# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun  7 11:09:35 2020
#   Inital geometry file: a 275 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(NC(=O)CCN4CCN(CC4)CCC(=O)Nc5ccc(C[C@@H](N[S](=O)(=O)NC6CCCCC6)C(=O)N2)cc5)cc3)cc1
#
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
 5N7  5N7  'None                     '  ligand  115  59  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5N7
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
 5N7  C10  C  CH2   0  -0.557  -1.0531  -2.9129   2.5315
 5N7  C11  C  C     0   0.134   0.4422  -3.0014   2.6514
 5N7  C12  C  C1    0  -0.325   1.1251  -2.2717   3.6173
 5N7  C13  C  C1    0  -0.283   2.5066  -2.3240   3.7342
 5N7  C14  C  C     0   0.363   3.2439  -3.1209   2.8624
 5N7  C15  C  C1    0  -0.310   2.5685  -3.8587   1.8898
 5N7  N1   N  NH2   0  -0.806  -7.1996   1.0325  -4.0783
 5N7  C2   C  CH2   0  -0.333  -5.1383  -2.9175   0.6748
 5N7  N2   N  N     0  -0.641  -8.4857   1.8880  -2.3831
 5N7  C3   C  CR6   0   0.082  -5.7501  -1.8687  -0.2246
 5N7  N3   N  NH1   0  -0.737   4.6346  -3.2631   2.9505
 5N7  O3   O  OS    0  -0.666  -3.1166   3.6508   2.9757
 5N7  C4   C  CR16  0  -0.286  -7.0827  -1.5076  -0.0439
 5N7  N4   N  NT    0  -0.404   7.1772  -2.1585   0.9091
 5N7  O4   O  OS    0  -0.662  -0.7450   4.1585   2.2941
 5N7  C5   C  CR16  0  -0.286  -7.6856  -0.5750  -0.8716
 5N7  N5   N  NT    0  -0.404   6.5205  -2.4690  -1.7255
 5N7  C6   C  CR6   0  -0.002  -6.9710   0.0172  -1.9112
 5N7  N6   N  NH1   0  -0.734   4.3200  -0.0405  -2.7815
 5N7  C7   C  C     0   0.350  -7.6225   1.0336  -2.7826
 5N7  N7   N  NC1   0  -0.772  -1.9962   2.1243   1.4026
 5N7  C8   C  CR16  0  -0.264  -5.6398  -0.3480  -2.0942
 5N7  N8   N  NC1   0  -0.749  -2.6048   4.6280   0.7453
 5N7  C9   C  CR16  0  -0.260  -5.0353  -1.2726  -1.2563
 5N7  N9   N  NH1   0  -0.630  -0.9003  -0.7625   1.3851
 5N7  C16  C  C1    0  -0.294   1.1899  -3.8013   1.7910
 5N7  C17  C  C     0   0.552   5.5313  -2.3205   3.3385
 5N7  C18  C  CH2   0  -0.602   6.9784  -2.7547   3.2941
 5N7  C19  C  CH2   0  -0.278   7.7320  -1.9665   2.2287
 5N7  C20  C  CH2   0  -0.241   7.5654  -1.0929  -0.0074
 5N7  C21  C  CH2   0  -0.336   7.6251  -1.5791  -1.4502
 5N7  C22  C  CH2   0  -0.281   6.3525  -2.7779  -3.1271
 5N7  C23  C  CH2   0  -0.598   5.7856  -1.6022  -3.9153
 5N7  C24  C  C     0   0.545   4.4094  -1.2420  -3.4057
 5N7  C25  C  CR6   0   0.347   3.1629   0.5073  -2.2075
 5N7  C26  C  CR16  0  -0.279   1.9169   0.4133  -2.8230
 5N7  C27  C  CR16  0  -0.292   0.8100   1.0057  -2.2369
 5N7  C28  C  CR6   0   0.124   0.9069   1.7131  -1.0433
 5N7  C29  C  CR16  0  -0.302   2.1602   1.8124  -0.4453
 5N7  C30  C  CR16  0  -0.295   3.2734   1.2129  -1.0121
 5N7  C31  C  CH2   0  -0.557  -0.3038   2.3514  -0.4205
 5N7  C32  C  CH1   0  -0.170  -0.7723   1.5807   0.8125
 5N7  C33  C  CH1   0  -0.081  -3.9100   4.4025   0.1140
 5N7  C34  C  CH2   0  -0.421  -4.5006   5.7542  -0.2817
 5N7  C35  C  CH2   0  -0.441  -5.8748   5.5861  -0.9231
 5N7  C36  C  CH2   0  -0.428  -5.8205   4.6429  -2.1193
 5N7  C37  C  CH2   0  -0.430  -5.2189   3.3000  -1.7276
 5N7  C38  C  CH2   0  -0.438  -3.8455   3.4576  -1.0839
 5N7  C39  C  C     0   0.578  -1.1675   0.1511   0.4393
 5N7  C40  C  CH2   0  -0.240   6.5854  -3.6723  -0.9034
 5N7  C41  C  CH2   0  -0.335   7.4367  -3.4620   0.3420
 5N7  C    C  CH1   0  -0.178  -1.5000  -2.0679   1.3304
 5N7  S    S  S     0   1.526  -2.0765   3.6787   1.9639
 5N7  H1   H  HCH2  0   0.281  -1.4835  -3.9096   2.4197
 5N7  H2   H  HCH2  0   0.274  -1.4730  -2.4870   3.4462
 5N7  H3   H  H     0   0.255   0.5685  -1.6568   4.3162
 5N7  H4   H  H     0   0.267   2.9909  -1.7615   4.5168
 5N7  H5   H  H     0   0.262   3.1298  -4.4838   1.2049
 5N7  H6   H  HNH2  0   0.381  -7.7003   1.6368  -4.7102
 5N7  H7   H  HNH2  0   0.389  -6.9019   0.1617  -4.4852
 5N7  H8   H  HCH2  0   0.261  -5.5436  -2.8155   1.6833
 5N7  H9   H  HCH2  0   0.282  -5.4298  -3.9083   0.3238
 5N7  H10  H  H     0   0.328  -8.6026   1.8328  -1.3781
 5N7  H11  H  HNH1  0   0.406   5.0096  -4.1092   2.5509
 5N7  H12  H  HCR6  0   0.253  -7.6606  -1.9601   0.7537
 5N7  H14  H  HCR6  0   0.258  -8.7258  -0.3193  -0.7115
 5N7  H16  H  HNH1  0   0.406   5.1852   0.4343  -2.5762
 5N7  H17  H  HNC1  0   0.415  -2.4813   1.4863   2.0251
 5N7  H18  H  HCR6  0   0.255  -5.0538   0.1076  -2.8821
 5N7  H19  H  HNC1  0   0.409  -1.8668   4.9270   0.1182
 5N7  H20  H  HCR6  0   0.248  -3.9911  -1.5112  -1.4042
 5N7  H21  H  HNH1  0   0.408  -0.4577  -0.4677   2.2420
 5N7  H22  H  H     0   0.252   0.6912  -4.3891   1.0286
 5N7  H23  H  HCH2  0   0.278   7.4227  -2.5396   4.2684
 5N7  H24  H  HCH2  0   0.256   7.0813  -3.8298   3.1385
 5N7  H25  H  HCH2  0   0.211   8.8027  -2.2257   2.2790
 5N7  H26  H  HCH2  0   0.243   7.6623  -0.9049   2.4768
 5N7  H27  H  HCH2  0   0.217   6.8430  -0.2751   0.0771
 5N7  H28  H  HCH2  0   0.197   8.5533  -0.6788   0.2434
 5N7  H29  H  HCH2  0   0.200   8.6019  -2.0470  -1.6606
 5N7  H30  H  HCH2  0   0.244   7.5741  -0.7047  -2.1016
 5N7  H31  H  HCH2  0   0.211   7.2917  -3.1099  -3.6002
 5N7  H32  H  HCH2  0   0.243   5.6536  -3.6132  -3.2118
 5N7  H33  H  HCH2  0   0.256   6.4642  -0.7480  -3.8993
 5N7  H34  H  HCH2  0   0.276   5.6877  -1.8979  -4.9622
 5N7  H35  H  HCR6  0   0.262   1.8029  -0.1021  -3.7648
 5N7  H36  H  HCR6  0   0.248  -0.1496   0.9230  -2.7308
 5N7  H37  H  HCR6  0   0.250   2.2768   2.3698   0.4770
 5N7  H38  H  HCR6  0   0.258   4.2372   1.2986  -0.5243
 5N7  H39  H  HCH2  0   0.261  -0.0526   3.3733  -0.1314
 5N7  H40  H  HCH2  0   0.273  -1.1157   2.4077  -1.1454
 5N7  H41  H  HCH1  0   0.272   0.0417   1.5602   1.5479
 5N7  H42  H  HCH1  0   0.247  -4.5630   3.9633   0.8739
 5N7  H43  H  HCH2  0   0.240  -4.5626   6.3951   0.6006
 5N7  H44  H  HCH2  0   0.217  -3.8237   6.2498  -0.9873
 5N7  H45  H  HCH2  0   0.213  -6.5712   5.1859  -0.1780
 5N7  H46  H  HCH2  0   0.232  -6.2650   6.5623  -1.2195
 5N7  H47  H  HCH2  0   0.230  -6.8211   4.4915  -2.5311
 5N7  H48  H  HCH2  0   0.207  -5.2146   5.0957  -2.9117
 5N7  H49  H  HCH2  0   0.211  -5.8934   2.7923  -1.0298
 5N7  H50  H  HCH2  0   0.230  -5.1477   2.6509  -2.6026
 5N7  H51  H  HCH2  0   0.209  -3.1415   3.8640  -1.8202
 5N7  H52  H  HCH2  0   0.255  -3.4632   2.4840  -0.7739
 5N7  H53  H  HCH2  0   0.217   5.5693  -3.9557  -0.6122
 5N7  H54  H  HCH2  0   0.197   7.0120  -4.5220  -1.4561
 5N7  H55  H  HCH2  0   0.201   8.5048  -3.6104   0.1094
 5N7  H56  H  HCH2  0   0.243   7.1813  -4.2432   1.0601
 5N7  H57  H  HCH1  0   0.285  -1.1926  -2.5715   0.4090
 5N7  H58  H  HNH1  0   0.410  -3.1892  -3.5843   0.2007
 5N7  C1   C  C     0   0.565  -3.0254  -1.9239   1.3615
 5N7  O1   O  O     0  -0.479   5.2136  -1.2033   3.7060
 5N7  O2   O  O     0  -0.482   3.4576  -1.9876  -3.5590
 5N7  O5   O  O     0  -0.451  -1.7447  -0.1143  -0.5982
 5N7  N    N  NH1   0  -0.638  -3.6984  -2.8901   0.7226
 5N7  O    O  O     0  -0.477  -3.5691  -1.0203   1.9740

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
 5N7  C37  C38  single    1.525  0.020  1.525
 5N7  C37  C36  single    1.523  0.020  1.523
 5N7  C38  C33  single    1.527  0.020  1.527
 5N7  O3   S    double    1.451  0.020  1.451
 5N7  C36  C35  single    1.524  0.020  1.524
 5N7  C33  N8   single    1.467  0.020  1.467
 5N7  C33  C34  single    1.527  0.020  1.527
 5N7  N2   C7   double    1.279  0.020  1.279
 5N7  S    N8   single    1.633  0.020  1.633
 5N7  S    O4   double    1.453  0.020  1.453
 5N7  S    N7   single    1.655  0.020  1.655
 5N7  C35  C34  single    1.526  0.020  1.526
 5N7  C7   N1   single    1.363  0.020  1.363
 5N7  C7   C6   single    1.489  0.020  1.489
 5N7  N7   C32  single    1.463  0.020  1.463
 5N7  C8   C6   aromatic  1.392  0.020  1.392
 5N7  C8   C9   aromatic  1.386  0.020  1.386
 5N7  C6   C5   aromatic  1.394  0.020  1.394
 5N7  C9   C3   aromatic  1.390  0.020  1.390
 5N7  C32  C31  single    1.528  0.020  1.528
 5N7  C32  C39  single    1.529  0.020  1.529
 5N7  C5   C4   aromatic  1.385  0.020  1.385
 5N7  C31  C28  single    1.504  0.020  1.504
 5N7  O5   C39  double    1.217  0.020  1.217
 5N7  C39  N9   single    1.342  0.020  1.342
 5N7  C3   C4   aromatic  1.392  0.020  1.392
 5N7  C3   C2   single    1.511  0.020  1.511
 5N7  C27  C28  aromatic  1.391  0.020  1.391
 5N7  C27  C26  aromatic  1.385  0.020  1.385
 5N7  C28  C29  aromatic  1.392  0.020  1.392
 5N7  O    C1   double    1.220  0.020  1.220
 5N7  C2   N    single    1.441  0.020  1.441
 5N7  N9   C    single    1.438  0.020  1.438
 5N7  C1   N    single    1.340  0.020  1.340
 5N7  C1   C    single    1.533  0.020  1.533
 5N7  C26  C25  aromatic  1.393  0.020  1.393
 5N7  C29  C30  aromatic  1.386  0.020  1.386
 5N7  C    C10  single    1.535  0.020  1.535
 5N7  C25  C30  aromatic  1.393  0.020  1.393
 5N7  C25  N6   single    1.403  0.020  1.403
 5N7  O2   C24  double    1.219  0.020  1.219
 5N7  C11  C10  single    1.503  0.020  1.503
 5N7  C11  C12  aromatic  1.390  0.020  1.390
 5N7  C11  C16  aromatic  1.393  0.020  1.393
 5N7  C12  C13  aromatic  1.387  0.020  1.387
 5N7  C16  C15  aromatic  1.383  0.020  1.383
 5N7  C15  C14  aromatic  1.395  0.020  1.395
 5N7  C13  C14  aromatic  1.392  0.020  1.392
 5N7  C14  N3   single    1.401  0.020  1.401
 5N7  N3   C17  single    1.358  0.020  1.358
 5N7  C24  N6   single    1.357  0.020  1.357
 5N7  C24  C23  single    1.511  0.020  1.511
 5N7  C17  C18  single    1.512  0.020  1.512
 5N7  C17  O1   double    1.218  0.020  1.218
 5N7  C18  C19  single    1.525  0.020  1.525
 5N7  C41  C40  single    1.523  0.020  1.523
 5N7  C41  N4   single    1.445  0.020  1.445
 5N7  C23  C22  single    1.525  0.020  1.525
 5N7  C40  N5   single    1.459  0.020  1.459
 5N7  C22  N5   single    1.445  0.020  1.445
 5N7  C21  N5   single    1.445  0.020  1.445
 5N7  C21  C20  single    1.524  0.020  1.524
 5N7  C19  N4   single    1.444  0.020  1.444
 5N7  N4   C20  single    1.458  0.020  1.458
 5N7  C10  H1   single    0.970  0.020  1.090
 5N7  C10  H2   single    0.970  0.020  1.090
 5N7  C12  H3   single    0.930  0.020  1.080
 5N7  C13  H4   single    0.930  0.020  1.080
 5N7  C15  H5   single    0.930  0.020  1.080
 5N7  N1   H6   single    0.890  0.020  1.040
 5N7  N1   H7   single    0.890  0.020  1.040
 5N7  C2   H8   single    0.970  0.020  1.090
 5N7  C2   H9   single    0.970  0.020  1.090
 5N7  N2   H10  single    0.890  0.020  1.040
 5N7  N3   H11  single    0.860  0.020  1.020
 5N7  C4   H12  single    0.930  0.020  1.080
 5N7  C5   H14  single    0.930  0.020  1.080
 5N7  N6   H16  single    0.860  0.020  1.020
 5N7  N7   H17  single    0.890  0.020  1.040
 5N7  C8   H18  single    0.930  0.020  1.080
 5N7  N8   H19  single    0.890  0.020  1.040
 5N7  C9   H20  single    0.930  0.020  1.080
 5N7  N9   H21  single    0.860  0.020  1.020
 5N7  C16  H22  single    0.930  0.020  1.080
 5N7  C18  H23  single    0.970  0.020  1.090
 5N7  C18  H24  single    0.970  0.020  1.090
 5N7  C19  H25  single    0.970  0.020  1.090
 5N7  C19  H26  single    0.970  0.020  1.090
 5N7  C20  H27  single    0.970  0.020  1.090
 5N7  C20  H28  single    0.970  0.020  1.090
 5N7  C21  H29  single    0.970  0.020  1.090
 5N7  C21  H30  single    0.970  0.020  1.090
 5N7  C22  H31  single    0.970  0.020  1.090
 5N7  C22  H32  single    0.970  0.020  1.090
 5N7  C23  H33  single    0.970  0.020  1.090
 5N7  C23  H34  single    0.970  0.020  1.090
 5N7  C26  H35  single    0.930  0.020  1.080
 5N7  C27  H36  single    0.930  0.020  1.080
 5N7  C29  H37  single    0.930  0.020  1.080
 5N7  C30  H38  single    0.930  0.020  1.080
 5N7  C31  H39  single    0.970  0.020  1.090
 5N7  C31  H40  single    0.970  0.020  1.090
 5N7  C32  H41  single    0.970  0.020  1.090
 5N7  C33  H42  single    0.970  0.020  1.090
 5N7  C34  H43  single    0.970  0.020  1.090
 5N7  C34  H44  single    0.970  0.020  1.090
 5N7  C35  H45  single    0.970  0.020  1.090
 5N7  C35  H46  single    0.970  0.020  1.090
 5N7  C36  H47  single    0.970  0.020  1.090
 5N7  C36  H48  single    0.970  0.020  1.090
 5N7  C37  H49  single    0.970  0.020  1.090
 5N7  C37  H50  single    0.970  0.020  1.090
 5N7  C38  H51  single    0.970  0.020  1.090
 5N7  C38  H52  single    0.970  0.020  1.090
 5N7  C40  H53  single    0.970  0.020  1.090
 5N7  C40  H54  single    0.970  0.020  1.090
 5N7  C41  H55  single    0.970  0.020  1.090
 5N7  C41  H56  single    0.970  0.020  1.090
 5N7  C    H57  single    0.970  0.020  1.090
 5N7  N    H58  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
 5N7  H2   C10  H1   106.86  3.000
 5N7  H2   C10  C    109.18  3.000
 5N7  H1   C10  C    107.92  3.000
 5N7  H2   C10  C11  109.79  3.000
 5N7  H1   C10  C11  110.29  3.000
 5N7  C    C10  C11  112.62  3.000
 5N7  C16  C11  C12  117.85  3.000
 5N7  C16  C11  C10  121.25  3.000
 5N7  C12  C11  C10  120.89  3.000
 5N7  H3   C12  C13  118.56  3.000
 5N7  H3   C12  C11  119.56  3.000
 5N7  C13  C12  C11  121.86  3.000
 5N7  H4   C13  C14  121.00  3.000
 5N7  H4   C13  C12  119.24  3.000
 5N7  C14  C13  C12  119.75  3.000
 5N7  N3   C14  C15  118.09  3.000
 5N7  N3   C14  C13  122.99  3.000
 5N7  C15  C14  C13  118.87  3.000
 5N7  H5   C15  C16  119.66  3.000
 5N7  H5   C15  C14  119.66  3.000
 5N7  C16  C15  C14  120.69  3.000
 5N7  H7   N1   H6   114.36  3.000
 5N7  H7   N1   C7   118.48  3.000
 5N7  H6   N1   C7   116.21  3.000
 5N7  H9   C2   H8   106.44  3.000
 5N7  H9   C2   N    107.16  3.000
 5N7  H8   C2   N    109.79  3.000
 5N7  H9   C2   C3   109.31  3.000
 5N7  H8   C2   C3   109.56  3.000
 5N7  N    C2   C3   114.27  3.000
 5N7  H10  N2   C7   110.57  3.000
 5N7  C9   C3   C4   118.51  3.000
 5N7  C4   C3   C2   119.36  3.000
 5N7  C9   C3   C2   122.11  3.000
 5N7  H11  N3   C17  116.76  3.000
 5N7  H11  N3   C14  115.44  3.000
 5N7  C17  N3   C14  127.10  3.000
 5N7  H12  C4   C5   119.26  3.000
 5N7  H12  C4   C3   119.83  3.000
 5N7  C5   C4   C3   120.91  3.000
 5N7  C41  N4   C20  111.39  3.000
 5N7  C20  N4   C19  112.01  3.000
 5N7  C41  N4   C19  114.18  3.000
 5N7  H14  C5   C6   120.16  3.000
 5N7  H14  C5   C4   119.26  3.000
 5N7  C6   C5   C4   120.58  3.000
 5N7  C40  N5   C22  112.05  3.000
 5N7  C22  N5   C21  113.91  3.000
 5N7  C40  N5   C21  111.51  3.000
 5N7  C8   C6   C7   121.36  3.000
 5N7  C8   C6   C5   118.48  3.000
 5N7  C7   C6   C5   120.15  3.000
 5N7  H16  N6   C25  116.15  3.000
 5N7  H16  N6   C24  117.00  3.000
 5N7  C25  N6   C24  126.04  3.000
 5N7  C6   C7   N2   124.66  3.000
 5N7  C6   C7   N1   114.84  3.000
 5N7  N2   C7   N1   120.46  3.000
 5N7  H17  N7   S    111.06  3.000
 5N7  H17  N7   C32  114.43  3.000
 5N7  S    N7   C32  121.75  3.000
 5N7  H18  C8   C9   118.99  3.000
 5N7  H18  C8   C6   120.18  3.000
 5N7  C9   C8   C6   120.81  3.000
 5N7  H19  N8   S    113.43  3.000
 5N7  H19  N8   C33  115.26  3.000
 5N7  S    N8   C33  121.31  3.000
 5N7  H20  C9   C8   119.05  3.000
 5N7  H20  C9   C3   120.24  3.000
 5N7  C8   C9   C3   120.70  3.000
 5N7  H21  N9   C    118.74  3.000
 5N7  H21  N9   C39  119.16  3.000
 5N7  C    N9   C39  120.55  3.000
 5N7  H22  C16  C15  119.09  3.000
 5N7  H22  C16  C11  119.93  3.000
 5N7  C15  C16  C11  120.98  3.000
 5N7  C18  C17  N3   115.12  3.000
 5N7  C18  C17  O1   121.46  3.000
 5N7  N3   C17  O1   123.42  3.000
 5N7  H24  C18  H23  106.44  3.000
 5N7  H24  C18  C19  111.30  3.000
 5N7  H23  C18  C19  108.69  3.000
 5N7  H24  C18  C17  112.18  3.000
 5N7  H23  C18  C17  107.86  3.000
 5N7  C19  C18  C17  110.19  3.000
 5N7  H26  C19  H25  106.25  3.000
 5N7  H26  C19  C18  108.19  3.000
 5N7  H25  C19  C18  109.05  3.000
 5N7  H26  C19  N4   108.20  3.000
 5N7  H25  C19  N4   112.55  3.000
 5N7  C18  C19  N4   112.33  3.000
 5N7  H28  C20  H27  107.09  3.000
 5N7  H28  C20  C21  107.51  3.000
 5N7  H27  C20  C21  109.72  3.000
 5N7  H28  C20  N4   111.76  3.000
 5N7  H27  C20  N4   108.77  3.000
 5N7  C21  C20  N4   111.86  3.000
 5N7  H30  C21  H29  105.50  3.000
 5N7  H30  C21  C20  107.91  3.000
 5N7  H29  C21  C20  110.52  3.000
 5N7  H30  C21  N5   110.12  3.000
 5N7  H29  C21  N5   112.29  3.000
 5N7  C20  C21  N5   110.30  3.000
 5N7  H32  C22  H31  106.34  3.000
 5N7  H32  C22  C23  108.16  3.000
 5N7  H31  C22  C23  109.08  3.000
 5N7  H32  C22  N5   108.25  3.000
 5N7  H31  C22  N5   112.43  3.000
 5N7  C23  C22  N5   112.32  3.000
 5N7  H34  C23  H33  106.36  3.000
 5N7  H34  C23  C24  107.83  3.000
 5N7  H33  C23  C24  112.02  3.000
 5N7  H34  C23  C22  108.67  3.000
 5N7  H33  C23  C22  111.40  3.000
 5N7  C24  C23  C22  110.37  3.000
 5N7  C23  C24  N6   115.23  3.000
 5N7  C23  C24  O2   121.54  3.000
 5N7  N6   C24  O2   123.23  3.000
 5N7  C30  C25  C26  118.98  3.000
 5N7  C30  C25  N6   118.92  3.000
 5N7  C26  C25  N6   122.05  3.000
 5N7  H35  C26  C27  119.26  3.000
 5N7  H35  C26  C25  120.80  3.000
 5N7  C27  C26  C25  119.93  3.000
 5N7  H36  C27  C28  119.48  3.000
 5N7  H36  C27  C26  118.86  3.000
 5N7  C28  C27  C26  121.66  3.000
 5N7  C31  C28  C29  121.11  3.000
 5N7  C29  C28  C27  117.88  3.000
 5N7  C31  C28  C27  121.01  3.000
 5N7  H37  C29  C30  118.96  3.000
 5N7  H37  C29  C28  119.93  3.000
 5N7  C30  C29  C28  121.11  3.000
 5N7  H38  C30  C29  119.75  3.000
 5N7  H38  C30  C25  119.81  3.000
 5N7  C29  C30  C25  120.44  3.000
 5N7  H40  C31  H39  107.41  3.000
 5N7  H40  C31  C32  109.54  3.000
 5N7  H39  C31  C32  109.22  3.000
 5N7  H40  C31  C28  110.26  3.000
 5N7  H39  C31  C28  108.77  3.000
 5N7  C32  C31  C28  111.54  3.000
 5N7  H41  C32  C39  109.74  3.000
 5N7  H41  C32  C31  108.84  3.000
 5N7  C39  C32  C31  110.72  3.000
 5N7  H41  C32  N7   110.93  3.000
 5N7  C39  C32  N7   103.26  3.000
 5N7  C31  C32  N7   113.24  3.000
 5N7  H42  C33  C38  108.76  3.000
 5N7  H42  C33  C34  107.73  3.000
 5N7  C38  C33  C34  111.15  3.000
 5N7  H42  C33  N8   107.08  3.000
 5N7  C34  C33  N8   108.63  3.000
 5N7  C38  C33  N8   113.27  3.000
 5N7  H44  C34  H43  106.84  3.000
 5N7  H44  C34  C35  109.59  3.000
 5N7  H43  C34  C35  110.68  3.000
 5N7  H44  C34  C33  109.15  3.000
 5N7  H43  C34  C33  109.39  3.000
 5N7  C35  C34  C33  111.08  3.000
 5N7  H46  C35  H45  106.50  3.000
 5N7  H46  C35  C36  110.66  3.000
 5N7  H45  C35  C36  109.29  3.000
 5N7  H46  C35  C34  109.71  3.000
 5N7  H45  C35  C34  109.08  3.000
 5N7  C36  C35  C34  111.47  3.000
 5N7  H48  C36  H47  106.93  3.000
 5N7  H48  C36  C37  109.39  3.000
 5N7  H47  C36  C37  109.67  3.000
 5N7  H48  C36  C35  109.37  3.000
 5N7  H47  C36  C35  110.42  3.000
 5N7  C37  C36  C35  110.97  3.000
 5N7  H50  C37  H49  105.98  3.000
 5N7  H50  C37  C38  109.93  3.000
 5N7  H49  C37  C38  109.48  3.000
 5N7  H50  C37  C36  110.12  3.000
 5N7  H49  C37  C36  109.23  3.000
 5N7  C38  C37  C36  111.92  3.000
 5N7  H52  C38  H51  107.25  3.000
 5N7  H52  C38  C37  110.08  3.000
 5N7  H51  C38  C37  109.45  3.000
 5N7  H52  C38  C33  110.13  3.000
 5N7  H51  C38  C33  108.93  3.000
 5N7  C37  C38  C33  110.91  3.000
 5N7  C32  C39  N9   114.39  3.000
 5N7  N9   C39  O5   123.17  3.000
 5N7  C32  C39  O5   122.31  3.000
 5N7  H54  C40  H53  107.09  3.000
 5N7  H54  C40  C41  107.50  3.000
 5N7  H53  C40  C41  109.70  3.000
 5N7  H54  C40  N5   111.80  3.000
 5N7  H53  C40  N5   108.80  3.000
 5N7  C41  C40  N5   111.82  3.000
 5N7  H56  C41  H55  105.61  3.000
 5N7  H56  C41  C40  107.96  3.000
 5N7  H55  C41  C40  110.50  3.000
 5N7  H56  C41  N4   110.20  3.000
 5N7  H55  C41  N4   112.21  3.000
 5N7  C40  C41  N4   110.19  3.000
 5N7  H57  C    N9   109.44  3.000
 5N7  H57  C    C1   109.88  3.000
 5N7  N9   C    C1   109.21  3.000
 5N7  H57  C    C10  108.89  3.000
 5N7  C1   C    C10  109.01  3.000
 5N7  N9   C    C10  110.40  3.000
 5N7  N8   S    N7   107.99  3.000
 5N7  N7   S    O4   110.05  3.000
 5N7  N8   S    O4   105.91  3.000
 5N7  N7   S    O3   104.67  3.000
 5N7  O4   S    O3   120.30  3.000
 5N7  N8   S    O3   107.43  3.000
 5N7  O    C1   N    123.36  3.000
 5N7  N    C1   C    115.00  3.000
 5N7  O    C1   C    121.57  3.000
 5N7  H58  N    C2   118.37  3.000
 5N7  H58  N    C1   119.37  3.000
 5N7  C2   N    C1   122.11  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
 5N7  CONST_01  C14  C13  C12  C11     0.00   0.0  0
 5N7  CONST_02  C14  C15  C16  C11     0.00   0.0  0
 5N7  CONST_03  C15  C16  C11  C12     0.00   0.0  0
 5N7  CONST_04  C15  C14  C13  C12     0.00   0.0  0
 5N7  CONST_05  C16  C11  C12  C13     0.00   0.0  0
 5N7  CONST_06  C16  C15  C14  C13     0.00   0.0  0
 5N7  CONST_07  C6   C8   C9   C3      0.00   0.0  0
 5N7  CONST_08  C6   C5   C4   C3      0.00   0.0  0
 5N7  CONST_09  C8   C6   C5   C4      0.00   0.0  0
 5N7  CONST_10  C8   C9   C3   C4      0.00   0.0  0
 5N7  CONST_11  C9   C8   C6   C5      0.00   0.0  0
 5N7  CONST_12  C9   C3   C4   C5      0.00   0.0  0
 5N7  CONST_13  C28  C27  C26  C25     0.00   0.0  0
 5N7  CONST_14  C28  C29  C30  C25     0.00   0.0  0
 5N7  CONST_15  C29  C28  C27  C26     0.00   0.0  0
 5N7  CONST_16  C29  C30  C25  C26     0.00   0.0  0
 5N7  CONST_17  C30  C29  C28  C27     0.00   0.0  0
 5N7  CONST_18  C30  C25  C26  C27     0.00   0.0  0
 5N7  CONST_19  C18  C17  N3   C14   180.00   0.0  0
 5N7  CONST_20  C25  N6   C24  C23   180.00   0.0  0
 5N7  CONST_26  C8   C9   C3   C2    180.00   0.0  0
 5N7  CONST_27  C5   C4   C3   C2    180.00   0.0  0
 5N7  CONST_28  C7   C6   C5   C4    180.00   0.0  0
 5N7  CONST_29  C9   C8   C6   C7    180.00   0.0  0
 5N7  CONST_30  O1   C17  N3   C14     0.00   0.0  0
 5N7  CONST_31  C25  N6   C24  O2      0.00   0.0  0
 5N7  CONST_32  C    N9   C39  O5      0.00   0.0  0
 5N7  CONST_33  H3   C12  C11  C10     0.00   0.0  0
 5N7  CONST_34  H22  C16  C11  C10     0.00   0.0  0
 5N7  CONST_35  H4   C13  C12  C11   180.00   0.0  0
 5N7  CONST_36  H5   C15  C16  C11   180.00   0.0  0
 5N7  CONST_37  H18  C8   C9   C3    180.00   0.0  0
 5N7  CONST_38  H14  C5   C4   C3    180.00   0.0  0
 5N7  CONST_39  H20  C9   C3   C4    180.00   0.0  0
 5N7  CONST_40  H12  C4   C5   C6    180.00   0.0  0
 5N7  CONST_41  H35  C26  C25  N6      0.00   0.0  0
 5N7  CONST_42  H38  C30  C25  N6      0.00   0.0  0
 5N7  CONST_43  H36  C27  C26  C25   180.00   0.0  0
 5N7  CONST_44  H37  C29  C30  C25   180.00   0.0  0
 5N7  CONST_45  H11  N3   C17  C18     0.00   0.0  0
 5N7  CONST_46  H16  N6   C24  C23     0.00   0.0  0
 5N7  CONST_47  H21  N9   C39  C32     0.00   0.0  0
 5N7  CONST_48  C    C1   N    C2    180.00   0.0  0
 5N7  CONST_49  H58  N    C1   C       0.00   0.0  0
 5N7  CONST_50  H10  N2   C7   C6      0.00   0.0  0
 5N7  CONST_51  H6   N1   C7   C6    180.00   0.0  0
 5N7  CONST_53  O    C1   N    C2      0.00   0.0  0
 5N7  Var_01    C    C10  C11  C12   104.65  30.0  1
 5N7  Var_02    C19  C18  C17  N3    113.53  30.0  1
 5N7  Var_03    N5   C40  C41  N4     40.84  30.0  1
 5N7  Var_04    C17  C18  C19  N4    -60.02  30.0  1
 5N7  Var_05    N5   C21  C20  N4     40.38  30.0  1
 5N7  Var_06    C24  C23  C22  N5    -62.21  30.0  1
 5N7  Var_07    C22  C23  C24  N6    112.25  30.0  1
 5N7  Var_08    C41  N4   C19  C18   -72.13  30.0  1
 5N7  Var_09    C40  C41  N4   C19   168.41  30.0  1
 5N7  Var_10    C21  C20  N4   C19   151.05  30.0  1
 5N7  Var_11    C40  N5   C21  C20   -63.02  30.0  1
 5N7  Var_12    C41  C40  N5   C21    21.35  30.0  1
 5N7  Var_13    C23  C22  N5   C21   -73.08  30.0  1
 5N7  Var_14    C32  C31  C28  C27   106.44  30.0  1
 5N7  Var_15    C36  C37  C38  C33    55.26  30.0  1
 5N7  Var_16    C36  C35  C34  C33   -55.67  30.0  1
 5N7  Var_17    C37  C36  C35  C34    55.05  30.0  1
 5N7  Var_18    C38  C37  C36  C35   -55.02  30.0  1
 5N7  Var_19    C8   C6   C7   N1     34.26  30.0  2
 5N7  Var_20    N    C2   C3   C4   -159.78  30.0  2
 5N7  Var_21    C3   C2   N    C1     72.53  30.0  2
 5N7  Var_22    C33  N8   S    O3    -52.51  30.0  3
 5N7  Var_23    C32  N7   S    O3   -154.12  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
 5N7  chir_01  C32  N7  C31  C39  positiv
 5N7  chir_02  C33  N8  C38  C34  positiv
 5N7  chir_03  C    N9  C1   C10  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
 5N7  plan-1  C10  0.020
 5N7  plan-1  C11  0.020
 5N7  plan-1  C12  0.020
 5N7  plan-1  C13  0.020
 5N7  plan-1  C14  0.020
 5N7  plan-1  C15  0.020
 5N7  plan-1  N3   0.020
 5N7  plan-1  C16  0.020
 5N7  plan-1  H3   0.020
 5N7  plan-1  H4   0.020
 5N7  plan-1  H5   0.020
 5N7  plan-1  H22  0.020
 5N7  plan-2  C14  0.020
 5N7  plan-2  N3   0.020
 5N7  plan-2  C17  0.020
 5N7  plan-2  C18  0.020
 5N7  plan-2  H11  0.020
 5N7  plan-2  O1   0.020
 5N7  plan-3  N1   0.020
 5N7  plan-3  N2   0.020
 5N7  plan-3  C6   0.020
 5N7  plan-3  C7   0.020
 5N7  plan-3  H6   0.020
 5N7  plan-3  H7   0.020
 5N7  plan-3  H10  0.020
 5N7  plan-4  N6   0.020
 5N7  plan-4  C25  0.020
 5N7  plan-4  C26  0.020
 5N7  plan-4  C27  0.020
 5N7  plan-4  C28  0.020
 5N7  plan-4  C29  0.020
 5N7  plan-4  C30  0.020
 5N7  plan-4  C31  0.020
 5N7  plan-4  H35  0.020
 5N7  plan-4  H36  0.020
 5N7  plan-4  H37  0.020
 5N7  plan-4  H38  0.020
 5N7  plan-5  C2   0.020
 5N7  plan-5  C3   0.020
 5N7  plan-5  C4   0.020
 5N7  plan-5  C5   0.020
 5N7  plan-5  C6   0.020
 5N7  plan-5  C7   0.020
 5N7  plan-5  C8   0.020
 5N7  plan-5  C9   0.020
 5N7  plan-5  H12  0.020
 5N7  plan-5  H14  0.020
 5N7  plan-5  H18  0.020
 5N7  plan-5  H20  0.020
 5N7  plan-6  N6   0.020
 5N7  plan-6  C23  0.020
 5N7  plan-6  C24  0.020
 5N7  plan-6  C25  0.020
 5N7  plan-6  H16  0.020
 5N7  plan-6  O2   0.020
 5N7  plan-7  N9   0.020
 5N7  plan-7  C32  0.020
 5N7  plan-7  C39  0.020
 5N7  plan-7  C    0.020
 5N7  plan-7  H21  0.020
 5N7  plan-7  O5   0.020
 5N7  plan-8  C2   0.020
 5N7  plan-8  C    0.020
 5N7  plan-8  H58  0.020
 5N7  plan-8  C1   0.020
 5N7  plan-8  N    0.020
 5N7  plan-8  O    0.020

