# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 19 05:24:54 2020
#   Inital geometry file: a 185 line input string
#   Ligand name: 1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[[(3~{R})-3-methylmorpholin-4-yl]methyl]piperazin-4-ium-1-yl]ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nc(CO)c(Cc4ccc(F)cc4)cc23)[C@H](C[NH2+]1)CN5CCOC[C@H]5C
#
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
 A4E  A4E  1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[[(3~{R})-3-methylmorpholin-4-yl]methyl]piperazin-4-ium-1-yl]ethanone  ligand  82  39  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_A4E
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
 A4E  C1   C  CH3   0  -0.676   4.2131  -4.6734  -2.2698
 A4E  C2   C  CH1   0  -0.138   3.8305  -3.8521  -1.0582
 A4E  C3   C  CH2   0  -0.270   2.9806  -2.6425  -1.4003
 A4E  N4   N  NT    0  -0.428   2.6885  -1.8681  -0.2133
 A4E  C5   C  CH2   0  -0.450   1.5178  -1.0406  -0.3061
 A4E  C6   C  C     0   0.569   1.6344   0.1715  -1.2142
 A4E  C10  C  CR5   0  -0.165  -0.4989   3.1314  -1.8012
 A4E  C11  C  CH3   0  -0.655  -0.0001   4.3637  -1.0405
 A4E  C12  C  CH3   0  -0.649  -1.3031   3.5651  -3.0231
 A4E  C13  C  CR56  0   0.171  -1.3041   2.2544  -0.8802
 A4E  C15  C  CR6   0   0.117  -3.0864   1.7130   0.4358
 A4E  C16  C  CH2   0  -0.228  -4.4367   2.1627   0.9154
 A4E  O17  O  OH1   0  -0.661  -5.3840   1.8420  -0.0827
 A4E  C19  C  CH2   0  -0.661  -3.1873  -0.5387   1.6518
 A4E  C21  C  CR16  0  -0.278  -5.3641  -1.3783   0.6752
 A4E  C22  C  CR16  0  -0.399  -6.0993  -2.2738  -0.0893
 A4E  C23  C  CR6   0   0.510  -5.4411  -3.3306  -0.6858
 A4E  C25  C  CR16  0  -0.396  -4.0823  -3.5254  -0.5321
 A4E  C26  C  CR16  0  -0.293  -3.3686  -2.6200   0.2398
 A4E  C27  C  CR16  0  -0.258  -1.2522   0.1698   0.2562
 A4E  C28  C  CR56  0   0.368  -0.6251   1.0700  -0.5847
 A4E  C35  C  CH2   0  -0.161   2.0031   2.8372   2.2077
 A4E  C36  C  CH1   0  -0.088   2.5083   1.4488   2.5902
 A4E  C37  C  CH3   0  -0.704   1.3288   0.6793   3.1698
 A4E  C38  C  CH2   0  -0.297   4.7840  -2.4877   0.7955
 A4E  O7   O  O     0  -0.471   2.6047   0.3440  -1.9305
 A4E  N8   N  NR5   0  -0.617   0.5976   1.0584  -1.2536
 A4E  C9   C  CH2   0  -0.272   0.6607   2.1923  -2.1908
 A4E  N14  N  N     0  -0.413  -2.4726   2.5712  -0.3886
 A4E  C18  C  CR6   0   0.112  -2.5115   0.4893   0.7744
 A4E  C20  C  CR6   0   0.160  -3.9919  -1.5322   0.8469
 A4E  C29  C  CH1   0  -0.092   3.8923  -1.3210   0.3931
 A4E  C30  C  CH2   0  -0.315   3.6252  -0.5072   1.6599
 A4E  N31  N  NT    0  -0.432   3.1034   0.8235   1.4069
 A4E  C32  C  CH2   0  -0.317   4.1418   1.6923   0.8717
 A4E  C33  C  CH2   0  -0.197   3.5833   3.0552   0.5340
 A4E  O34  O  O2    0  -0.481   2.9977   3.6654   1.6602
 A4E  N39  N  NT2   1  -0.659   5.0682  -3.3561  -0.3766
 A4E  H42  H  HCH3  0   0.246   4.7462  -4.0730  -3.0081
 A4E  H41  H  HCH3  0   0.263   4.8389  -5.5219  -1.9941
 A4E  H40  H  HCH3  0   0.267   3.3124  -5.0643  -2.7400
 A4E  H43  H  HCH1  0   0.302   3.3155  -4.4674  -0.3194
 A4E  H45  H  HCH2  0   0.231   3.4840  -2.0589  -2.1846
 A4E  H44  H  HCH2  0   0.274   2.0463  -3.0110  -1.8264
 A4E  H46  H  HCH2  0   0.285   0.7048  -1.6701  -0.6842
 A4E  H47  H  HCH2  0   0.285   1.2212  -0.7193   0.6896
 A4E  H50  H  HCH3  0   0.239   0.5987   4.0936  -0.1694
 A4E  H51  H  HCH3  0   0.241   0.6154   4.9886  -1.6897
 A4E  H52  H  HCH3  0   0.240  -0.8422   4.9622  -0.6908
 A4E  H53  H  HCH3  0   0.238  -2.1437   4.1928  -2.7276
 A4E  H54  H  HCH3  0   0.239  -0.6764   4.1397  -3.7073
 A4E  H55  H  HCH3  0   0.235  -1.6969   2.7060  -3.5679
 A4E  H56  H  HCH2  0   0.205  -4.6861   1.6951   1.8725
 A4E  H57  H  HCH2  0   0.219  -4.3928   3.2436   1.0910
 A4E  H58  H  HOH1  0   0.456  -6.2438   2.1540   0.2162
 A4E  H59  H  HCH2  0   0.282  -2.4192  -1.0730   2.2157
 A4E  H60  H  HCH2  0   0.280  -3.8273  -0.0603   2.3925
 A4E  H61  H  HCR6  0   0.254  -5.8779  -0.5509   1.1451
 A4E  H62  H  HCR6  0   0.278  -7.1666  -2.1484  -0.2172
 A4E  H63  H  HCR6  0   0.279  -3.5901  -4.3689  -0.9981
 A4E  H64  H  HCR6  0   0.255  -2.3056  -2.7783   0.3750
 A4E  H65  H  HCR6  0   0.271  -0.8158  -0.7772   0.5331
 A4E  H74  H  HCH2  0   0.187   1.1684   2.7186   1.4981
 A4E  H73  H  HCH2  0   0.239   1.6155   3.3401   3.0953
 A4E  H75  H  HCH1  0   0.207   3.2708   1.5655   3.3816
 A4E  H77  H  HCH3  0   0.226   0.5316   0.5621   2.4337
 A4E  H78  H  HCH3  0   0.249   1.5959  -0.3074   3.5434
 A4E  H76  H  HCH3  0   0.250   0.9182   1.2335   4.0145
 A4E  H80  H  HCH2  0   0.305   5.7428  -2.1406   1.1745
 A4E  H79  H  HCH2  0   0.294   4.3046  -3.1127   1.5485
 A4E  H49  H  HCH2  0   0.269   0.5460   1.8189  -3.2115
 A4E  H48  H  HCH2  0   0.262   1.6293   2.6858  -2.1297
 A4E  H66  H  HCH1  0   0.251   4.4589  -0.7098  -0.3250
 A4E  H67  H  HCH2  0   0.263   2.9181  -1.0736   2.2670
 A4E  H68  H  HCH2  0   0.232   4.5600  -0.4598   2.2435
 A4E  H70  H  HCH2  0   0.207   4.9781   1.7971   1.5844
 A4E  H69  H  HCH2  0   0.250   4.5536   1.2653  -0.0429
 A4E  H71  H  HCH2  0   0.239   4.3802   3.7102   0.1787
 A4E  H72  H  HCH2  0   0.202   2.8467   2.9496  -0.2741
 A4E  H82  H  HNT2  0   0.476   5.6442  -4.1454  -0.0798
 A4E  H81  H  HNT2  0   0.459   5.6421  -2.8390  -1.0476
 A4E  F24  F  F     0  -0.318  -6.1448  -4.1989  -1.4324

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
 A4E  N39  C38  single    1.486  0.020  1.486
 A4E  N39  C2   single    1.498  0.020  1.498
 A4E  C1   C2   single    1.513  0.020  1.513
 A4E  C38  C29  single    1.523  0.020  1.523
 A4E  C2   C3   single    1.517  0.020  1.517
 A4E  C29  C30  single    1.529  0.020  1.529
 A4E  C29  N4   single    1.455  0.020  1.455
 A4E  C3   N4   single    1.447  0.020  1.447
 A4E  C30  N31  single    1.452  0.020  1.452
 A4E  N4   C5   single    1.437  0.020  1.437
 A4E  N31  C32  single    1.456  0.020  1.456
 A4E  N31  C36  single    1.465  0.020  1.465
 A4E  C32  C33  single    1.511  0.020  1.511
 A4E  C5   C6   single    1.519  0.020  1.519
 A4E  C36  C37  single    1.523  0.020  1.523
 A4E  C36  C35  single    1.526  0.020  1.526
 A4E  O7   C6   double    1.218  0.020  1.218
 A4E  C6   N8   single    1.365  0.020  1.365
 A4E  C33  O34  single    1.408  0.020  1.408
 A4E  O34  C35  single    1.405  0.020  1.405
 A4E  N8   C9   single    1.472  0.020  1.472
 A4E  N8   C28  single    1.394  0.020  1.394
 A4E  C9   C10  single    1.542  0.020  1.542
 A4E  C27  C28  aromatic  1.382  0.020  1.382
 A4E  C27  C18  aromatic  1.399  0.020  1.399
 A4E  C28  C13  aromatic  1.397  0.020  1.397
 A4E  C26  C25  aromatic  1.387  0.020  1.387
 A4E  C26  C20  aromatic  1.393  0.020  1.393
 A4E  C25  C23  aromatic  1.381  0.020  1.381
 A4E  C19  C18  single    1.511  0.020  1.511
 A4E  C19  C20  single    1.511  0.020  1.511
 A4E  C10  C13  single    1.505  0.020  1.505
 A4E  C10  C11  single    1.532  0.020  1.532
 A4E  C10  C12  single    1.526  0.020  1.526
 A4E  C18  C15  aromatic  1.394  0.020  1.394
 A4E  C20  C21  aromatic  1.391  0.020  1.391
 A4E  C13  N14  aromatic  1.307  0.020  1.307
 A4E  C23  F24  single    1.344  0.020  1.344
 A4E  C23  C22  aromatic  1.381  0.020  1.381
 A4E  C21  C22  aromatic  1.388  0.020  1.388
 A4E  C15  N14  aromatic  1.339  0.020  1.339
 A4E  C15  C16  single    1.502  0.020  1.502
 A4E  C16  O17  single    1.413  0.020  1.413
 A4E  C1   H42  single    0.970  0.020  1.090
 A4E  C1   H41  single    0.970  0.020  1.090
 A4E  C1   H40  single    0.970  0.020  1.090
 A4E  C2   H43  single    0.970  0.020  1.090
 A4E  C3   H45  single    0.970  0.020  1.090
 A4E  C3   H44  single    0.970  0.020  1.090
 A4E  C5   H46  single    0.970  0.020  1.090
 A4E  C5   H47  single    0.970  0.020  1.090
 A4E  C11  H50  single    0.970  0.020  1.090
 A4E  C11  H51  single    0.970  0.020  1.090
 A4E  C11  H52  single    0.970  0.020  1.090
 A4E  C12  H53  single    0.970  0.020  1.090
 A4E  C12  H54  single    0.970  0.020  1.090
 A4E  C12  H55  single    0.970  0.020  1.090
 A4E  C16  H56  single    0.970  0.020  1.090
 A4E  C16  H57  single    0.970  0.020  1.090
 A4E  O17  H58  single    0.850  0.020  0.980
 A4E  C19  H59  single    0.970  0.020  1.090
 A4E  C19  H60  single    0.970  0.020  1.090
 A4E  C21  H61  single    0.930  0.020  1.080
 A4E  C22  H62  single    0.930  0.020  1.080
 A4E  C25  H63  single    0.930  0.020  1.080
 A4E  C26  H64  single    0.930  0.020  1.080
 A4E  C27  H65  single    0.930  0.020  1.080
 A4E  C35  H74  single    0.970  0.020  1.090
 A4E  C35  H73  single    0.970  0.020  1.090
 A4E  C36  H75  single    0.970  0.020  1.090
 A4E  C37  H77  single    0.970  0.020  1.090
 A4E  C37  H78  single    0.970  0.020  1.090
 A4E  C37  H76  single    0.970  0.020  1.090
 A4E  C38  H80  single    0.970  0.020  1.090
 A4E  C38  H79  single    0.970  0.020  1.090
 A4E  C9   H49  single    0.970  0.020  1.090
 A4E  C9   H48  single    0.970  0.020  1.090
 A4E  C29  H66  single    0.970  0.020  1.090
 A4E  C30  H67  single    0.970  0.020  1.090
 A4E  C30  H68  single    0.970  0.020  1.090
 A4E  C32  H70  single    0.970  0.020  1.090
 A4E  C32  H69  single    0.970  0.020  1.090
 A4E  C33  H71  single    0.970  0.020  1.090
 A4E  C33  H72  single    0.970  0.020  1.090
 A4E  N39  H82  single    0.890  0.020  1.040
 A4E  N39  H81  single    0.890  0.020  1.040

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
 A4E  H40  C1   H41  107.74  3.000
 A4E  H40  C1   H42  108.03  3.000
 A4E  H41  C1   H42  108.61  3.000
 A4E  H40  C1   C2   109.36  3.000
 A4E  H41  C1   C2   111.43  3.000
 A4E  H42  C1   C2   111.52  3.000
 A4E  H43  C2   N39  105.59  3.000
 A4E  H43  C2   C3   109.75  3.000
 A4E  N39  C2   C3   107.55  3.000
 A4E  H43  C2   C1   110.83  3.000
 A4E  C3   C2   C1   113.20  3.000
 A4E  N39  C2   C1   109.59  3.000
 A4E  H44  C3   H45  107.02  3.000
 A4E  H44  C3   N4   109.16  3.000
 A4E  H45  C3   N4   113.18  3.000
 A4E  H44  C3   C2   107.36  3.000
 A4E  H45  C3   C2   109.11  3.000
 A4E  N4   C3   C2   110.78  3.000
 A4E  C29  N4   C5   118.99  3.000
 A4E  C5   N4   C3   114.82  3.000
 A4E  C29  N4   C3   112.10  3.000
 A4E  H47  C5   H46  106.46  3.000
 A4E  H47  C5   C6   109.42  3.000
 A4E  H46  C5   C6   108.01  3.000
 A4E  H47  C5   N4   109.47  3.000
 A4E  H46  C5   N4   107.22  3.000
 A4E  C6   C5   N4   115.83  3.000
 A4E  N8   C6   O7   119.73  3.000
 A4E  N8   C6   C5   118.52  3.000
 A4E  O7   C6   C5   121.71  3.000
 A4E  C9   C10  C13  101.65  3.000
 A4E  C13  C10  C12  111.94  3.000
 A4E  C9   C10  C12  111.53  3.000
 A4E  C12  C10  C11  109.92  3.000
 A4E  C13  C10  C11  109.82  3.000
 A4E  C9   C10  C11  111.75  3.000
 A4E  H52  C11  H51  108.18  3.000
 A4E  H52  C11  H50  107.67  3.000
 A4E  H51  C11  H50  107.89  3.000
 A4E  H52  C11  C10  110.44  3.000
 A4E  H51  C11  C10  110.42  3.000
 A4E  H50  C11  C10  112.09  3.000
 A4E  H55  C12  H54  107.99  3.000
 A4E  H55  C12  H53  108.09  3.000
 A4E  H54  C12  H53  108.03  3.000
 A4E  H55  C12  C10  111.50  3.000
 A4E  H54  C12  C10  110.43  3.000
 A4E  H53  C12  C10  110.68  3.000
 A4E  N14  C13  C28  124.10  3.000
 A4E  N14  C13  C10  124.56  3.000
 A4E  C28  C13  C10  111.31  3.000
 A4E  C18  C15  N14  121.55  3.000
 A4E  N14  C15  C16  114.63  3.000
 A4E  C18  C15  C16  123.79  3.000
 A4E  H57  C16  H56  106.88  3.000
 A4E  H57  C16  O17  111.34  3.000
 A4E  H56  C16  O17  111.60  3.000
 A4E  H57  C16  C15  108.09  3.000
 A4E  H56  C16  C15  110.87  3.000
 A4E  O17  C16  C15  108.01  3.000
 A4E  H58  O17  C16  107.82  3.000
 A4E  H60  C19  H59  106.07  3.000
 A4E  H60  C19  C20  109.76  3.000
 A4E  H59  C19  C20  109.13  3.000
 A4E  H60  C19  C18  111.02  3.000
 A4E  H59  C19  C18  108.54  3.000
 A4E  C20  C19  C18  112.10  3.000
 A4E  H61  C21  C20  119.98  3.000
 A4E  H61  C21  C22  118.76  3.000
 A4E  C20  C21  C22  121.26  3.000
 A4E  H62  C22  C23  120.52  3.000
 A4E  H62  C22  C21  120.85  3.000
 A4E  C23  C22  C21  118.64  3.000
 A4E  F24  C23  C25  119.06  3.000
 A4E  F24  C23  C22  119.01  3.000
 A4E  C25  C23  C22  121.93  3.000
 A4E  H63  C25  C26  120.95  3.000
 A4E  H63  C25  C23  120.63  3.000
 A4E  C26  C25  C23  118.42  3.000
 A4E  H64  C26  C20  119.93  3.000
 A4E  H64  C26  C25  118.61  3.000
 A4E  C20  C26  C25  121.46  3.000
 A4E  H65  C27  C18  118.01  3.000
 A4E  H65  C27  C28  122.98  3.000
 A4E  C18  C27  C28  119.01  3.000
 A4E  N8   C28  C27  133.20  3.000
 A4E  C27  C28  C13  117.41  3.000
 A4E  N8   C28  C13  109.39  3.000
 A4E  H73  C35  H74  107.71  3.000
 A4E  H73  C35  O34  107.25  3.000
 A4E  H74  C35  O34  110.40  3.000
 A4E  H73  C35  C36  109.45  3.000
 A4E  H74  C35  C36  108.31  3.000
 A4E  O34  C35  C36  113.55  3.000
 A4E  H75  C36  N31  110.07  3.000
 A4E  H75  C36  C37  108.37  3.000
 A4E  N31  C36  C37  113.98  3.000
 A4E  H75  C36  C35  108.17  3.000
 A4E  C37  C36  C35  107.38  3.000
 A4E  N31  C36  C35  108.69  3.000
 A4E  H76  C37  H78  106.69  3.000
 A4E  H76  C37  H77  107.58  3.000
 A4E  H78  C37  H77  108.27  3.000
 A4E  H76  C37  C36  109.25  3.000
 A4E  H78  C37  C36  113.49  3.000
 A4E  H77  C37  C36  111.30  3.000
 A4E  H79  C38  H80  109.27  3.000
 A4E  H79  C38  N39  107.09  3.000
 A4E  H80  C38  N39  107.01  3.000
 A4E  H79  C38  C29  111.38  3.000
 A4E  H80  C38  C29  111.33  3.000
 A4E  N39  C38  C29  110.57  3.000
 A4E  C9   N8   C28  109.67  3.000
 A4E  C28  N8   C6   131.14  3.000
 A4E  C9   N8   C6   119.09  3.000
 A4E  H48  C9   H49  107.50  3.000
 A4E  H48  C9   N8   110.57  3.000
 A4E  H49  C9   N8   109.08  3.000
 A4E  H48  C9   C10  112.25  3.000
 A4E  H49  C9   C10  111.42  3.000
 A4E  N8   C9   C10  106.02  3.000
 A4E  C15  N14  C13  119.09  3.000
 A4E  C27  C18  C19  117.54  3.000
 A4E  C19  C18  C15  123.63  3.000
 A4E  C27  C18  C15  118.81  3.000
 A4E  C26  C20  C21  118.29  3.000
 A4E  C21  C20  C19  121.21  3.000
 A4E  C26  C20  C19  120.50  3.000
 A4E  H66  C29  C30  109.58  3.000
 A4E  H66  C29  C38  107.25  3.000
 A4E  C30  C29  C38  106.93  3.000
 A4E  H66  C29  N4   111.29  3.000
 A4E  C30  C29  N4   113.63  3.000
 A4E  C38  C29  N4   107.85  3.000
 A4E  H68  C30  H67  106.09  3.000
 A4E  H68  C30  N31  110.95  3.000
 A4E  H67  C30  N31  109.88  3.000
 A4E  H68  C30  C29  108.25  3.000
 A4E  H67  C30  C29  107.34  3.000
 A4E  N31  C30  C29  113.97  3.000
 A4E  C32  N31  C30  110.78  3.000
 A4E  C32  N31  C36  109.39  3.000
 A4E  C30  N31  C36  113.37  3.000
 A4E  H69  C32  H70  107.02  3.000
 A4E  H69  C32  C33  107.78  3.000
 A4E  H70  C32  C33  109.80  3.000
 A4E  H69  C32  N31  110.13  3.000
 A4E  H70  C32  N31  111.09  3.000
 A4E  C33  C32  N31  110.90  3.000
 A4E  H72  C33  H71  107.93  3.000
 A4E  H72  C33  O34  110.55  3.000
 A4E  H71  C33  O34  107.70  3.000
 A4E  H72  C33  C32  109.00  3.000
 A4E  H71  C33  C32  110.14  3.000
 A4E  O34  C33  C32  111.45  3.000
 A4E  C33  O34  C35  110.52  3.000
 A4E  H81  N39  H82  105.36  3.000
 A4E  H81  N39  C38  109.22  3.000
 A4E  H82  N39  C38  109.29  3.000
 A4E  H81  N39  C2   109.42  3.000
 A4E  H82  N39  C2   110.02  3.000
 A4E  C38  N39  C2   113.23  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
 A4E  CONST_01  C18  C27  C28  C13     0.00   0.0  0
 A4E  CONST_02  C18  C15  N14  C13     0.00   0.0  0
 A4E  CONST_03  C28  C27  C18  C15     0.00   0.0  0
 A4E  CONST_04  C28  C13  N14  C15     0.00   0.0  0
 A4E  CONST_05  C25  C26  C20  C21     0.00   0.0  0
 A4E  CONST_06  C25  C23  C22  C21     0.00   0.0  0
 A4E  CONST_07  C26  C25  C23  C22     0.00   0.0  0
 A4E  CONST_08  C26  C20  C21  C22     0.00   0.0  0
 A4E  CONST_09  C20  C26  C25  C23     0.00   0.0  0
 A4E  CONST_10  C20  C21  C22  C23     0.00   0.0  0
 A4E  CONST_11  N14  C13  C28  C27     0.00   0.0  0
 A4E  CONST_12  N14  C15  C18  C27     0.00   0.0  0
 A4E  CONST_13  C16  C15  N14  C13   180.00   0.0  0
 A4E  CONST_14  C27  C18  C15  C16   180.00   0.0  0
 A4E  CONST_15  C28  C27  C18  C19   180.00   0.0  0
 A4E  CONST_16  N14  C15  C18  C19   180.00   0.0  0
 A4E  CONST_17  C25  C26  C20  C19   180.00   0.0  0
 A4E  CONST_18  C22  C21  C20  C19   180.00   0.0  0
 A4E  CONST_19  F24  C23  C22  C21   180.00   0.0  0
 A4E  CONST_20  F24  C23  C25  C26   180.00   0.0  0
 A4E  CONST_21  H65  C27  C28  C13   180.00   0.0  0
 A4E  CONST_22  H64  C26  C20  C21   180.00   0.0  0
 A4E  CONST_23  H63  C25  C23  C22   180.00   0.0  0
 A4E  CONST_24  H61  C21  C22  C23   180.00   0.0  0
 A4E  CONST_25  H62  C22  C23  C25   180.00   0.0  0
 A4E  CONST_26  C9   N8   C6   C5    180.00   0.0  0
 A4E  CONST_27  C28  N8   C6   C5      0.00   0.0  0
 A4E  CONST_28  O7   C6   N8   C28   180.00   0.0  0
 A4E  CONST_29  C9   N8   C6   O7      0.00   0.0  0
 A4E  Var_01    C29  C38  N39  C2    -55.35  30.0  1
 A4E  Var_02    C29  N4   C3   C2     63.17  30.0  1
 A4E  Var_03    C28  N8   C9   C10    13.84  30.0  1
 A4E  Var_04    C9   N8   C28  C13    -8.47  30.0  1
 A4E  Var_05    N8   C9   C10  C13   -13.12  30.0  1
 A4E  Var_06    C9   C10  C13  C28     8.75  30.0  1
 A4E  Var_07    C32  C33  O34  C35   -56.17  30.0  1
 A4E  Var_08    C33  C32  N31  C36   -57.53  30.0  1
 A4E  Var_09    O34  C33  C32  N31    57.87  30.0  1
 A4E  Var_10    C20  C19  C18  C15    91.48  30.0  2
 A4E  Var_11    C18  C19  C20  C21   -97.19  30.0  2
 A4E  Var_12    C29  C30  N31  C36   163.99  30.0  1
 A4E  Var_13    H74  C35  O34  C33   -65.16  30.0  1
 A4E  Var_14    C6   C5   N4   C3    -71.32  30.0  3
 A4E  Var_15    N8   C6   C5   N4   -174.39  30.0  3
 A4E  Var_16    C18  C15  C16  O17   -95.58  30.0  1
 A4E  Var_17    H50  C11  C10  C13    57.63  30.0  3
 A4E  Var_18    H53  C12  C10  C13    64.41  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
 A4E  chir_01  C2   N39  C1   C3   positiv
 A4E  chir_02  C36  N31  C37  C35  positiv
 A4E  chir_03  C29  N4   C38  C30  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
 A4E  plan-1  C19  0.020
 A4E  plan-1  C21  0.020
 A4E  plan-1  C22  0.020
 A4E  plan-1  C23  0.020
 A4E  plan-1  C25  0.020
 A4E  plan-1  C26  0.020
 A4E  plan-1  C20  0.020
 A4E  plan-1  H61  0.020
 A4E  plan-1  H62  0.020
 A4E  plan-1  H63  0.020
 A4E  plan-1  H64  0.020
 A4E  plan-1  F24  0.020
 A4E  plan-2  C10  0.020
 A4E  plan-2  C13  0.020
 A4E  plan-2  C15  0.020
 A4E  plan-2  C16  0.020
 A4E  plan-2  C19  0.020
 A4E  plan-2  C27  0.020
 A4E  plan-2  C28  0.020
 A4E  plan-2  N8   0.020
 A4E  plan-2  N14  0.020
 A4E  plan-2  C18  0.020
 A4E  plan-2  H65  0.020
 A4E  plan-3  C5   0.020
 A4E  plan-3  C6   0.020
 A4E  plan-3  C28  0.020
 A4E  plan-3  O7   0.020
 A4E  plan-3  N8   0.020
 A4E  plan-3  C9   0.020

