# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 22 02:50:19 2020
#   Inital geometry file: a 258 line input string
#   Ligand name: N-(6-{4-[(4'-chlorobiphenyl-2-yl)methyl]piperazin-1-yl}-1,1-dioxido-1,2-benzothiazol-3-yl)-4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrobenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC3=N[S](=O)(=O)c4cc(ccc34)N5CCN(CC5)Cc6ccccc6c7ccc(Cl)cc7
#
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
 1E9  1E9  N-(6-{4-[(4'-chlorobiphenyl-2-yl)methyl]piperazin-1-yl}-1,1-dioxido-1,2-benzothiazol-3-yl)-4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrobenzenesulfonamide  ligand  103  59  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1E9
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
 1E9  C1   C   CH2    0  -0.413   3.6369   1.9533  -0.5880
 1E9  C2   C   CH1    0  -0.136   4.9608   1.3766  -0.0777
 1E9  C3   C   CH2    0  -0.266   2.4229   1.4496   0.1846
 1E9  C4   C   CH2    0  -0.545   6.1380   2.0505  -0.7670
 1E9  S1   S   S2     0   0.001   7.6961   1.3318  -0.1488
 1E9  C5   C   CR6    0  -0.118   8.8565   2.5579  -0.6942
 1E9  N1   N   NT     0  -0.406   1.1807   2.0456  -0.2768
 1E9  C6   C   CH3    0  -0.535   0.7500   1.4891  -1.5429
 1E9  C7   C   CH3    0  -0.525   0.1419   1.9091   0.7220
 1E9  C8   C   CR16   0  -0.247   9.7365   2.2605  -1.7298
 1E9  C9   C   CR16   0  -0.245  10.6753   3.2014  -2.1345
 1E9  C10  C   CR16   0  -0.256  10.7310   4.4422  -1.5150
 1E9  C11  C   CR16   0  -0.245   9.8509   4.7407  -0.4814
 1E9  C12  C   CR16   0  -0.232   8.9226   3.7986  -0.0636
 1E9  N2   N   NH1    0  -0.666   5.0419  -0.0568  -0.3112
 1E9  C13  C   CR16   0  -0.193   3.9174  -1.7020   2.7428
 1E9  C14  C   CR6    0  -0.267   3.7483  -3.0210   2.2995
 1E9  C15  C   CR16   0  -0.232   4.0984  -3.3683   1.0182
 1E9  C16  C   CR6    0   0.193   4.5835  -2.4065   0.1411
 1E9  C17  C   CR6    0   0.433   4.6905  -1.0352   0.5261
 1E9  C18  C   CR16   0  -0.348   4.3880  -0.7521   1.8867
 1E9  O1   O   OS     0  -0.611   2.9226  -5.4713   2.7317
 1E9  O2   O   OS     0  -0.631   3.0719  -3.8984   4.6873
 1E9  C19  C   CR16   0  -0.257  -8.7744   5.1278   0.8268
 1E9  C20  C   CR16   0  -0.287  -8.7832   3.8147   0.3764
 1E9  C21  C   CR6    0   0.045  -7.7114   3.2889  -0.3419
 1E9  C22  C   CR6    0   0.087  -6.5955   4.1003  -0.5984
 1E9  C23  C   CR16   0  -0.307  -6.5979   5.4117  -0.1366
 1E9  C24  C   CR16   0  -0.251  -7.6772   5.9327   0.5649
 1E9  C25  C   CR6    0   0.094  -7.7835   1.8801  -0.7973
 1E9  C26  C   CR16   0  -0.292  -7.9268   0.8523   0.1305
 1E9  C27  C   CR16   0  -0.203  -7.9853  -0.4737  -0.2699
 1E9  C28  C   CR6    0  -0.056  -7.9113  -0.7728  -1.6206
 1E9  C29  C   CR16   0  -0.198  -7.7988   0.2319  -2.5688
 1E9  C30  C   CR16   0  -0.307  -7.7413   1.5516  -2.1495
 1E9  N3   N   NT     0  -0.405  -4.9338   2.3207  -0.7739
 1E9  C32  C   CH2    0  -0.274  -4.3211   2.4391   0.5227
 1E9  C33  C   CH2    0  -0.311  -4.0985   1.0708   1.1465
 1E9  N4   N   NT     0  -0.527  -3.3464   0.2089   0.2513
 1E9  C34  C   CH2    0  -0.312  -3.9260   0.1467  -1.0820
 1E9  C35  C   CH2    0  -0.274  -4.1176   1.5342  -1.6601
 1E9  C36  C   CR6    0   0.445  -2.4309  -0.6851   0.6983
 1E9  C37  C   CR16   0  -0.390  -1.6380  -1.4376  -0.2084
 1E9  C38  C   CR16   0  -0.279  -1.1992  -1.7161   2.5555
 1E9  C39  C   CR16   0  -0.355  -2.1967  -0.8875   2.0831
 1E9  C40  C   CR56   0   0.078  -0.4074  -2.4115   1.6533
 1E9  C41  C   CR56   0  -0.189  -0.6704  -2.2500   0.3020
 1E9  S3   S   S      0   1.391   0.5049  -3.2456  -0.5856
 1E9  N5   N   N      0  -0.611   1.2530  -3.8358   0.7666
 1E9  C42  C   CR5    0   0.567   0.7264  -3.3148   1.8300
 1E9  N6   N   NC1    0  -0.833   1.2491  -3.5597   3.0520
 1E9  O4   O   OS     0  -0.628   1.4309  -2.4146  -1.3341
 1E9  CL1  CL  CL     0  -0.138  -7.9649  -2.4299  -2.1341
 1E9  N7   N   N      1   0.349   4.8902  -2.8638  -1.1846
 1E9  O5   O   O      0  -0.381   4.7910  -4.0428  -1.4337
 1E9  O6   O   O     -1  -0.417   5.2437  -2.0504  -2.0213
 1E9  H1   H   HCH2   0   0.243   3.6812   3.0416  -0.4971
 1E9  H2   H   HCH2   0   0.238   3.5462   1.7275  -1.6542
 1E9  H3   H   HCH1   0   0.274   5.0559   1.5757   0.9897
 1E9  H4   H   HCH2   0   0.202   2.3664   0.3487   0.1436
 1E9  H5   H   HCH2   0   0.231   2.5540   1.7157   1.2374
 1E9  H6   H   HCH2   0   0.279   6.0800   1.9325  -1.8513
 1E9  H7   H   HCH2   0   0.294   6.1179   3.1162  -0.5413
 1E9  H9   H   HCH3   0   0.199   0.5579   0.4059  -1.4935
 1E9  H10  H   HCH3   0   0.230  -0.1704   1.9774  -1.8667
 1E9  H11  H   HCH3   0   0.235   1.4975   1.6590  -2.3183
 1E9  H12  H   HCH3   0   0.233   0.4315   2.4220   1.6406
 1E9  H13  H   HCH3   0   0.227  -0.7843   2.3631   0.3636
 1E9  H14  H   HCH3   0   0.197  -0.0850   0.8636   0.9794
 1E9  H15  H   HCR6   0   0.267   9.6864   1.2970  -2.2204
 1E9  H16  H   HCR6   0   0.263  11.3589   2.9654  -2.9397
 1E9  H17  H   HCR6   0   0.262  11.4586   5.1761  -1.8358
 1E9  H18  H   HCR6   0   0.263   9.8935   5.7052   0.0074
 1E9  H19  H   HCR6   0   0.268   8.2478   4.0258   0.7524
 1E9  H20  H   HNH1   0   0.416   5.2125  -0.3363  -1.2667
 1E9  H21  H   HCR6   0   0.305   3.6692  -1.4174   3.7569
 1E9  H22  H   HCR6   0   0.323   3.9767  -4.3844   0.6769
 1E9  H23  H   HCR6   0   0.301   4.5024   0.2530   2.2606
 1E9  H25  H   HCR6   0   0.251  -9.6440   3.1874   0.5749
 1E9  H26  H   HCR6   0   0.252  -5.7298   6.0347  -0.3184
 1E9  H27  H   HCR6   0   0.255  -7.6522   6.9571   0.9133
 1E9  H28  H   HCR6   0   0.256  -7.9655   1.0827   1.1879
 1E9  H29  H   HCR6   0   0.277  -8.0766  -1.2622   0.4649
 1E9  H30  H   HCR6   0   0.276  -7.7618  -0.0060  -3.6235
 1E9  H31  H   HCR6   0   0.262  -7.6642   2.3331  -2.8945
 1E9  H35  H   HCH2   0   0.204  -3.3583   2.9804   0.4792
 1E9  H36  H   HCH2   0   0.251  -4.9744   3.0049   1.1903
 1E9  H37  H   HCH2   0   0.263  -3.5564   1.2257   2.0754
 1E9  H38  H   HCH2   0   0.244  -5.0636   0.6126   1.3920
 1E9  H39  H   HCH2   0   0.267  -3.3031  -0.4290  -1.7581
 1E9  H40  H   HCH2   0   0.250  -4.8994  -0.3553  -1.0272
 1E9  H41  H   HCH2   0   0.245  -4.6227   1.4337  -2.6231
 1E9  H42  H   HCH2   0   0.201  -3.1316   1.9922  -1.8546
 1E9  H43  H   HCR6   0   0.297  -1.7530  -1.3541  -1.2784
 1E9  H44  H   HCR6   0   0.271  -1.0693  -1.8158   3.6260
 1E9  H45  H   HCR6   0   0.288  -2.8101  -0.3896   2.8175
 1E9  H46  H   HNC1   0   0.451   0.8363  -3.1197   3.8661
 1E9  S2   S   S      0   1.388   2.8359  -4.1374   3.2789
 1E9  O3   O   OS     0  -0.647  -0.1581  -4.3295  -1.2887
 1E9  C31  C   CH2    0  -0.367  -5.3861   3.5714  -1.3313
 1E9  H24  H   HCR6   0   0.256  -9.6212   5.5156   1.3780
 1E9  H32  H   HCH2   0   0.255  -5.6386   3.3999  -2.3815
 1E9  H33  H   HCH2   0   0.229  -4.5998   4.3440  -1.3355

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
 1E9  O3   S3   double    1.452  0.020  1.452
 1E9  C23  C24  aromatic  1.389  0.020  1.389
 1E9  C23  C22  aromatic  1.390  0.020  1.390
 1E9  C24  C19  aromatic  1.386  0.020  1.386
 1E9  C34  C35  single    1.515  0.020  1.515
 1E9  C34  N4   single    1.455  0.020  1.455
 1E9  S3   N5   single    1.654  0.020  1.654
 1E9  S3   C41  single    1.778  0.020  1.778
 1E9  S3   O4   double    1.452  0.020  1.452
 1E9  O2   S2   double    1.448  0.020  1.448
 1E9  C37  C41  aromatic  1.363  0.020  1.363
 1E9  C37  C36  aromatic  1.420  0.020  1.420
 1E9  N5   C42  double    1.296  0.020  1.296
 1E9  C41  C40  aromatic  1.386  0.020  1.386
 1E9  N3   C35  single    1.439  0.020  1.439
 1E9  N3   C31  single    1.442  0.020  1.442
 1E9  N3   C32  single    1.439  0.020  1.439
 1E9  C31  C22  single    1.510  0.020  1.510
 1E9  C36  N4   single    1.355  0.020  1.355
 1E9  C36  C39  aromatic  1.419  0.020  1.419
 1E9  N4   C33  single    1.453  0.020  1.453
 1E9  C42  C40  single    1.460  0.020  1.460
 1E9  C42  N6   single    1.352  0.020  1.352
 1E9  C40  C38  aromatic  1.387  0.020  1.387
 1E9  C22  C21  aromatic  1.403  0.020  1.403
 1E9  C19  C20  aromatic  1.388  0.020  1.388
 1E9  C33  C32  single    1.520  0.020  1.520
 1E9  N6   S2   single    1.704  0.020  1.704
 1E9  C39  C38  aromatic  1.380  0.020  1.380
 1E9  S2   O1   double    1.444  0.020  1.444
 1E9  S2   C14  single    1.743  0.020  1.743
 1E9  C21  C20  aromatic  1.393  0.020  1.393
 1E9  C21  C25  single    1.482  0.020  1.482
 1E9  C13  C14  aromatic  1.402  0.020  1.402
 1E9  C13  C18  aromatic  1.363  0.020  1.363
 1E9  C14  C15  aromatic  1.373  0.020  1.373
 1E9  C25  C26  aromatic  1.392  0.020  1.392
 1E9  C25  C30  aromatic  1.392  0.020  1.392
 1E9  C26  C27  aromatic  1.386  0.020  1.386
 1E9  C18  C17  aromatic  1.422  0.020  1.422
 1E9  C11  C12  aromatic  1.387  0.020  1.387
 1E9  C11  C10  aromatic  1.390  0.020  1.390
 1E9  C15  C16  aromatic  1.389  0.020  1.389
 1E9  C12  C5   aromatic  1.393  0.020  1.393
 1E9  C30  C29  aromatic  1.386  0.020  1.386
 1E9  C27  C28  aromatic  1.385  0.020  1.385
 1E9  C10  C9   aromatic  1.388  0.020  1.388
 1E9  C17  C16  aromatic  1.428  0.020  1.428
 1E9  C17  N2   single    1.335  0.020  1.335
 1E9  C4   C2   single    1.522  0.020  1.522
 1E9  C4   S1   single    1.824  0.020  1.824
 1E9  C16  N7   single    1.435  0.020  1.435
 1E9  C5   S1   single    1.774  0.020  1.774
 1E9  C5   C8   aromatic  1.391  0.020  1.391
 1E9  C29  C28  aromatic  1.386  0.020  1.386
 1E9  C2   N2   single    1.455  0.020  1.455
 1E9  C2   C1   single    1.532  0.020  1.532
 1E9  C28  CL1  single    1.736  0.020  1.736
 1E9  C9   C8   aromatic  1.389  0.020  1.389
 1E9  N7   O6   single    1.219  0.020  1.219
 1E9  N7   O5   double    1.209  0.020  1.209
 1E9  C1   C3   single    1.525  0.020  1.525
 1E9  C3   N1   single    1.453  0.020  1.453
 1E9  C7   N1   single    1.448  0.020  1.448
 1E9  N1   C6   single    1.448  0.020  1.448
 1E9  C1   H1   single    0.970  0.020  1.090
 1E9  C1   H2   single    0.970  0.020  1.090
 1E9  C2   H3   single    0.970  0.020  1.090
 1E9  C3   H4   single    0.970  0.020  1.090
 1E9  C3   H5   single    0.970  0.020  1.090
 1E9  C4   H6   single    0.970  0.020  1.090
 1E9  C4   H7   single    0.970  0.020  1.090
 1E9  C6   H9   single    0.970  0.020  1.090
 1E9  C6   H10  single    0.970  0.020  1.090
 1E9  C6   H11  single    0.970  0.020  1.090
 1E9  C7   H12  single    0.970  0.020  1.090
 1E9  C7   H13  single    0.970  0.020  1.090
 1E9  C7   H14  single    0.970  0.020  1.090
 1E9  C8   H15  single    0.930  0.020  1.080
 1E9  C9   H16  single    0.930  0.020  1.080
 1E9  C10  H17  single    0.930  0.020  1.080
 1E9  C11  H18  single    0.930  0.020  1.080
 1E9  C12  H19  single    0.930  0.020  1.080
 1E9  N2   H20  single    0.860  0.020  1.020
 1E9  C13  H21  single    0.930  0.020  1.080
 1E9  C15  H22  single    0.930  0.020  1.080
 1E9  C18  H23  single    0.930  0.020  1.080
 1E9  C19  H24  single    0.930  0.020  1.080
 1E9  C20  H25  single    0.930  0.020  1.080
 1E9  C23  H26  single    0.930  0.020  1.080
 1E9  C24  H27  single    0.930  0.020  1.080
 1E9  C26  H28  single    0.930  0.020  1.080
 1E9  C27  H29  single    0.930  0.020  1.080
 1E9  C29  H30  single    0.930  0.020  1.080
 1E9  C30  H31  single    0.930  0.020  1.080
 1E9  C31  H32  single    0.970  0.020  1.090
 1E9  C31  H33  single    0.970  0.020  1.090
 1E9  C32  H35  single    0.970  0.020  1.090
 1E9  C32  H36  single    0.970  0.020  1.090
 1E9  C33  H37  single    0.970  0.020  1.090
 1E9  C33  H38  single    0.970  0.020  1.090
 1E9  C34  H39  single    0.970  0.020  1.090
 1E9  C34  H40  single    0.970  0.020  1.090
 1E9  C35  H41  single    0.970  0.020  1.090
 1E9  C35  H42  single    0.970  0.020  1.090
 1E9  C37  H43  single    0.930  0.020  1.080
 1E9  C38  H44  single    0.930  0.020  1.080
 1E9  C39  H45  single    0.930  0.020  1.080
 1E9  N6   H46  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
 1E9  H2   C1   H1   106.86  3.000
 1E9  H2   C1   C3   111.09  3.000
 1E9  H1   C1   C3   108.61  3.000
 1E9  H2   C1   C2   108.59  3.000
 1E9  H1   C1   C2   108.19  3.000
 1E9  C3   C1   C2   113.27  3.000
 1E9  H3   C2   N2   109.41  3.000
 1E9  H3   C2   C4   107.17  3.000
 1E9  N2   C2   C4   108.70  3.000
 1E9  H3   C2   C1   109.45  3.000
 1E9  N2   C2   C1   111.46  3.000
 1E9  C4   C2   C1   110.55  3.000
 1E9  H5   C3   H4   106.54  3.000
 1E9  H5   C3   N1   107.96  3.000
 1E9  H4   C3   N1   110.72  3.000
 1E9  H5   C3   C1   108.18  3.000
 1E9  H4   C3   C1   110.59  3.000
 1E9  N1   C3   C1   112.60  3.000
 1E9  H7   C4   H6   108.08  3.000
 1E9  H7   C4   S1   109.33  3.000
 1E9  H6   C4   S1   109.83  3.000
 1E9  H7   C4   C2   108.98  3.000
 1E9  H6   C4   C2   111.15  3.000
 1E9  S1   C4   C2   109.44  3.000
 1E9  C5   S1   C4   100.50  3.000
 1E9  C12  C5   C8   119.82  3.000
 1E9  C8   C5   S1   119.66  3.000
 1E9  C12  C5   S1   120.48  3.000
 1E9  C7   N1   C6   110.70  3.000
 1E9  C6   N1   C3   111.97  3.000
 1E9  C7   N1   C3   110.84  3.000
 1E9  H11  C6   H10  107.30  3.000
 1E9  H11  C6   H9   107.74  3.000
 1E9  H10  C6   H9   107.84  3.000
 1E9  H11  C6   N1   110.97  3.000
 1E9  H10  C6   N1   109.78  3.000
 1E9  H9   C6   N1   112.99  3.000
 1E9  H14  C7   H13  107.27  3.000
 1E9  H14  C7   H12  107.73  3.000
 1E9  H13  C7   H12  107.81  3.000
 1E9  H14  C7   N1   113.51  3.000
 1E9  H13  C7   N1   110.06  3.000
 1E9  H12  C7   N1   110.25  3.000
 1E9  H15  C8   C9   120.14  3.000
 1E9  H15  C8   C5   119.89  3.000
 1E9  C9   C8   C5   119.97  3.000
 1E9  H16  C9   C10  120.11  3.000
 1E9  H16  C9   C8   119.72  3.000
 1E9  C10  C9   C8   120.16  3.000
 1E9  H17  C10  C11  120.04  3.000
 1E9  H17  C10  C9   120.06  3.000
 1E9  C11  C10  C9   119.90  3.000
 1E9  H18  C11  C12  119.71  3.000
 1E9  H18  C11  C10  120.16  3.000
 1E9  C12  C11  C10  120.13  3.000
 1E9  H19  C12  C11  120.10  3.000
 1E9  H19  C12  C5   119.89  3.000
 1E9  C11  C12  C5   120.01  3.000
 1E9  H20  N2   C17  115.79  3.000
 1E9  H20  N2   C2   115.72  3.000
 1E9  C17  N2   C2   127.37  3.000
 1E9  H21  C13  C18  118.99  3.000
 1E9  H21  C13  C14  121.08  3.000
 1E9  C18  C13  C14  119.93  3.000
 1E9  S2   C14  C15  119.72  3.000
 1E9  C15  C14  C13  120.16  3.000
 1E9  S2   C14  C13  119.22  3.000
 1E9  H22  C15  C16  119.46  3.000
 1E9  H22  C15  C14  120.32  3.000
 1E9  C16  C15  C14  120.21  3.000
 1E9  N7   C16  C17  122.60  3.000
 1E9  N7   C16  C15  115.92  3.000
 1E9  C17  C16  C15  121.38  3.000
 1E9  C18  C17  C16  115.66  3.000
 1E9  C16  C17  N2   123.66  3.000
 1E9  C18  C17  N2   120.68  3.000
 1E9  H23  C18  C17  119.64  3.000
 1E9  H23  C18  C13  117.94  3.000
 1E9  C17  C18  C13  122.39  3.000
 1E9  H24  C19  C24  120.51  3.000
 1E9  H24  C19  C20  119.95  3.000
 1E9  C24  C19  C20  119.54  3.000
 1E9  H25  C20  C21  119.15  3.000
 1E9  H25  C20  C19  119.55  3.000
 1E9  C21  C20  C19  121.29  3.000
 1E9  C25  C21  C22  122.14  3.000
 1E9  C25  C21  C20  118.66  3.000
 1E9  C22  C21  C20  119.19  3.000
 1E9  C31  C22  C23  119.54  3.000
 1E9  C31  C22  C21  121.54  3.000
 1E9  C23  C22  C21  118.90  3.000
 1E9  H26  C23  C24  119.45  3.000
 1E9  H26  C23  C22  119.01  3.000
 1E9  C24  C23  C22  121.54  3.000
 1E9  H27  C24  C23  119.99  3.000
 1E9  H27  C24  C19  120.47  3.000
 1E9  C23  C24  C19  119.53  3.000
 1E9  C30  C25  C26  118.44  3.000
 1E9  C30  C25  C21  121.41  3.000
 1E9  C26  C25  C21  120.13  3.000
 1E9  H28  C26  C27  118.94  3.000
 1E9  H28  C26  C25  119.83  3.000
 1E9  C27  C26  C25  121.20  3.000
 1E9  H29  C27  C28  120.63  3.000
 1E9  H29  C27  C26  120.31  3.000
 1E9  C28  C27  C26  119.06  3.000
 1E9  CL1  C28  C29  119.48  3.000
 1E9  CL1  C28  C27  119.53  3.000
 1E9  C29  C28  C27  120.99  3.000
 1E9  H30  C29  C30  120.20  3.000
 1E9  H30  C29  C28  120.68  3.000
 1E9  C30  C29  C28  119.12  3.000
 1E9  H31  C30  C29  118.82  3.000
 1E9  H31  C30  C25  120.02  3.000
 1E9  C29  C30  C25  121.16  3.000
 1E9  C35  N3   C32  111.00  3.000
 1E9  C32  N3   C31  114.23  3.000
 1E9  C35  N3   C31  114.45  3.000
 1E9  H36  C32  H35  106.94  3.000
 1E9  H36  C32  C33  107.65  3.000
 1E9  H35  C32  C33  109.23  3.000
 1E9  H36  C32  N3   109.80  3.000
 1E9  H35  C32  N3   112.07  3.000
 1E9  C33  C32  N3   110.98  3.000
 1E9  H38  C33  H37  107.90  3.000
 1E9  H38  C33  N4   110.23  3.000
 1E9  H37  C33  N4   110.67  3.000
 1E9  H38  C33  C32  109.83  3.000
 1E9  H37  C33  C32  107.19  3.000
 1E9  N4   C33  C32  110.92  3.000
 1E9  C36  N4   C34  122.89  3.000
 1E9  C36  N4   C33  122.53  3.000
 1E9  C34  N4   C33  112.57  3.000
 1E9  H40  C34  H39  107.33  3.000
 1E9  H40  C34  C35  109.03  3.000
 1E9  H39  C34  C35  108.71  3.000
 1E9  H40  C34  N4   109.11  3.000
 1E9  H39  C34  N4   111.41  3.000
 1E9  C35  C34  N4   111.15  3.000
 1E9  H42  C35  H41  107.20  3.000
 1E9  H42  C35  C34  109.52  3.000
 1E9  H41  C35  C34  108.10  3.000
 1E9  H42  C35  N3   112.85  3.000
 1E9  H41  C35  N3   109.33  3.000
 1E9  C34  C35  N3   109.71  3.000
 1E9  C39  C36  C37  117.08  3.000
 1E9  C39  C36  N4   121.83  3.000
 1E9  C37  C36  N4   121.06  3.000
 1E9  H43  C37  C41  119.54  3.000
 1E9  H43  C37  C36  122.16  3.000
 1E9  C41  C37  C36  118.25  3.000
 1E9  H44  C38  C40  121.89  3.000
 1E9  H44  C38  C39  118.71  3.000
 1E9  C40  C38  C39  119.40  3.000
 1E9  H45  C39  C38  117.07  3.000
 1E9  H45  C39  C36  120.32  3.000
 1E9  C38  C39  C36  122.61  3.000
 1E9  C42  C40  C41  109.71  3.000
 1E9  C42  C40  C38  132.41  3.000
 1E9  C41  C40  C38  117.86  3.000
 1E9  S3   C41  C40  107.22  3.000
 1E9  C40  C41  C37  124.70  3.000
 1E9  S3   C41  C37  128.05  3.000
 1E9  O4   S3   O3   117.95  3.000
 1E9  O4   S3   N5   109.71  3.000
 1E9  O3   S3   N5   109.63  3.000
 1E9  O4   S3   C41  111.01  3.000
 1E9  N5   S3   C41   95.20  3.000
 1E9  O3   S3   C41  110.97  3.000
 1E9  C42  N5   S3   110.09  3.000
 1E9  N6   C42  N5   120.80  3.000
 1E9  N6   C42  C40  121.45  3.000
 1E9  N5   C42  C40  117.70  3.000
 1E9  H46  N6   C42  119.36  3.000
 1E9  H46  N6   S2   114.82  3.000
 1E9  C42  N6   S2   122.82  3.000
 1E9  O6   N7   O5   122.20  3.000
 1E9  O5   N7   C16  118.91  3.000
 1E9  O6   N7   C16  118.89  3.000
 1E9  N6   S2   O2   103.02  3.000
 1E9  N6   S2   O1   108.58  3.000
 1E9  O2   S2   O1   120.74  3.000
 1E9  O1   S2   C14  110.32  3.000
 1E9  N6   S2   C14  101.28  3.000
 1E9  O2   S2   C14  110.83  3.000
 1E9  H33  C31  H32  105.71  3.000
 1E9  H33  C31  N3   112.69  3.000
 1E9  H32  C31  N3   107.92  3.000
 1E9  H33  C31  C22  109.13  3.000
 1E9  H32  C31  C22  109.64  3.000
 1E9  N3   C31  C22  111.56  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
 1E9  CONST_01  C10  C11  C12  C5      0.00   0.0  0
 1E9  CONST_02  C10  C9   C8   C5      0.00   0.0  0
 1E9  CONST_03  C11  C12  C5   C8      0.00   0.0  0
 1E9  CONST_04  C11  C10  C9   C8      0.00   0.0  0
 1E9  CONST_05  C12  C11  C10  C9      0.00   0.0  0
 1E9  CONST_06  C12  C5   C8   C9      0.00   0.0  0
 1E9  CONST_07  C16  C15  C14  C13     0.00   0.0  0
 1E9  CONST_08  C16  C17  C18  C13     0.00   0.0  0
 1E9  CONST_09  C17  C18  C13  C14     0.00   0.0  0
 1E9  CONST_10  C17  C16  C15  C14     0.00   0.0  0
 1E9  CONST_11  C18  C13  C14  C15     0.00   0.0  0
 1E9  CONST_12  C18  C17  C16  C15     0.00   0.0  0
 1E9  CONST_13  C22  C23  C24  C19     0.00   0.0  0
 1E9  CONST_14  C22  C21  C20  C19     0.00   0.0  0
 1E9  CONST_15  C25  C21  C20  C19   180.00   0.0  0
 1E9  CONST_16  C23  C24  C19  C20     0.00   0.0  0
 1E9  CONST_17  C23  C22  C21  C20     0.00   0.0  0
 1E9  CONST_20  C24  C23  C22  C21     0.00   0.0  0
 1E9  CONST_21  C24  C19  C20  C21     0.00   0.0  0
 1E9  CONST_22  C27  C26  C25  C21   180.00   0.0  0
 1E9  CONST_23  C29  C30  C25  C21   180.00   0.0  0
 1E9  CONST_26  C25  C21  C22  C23   180.00   0.0  0
 1E9  CONST_27  C28  C27  C26  C25     0.00   0.0  0
 1E9  CONST_28  C28  C29  C30  C25     0.00   0.0  0
 1E9  CONST_29  C29  C30  C25  C26     0.00   0.0  0
 1E9  CONST_30  C29  C28  C27  C26     0.00   0.0  0
 1E9  CONST_31  C30  C25  C26  C27     0.00   0.0  0
 1E9  CONST_32  C30  C29  C28  C27     0.00   0.0  0
 1E9  CONST_33  C40  C41  C37  C36     0.00   0.0  0
 1E9  CONST_34  C40  C38  C39  C36     0.00   0.0  0
 1E9  CONST_35  C38  C40  C41  C37     0.00   0.0  0
 1E9  CONST_36  C38  C39  C36  C37     0.00   0.0  0
 1E9  CONST_37  C41  C37  C36  C39     0.00   0.0  0
 1E9  CONST_38  C41  C40  C38  C39     0.00   0.0  0
 1E9  CONST_39  C41  C37  C36  N4    180.00   0.0  0
 1E9  CONST_40  C38  C39  C36  N4    180.00   0.0  0
 1E9  CONST_41  S3   N5   C42  C40     0.00   0.0  0
 1E9  CONST_42  C11  C12  C5   S1    180.00   0.0  0
 1E9  CONST_43  C9   C8   C5   S1    180.00   0.0  0
 1E9  CONST_44  C13  C18  C17  N2    180.00   0.0  0
 1E9  CONST_45  C15  C16  C17  N2    180.00   0.0  0
 1E9  CONST_46  N7   C16  C15  C14   180.00   0.0  0
 1E9  CONST_47  S2   C14  C15  C16   180.00   0.0  0
 1E9  CONST_48  S2   C14  C13  C18   180.00   0.0  0
 1E9  CONST_49  N7   C16  C17  C18   180.00   0.0  0
 1E9  CONST_50  C31  C22  C21  C20   180.00   0.0  0
 1E9  CONST_51  C31  C22  C23  C24   180.00   0.0  0
 1E9  CONST_52  C31  C22  C21  C25     0.00   0.0  0
 1E9  CONST_53  CL1  C28  C27  C26   180.00   0.0  0
 1E9  CONST_54  CL1  C28  C29  C30   180.00   0.0  0
 1E9  CONST_55  N6   C42  N5   S3    180.00   0.0  0
 1E9  CONST_56  H18  C11  C12  C5    180.00   0.0  0
 1E9  CONST_57  H16  C9   C8   C5    180.00   0.0  0
 1E9  CONST_58  H19  C12  C5   C8    180.00   0.0  0
 1E9  CONST_59  H17  C10  C9   C8    180.00   0.0  0
 1E9  CONST_60  H15  C8   C9   C10   180.00   0.0  0
 1E9  CONST_61  H22  C15  C14  C13   180.00   0.0  0
 1E9  CONST_62  H23  C18  C13  C14   180.00   0.0  0
 1E9  CONST_63  H21  C13  C14  C15   180.00   0.0  0
 1E9  CONST_64  H26  C23  C24  C19   180.00   0.0  0
 1E9  CONST_65  H27  C24  C19  C20   180.00   0.0  0
 1E9  CONST_66  H24  C19  C20  C21   180.00   0.0  0
 1E9  CONST_67  H28  C26  C25  C21     0.00   0.0  0
 1E9  CONST_68  H31  C30  C25  C21     0.00   0.0  0
 1E9  CONST_69  H25  C20  C21  C22   180.00   0.0  0
 1E9  CONST_70  H29  C27  C26  C25   180.00   0.0  0
 1E9  CONST_71  H30  C29  C30  C25   180.00   0.0  0
 1E9  CONST_72  H43  C37  C36  N4      0.00   0.0  0
 1E9  CONST_73  H45  C39  C36  N4      0.00   0.0  0
 1E9  CONST_74  H44  C38  C39  C36   180.00   0.0  0
 1E9  CONST_75  C18  C17  N2   C2      0.00   0.0  0
 1E9  CONST_76  C16  C17  N2   C2    180.00   0.0  0
 1E9  CONST_77  O6   N7   C16  C15   180.00   0.0  0
 1E9  CONST_78  O5   N7   C16  C15     0.00   0.0  0
 1E9  CONST_79  O6   N7   C16  C17     0.00   0.0  0
 1E9  CONST_80  O5   N7   C16  C17   180.00   0.0  0
 1E9  CONST_83  H20  N2   C17  C16     0.00   0.0  0
 1E9  CONST_84  H46  N6   C42  C40     0.00   0.0  0
 1E9  Var_01    N4   C34  C35  N3    -56.59  30.0  1
 1E9  Var_02    N4   C33  C32  N3     54.09  30.0  1
 1E9  Var_03    C34  C35  N3   C32    59.72  30.0  1
 1E9  Var_04    C34  N4   C33  C32   -51.85  30.0  1
 1E9  Var_05    C35  C34  N4   C33    53.51  30.0  1
 1E9  Var_06    C37  C36  N4   C33  -175.00  30.0  1
 1E9  Var_07    C35  N3   C32  C33   -58.87  30.0  1
 1E9  Var_08    N3   C31  C22  C21   -49.48  30.0  2
 1E9  Var_09    C12  C5   S1   C4     72.88  30.0  2
 1E9  Var_10    O2   S2   C14  C13   -36.45  30.0  1
 1E9  Var_11    C42  N6   S2   C14    50.19  30.0  1
 1E9  Var_12    H6   C4   S1   C5     73.83  30.0  1
 1E9  Var_13    C7   N1   C3   C1   -160.94  30.0  3
 1E9  Var_14    N1   C3   C1   C2    177.73  30.0  3
 1E9  Var_15    H12  C7   N1   C3     61.05  30.0  3
 1E9  Var_16    H9   C6   N1   C3     60.93  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
 1E9  chir_01  C2  C4  N2  C1  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
 1E9  plan-1  S1   0.020
 1E9  plan-1  C5   0.020
 1E9  plan-1  C8   0.020
 1E9  plan-1  C9   0.020
 1E9  plan-1  C10  0.020
 1E9  plan-1  C11  0.020
 1E9  plan-1  C12  0.020
 1E9  plan-1  H15  0.020
 1E9  plan-1  H16  0.020
 1E9  plan-1  H17  0.020
 1E9  plan-1  H18  0.020
 1E9  plan-1  H19  0.020
 1E9  plan-2  N2   0.020
 1E9  plan-2  C13  0.020
 1E9  plan-2  C14  0.020
 1E9  plan-2  C15  0.020
 1E9  plan-2  C16  0.020
 1E9  plan-2  C17  0.020
 1E9  plan-2  C18  0.020
 1E9  plan-2  N7   0.020
 1E9  plan-2  H21  0.020
 1E9  plan-2  H22  0.020
 1E9  plan-2  H23  0.020
 1E9  plan-2  S2   0.020
 1E9  plan-3  C19  0.020
 1E9  plan-3  C20  0.020
 1E9  plan-3  C21  0.020
 1E9  plan-3  C22  0.020
 1E9  plan-3  C23  0.020
 1E9  plan-3  C24  0.020
 1E9  plan-3  C25  0.020
 1E9  plan-3  H25  0.020
 1E9  plan-3  H26  0.020
 1E9  plan-3  H27  0.020
 1E9  plan-3  C31  0.020
 1E9  plan-3  H24  0.020
 1E9  plan-4  C21  0.020
 1E9  plan-4  C25  0.020
 1E9  plan-4  C26  0.020
 1E9  plan-4  C27  0.020
 1E9  plan-4  C28  0.020
 1E9  plan-4  C29  0.020
 1E9  plan-4  C30  0.020
 1E9  plan-4  CL1  0.020
 1E9  plan-4  H28  0.020
 1E9  plan-4  H29  0.020
 1E9  plan-4  H30  0.020
 1E9  plan-4  H31  0.020
 1E9  plan-5  C2   0.020
 1E9  plan-5  N2   0.020
 1E9  plan-5  C17  0.020
 1E9  plan-5  H20  0.020
 1E9  plan-6  C16  0.020
 1E9  plan-6  N7   0.020
 1E9  plan-6  O5   0.020
 1E9  plan-6  O6   0.020
 1E9  plan-7  N4   0.020
 1E9  plan-7  C36  0.020
 1E9  plan-7  C37  0.020
 1E9  plan-7  C38  0.020
 1E9  plan-7  C39  0.020
 1E9  plan-7  C40  0.020
 1E9  plan-7  C41  0.020
 1E9  plan-7  S3   0.020
 1E9  plan-7  N5   0.020
 1E9  plan-7  C42  0.020
 1E9  plan-7  N6   0.020
 1E9  plan-7  O4   0.020
 1E9  plan-7  H43  0.020
 1E9  plan-7  H44  0.020
 1E9  plan-7  H45  0.020
 1E9  plan-7  H46  0.020
 1E9  plan-7  S2   0.020
 1E9  plan-7  O3   0.020

