# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  8 12:54:12 2020
#   Inital geometry file: a 301 line input string
#   Ligand name: N,N'-{ethane-1,2-diylbis[oxyethane-2,1-diyloxy-4,1-phenylene-1H-pyrrolo[2,3-b]pyridine-5,3-diylcarbonyl(2,4-difluoro-3,1-phenylene)]}di(propane-1-sulfonamide)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4ccc(OCCOCCOCCOc5ccc(cc5)c6cnc7[nH]cc(C(=O)c8c(F)ccc(N[S](=O)(=O)CCC)c8F)c7c6)cc4
#
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
 6NB  6NB  N,N'-{ethane-1,2-diylbis[oxyethane-2,1-diyloxy-4,1-phenylene-1H-pyrrolo[2,3-b]pyridine-5,3-diylcarbonyl(2,4-difluoro-3,1-phenylene)]}di(propane-1-sulfonamide)  ligand  122  74  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6NB
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
 6NB  C10  C  CR56  0   0.468    9.6674   1.8624  -3.1068
 6NB  C13  C  CR15  0   0.041   11.2452   2.6786  -1.7752
 6NB  C15  C  CR6   0  -0.491   12.0118   2.0533   1.0071
 6NB  C17  C  CR16  0  -0.434   12.9709   3.5279   2.6766
 6NB  C20  C  CR6   0   0.604   13.2965   1.6721   0.6687
 6NB  C21  C  CH2   0  -0.604   15.6963  -0.8484   1.7146
 6NB  C22  C  CH2   0  -0.437   16.3564  -1.9262   2.5657
 6NB  C24  C  CH2   0  -0.222    2.2841  -3.5221  -3.2549
 6NB  C26  C  CH2   0  -0.171    0.2114  -5.6482  -1.1196
 6NB  C28  C  CH2   0  -0.160   -0.9601  -4.0860   1.9708
 6NB  N01  N  N     0  -0.410    8.9331   1.6577  -4.1817
 6NB  N02  N  NR15  0  -0.657   10.7219   2.7360  -3.0111
 6NB  N04  N  N     0  -0.410   -8.2306   2.5074   3.3473
 6NB  N05  N  NR15  0  -0.657  -10.2779   3.3391   2.4277
 6NB  N    N  NC1   0  -0.808  -15.9833   1.7209   0.1144
 6NB  C01  C  CR6   0   0.381    4.4699  -2.7661  -2.6957
 6NB  C02  C  CR16  0  -0.368    4.3550  -1.6150  -3.4709
 6NB  C03  C  CR16  0  -0.298    5.4026  -0.7042  -3.5138
 6NB  C04  C  CR6   0   0.065    6.5835  -0.9095  -2.8057
 6NB  C05  C  CR16  0  -0.295    6.6827  -2.0747  -2.0388
 6NB  C06  C  CR16  0  -0.332    5.6484  -2.9870  -1.9792
 6NB  C07  C  CR6   0   0.003    7.6904   0.0629  -2.8541
 6NB  C08  C  CR16  0  -0.300    8.4888   0.3044  -1.7401
 6NB  C09  C  CR56  0   0.070    9.5189   1.2287  -1.8607
 6NB  C11  C  CR16  0  -0.121    7.9670   0.7647  -4.0421
 6NB  C12  C  CR5   0  -0.200   10.5466   1.7629  -1.0100
 6NB  C14  C  C     0   0.346   10.8063   1.4240   0.3628
 6NB  C16  C  CR6   0   0.570   11.8827   2.9781   2.0306
 6NB  C18  C  CR16  0  -0.239   14.2420   3.1358   2.2905
 6NB  C19  C  CR6   0   0.105   14.4267   2.1944   1.2849
 6NB  C23  C  CH3   0  -0.662   15.5971  -3.2405   2.4437
 6NB  C25  C  CH2   0  -0.160    1.3737  -4.6677  -2.9006
 6NB  C27  C  CH2   0  -0.170   -0.0560  -5.5177   0.3570
 6NB  C29  C  CH2   0  -0.223   -1.7964  -2.8478   2.1528
 6NB  C30  C  CR6   0   0.382   -4.0533  -2.1703   1.8339
 6NB  C31  C  CR16  0  -0.369   -3.8089  -0.8765   2.2873
 6NB  C32  C  CR16  0  -0.298   -4.8529   0.0355   2.3698
 6NB  C33  C  CR6   0   0.064   -6.1553  -0.3057   2.0163
 6NB  C34  C  CR16  0  -0.295   -6.3808  -1.6089   1.5625
 6NB  C35  C  CR16  0  -0.333   -5.3534  -2.5262   1.4679
 6NB  C36  C  CR6   0   0.001   -7.2591   0.6659   2.1164
 6NB  C37  C  CR16  0  -0.301   -8.2960   0.6829   1.1886
 6NB  C38  C  CR56  0   0.069   -9.3076   1.6209   1.3547
 6NB  C39  C  CR56  0   0.468   -9.1957   2.4951   2.4502
 6NB  C40  C  CR16  0  -0.120   -7.2872   1.5968   3.1714
 6NB  C41  C  CR5   0  -0.201  -10.5219   1.9793   0.6745
 6NB  C42  C  CR15  0   0.041  -11.0646   3.0359   1.3823
 6NB  C43  C  C     0   0.348  -11.0774   1.3684  -0.5030
 6NB  C44  C  CR6   0  -0.491  -12.4238   1.8634  -0.9576
 6NB  C45  C  CR6   0   0.570  -12.5765   2.5509  -2.1506
 6NB  C46  C  CR16  0  -0.433  -13.8060   2.9741  -2.6126
 6NB  C47  C  CR16  0  -0.241  -14.9325   2.6970  -1.8556
 6NB  C48  C  CR6   0   0.108  -14.8377   1.9917  -0.6618
 6NB  C49  C  CR6   0   0.605  -13.5761   1.5847  -0.2466
 6NB  C50  C  CH2   0  -0.603  -16.0986  -1.0421  -0.0420
 6NB  C51  C  CH2   0  -0.437  -16.9620  -2.2675  -0.3147
 6NB  C    C  CH3   0  -0.662  -16.1543  -3.5437  -0.1219
 6NB  O01  O  O     0  -0.387   10.1047   0.6732   1.0132
 6NB  O02  O  OS    0  -0.653   16.4884   1.1804   3.2041
 6NB  O03  O  OS    0  -0.662   17.8662   0.5721   1.1913
 6NB  O05  O  O2    0  -0.485    1.0663  -4.6119  -1.5332
 6NB  O06  O  O2    0  -0.485   -0.7994  -4.3497   0.6021
 6NB  O07  O  O2    0  -0.470   -3.1162  -3.1285   1.7206
 6NB  O08  O  O     0  -0.387  -10.5158   0.4929  -1.1330
 6NB  O09  O  OS    0  -0.662  -18.1111   0.5399   0.6238
 6NB  O    O  OS    0  -0.654  -17.2558   0.6103  -1.7411
 6NB  F01  F  F     0  -0.286   13.4552   0.7542  -0.2896
 6NB  F02  F  F     0  -0.291   10.6523   3.3617   2.3783
 6NB  F03  F  F     0  -0.286  -13.4678   0.8901   0.8896
 6NB  F    F  F     0  -0.291  -11.4793   2.8312  -2.8573
 6NB  S01  S  S     0   1.335   16.5692   0.7082   1.8321
 6NB  S    S  S     0   1.335  -17.0047   0.4758  -0.3160
 6NB  H1   H  HCR5  0   0.313   12.0809   3.3052  -1.5054
 6NB  H2   H  HCR6  0   0.297   12.8320   4.2616   3.4583
 6NB  H3   H  HCH2  0   0.300   15.6850  -1.1201   0.6577
 6NB  H4   H  HCH2  0   0.292   14.6695  -0.6667   2.0391
 6NB  H5   H  HCH2  0   0.249   17.3908  -2.0666   2.2477
 6NB  H6   H  HCH2  0   0.249   16.3785  -1.6075   3.6089
 6NB  H7   H  HCH2  0   0.236    2.4306  -3.5107  -4.3402
 6NB  H8   H  HCH2  0   0.233    1.8230  -2.5703  -2.9685
 6NB  H9   H  HCH2  0   0.210    0.6648  -6.6324  -1.3007
 6NB  H10  H  HCH2  0   0.208   -0.7347  -5.6268  -1.6795
 6NB  H11  H  HCH2  0   0.216    0.0098  -3.9114   2.4567
 6NB  H12  H  HCH2  0   0.212   -1.4281  -4.9332   2.4917
 6NB  H13  H  HNC1  0   0.427   15.8680   1.6499  -0.0998
 6NB  H14  H  HNR5  0   0.428  -10.4567   4.0740   3.0953
 6NB  H15  H  HNC1  0   0.427  -15.8788   1.8115   1.1196
 6NB  H16  H  HCR6  0   0.281    3.4610  -1.4010  -4.0408
 6NB  H17  H  HCR6  0   0.258    5.2734   0.1942  -4.1047
 6NB  H18  H  HCR6  0   0.257    7.5915  -2.2852  -1.4882
 6NB  H19  H  HCR6  0   0.264    5.7487  -3.8850  -1.3824
 6NB  H20  H  HCR6  0   0.263    8.3000  -0.2013  -0.8028
 6NB  H21  H  HCR6  0   0.262    7.3725   0.5688  -4.9275
 6NB  H23  H  HCR6  0   0.296   15.1063   3.5727   2.7691
 6NB  H24  H  HCH3  0   0.229   14.5628  -3.1319   2.7722
 6NB  H25  H  HCH3  0   0.229   15.5860  -3.5975   1.4132
 6NB  H26  H  HCH3  0   0.243   16.0628  -4.0103   3.0580
 6NB  H27  H  HCH2  0   0.216    0.4692  -4.5817  -3.5183
 6NB  H28  H  HCH2  0   0.212    1.8491  -5.6232  -3.1644
 6NB  H29  H  HCH2  0   0.211   -0.6006  -6.4110   0.6925
 6NB  H30  H  HCH2  0   0.207    0.8963  -5.5007   0.9061
 6NB  H31  H  HCH2  0   0.236   -1.7855  -2.5703   3.2122
 6NB  H32  H  HCH2  0   0.234   -1.3675  -2.0155   1.5837
 6NB  H33  H  HCR6  0   0.281   -2.8174  -0.5520   2.5712
 6NB  H34  H  HCR6  0   0.258   -4.6269   1.0407   2.7032
 6NB  H35  H  HCR6  0   0.257   -7.3823  -1.9250   1.2980
 6NB  H36  H  HCR6  0   0.265   -5.5542  -3.5328   1.1228
 6NB  H37  H  HCR6  0   0.264   -8.3054  -0.0017   0.3517
 6NB  H38  H  HCR6  0   0.262   -6.5012   1.5803   3.9178
 6NB  H39  H  HCR5  0   0.313  -11.9635   3.6013   1.1927
 6NB  H40  H  HCR6  0   0.297  -13.8817   3.5272  -3.5387
 6NB  H41  H  HCR6  0   0.296  -15.9009   3.0412  -2.1887
 6NB  H42  H  HCH2  0   0.299  -15.7509  -1.0208   0.9920
 6NB  H43  H  HCH2  0   0.292  -15.2312  -1.0154  -0.7048
 6NB  H44  H  HCH2  0   0.249  -17.8199  -2.2685   0.3595
 6NB  H45  H  HCH2  0   0.248  -17.3517  -2.2274  -1.3332
 6NB  H46  H  HCH3  0   0.229  -15.3170  -3.5929  -0.8190
 6NB  H47  H  HCH3  0   0.229  -15.7520  -3.6090   0.8896
 6NB  H48  H  HCH3  0   0.243  -16.7796  -4.4202  -0.2889
 6NB  H49  H  HNR5  0   0.428   11.0493   3.3363  -3.7528
 6NB  O04  O  O2    0  -0.469    3.5158  -3.7065  -2.5797
 6NB  N03  N  NC1   0  -0.806   15.7215   1.7959   0.8935

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
 6NB  C27  C26  single    1.506  0.020  1.506
 6NB  C27  O06  single    1.406  0.020  1.406
 6NB  C26  O05  single    1.406  0.020  1.406
 6NB  C25  O05  single    1.403  0.020  1.403
 6NB  C25  C24  single    1.506  0.020  1.506
 6NB  O06  C28  single    1.403  0.020  1.403
 6NB  C29  O07  single    1.417  0.020  1.417
 6NB  C29  C28  single    1.505  0.020  1.505
 6NB  O04  C24  single    1.417  0.020  1.417
 6NB  O04  C01  single    1.345  0.020  1.345
 6NB  O07  C30  single    1.345  0.020  1.345
 6NB  C31  C30  aromatic  1.393  0.020  1.393
 6NB  C31  C32  aromatic  1.389  0.020  1.389
 6NB  C02  C01  aromatic  1.393  0.020  1.393
 6NB  C02  C03  aromatic  1.389  0.020  1.389
 6NB  C01  C06  aromatic  1.397  0.020  1.397
 6NB  C30  C35  aromatic  1.397  0.020  1.397
 6NB  C32  C33  aromatic  1.392  0.020  1.392
 6NB  C03  C04  aromatic  1.392  0.020  1.392
 6NB  O08  C43  double    1.216  0.020  1.216
 6NB  F03  C49  single    1.336  0.020  1.336
 6NB  O    S    double    1.453  0.020  1.453
 6NB  O09  S    double    1.453  0.020  1.453
 6NB  C06  C05  aromatic  1.380  0.020  1.380
 6NB  C35  C34  aromatic  1.381  0.020  1.381
 6NB  O01  C14  double    1.216  0.020  1.216
 6NB  N    C48  single    1.410  0.020  1.410
 6NB  N    S    single    1.667  0.020  1.667
 6NB  C49  C48  aromatic  1.389  0.020  1.389
 6NB  C49  C44  aromatic  1.382  0.020  1.382
 6NB  C33  C34  aromatic  1.398  0.020  1.398
 6NB  C33  C36  single    1.474  0.020  1.474
 6NB  C43  C44  single    1.505  0.020  1.505
 6NB  C43  C41  single    1.438  0.020  1.438
 6NB  F01  C20  single    1.336  0.020  1.336
 6NB  C48  C47  aromatic  1.390  0.020  1.390
 6NB  S    C50  single    1.789  0.020  1.789
 6NB  C04  C05  aromatic  1.398  0.020  1.398
 6NB  C04  C07  single    1.474  0.020  1.474
 6NB  C44  C45  aromatic  1.385  0.020  1.385
 6NB  C37  C36  aromatic  1.392  0.020  1.392
 6NB  C37  C38  aromatic  1.390  0.020  1.390
 6NB  O03  S01  double    1.453  0.020  1.453
 6NB  C47  C46  aromatic  1.385  0.020  1.385
 6NB  C08  C07  aromatic  1.392  0.020  1.392
 6NB  C08  C09  aromatic  1.389  0.020  1.389
 6NB  C45  C46  aromatic  1.380  0.020  1.380
 6NB  C45  F    single    1.335  0.020  1.335
 6NB  N03  C19  single    1.410  0.020  1.410
 6NB  N03  S01  single    1.668  0.020  1.668
 6NB  C14  C15  single    1.505  0.020  1.505
 6NB  C14  C12  single    1.438  0.020  1.438
 6NB  C20  C19  aromatic  1.389  0.020  1.389
 6NB  C20  C15  aromatic  1.382  0.020  1.382
 6NB  C36  C40  aromatic  1.407  0.020  1.407
 6NB  O02  S01  double    1.453  0.020  1.453
 6NB  C07  C11  aromatic  1.407  0.020  1.407
 6NB  C41  C38  aromatic  1.437  0.020  1.437
 6NB  C41  C42  aromatic  1.383  0.020  1.383
 6NB  C19  C18  aromatic  1.390  0.020  1.390
 6NB  C15  C16  aromatic  1.385  0.020  1.385
 6NB  C38  C39  aromatic  1.406  0.020  1.406
 6NB  S01  C21  single    1.789  0.020  1.789
 6NB  C09  C12  aromatic  1.437  0.020  1.437
 6NB  C09  C10  aromatic  1.406  0.020  1.406
 6NB  C50  C51  single    1.524  0.020  1.524
 6NB  C12  C13  aromatic  1.383  0.020  1.383
 6NB  C18  C17  aromatic  1.385  0.020  1.385
 6NB  C16  F02  single    1.335  0.020  1.335
 6NB  C16  C17  aromatic  1.380  0.020  1.380
 6NB  C40  N04  aromatic  1.323  0.020  1.323
 6NB  C11  N01  aromatic  1.323  0.020  1.323
 6NB  C42  N05  aromatic  1.343  0.020  1.343
 6NB  C39  N04  aromatic  1.318  0.020  1.318
 6NB  C39  N05  aromatic  1.373  0.020  1.373
 6NB  C51  C    single    1.523  0.020  1.523
 6NB  C10  N01  aromatic  1.318  0.020  1.318
 6NB  C10  N02  aromatic  1.373  0.020  1.373
 6NB  C21  C22  single    1.524  0.020  1.524
 6NB  C13  N02  aromatic  1.343  0.020  1.343
 6NB  C22  C23  single    1.523  0.020  1.523
 6NB  C13  H1   single    0.930  0.020  1.080
 6NB  C17  H2   single    0.930  0.020  1.080
 6NB  C21  H3   single    0.970  0.020  1.090
 6NB  C21  H4   single    0.970  0.020  1.090
 6NB  C22  H5   single    0.970  0.020  1.090
 6NB  C22  H6   single    0.970  0.020  1.090
 6NB  C24  H7   single    0.970  0.020  1.090
 6NB  C24  H8   single    0.970  0.020  1.090
 6NB  C26  H9   single    0.970  0.020  1.090
 6NB  C26  H10  single    0.970  0.020  1.090
 6NB  C28  H11  single    0.970  0.020  1.090
 6NB  C28  H12  single    0.970  0.020  1.090
 6NB  N03  H13  single    0.890  0.020  1.040
 6NB  N05  H14  single    0.860  0.020  1.020
 6NB  N    H15  single    0.890  0.020  1.040
 6NB  C02  H16  single    0.930  0.020  1.080
 6NB  C03  H17  single    0.930  0.020  1.080
 6NB  C05  H18  single    0.930  0.020  1.080
 6NB  C06  H19  single    0.930  0.020  1.080
 6NB  C08  H20  single    0.930  0.020  1.080
 6NB  C11  H21  single    0.930  0.020  1.080
 6NB  C18  H23  single    0.930  0.020  1.080
 6NB  C23  H24  single    0.970  0.020  1.090
 6NB  C23  H25  single    0.970  0.020  1.090
 6NB  C23  H26  single    0.970  0.020  1.090
 6NB  C25  H27  single    0.970  0.020  1.090
 6NB  C25  H28  single    0.970  0.020  1.090
 6NB  C27  H29  single    0.970  0.020  1.090
 6NB  C27  H30  single    0.970  0.020  1.090
 6NB  C29  H31  single    0.970  0.020  1.090
 6NB  C29  H32  single    0.970  0.020  1.090
 6NB  C31  H33  single    0.930  0.020  1.080
 6NB  C32  H34  single    0.930  0.020  1.080
 6NB  C34  H35  single    0.930  0.020  1.080
 6NB  C35  H36  single    0.930  0.020  1.080
 6NB  C37  H37  single    0.930  0.020  1.080
 6NB  C40  H38  single    0.930  0.020  1.080
 6NB  C42  H39  single    0.930  0.020  1.080
 6NB  C46  H40  single    0.930  0.020  1.080
 6NB  C47  H41  single    0.930  0.020  1.080
 6NB  C50  H42  single    0.970  0.020  1.090
 6NB  C50  H43  single    0.970  0.020  1.090
 6NB  C51  H44  single    0.970  0.020  1.090
 6NB  C51  H45  single    0.970  0.020  1.090
 6NB  C    H46  single    0.970  0.020  1.090
 6NB  C    H47  single    0.970  0.020  1.090
 6NB  C    H48  single    0.970  0.020  1.090
 6NB  N02  H49  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
 6NB  C09  C10  N02  107.84  3.000
 6NB  N02  C10  N01  125.72  3.000
 6NB  C09  C10  N01  126.45  3.000
 6NB  H1   C13  C12  129.61  3.000
 6NB  H1   C13  N02  120.47  3.000
 6NB  C12  C13  N02  109.92  3.000
 6NB  C16  C15  C14  121.38  3.000
 6NB  C16  C15  C20  116.85  3.000
 6NB  C14  C15  C20  121.63  3.000
 6NB  H2   C17  C18  120.77  3.000
 6NB  H2   C17  C16  120.50  3.000
 6NB  C18  C17  C16  118.72  3.000
 6NB  F01  C20  C19  118.67  3.000
 6NB  C19  C20  C15  122.95  3.000
 6NB  F01  C20  C15  118.38  3.000
 6NB  H4   C21  H3   108.63  3.000
 6NB  H4   C21  S01  107.13  3.000
 6NB  H3   C21  S01  106.57  3.000
 6NB  H4   C21  C22  111.05  3.000
 6NB  H3   C21  C22  111.68  3.000
 6NB  S01  C21  C22  111.56  3.000
 6NB  H6   C22  H5   107.28  3.000
 6NB  H6   C22  C23  109.81  3.000
 6NB  H5   C22  C23  109.77  3.000
 6NB  H6   C22  C21  109.64  3.000
 6NB  H5   C22  C21  109.81  3.000
 6NB  C23  C22  C21  110.47  3.000
 6NB  H8   C24  H7   107.83  3.000
 6NB  H8   C24  O04  110.75  3.000
 6NB  H7   C24  O04  110.94  3.000
 6NB  H8   C24  C25  110.18  3.000
 6NB  H7   C24  C25  108.79  3.000
 6NB  O04  C24  C25  108.33  3.000
 6NB  H10  C26  H9   106.77  3.000
 6NB  H10  C26  O05  111.05  3.000
 6NB  H9   C26  O05  111.16  3.000
 6NB  H10  C26  C27  110.16  3.000
 6NB  H9   C26  C27  108.21  3.000
 6NB  O05  C26  C27  109.42  3.000
 6NB  H12  C28  H11  106.78  3.000
 6NB  H12  C28  O06  111.48  3.000
 6NB  H11  C28  O06  111.11  3.000
 6NB  H12  C28  C29  109.89  3.000
 6NB  H11  C28  C29  107.83  3.000
 6NB  O06  C28  C29  109.64  3.000
 6NB  C11  N01  C10  115.20  3.000
 6NB  H49  N02  C13  125.14  3.000
 6NB  H49  N02  C10  125.22  3.000
 6NB  C13  N02  C10  109.64  3.000
 6NB  C40  N04  C39  115.18  3.000
 6NB  H14  N05  C42  125.16  3.000
 6NB  H14  N05  C39  125.23  3.000
 6NB  C42  N05  C39  109.62  3.000
 6NB  H15  N    S    112.68  3.000
 6NB  H15  N    C48  116.39  3.000
 6NB  S    N    C48  119.94  3.000
 6NB  O04  C01  C06  116.34  3.000
 6NB  C06  C01  C02  119.07  3.000
 6NB  O04  C01  C02  124.58  3.000
 6NB  H16  C02  C03  118.52  3.000
 6NB  H16  C02  C01  121.68  3.000
 6NB  C03  C02  C01  119.80  3.000
 6NB  H17  C03  C04  120.07  3.000
 6NB  H17  C03  C02  118.09  3.000
 6NB  C04  C03  C02  121.84  3.000
 6NB  C07  C04  C05  120.96  3.000
 6NB  C07  C04  C03  121.53  3.000
 6NB  C05  C04  C03  117.51  3.000
 6NB  H18  C05  C06  118.57  3.000
 6NB  H18  C05  C04  120.01  3.000
 6NB  C06  C05  C04  121.41  3.000
 6NB  H19  C06  C05  120.16  3.000
 6NB  H19  C06  C01  119.47  3.000
 6NB  C05  C06  C01  120.37  3.000
 6NB  C11  C07  C08  118.46  3.000
 6NB  C11  C07  C04  120.28  3.000
 6NB  C08  C07  C04  121.26  3.000
 6NB  H20  C08  C09  121.05  3.000
 6NB  H20  C08  C07  120.82  3.000
 6NB  C09  C08  C07  118.12  3.000
 6NB  C12  C09  C08  136.56  3.000
 6NB  C12  C09  C10  106.35  3.000
 6NB  C08  C09  C10  117.08  3.000
 6NB  H21  C11  C07  119.44  3.000
 6NB  H21  C11  N01  115.86  3.000
 6NB  C07  C11  N01  124.69  3.000
 6NB  C14  C12  C09  127.36  3.000
 6NB  C09  C12  C13  106.25  3.000
 6NB  C14  C12  C13  126.39  3.000
 6NB  O01  C14  C12  123.50  3.000
 6NB  C12  C14  C15  117.07  3.000
 6NB  O01  C14  C15  119.43  3.000
 6NB  F02  C16  C17  119.37  3.000
 6NB  C17  C16  C15  122.57  3.000
 6NB  F02  C16  C15  118.05  3.000
 6NB  H23  C18  C19  119.23  3.000
 6NB  H23  C18  C17  119.75  3.000
 6NB  C19  C18  C17  121.02  3.000
 6NB  C18  C19  N03  120.95  3.000
 6NB  C18  C19  C20  117.87  3.000
 6NB  N03  C19  C20  121.17  3.000
 6NB  H26  C23  H25  107.81  3.000
 6NB  H26  C23  H24  107.81  3.000
 6NB  H25  C23  H24  107.91  3.000
 6NB  H26  C23  C22  110.58  3.000
 6NB  H25  C23  C22  111.30  3.000
 6NB  H24  C23  C22  111.28  3.000
 6NB  H28  C25  H27  106.80  3.000
 6NB  H28  C25  O05  111.31  3.000
 6NB  H27  C25  O05  111.38  3.000
 6NB  H28  C25  C24  110.08  3.000
 6NB  H27  C25  C24  107.81  3.000
 6NB  O05  C25  C24  109.37  3.000
 6NB  H30  C27  H29  106.82  3.000
 6NB  H30  C27  O06  110.98  3.000
 6NB  H29  C27  O06  111.11  3.000
 6NB  H30  C27  C26  109.70  3.000
 6NB  H29  C27  C26  108.48  3.000
 6NB  O06  C27  C26  109.67  3.000
 6NB  H32  C29  H31  107.83  3.000
 6NB  H32  C29  O07  110.90  3.000
 6NB  H31  C29  O07  110.76  3.000
 6NB  H32  C29  C28  110.16  3.000
 6NB  H31  C29  C28  108.65  3.000
 6NB  O07  C29  C28  108.52  3.000
 6NB  O07  C30  C35  116.42  3.000
 6NB  C35  C30  C31  119.04  3.000
 6NB  O07  C30  C31  124.54  3.000
 6NB  H33  C31  C32  118.48  3.000
 6NB  H33  C31  C30  121.68  3.000
 6NB  C32  C31  C30  119.84  3.000
 6NB  H34  C32  C33  120.06  3.000
 6NB  H34  C32  C31  118.10  3.000
 6NB  C33  C32  C31  121.83  3.000
 6NB  C36  C33  C34  121.04  3.000
 6NB  C36  C33  C32  121.46  3.000
 6NB  C34  C33  C32  117.50  3.000
 6NB  H35  C34  C35  118.53  3.000
 6NB  H35  C34  C33  120.03  3.000
 6NB  C35  C34  C33  121.43  3.000
 6NB  H36  C35  C34  120.10  3.000
 6NB  H36  C35  C30  119.54  3.000
 6NB  C34  C35  C30  120.36  3.000
 6NB  C40  C36  C37  118.48  3.000
 6NB  C40  C36  C33  120.13  3.000
 6NB  C37  C36  C33  121.39  3.000
 6NB  H37  C37  C38  120.91  3.000
 6NB  H37  C37  C36  120.98  3.000
 6NB  C38  C37  C36  118.10  3.000
 6NB  C41  C38  C39  106.32  3.000
 6NB  C39  C38  C37  117.06  3.000
 6NB  C41  C38  C37  136.62  3.000
 6NB  C38  C39  N05  107.87  3.000
 6NB  N05  C39  N04  125.65  3.000
 6NB  C38  C39  N04  126.48  3.000
 6NB  H38  C40  C36  119.44  3.000
 6NB  H38  C40  N04  115.85  3.000
 6NB  C36  C40  N04  124.70  3.000
 6NB  C43  C41  C42  126.31  3.000
 6NB  C42  C41  C38  106.25  3.000
 6NB  C43  C41  C38  127.44  3.000
 6NB  H39  C42  C41  129.61  3.000
 6NB  H39  C42  N05  120.43  3.000
 6NB  C41  C42  N05  109.95  3.000
 6NB  O08  C43  C44  119.57  3.000
 6NB  C44  C43  C41  116.95  3.000
 6NB  O08  C43  C41  123.48  3.000
 6NB  C49  C44  C45  116.82  3.000
 6NB  C45  C44  C43  121.47  3.000
 6NB  C49  C44  C43  121.61  3.000
 6NB  F    C45  C46  119.39  3.000
 6NB  F    C45  C44  118.00  3.000
 6NB  C46  C45  C44  122.60  3.000
 6NB  H40  C46  C47  120.89  3.000
 6NB  H40  C46  C45  120.40  3.000
 6NB  C47  C46  C45  118.70  3.000
 6NB  H41  C47  C48  119.19  3.000
 6NB  H41  C47  C46  119.78  3.000
 6NB  C48  C47  C46  121.03  3.000
 6NB  C49  C48  C47  117.87  3.000
 6NB  C47  C48  N    120.99  3.000
 6NB  C49  C48  N    121.14  3.000
 6NB  F03  C49  C48  118.69  3.000
 6NB  C48  C49  C44  122.97  3.000
 6NB  F03  C49  C44  118.34  3.000
 6NB  H43  C50  H42  108.77  3.000
 6NB  H43  C50  S    106.77  3.000
 6NB  H42  C50  S    106.86  3.000
 6NB  H43  C50  C51  111.17  3.000
 6NB  H42  C50  C51  111.46  3.000
 6NB  S    C50  C51  111.59  3.000
 6NB  H45  C51  H44  107.22  3.000
 6NB  H45  C51  C    109.78  3.000
 6NB  H44  C51  C    109.76  3.000
 6NB  H45  C51  C50  109.87  3.000
 6NB  H44  C51  C50  109.61  3.000
 6NB  C    C51  C50  110.54  3.000
 6NB  H48  C    H47  107.80  3.000
 6NB  H48  C    H46  107.84  3.000
 6NB  H47  C    H46  107.88  3.000
 6NB  H48  C    C51  110.51  3.000
 6NB  H47  C    C51  111.30  3.000
 6NB  H46  C    C51  111.36  3.000
 6NB  C25  O05  C26  113.00  3.000
 6NB  C27  O06  C28  112.75  3.000
 6NB  C30  O07  C29  118.83  3.000
 6NB  O03  S01  O02  119.76  3.000
 6NB  O02  S01  N03  106.92  3.000
 6NB  O03  S01  N03  105.46  3.000
 6NB  O02  S01  C21  108.52  3.000
 6NB  N03  S01  C21  106.41  3.000
 6NB  O03  S01  C21  108.98  3.000
 6NB  O    S    O09  119.90  3.000
 6NB  O09  S    C50  108.90  3.000
 6NB  O    S    C50  108.44  3.000
 6NB  C50  S    N    106.49  3.000
 6NB  O09  S    N    105.46  3.000
 6NB  O    S    N    106.86  3.000
 6NB  C01  O04  C24  118.99  3.000
 6NB  H13  N03  S01  112.56  3.000
 6NB  H13  N03  C19  116.42  3.000
 6NB  S01  N03  C19  119.65  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
 6NB  CONST_01   C07  C08  C09  C10     0.00   0.0  0
 6NB  CONST_02   C13  C12  C09  C10     0.00   0.0  0
 6NB  CONST_03   C07  C11  N01  C10     0.00   0.0  0
 6NB  CONST_04   C12  C13  N02  C10     0.00   0.0  0
 6NB  CONST_05   C08  C09  C12  C13   180.00   0.0  0
 6NB  CONST_06   C09  C10  N02  C13     0.00   0.0  0
 6NB  CONST_07   N01  C10  N02  C13   180.00   0.0  0
 6NB  CONST_08   C18  C19  C20  C15     0.00   0.0  0
 6NB  CONST_09   C18  C17  C16  C15     0.00   0.0  0
 6NB  CONST_10   C20  C19  C18  C17     0.00   0.0  0
 6NB  CONST_11   C20  C15  C16  C17     0.00   0.0  0
 6NB  CONST_12   C04  C07  C11  N01   180.00   0.0  0
 6NB  CONST_13   C08  C07  C11  N01     0.00   0.0  0
 6NB  CONST_14   C08  C09  C10  N01     0.00   0.0  0
 6NB  CONST_15   C12  C09  C10  N01   180.00   0.0  0
 6NB  CONST_16   C08  C09  C10  N02   180.00   0.0  0
 6NB  CONST_17   C12  C09  C10  N02     0.00   0.0  0
 6NB  CONST_18   C11  N01  C10  N02   180.00   0.0  0
 6NB  CONST_19   C09  C12  C13  N02     0.00   0.0  0
 6NB  CONST_20   C33  C36  C40  N04   180.00   0.0  0
 6NB  CONST_21   C37  C36  C40  N04     0.00   0.0  0
 6NB  CONST_22   C37  C38  C39  N04     0.00   0.0  0
 6NB  CONST_23   C41  C38  C39  N04   180.00   0.0  0
 6NB  CONST_24   C42  N05  C39  N04   180.00   0.0  0
 6NB  CONST_25   C38  C41  C42  N05     0.00   0.0  0
 6NB  CONST_26   C37  C38  C39  N05   180.00   0.0  0
 6NB  CONST_27   C41  C38  C39  N05     0.00   0.0  0
 6NB  CONST_28   C40  N04  C39  N05   180.00   0.0  0
 6NB  CONST_29   C04  C03  C02  C01     0.00   0.0  0
 6NB  CONST_30   C04  C05  C06  C01     0.00   0.0  0
 6NB  CONST_31   C05  C06  C01  C02     0.00   0.0  0
 6NB  CONST_32   C05  C04  C03  C02     0.00   0.0  0
 6NB  CONST_33   C07  C04  C03  C02   180.00   0.0  0
 6NB  CONST_34   C06  C01  C02  C03     0.00   0.0  0
 6NB  CONST_35   C06  C05  C04  C03     0.00   0.0  0
 6NB  CONST_38   C09  C08  C07  C04   180.00   0.0  0
 6NB  CONST_41   C07  C04  C05  C06   180.00   0.0  0
 6NB  CONST_42   C12  C09  C08  C07   180.00   0.0  0
 6NB  CONST_43   C11  C07  C08  C09     0.00   0.0  0
 6NB  CONST_44   C11  N01  C10  C09     0.00   0.0  0
 6NB  CONST_45   C19  C20  C15  C16     0.00   0.0  0
 6NB  CONST_46   C19  C18  C17  C16     0.00   0.0  0
 6NB  CONST_47   C33  C32  C31  C30     0.00   0.0  0
 6NB  CONST_48   C33  C34  C35  C30     0.00   0.0  0
 6NB  CONST_49   C34  C35  C30  C31     0.00   0.0  0
 6NB  CONST_50   C34  C33  C32  C31     0.00   0.0  0
 6NB  CONST_51   C36  C33  C32  C31   180.00   0.0  0
 6NB  CONST_52   C35  C30  C31  C32     0.00   0.0  0
 6NB  CONST_53   C35  C34  C33  C32     0.00   0.0  0
 6NB  CONST_56   C38  C37  C36  C33   180.00   0.0  0
 6NB  CONST_59   C36  C33  C34  C35   180.00   0.0  0
 6NB  CONST_60   C41  C38  C37  C36   180.00   0.0  0
 6NB  CONST_61   C39  C38  C37  C36     0.00   0.0  0
 6NB  CONST_62   C39  N04  C40  C36     0.00   0.0  0
 6NB  CONST_63   C42  C41  C38  C37   180.00   0.0  0
 6NB  CONST_64   C40  C36  C37  C38     0.00   0.0  0
 6NB  CONST_65   C40  N04  C39  C38     0.00   0.0  0
 6NB  CONST_66   C42  N05  C39  C38     0.00   0.0  0
 6NB  CONST_67   C42  C41  C38  C39     0.00   0.0  0
 6NB  CONST_68   C41  C42  N05  C39     0.00   0.0  0
 6NB  CONST_69   C47  C48  C49  C44     0.00   0.0  0
 6NB  CONST_70   C47  C46  C45  C44     0.00   0.0  0
 6NB  CONST_71   C48  C49  C44  C45     0.00   0.0  0
 6NB  CONST_72   C48  C47  C46  C45     0.00   0.0  0
 6NB  CONST_73   C49  C48  C47  C46     0.00   0.0  0
 6NB  CONST_74   C49  C44  C45  C46     0.00   0.0  0
 6NB  CONST_75   C14  C12  C09  C10   180.00   0.0  0
 6NB  CONST_76   N03  C19  C20  C15   180.00   0.0  0
 6NB  CONST_77   N03  C19  C18  C17   180.00   0.0  0
 6NB  CONST_78   C14  C15  C16  C17   180.00   0.0  0
 6NB  CONST_79   F02  C16  C15  C20   180.00   0.0  0
 6NB  CONST_80   C14  C12  C13  N02   180.00   0.0  0
 6NB  CONST_81   C43  C41  C42  N05   180.00   0.0  0
 6NB  CONST_82   C44  C49  C48  N     180.00   0.0  0
 6NB  CONST_83   C46  C47  C48  N     180.00   0.0  0
 6NB  CONST_84   O04  C01  C02  C03   180.00   0.0  0
 6NB  CONST_85   O04  C01  C06  C05   180.00   0.0  0
 6NB  CONST_86   C14  C12  C09  C08     0.00   0.0  0
 6NB  CONST_87   C19  C20  C15  C14   180.00   0.0  0
 6NB  CONST_88   F01  C20  C15  C16   180.00   0.0  0
 6NB  CONST_89   F01  C20  C19  C18   180.00   0.0  0
 6NB  CONST_90   F02  C16  C17  C18   180.00   0.0  0
 6NB  CONST_91   O07  C30  C31  C32   180.00   0.0  0
 6NB  CONST_92   O07  C30  C35  C34   180.00   0.0  0
 6NB  CONST_93   C43  C41  C38  C37     0.00   0.0  0
 6NB  CONST_94   C43  C41  C38  C39   180.00   0.0  0
 6NB  CONST_95   C48  C49  C44  C43   180.00   0.0  0
 6NB  CONST_96   C46  C45  C44  C43   180.00   0.0  0
 6NB  CONST_97   F03  C49  C44  C45   180.00   0.0  0
 6NB  CONST_98   F03  C49  C48  C47   180.00   0.0  0
 6NB  CONST_99   F    C45  C46  C47   180.00   0.0  0
 6NB  CONST_100  F    C45  C44  C49   180.00   0.0  0
 6NB  CONST_101  H20  C08  C09  C10   180.00   0.0  0
 6NB  CONST_102  H21  C11  N01  C10   180.00   0.0  0
 6NB  CONST_103  H1   C13  N02  C10   180.00   0.0  0
 6NB  CONST_104  H2   C17  C16  C15   180.00   0.0  0
 6NB  CONST_105  H23  C18  C19  C20   180.00   0.0  0
 6NB  CONST_106  H49  N02  C10  N01     0.00   0.0  0
 6NB  CONST_107  H14  N05  C39  N04     0.00   0.0  0
 6NB  CONST_108  H17  C03  C02  C01   180.00   0.0  0
 6NB  CONST_109  H18  C05  C06  C01   180.00   0.0  0
 6NB  CONST_110  H19  C06  C01  C02   180.00   0.0  0
 6NB  CONST_111  H16  C02  C03  C04   180.00   0.0  0
 6NB  CONST_112  H34  C32  C31  C30   180.00   0.0  0
 6NB  CONST_113  H35  C34  C35  C30   180.00   0.0  0
 6NB  CONST_114  H36  C35  C30  C31   180.00   0.0  0
 6NB  CONST_115  H33  C31  C32  C33   180.00   0.0  0
 6NB  CONST_116  H37  C37  C36  C33     0.00   0.0  0
 6NB  CONST_117  H38  C40  C36  C33     0.00   0.0  0
 6NB  CONST_118  H39  C42  C41  C38   180.00   0.0  0
 6NB  CONST_119  H40  C46  C45  C44   180.00   0.0  0
 6NB  CONST_120  H41  C47  C46  C45   180.00   0.0  0
 6NB  Var_01     C15  C14  C12  C13    -4.51  30.0  2
 6NB  Var_02     C12  C14  C15  C20   -71.58  30.0  2
 6NB  Var_03     C44  C43  C41  C38   175.33  30.0  1
 6NB  Var_04     C49  C44  C43  C41   -70.69  30.0  2
 6NB  Var_05     C02  C01  O04  C24    -1.73  30.0  2
 6NB  Var_06     C31  C30  O07  C29     3.54  30.0  2
 6NB  Var_07     C19  N03  S01  C21    67.15  30.0  1
 6NB  Var_08     C25  C24  O04  C01  -176.88  30.0  3
 6NB  Var_09     O    S    N    C48   -47.35  30.0  3
 6NB  Var_10     H31  C29  O07  C30    58.67  30.0  2
 6NB  Var_11     C51  C50  S    N     176.28  30.0  3
 6NB  Var_12     S01  C21  C22  C23  -179.80  30.0  1
 6NB  Var_13     C27  C26  O05  C25   179.56  30.0  1
 6NB  Var_14     C29  C28  O06  C27  -178.37  30.0  3
 6NB  Var_15     S    C50  C51  C     178.01  30.0  1
 6NB  Var_16     O05  C25  C24  O04    65.37  30.0  1
 6NB  Var_17     O06  C27  C26  O05    66.67  30.0  1
 6NB  Var_18     O07  C29  C28  O06    67.98  30.0  2
 6NB  Var_19     H24  C23  C22  C21   -59.74  30.0  3
 6NB  Var_20     H27  C25  O05  C26    60.66  30.0  2
 6NB  Var_21     H29  C27  O06  C28    66.63  30.0  1
 6NB  Var_22     H46  C    C51  C50   -61.80  30.0  3

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
 6NB  plan-1   C15  0.020
 6NB  plan-1   C17  0.020
 6NB  plan-1   C20  0.020
 6NB  plan-1   C14  0.020
 6NB  plan-1   C16  0.020
 6NB  plan-1   C18  0.020
 6NB  plan-1   C19  0.020
 6NB  plan-1   F01  0.020
 6NB  plan-1   F02  0.020
 6NB  plan-1   H2   0.020
 6NB  plan-1   H23  0.020
 6NB  plan-1   N03  0.020
 6NB  plan-2   C15  0.020
 6NB  plan-2   C12  0.020
 6NB  plan-2   C14  0.020
 6NB  plan-2   O01  0.020
 6NB  plan-3   C41  0.020
 6NB  plan-3   C43  0.020
 6NB  plan-3   C44  0.020
 6NB  plan-3   O08  0.020
 6NB  plan-4   C01  0.020
 6NB  plan-4   C02  0.020
 6NB  plan-4   C03  0.020
 6NB  plan-4   C04  0.020
 6NB  plan-4   C05  0.020
 6NB  plan-4   C06  0.020
 6NB  plan-4   C07  0.020
 6NB  plan-4   H16  0.020
 6NB  plan-4   H17  0.020
 6NB  plan-4   H18  0.020
 6NB  plan-4   H19  0.020
 6NB  plan-4   O04  0.020
 6NB  plan-5   C30  0.020
 6NB  plan-5   C31  0.020
 6NB  plan-5   C32  0.020
 6NB  plan-5   C33  0.020
 6NB  plan-5   C34  0.020
 6NB  plan-5   C35  0.020
 6NB  plan-5   C36  0.020
 6NB  plan-5   O07  0.020
 6NB  plan-5   H33  0.020
 6NB  plan-5   H34  0.020
 6NB  plan-5   H35  0.020
 6NB  plan-5   H36  0.020
 6NB  plan-6   N    0.020
 6NB  plan-6   C43  0.020
 6NB  plan-6   C44  0.020
 6NB  plan-6   C45  0.020
 6NB  plan-6   C46  0.020
 6NB  plan-6   C47  0.020
 6NB  plan-6   C48  0.020
 6NB  plan-6   C49  0.020
 6NB  plan-6   F03  0.020
 6NB  plan-6   F    0.020
 6NB  plan-6   H40  0.020
 6NB  plan-6   H41  0.020
 6NB  plan-7   C10  0.020
 6NB  plan-7   C13  0.020
 6NB  plan-7   N01  0.020
 6NB  plan-7   N02  0.020
 6NB  plan-7   C04  0.020
 6NB  plan-7   C07  0.020
 6NB  plan-7   C08  0.020
 6NB  plan-7   C09  0.020
 6NB  plan-7   C11  0.020
 6NB  plan-7   C12  0.020
 6NB  plan-7   C14  0.020
 6NB  plan-7   H1   0.020
 6NB  plan-7   H20  0.020
 6NB  plan-7   H21  0.020
 6NB  plan-7   H49  0.020
 6NB  plan-8   N04  0.020
 6NB  plan-8   N05  0.020
 6NB  plan-8   C33  0.020
 6NB  plan-8   C36  0.020
 6NB  plan-8   C37  0.020
 6NB  plan-8   C38  0.020
 6NB  plan-8   C39  0.020
 6NB  plan-8   C40  0.020
 6NB  plan-8   C41  0.020
 6NB  plan-8   C42  0.020
 6NB  plan-8   C43  0.020
 6NB  plan-8   H14  0.020
 6NB  plan-8   H37  0.020
 6NB  plan-8   H38  0.020
 6NB  plan-8   H39  0.020
 6NB  plan-9   N    0.020
 6NB  plan-9   C48  0.020
 6NB  plan-9   S    0.020
 6NB  plan-9   H15  0.020
 6NB  plan-10  C19  0.020
 6NB  plan-10  S01  0.020
 6NB  plan-10  H13  0.020
 6NB  plan-10  N03  0.020

