 OEB  H28  H  HCR6  0   0.252   2.1873  -0.7606   2.4129
 OEB  H29  H  HCR6  0   0.253  -0.1161  -0.0757   2.0465
 OEB  H30  H  HCR6  0   0.255   0.9470  -4.8495   2.6738
 OEB  H31  H  HCR6  0   0.259  -1.3798  -4.1670   2.3248
 OEB  H32  H  HNH1  0   0.408  -1.8786  -0.1320   0.7563
 OEB  H33  H  HCH2  0   0.223  -3.2629   4.5547   2.8513
 OEB  H34  H  HCH2  0   0.204  -1.8867   4.6215   1.7654
 OEB  H35  H  HCH2  0   0.207  -4.3882   6.3677   1.6058
 OEB  H36  H  HCH2  0   0.224  -2.7989   6.8920   2.1251
 OEB  H37  H  HCH2  0   0.207  -1.8737   6.4529  -0.1248
 OEB  H38  H  HCH2  0   0.224  -3.2523   7.5287  -0.2539
 OEB  H39  H  HNH1  0   0.410  -6.4270  -0.6994   1.2319
 OEB  C    C  C     0   0.545  -2.3546  -1.7075   1.9634
 OEB  C23  C  CH2   0  -0.336   3.1457  -3.3037   2.8804

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
 OEB  C30  C29  aromatic  1.388  0.020  1.388
 OEB  C30  C31  aromatic  1.389  0.020  1.389
 OEB  C29  C28  aromatic  1.388  0.020  1.388
 OEB  C31  C32  aromatic  1.386  0.020  1.386
 OEB  C28  C27  aromatic  1.390  0.020  1.390
 OEB  C32  C27  aromatic  1.391  0.020  1.391
 OEB  C27  N5   single    1.411  0.020  1.411
 OEB  N4   C26  single    1.353  0.020  1.353
 OEB  N5   C26  aromatic  1.352  0.020  1.352
 OEB  N5   N6   aromatic  1.358  0.020  1.358
 OEB  C26  C25  aromatic  1.396  0.020  1.396
 OEB  N6   C33  aromatic  1.304  0.020  1.304
 OEB  C25  C33  aromatic  1.414  0.020  1.414
 OEB  C25  C24  single    1.456  0.020  1.456
 OEB  O2   C24  double    1.231  0.020  1.231
 OEB  C24  N3   single    1.349  0.020  1.349
 OEB  N3   C23  single    1.438  0.020  1.438
 OEB  C23  C22  single    1.510  0.020  1.510
 OEB  C21  C22  aromatic  1.393  0.020  1.393
 OEB  C21  C20  aromatic  1.383  0.020  1.383
 OEB  C22  C19  aromatic  1.390  0.020  1.390
 OEB  C20  C17  aromatic  1.393  0.020  1.393
 OEB  C19  C18  aromatic  1.387  0.020  1.387
 OEB  C17  C18  aromatic  1.393  0.020  1.393
 OEB  C17  C    single    1.490  0.020  1.490
 OEB  C3   C4   single    1.507  0.020  1.507
 OEB  C3   N1   single    1.440  0.020  1.440
 OEB  O    C    double    1.224  0.020  1.224
 OEB  C    N    single    1.346  0.020  1.346
 OEB  N2   C7   aromatic  1.328  0.020  1.328
 OEB  N2   C6   aromatic  1.329  0.020  1.329
 OEB  C4   C5   aromatic  1.390  0.020  1.390
 OEB  C4   C8   aromatic  1.389  0.020  1.389
 OEB  C7   C8   aromatic  1.386  0.020  1.386
 OEB  C6   C5   aromatic  1.386  0.020  1.386
 OEB  N1   C2   single    1.343  0.020  1.343
 OEB  N    C1   single    1.439  0.020  1.439
 OEB  C1   C2   single    1.528  0.020  1.528
 OEB  C1   C9   single    1.529  0.020  1.529
 OEB  C2   O1   double    1.219  0.020  1.219
 OEB  C12  C13  single    1.526  0.020  1.526
 OEB  C12  C11  single    1.530  0.020  1.530
 OEB  C13  C14  single    1.525  0.020  1.525
 OEB  C9   C10  single    1.527  0.020  1.527
 OEB  C14  C15  single    1.525  0.020  1.525
 OEB  C10  C11  single    1.528  0.020  1.528
 OEB  C11  C16  single    1.529  0.020  1.529
 OEB  C16  C15  single    1.525  0.020  1.525
 OEB  C1   H1   single    0.970  0.020  1.090
 OEB  C3   H2   single    0.970  0.020  1.090
 OEB  C3   H3   single    0.970  0.020  1.090
 OEB  C5   H4   single    0.930  0.020  1.080
 OEB  C6   H5   single    0.930  0.020  1.080
 OEB  C7   H6   single    0.930  0.020  1.080
 OEB  C8   H7   single    0.930  0.020  1.080
 OEB  C9   H8   single    0.970  0.020  1.090
 OEB  C9   H9   single    0.970  0.020  1.090
 OEB  C10  H10  single    0.970  0.020  1.090
 OEB  C10  H11  single    0.970  0.020  1.090
 OEB  C11  H12  single    0.970  0.020  1.090
 OEB  C12  H13  single    0.970  0.020  1.090
 OEB  C12  H14  single    0.970  0.020  1.090
 OEB  C13  H15  single    0.970  0.020  1.090
 OEB  C13  H16  single    0.970  0.020  1.090
 OEB  C33  H17  single    0.930  0.020  1.080
 OEB  C32  H18  single    0.930  0.020  1.080
 OEB  C31  H19  single    0.930  0.020  1.080
 OEB  C30  H20  single    0.930  0.020  1.080
 OEB  C29  H21  single    0.930  0.020  1.080
 OEB  C28  H22  single    0.930  0.020  1.080
 OEB  N4   H23  single    0.890  0.020  1.040
 OEB  N4   H24  single    0.890  0.020  1.040
 OEB  N3   H25  single    0.860  0.020  1.020
 OEB  C23  H26  single    0.970  0.020  1.090
 OEB  C23  H27  single    0.970  0.020  1.090
 OEB  C19  H28  single    0.930  0.020  1.080
 OEB  C18  H29  single    0.930  0.020  1.080
 OEB  C21  H30  single    0.930  0.020  1.080
 OEB  C20  H31  single    0.930  0.020  1.080
 OEB  N    H32  single    0.860  0.020  1.020
 OEB  C16  H33  single    0.970  0.020  1.090
 OEB  C16  H34  single    0.970  0.020  1.090
 OEB  C15  H35  single    0.970  0.020  1.090
 OEB  C15  H36  single    0.970  0.020  1.090
 OEB  C14  H37  single    0.970  0.020  1.090
 OEB  C14  H38  single    0.970  0.020  1.090
 OEB  N1   H39  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
 OEB  H1   C1   N    108.81  3.000
 OEB  H1   C1   C9   108.27  3.000
 OEB  N    C1   C9   110.51  3.000
 OEB  H1   C1   C2   109.35  3.000
 OEB  C9   C1   C2   109.24  3.000
 OEB  N    C1   C2   110.62  3.000
 OEB  N1   C2   O1   122.97  3.000
 OEB  O1   C2   C1   122.17  3.000
 OEB  N1   C2   C1   114.77  3.000
 OEB  H3   C3   H2   106.58  3.000
 OEB  H3   C3   N1   110.45  3.000
 OEB  H2   C3   N1   107.35  3.000
 OEB  H3   C3   C4   109.50  3.000
 OEB  H2   C3   C4   108.96  3.000
 OEB  N1   C3   C4   113.73  3.000
 OEB  C8   C4   C5   117.31  3.000
 OEB  C8   C4   C3   120.57  3.000
 OEB  C5   C4   C3   122.09  3.000
 OEB  H4   C5   C6   119.61  3.000
 OEB  H4   C5   C4   121.34  3.000
 OEB  C6   C5   C4   119.05  3.000
 OEB  H5   C6   N2   116.52  3.000
 OEB  H5   C6   C5   119.74  3.000
 OEB  N2   C6   C5   123.74  3.000
 OEB  H6   C7   N2   116.60  3.000
 OEB  H6   C7   C8   119.82  3.000
 OEB  N2   C7   C8   123.58  3.000
 OEB  H7   C8   C7   119.83  3.000
 OEB  H7   C8   C4   120.95  3.000
 OEB  C7   C8   C4   119.22  3.000
 OEB  H9   C9   H8   106.45  3.000
 OEB  H9   C9   C10  109.20  3.000
 OEB  H8   C9   C10  110.94  3.000
 OEB  H9   C9   C1   107.74  3.000
 OEB  H8   C9   C1   109.14  3.000
 OEB  C10  C9   C1   113.11  3.000
 OEB  H11  C10  H10  106.17  3.000
 OEB  H11  C10  C11  108.86  3.000
 OEB  H10  C10  C11  108.56  3.000
 OEB  H11  C10  C9   110.39  3.000
 OEB  H10  C10  C9   109.00  3.000
 OEB  C11  C10  C9   113.58  3.000
 OEB  H12  C11  C16  107.92  3.000
 OEB  H12  C11  C12  107.86  3.000
 OEB  C16  C11  C12  110.06  3.000
 OEB  H12  C11  C10  107.57  3.000
 OEB  C16  C11  C10  110.51  3.000
 OEB  C12  C11  C10  112.74  3.000
 OEB  H14  C12  H13  106.47  3.000
 OEB  H14  C12  C13  109.44  3.000
 OEB  H13  C12  C13  109.50  3.000
 OEB  H14  C12  C11  110.49  3.000
 OEB  H13  C12  C11  108.82  3.000
 OEB  C13  C12  C11  111.97  3.000
 OEB  H16  C13  H15  106.37  3.000
 OEB  H16  C13  C14  109.26  3.000
 OEB  H15  C13  C14  110.36  3.000
 OEB  H16  C13  C12  109.17  3.000
 OEB  H15  C13  C12  109.96  3.000
 OEB  C14  C13  C12  111.58  3.000
 OEB  N3   C24  C25  116.70  3.000
 OEB  N3   C24  O2   121.43  3.000
 OEB  C25  C24  O2   121.87  3.000
 OEB  C26  C25  C33  104.03  3.000
 OEB  C33  C25  C24  131.22  3.000
 OEB  C26  C25  C24  124.73  3.000
 OEB  H17  C33  N6   119.36  3.000
 OEB  H17  C33  C25  128.34  3.000
 OEB  N6   C33  C25  112.29  3.000
 OEB  N5   N6   C33  105.22  3.000
 OEB  C26  N5   C27  128.13  3.000
 OEB  C26  N5   N6   112.33  3.000
 OEB  C27  N5   N6   119.50  3.000
 OEB  C28  C27  C32  120.46  3.000
 OEB  C32  C27  N5   119.14  3.000
 OEB  C28  C27  N5   120.39  3.000
 OEB  H18  C32  C31  120.53  3.000
 OEB  H18  C32  C27  119.95  3.000
 OEB  C31  C32  C27  119.52  3.000
 OEB  H19  C31  C30  120.11  3.000
 OEB  H19  C31  C32  119.48  3.000
 OEB  C30  C31  C32  120.41  3.000
 OEB  H20  C30  C29  120.17  3.000
 OEB  H20  C30  C31  120.11  3.000
 OEB  C29  C30  C31  119.72  3.000
 OEB  H21  C29  C28  119.38  3.000
 OEB  H21  C29  C30  120.22  3.000
 OEB  C28  C29  C30  120.39  3.000
 OEB  H22  C28  C29  119.92  3.000
 OEB  H22  C28  C27  120.58  3.000
 OEB  C29  C28  C27  119.49  3.000
 OEB  N4   C26  N5   123.83  3.000
 OEB  N5   C26  C25  106.12  3.000
 OEB  N4   C26  C25  130.02  3.000
 OEB  H24  N4   H23  114.09  3.000
 OEB  H24  N4   C26  113.80  3.000
 OEB  H23  N4   C26  117.73  3.000
 OEB  H25  N3   C23  117.92  3.000
 OEB  H25  N3   C24  120.08  3.000
 OEB  C23  N3   C24  121.98  3.000
 OEB  C21  C22  C19  118.59  3.000
 OEB  C19  C22  C23  122.08  3.000
 OEB  C21  C22  C23  119.26  3.000
 OEB  H28  C19  C18  119.14  3.000
 OEB  H28  C19  C22  120.17  3.000
 OEB  C18  C19  C22  120.69  3.000
 OEB  H29  C18  C17  120.89  3.000
 OEB  H29  C18  C19  118.50  3.000
 OEB  C17  C18  C19  120.58  3.000
 OEB  H30  C21  C20  119.35  3.000
 OEB  H30  C21  C22  119.73  3.000
 OEB  C20  C21  C22  120.92  3.000
 OEB  H31  C20  C17  119.92  3.000
 OEB  H31  C20  C21  119.65  3.000
 OEB  C17  C20  C21  120.42  3.000
 OEB  C    C17  C20  118.52  3.000
 OEB  C    C17  C18  122.66  3.000
 OEB  C20  C17  C18  118.79  3.000
 OEB  H32  N    C    119.58  3.000
 OEB  H32  N    C1   118.17  3.000
 OEB  C    N    C1   120.59  3.000
 OEB  H34  C16  H33  106.38  3.000
 OEB  H34  C16  C15  109.34  3.000
 OEB  H33  C16  C15  110.11  3.000
 OEB  H34  C16  C11  108.85  3.000
 OEB  H33  C16  C11  109.80  3.000
 OEB  C15  C16  C11  112.17  3.000
 OEB  H36  C15  H35  106.40  3.000
 OEB  H36  C15  C14  110.39  3.000
 OEB  H35  C15  C14  109.27  3.000
 OEB  H36  C15  C16  110.13  3.000
 OEB  H35  C15  C16  109.23  3.000
 OEB  C14  C15  C16  111.29  3.000
 OEB  H38  C14  H37  106.48  3.000
 OEB  H38  C14  C15  110.34  3.000
 OEB  H37  C14  C15  109.35  3.000
 OEB  H38  C14  C13  110.32  3.000
 OEB  H37  C14  C13  109.31  3.000
 OEB  C15  C14  C13  110.93  3.000
 OEB  H39  N1   C3   118.57  3.000
 OEB  H39  N1   C2   119.63  3.000
 OEB  C3   N1   C2   121.80  3.000
 OEB  C7   N2   C6   117.10  3.000
 OEB  N    C    O    121.72  3.000
 OEB  N    C    C17  116.74  3.000
 OEB  O    C    C17  121.53  3.000
 OEB  H27  C23  H26  106.25  3.000
 OEB  H27  C23  C22  108.78  3.000
 OEB  H26  C23  C22  109.47  3.000
 OEB  H27  C23  N3   107.00  3.000
 OEB  H26  C23  N3   110.10  3.000
 OEB  C22  C23  N3   114.85  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
 OEB  CONST_01  N2   C6   C5   C4      0.00   0.0  0
 OEB  CONST_02  N2   C7   C8   C4      0.00   0.0  0
 OEB  CONST_03  C7   C8   C4   C5      0.00   0.0  0
 OEB  CONST_04  C7   N2   C6   C5      0.00   0.0  0
 OEB  CONST_05  C8   C7   N2   C6      0.00   0.0  0
 OEB  CONST_06  C8   C4   C5   C6      0.00   0.0  0
 OEB  CONST_07  C27  N5   C26  C25   180.00   0.0  0
 OEB  CONST_08  N6   N5   C26  C25     0.00   0.0  0
 OEB  CONST_09  N5   N6   C33  C25     0.00   0.0  0
 OEB  CONST_10  C27  N5   N6   C33   180.00   0.0  0
 OEB  CONST_11  C26  N5   N6   C33     0.00   0.0  0
 OEB  CONST_12  N5   C26  C25  C33     0.00   0.0  0
 OEB  CONST_15  C26  C25  C33  N6      0.00   0.0  0
 OEB  CONST_16  C29  C28  C27  N5    180.00   0.0  0
 OEB  CONST_17  C31  C32  C27  N5    180.00   0.0  0
 OEB  CONST_18  C30  C29  C28  C27     0.00   0.0  0
 OEB  CONST_19  C30  C31  C32  C27     0.00   0.0  0
 OEB  CONST_20  C29  C30  C31  C32     0.00   0.0  0
 OEB  CONST_21  C29  C28  C27  C32     0.00   0.0  0
 OEB  CONST_23  C28  C29  C30  C31     0.00   0.0  0
 OEB  CONST_24  C28  C27  C32  C31     0.00   0.0  0
 OEB  CONST_26  C17  C20  C21  C22     0.00   0.0  0
 OEB  CONST_27  C17  C18  C19  C22     0.00   0.0  0
 OEB  CONST_28  C20  C21  C22  C19     0.00   0.0  0
 OEB  CONST_29  C20  C17  C18  C19     0.00   0.0  0
 OEB  CONST_30  C21  C22  C19  C18     0.00   0.0  0
 OEB  CONST_31  C21  C20  C17  C18     0.00   0.0  0
 OEB  CONST_32  C6   C5   C4   C3    180.00   0.0  0
 OEB  CONST_33  C7   C8   C4   C3    180.00   0.0  0
 OEB  CONST_34  N5   C26  C25  C24   180.00   0.0  0
 OEB  CONST_35  N6   C33  C25  C24   180.00   0.0  0
 OEB  CONST_36  N4   C26  C25  C33   180.00   0.0  0
 OEB  CONST_37  N4   C26  N5   N6    180.00   0.0  0
 OEB  CONST_38  N4   C26  N5   C27     0.00   0.0  0
 OEB  CONST_39  C20  C21  C22  C23   180.00   0.0  0
 OEB  CONST_40  C18  C19  C22  C23   180.00   0.0  0
 OEB  CONST_41  C    C17  C18  C19   180.00   0.0  0
 OEB  CONST_42  C    C17  C20  C21   180.00   0.0  0
 OEB  CONST_43  H5   C6   C5   C4    180.00   0.0  0
 OEB  CONST_44  H6   C7   C8   C4    180.00   0.0  0
 OEB  CONST_45  H7   C8   C4   C5    180.00   0.0  0
 OEB  CONST_46  H4   C5   C4   C8    180.00   0.0  0
 OEB  CONST_47  H22  C28  C27  N5      0.00   0.0  0
 OEB  CONST_48  H18  C32  C27  N5      0.00   0.0  0
 OEB  CONST_49  H17  C33  N6   N5    180.00   0.0  0
 OEB  CONST_50  H21  C29  C28  C27   180.00   0.0  0
 OEB  CONST_51  H19  C31  C32  C27   180.00   0.0  0
 OEB  CONST_52  H20  C30  C31  C32   180.00   0.0  0
 OEB  CONST_53  H31  C20  C21  C22   180.00   0.0  0
 OEB  CONST_54  H29  C18  C19  C22   180.00   0.0  0
 OEB  CONST_55  H30  C21  C22  C19   180.00   0.0  0
 OEB  CONST_56  H28  C19  C22  C21   180.00   0.0  0
 OEB  CONST_59  C17  C    N    C1    180.00   0.0  0
 OEB  CONST_60  C23  N3   C24  C25   180.00   0.0  0
 OEB  CONST_61  H25  N3   C24  C25     0.00   0.0  0
 OEB  CONST_63  O    C    N    C1      0.00   0.0  0
 OEB  CONST_64  C3   N1   C2   C1    180.00   0.0  0
 OEB  CONST_65  O1   C2   N1   C3      0.00   0.0  0
 OEB  CONST_66  C23  N3   C24  O2      0.00   0.0  0
 OEB  CONST_67  H39  N1   C2   C1      0.00   0.0  0
 OEB  Var_01    C14  C13  C12  C11    55.44  30.0  1
 OEB  Var_02    C14  C15  C16  C11   -55.75  30.0  1
 OEB  Var_03    C15  C14  C13  C12   -54.93  30.0  1
 OEB  Var_04    C16  C15  C14  C13    54.95  30.0  1
 OEB  Var_05    N1   C3   C4   C5    -34.45  30.0  2
 OEB  Var_06    C26  C25  C24  O2     -0.38  30.0  2
 OEB  Var_07    C21  C22  C23  N3    158.80  30.0  2
 OEB  Var_08    O    C    C17  C18  -152.42  30.0  2
 OEB  Var_09    C11  C10  C9   C1   -162.42  30.0  3
 OEB  Var_10    C4   C3   N1   C2    -69.58  30.0  2
 OEB  Var_11    C22  C23  N3   C24   -74.89  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
 OEB  chir_01  C1   N    C2   C9   positiv
 OEB  chir_02  C11  C12  C10  C16  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
 OEB  plan-1  C24  0.020
 OEB  plan-1  C25  0.020
 OEB  plan-1  C33  0.020
 OEB  plan-1  N6   0.020
 OEB  plan-1  N5   0.020
 OEB  plan-1  C27  0.020
 OEB  plan-1  C26  0.020
 OEB  plan-1  N4   0.020
 OEB  plan-1  H17  0.020
 OEB  plan-2  C1   0.020
 OEB  plan-2  C2   0.020
 OEB  plan-2  C3   0.020
 OEB  plan-2  O1   0.020
 OEB  plan-2  N1   0.020
 OEB  plan-2  H39  0.020
 OEB  plan-3  N5   0.020
 OEB  plan-3  C27  0.020
 OEB  plan-3  C32  0.020
 OEB  plan-3  C31  0.020
 OEB  plan-3  C30  0.020
 OEB  plan-3  C29  0.020
 OEB  plan-3  C28  0.020
 OEB  plan-3  H18  0.020
 OEB  plan-3  H19  0.020
 OEB  plan-3  H20  0.020
 OEB  plan-3  H21  0.020
 OEB  plan-3  H22  0.020
 OEB  plan-4  C22  0.020
 OEB  plan-4  C19  0.020
 OEB  plan-4  C18  0.020
 OEB  plan-4  C21  0.020
 OEB  plan-4  C20  0.020
 OEB  plan-4  C17  0.020
 OEB  plan-4  H28  0.020
 OEB  plan-4  H29  0.020
 OEB  plan-4  H30  0.020
 OEB  plan-4  H31  0.020
 OEB  plan-4  C    0.020
 OEB  plan-4  C23  0.020
 OEB  plan-5  C3   0.020
 OEB  plan-5  C4   0.020
 OEB  plan-5  C5   0.020
 OEB  plan-5  C6   0.020
 OEB  plan-5  C7   0.020
 OEB  plan-5  C8   0.020
 OEB  plan-5  N2   0.020
 OEB  plan-5  H4   0.020
 OEB  plan-5  H5   0.020
 OEB  plan-5  H6   0.020
 OEB  plan-5  H7   0.020
 OEB  plan-6  O2   0.020
 OEB  plan-6  C24  0.020
 OEB  plan-6  C25  0.020
 OEB  plan-6  N3   0.020
 OEB  plan-6  H25  0.020
 OEB  plan-6  C23  0.020
 OEB  plan-7  C1   0.020
 OEB  plan-7  C17  0.020
 OEB  plan-7  O    0.020
 OEB  plan-7  N    0.020
 OEB  plan-7  H32  0.020
 OEB  plan-7  C    0.020
 OEB  plan-8  C26  0.020
 OEB  plan-8  N4   0.020
 OEB  plan-8  H23  0.020
 OEB  plan-8  H24  0.020

