# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug 14 10:36:10 2022
#   Inital geometry file: a 318 line input string
#   Ligand name: ~{N}-[5-[4-[[5-[[(2~{S})-3,3-dimethyl-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentyl]carbamoyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxidanylidene-4-(trifluoromethyl)-1~{H}-pyridine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4ccc(cc4)C(=O)NCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc6ccc(cc6)c7scnc7C)C(C)(C)C
#
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
 8KH  8KH  "N-[5-[4-[[5-[[(2S)-3,3-dimethyl-1-[(2S,4R)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentyl]carbamoyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxidanylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide"
  ligand  132  72  .  2022-09-15  2022-09-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8KH
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
 8KH  O6   O  O     0  -0.487  -12.7868   6.4758  14.6236
 8KH  C20  C  C     0   0.525  -12.8253   7.6220  14.1918
 8KH  C19  C  CR6   0  -0.048  -13.1999   8.7633  15.0807
 8KH  C18  C  CR16  0  -0.273  -13.8577   9.8977  14.6112
 8KH  C17  C  CR16  0  -0.296  -14.2145  10.9155  15.4797
 8KH  C48  C  CR16  0  -0.254  -12.9240   8.6676  16.4427
 8KH  C49  C  CR16  0  -0.302  -13.2695   9.6917  17.3067
 8KH  C16  C  CR6   0   0.093  -13.9217  10.8362  16.8417
 8KH  C15  C  CR6   0   0.080  -14.3000  11.9304  17.7562
 8KH  C14  C  CR16  0  -0.364  -13.4758  12.2920  18.8194
 8KH  C6   C  CR6   0   0.338  -13.8214  13.3262  19.6761
 8KH  N2   N  NH1   0  -0.737  -13.0506  13.6218  20.8108
 8KH  C7   C  C     0   0.489  -11.7000  13.7251  20.8571
 8KH  O1   O  O     0  -0.444  -10.9723  13.6268  19.8879
 8KH  C8   C  CR6   0  -0.216  -11.1627  13.9226  22.2352
 8KH  C12  C  CR6   0  -0.048  -10.1443  14.8646  22.5823
 8KH  C13  C  CT    0   1.071   -9.6688  15.8893  21.5817
 8KH  F2   F  F     0  -0.296   -9.0552  16.9145  22.1776
 8KH  F1   F  F     0  -0.307  -10.6976  16.3994  20.8965
 8KH  F    F  F     0  -0.303   -8.8025  15.3793  20.7059
 8KH  C11  C  CR16  0  -0.512   -9.6311  14.8973  23.8357
 8KH  C10  C  CR6   0   0.573  -10.0617  13.9800  24.8679
 8KH  O    O  O     0  -0.465   -9.6240  13.9493  26.0056
 8KH  N3   N  NR16  0  -0.665  -11.0556  13.1131  24.4559
 8KH  C9   C  CR16  0   0.072  -11.5800  13.0795  23.2191
 8KH  C50  C  CR16  0  -0.313  -15.4995  12.6194  17.5933
 8KH  C51  C  CR16  0  -0.310  -15.8454  13.6589  18.4392
 8KH  C5   C  CR6   0   0.271  -15.0093  14.0588  19.4810
 8KH  N1   N  NT    0  -0.509  -15.3151  15.0877  20.3776
 8KH  C2   C  CH2   0  -0.347  -16.7045  15.4453  20.6087
 8KH  C1   C  CH2   0  -0.289  -17.2259  16.5404  19.6856
 8KH  C4   C  CH2   0  -0.344  -14.4692  16.2795  20.3481
 8KH  C3   C  CH2   0  -0.274  -14.9976  17.3229  19.3779
 8KH  N    N  NT    0  -0.408  -16.3540  17.6978  19.7249
 8KH  C    C  CH3   0  -0.514  -16.8485  18.7584  18.8781
 8KH  N4   N  NH1   0  -0.640  -12.5485   7.9361  12.9160
 8KH  C21  C  CH2   0  -0.283  -12.1929   6.9552  11.9157
 8KH  C22  C  CH2   0  -0.446  -10.6877   6.7408  11.7798
 8KH  C23  C  CH2   0  -0.459  -10.3534   5.7090  10.7058
 8KH  C24  C  CH2   0  -0.563  -10.7015   4.2634  11.0846
 8KH  C25  C  C     0   0.534   -9.7119   3.6908  12.0729
 8KH  O5   O  O     0  -0.494   -8.6149   3.2784  11.7163
 8KH  N5   N  NH1   0  -0.632  -10.0858   3.6895  13.3651
 8KH  C26  C  CH1   0  -0.134   -9.2395   3.1102  14.3814
 8KH  C27  C  CT    0  -0.132   -9.6391   3.5773  15.8076
 8KH  C30  C  CH3   0  -0.648   -9.5371   5.1052  15.8511
 8KH  C29  C  CH3   0  -0.662   -8.6407   3.0004  16.8148
 8KH  C28  C  CH3   0  -0.646  -11.0509   3.1515  16.2164
 8KH  C31  C  C     0   0.569   -9.2733   1.5881  14.2217
 8KH  O4   O  O     0  -0.490  -10.3368   1.0096  14.0394
 8KH  N6   N  NR5   0  -0.477   -8.1230   0.8997  14.3037
 8KH  C35  C  CR15  0  -0.163   -8.1651  -0.5495  14.2207
 8KH  C34  C  CH2   0  -0.512   -6.6944  -0.9466  14.3785
 8KH  C33  C  CR15  0  -0.003   -5.9506   0.2355  13.7686
 8KH  O2   O  OH1   0  -0.663   -6.0304   0.2403  12.3614
 8KH  C32  C  CH2   0  -0.288   -6.7585   1.4157  14.2828
 8KH  C36  C  C     0   0.567   -9.0169  -1.1503  15.3306
 8KH  O3   O  O     0  -0.475   -9.0183  -0.6968  16.4635
 8KH  N7   N  NH1   0  -0.633   -9.7017  -2.2494  14.9843
 8KH  C37  C  CH2   0  -0.371  -10.4820  -2.9987  15.9428
 8KH  C38  C  CR6   0   0.110   -9.6360  -3.7631  16.9301
 8KH  C41  C  CR16  0  -0.272   -8.6688  -4.6614  16.4846
 8KH  C42  C  CR16  0  -0.296   -7.9017  -5.3827  17.3823
 8KH  C43  C  CR6   0   0.087   -8.0748  -5.2229  18.7603
 8KH  C40  C  CR16  0  -0.296   -9.0367  -4.3159  19.2042
 8KH  C39  C  CR16  0  -0.286   -9.8074  -3.6014  18.2986
 8KH  C44  C  CR5   0  -0.309   -7.2552  -5.9747  19.7113
 8KH  S    S  S2    0   0.221   -5.5616  -6.1824  19.4473
 8KH  C47  C  CR15  0  -0.224   -5.4598  -7.0783  20.9019
 8KH  N8   N  N     0  -0.370   -6.5781  -7.2140  21.5350
 8KH  C45  C  CR5   0   0.320   -7.6097  -6.5977  20.8795
 8KH  C46  C  CH3   0  -0.745   -8.9832  -6.6789  21.4579
 8KH  H1   H  HCR6  0   0.261  -14.1191   9.9959  13.5649
 8KH  H2   H  HCR6  0   0.259  -14.7145  11.7901  15.0839
 8KH  H3   H  HCR6  0   0.259  -12.4331   7.7855  16.8326
 8KH  H4   H  HCR6  0   0.257  -13.0484   9.5855  18.3613
 8KH  H5   H  HCR6  0   0.265  -12.5582  11.7476  18.9955
 8KH  H6   H  HNH1  0   0.414  -13.5797  13.9551  21.6061
 8KH  H8   H  HCR6  0   0.299   -8.8830  15.6199  24.1284
 8KH  H9   H  HCR6  0   0.333  -12.3373  12.3260  23.0530
 8KH  H10  H  HCR6  0   0.255  -16.1847  12.3422  16.8021
 8KH  H11  H  HCR6  0   0.267  -16.7822  14.1705  18.2691
 8KH  H12  H  HCH2  0   0.257  -17.3305  14.5557  20.5342
 8KH  H13  H  HCH2  0   0.250  -16.7823  15.8019  21.6408
 8KH  H14  H  HCH2  0   0.197  -17.3399  16.1597  18.6558
 8KH  H15  H  HCH2  0   0.241  -18.2241  16.8329  20.0221
 8KH  H16  H  HCH2  0   0.237  -14.4380  16.7073  21.3546
 8KH  H17  H  HCH2  0   0.259  -13.4495  16.0152  20.0756
 8KH  H18  H  HCH2  0   0.240  -14.3589  18.2087  19.4285
 8KH  H19  H  HCH2  0   0.192  -14.9276  16.9358  18.3451
 8KH  H21  H  HCH3  0   0.232  -17.8510  19.0522  19.1933
 8KH  H22  H  HCH3  0   0.232  -16.2025  19.6340  18.9584
 8KH  H23  H  HCH3  0   0.191  -16.9008  18.4752  17.8152
 8KH  H24  H  HNH1  0   0.404  -12.4634   8.9059  12.6582
 8KH  H25  H  HCH2  0   0.249  -12.5985   7.2931  10.9600
 8KH  H26  H  HCH2  0   0.243  -12.6998   6.0225  12.1607
 8KH  H27  H  HCH2  0   0.235  -10.2655   6.4458  12.7444
 8KH  H28  H  HCH2  0   0.237  -10.2205   7.6934  11.5178
 8KH  H29  H  HCH2  0   0.245   -9.2914   5.7641  10.4572
 8KH  H30  H  HCH2  0   0.240  -10.8892   5.9640   9.7873
 8KH  H31  H  HCH2  0   0.252  -11.7234   4.1984  11.4634
 8KH  H32  H  HCH2  0   0.269  -10.6590   3.6399  10.1901
 8KH  H33  H  HNH1  0   0.400  -11.0271   3.9603  13.5999
 8KH  H34  H  HCH1  0   0.272   -8.2276   3.4870  14.2215
 8KH  H35  H  HCH3  0   0.231   -9.7193   5.4591  16.8675
 8KH  H36  H  HCH3  0   0.226   -8.5423   5.4440  15.5543
 8KH  H37  H  HCH3  0   0.239  -10.2663   5.5920  15.2037
 8KH  H38  H  HCH3  0   0.236   -8.8637   3.3821  17.8124
 8KH  H39  H  HCH3  0   0.242   -8.6822   1.9122  16.8656
 8KH  H40  H  HCH3  0   0.229   -7.6161   3.2920  16.5755
 8KH  H41  H  HCH3  0   0.230  -11.2769   3.5703  17.1984
 8KH  H42  H  HCH3  0   0.224  -11.8223   3.5156  15.5354
 8KH  H43  H  HCH3  0   0.235  -11.1519   2.0696  16.2889
 8KH  H44  H  HCR5  0   0.273   -8.5446  -0.8628  13.2427
 8KH  H45  H  HCH2  0   0.275   -6.4640  -1.8997  13.9015
 8KH  H46  H  HCH2  0   0.258   -6.4324  -1.0297  15.4359
 8KH  H47  H  HCR5  0   0.244   -4.9122   0.2872  14.1150
 8KH  H48  H  HOH1  0   0.452   -5.6456  -0.5785  12.0324
 8KH  H49  H  HCH2  0   0.253   -6.4193   1.6968  15.2820
 8KH  H50  H  HCH2  0   0.266   -6.6635   2.2827  13.6305
 8KH  H51  H  HNH1  0   0.407   -9.6845  -2.5633  14.0281
 8KH  H52  H  HCH2  0   0.262  -11.1628  -2.3297  16.4731
 8KH  H53  H  HCH2  0   0.276  -11.1025  -3.6926  15.3750
 8KH  H54  H  HCR6  0   0.254   -8.5148  -4.8067  15.4218
 8KH  H55  H  HCR6  0   0.254   -7.1710  -6.0893  17.0070
 8KH  H56  H  HCR6  0   0.262   -9.1675  -4.1423  20.2644
 8KH  H57  H  HCR6  0   0.254  -10.5424  -2.8966  18.6684
 8KH  H58  H  HCR5  0   0.299   -4.5185  -7.4894  21.2407
 8KH  H59  H  HCH3  0   0.256   -9.1356  -7.6498  21.9278
 8KH  H60  H  HCH3  0   0.254   -9.1390  -5.9179  22.2251
 8KH  H61  H  HCH3  0   0.249   -9.7508  -6.5417  20.6987
 8KH  H62  H  HNR6  0   0.434  -11.3996  12.4511  25.1408

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
 8KH  C23  C24  single    1.534  0.020  1.534
 8KH  C23  C22  single    1.526  0.020  1.526
 8KH  C24  C25  single    1.511  0.020  1.511
 8KH  O2   C33  single    1.409  0.020  1.409
 8KH  O5   C25  double    1.225  0.020  1.225
 8KH  C22  C21  single    1.527  0.020  1.527
 8KH  C25  N5   single    1.345  0.020  1.345
 8KH  C21  N4   single    1.445  0.020  1.445
 8KH  C33  C32  single    1.520  0.020  1.520
 8KH  C33  C34  single    1.524  0.020  1.524
 8KH  N4   C20  single    1.343  0.020  1.343
 8KH  N5   C26  single    1.444  0.020  1.444
 8KH  C32  N6   single    1.459  0.020  1.459
 8KH  C34  C35  single    1.532  0.020  1.532
 8KH  N6   C31  single    1.343  0.020  1.343
 8KH  N6   C35  single    1.452  0.020  1.452
 8KH  C31  O4   double    1.224  0.020  1.224
 8KH  C31  C26  single    1.531  0.020  1.531
 8KH  C35  C36  single    1.523  0.020  1.523
 8KH  C26  C27  single    1.553  0.020  1.553
 8KH  C20  O6   double    1.225  0.020  1.225
 8KH  C20  C19  single    1.494  0.020  1.494
 8KH  C18  C19  aromatic  1.393  0.020  1.393
 8KH  C18  C17  aromatic  1.385  0.020  1.385
 8KH  C19  C48  aromatic  1.393  0.020  1.393
 8KH  C17  C16  aromatic  1.395  0.020  1.395
 8KH  C36  N7   single    1.341  0.020  1.341
 8KH  C36  O3   double    1.220  0.020  1.220
 8KH  C30  C27  single    1.532  0.020  1.532
 8KH  C27  C29  single    1.531  0.020  1.531
 8KH  C27  C28  single    1.530  0.020  1.530
 8KH  N7   C37  single    1.445  0.020  1.445
 8KH  C48  C49  aromatic  1.384  0.020  1.384
 8KH  C16  C49  aromatic  1.397  0.020  1.397
 8KH  C16  C15  single    1.475  0.020  1.475
 8KH  C41  C42  aromatic  1.384  0.020  1.384
 8KH  C41  C38  aromatic  1.393  0.020  1.393
 8KH  C50  C15  aromatic  1.393  0.020  1.393
 8KH  C50  C51  aromatic  1.384  0.020  1.384
 8KH  C37  C38  single    1.508  0.020  1.508
 8KH  C42  C43  aromatic  1.398  0.020  1.398
 8KH  C15  C14  aromatic  1.393  0.020  1.393
 8KH  C51  C5   aromatic  1.394  0.020  1.394
 8KH  C38  C39  aromatic  1.389  0.020  1.389
 8KH  S    C44  aromatic  1.727  0.020  1.727
 8KH  S    C47  aromatic  1.711  0.020  1.711
 8KH  C43  C44  single    1.463  0.020  1.463
 8KH  C43  C40  aromatic  1.395  0.020  1.395
 8KH  C14  C6   aromatic  1.387  0.020  1.387
 8KH  C5   C6   aromatic  1.409  0.020  1.409
 8KH  C5   N1   single    1.399  0.020  1.399
 8KH  C39  C40  aromatic  1.387  0.020  1.387
 8KH  C44  C45  aromatic  1.371  0.020  1.371
 8KH  C6   N2   single    1.403  0.020  1.403
 8KH  N1   C2   single    1.453  0.020  1.453
 8KH  N1   C4   single    1.462  0.020  1.462
 8KH  C47  N8   aromatic  1.292  0.020  1.292
 8KH  C3   C4   single    1.520  0.020  1.520
 8KH  C3   N    single    1.449  0.020  1.449
 8KH  C1   C2   single    1.524  0.020  1.524
 8KH  C1   N    single    1.450  0.020  1.450
 8KH  O1   C7   double    1.216  0.020  1.216
 8KH  C45  N8   aromatic  1.369  0.020  1.369
 8KH  C45  C46  single    1.493  0.020  1.493
 8KH  C    N    single    1.444  0.020  1.444
 8KH  N2   C7   single    1.355  0.020  1.355
 8KH  C7   C8   single    1.492  0.020  1.492
 8KH  F    C13  single    1.333  0.020  1.333
 8KH  F1   C13  single    1.337  0.020  1.337
 8KH  C13  F2   single    1.335  0.020  1.335
 8KH  C13  C12  single    1.509  0.020  1.509
 8KH  C8   C12  single    1.430  0.020  1.430
 8KH  C8   C9   double    1.361  0.020  1.361
 8KH  C12  C11  double    1.355  0.020  1.355
 8KH  C9   N3   single    1.344  0.020  1.344
 8KH  C11  C10  single    1.446  0.020  1.446
 8KH  N3   C10  single    1.382  0.020  1.382
 8KH  C10  O    double    1.219  0.020  1.219
 8KH  C18  H1   single    0.930  0.020  1.080
 8KH  C17  H2   single    0.930  0.020  1.080
 8KH  C48  H3   single    0.930  0.020  1.080
 8KH  C49  H4   single    0.930  0.020  1.080
 8KH  C14  H5   single    0.930  0.020  1.080
 8KH  N2   H6   single    0.860  0.020  1.020
 8KH  C11  H8   single    0.930  0.020  1.080
 8KH  C9   H9   single    0.930  0.020  1.080
 8KH  C50  H10  single    0.930  0.020  1.080
 8KH  C51  H11  single    0.930  0.020  1.080
 8KH  C2   H12  single    0.970  0.020  1.090
 8KH  C2   H13  single    0.970  0.020  1.090
 8KH  C1   H14  single    0.970  0.020  1.090
 8KH  C1   H15  single    0.970  0.020  1.090
 8KH  C4   H16  single    0.970  0.020  1.090
 8KH  C4   H17  single    0.970  0.020  1.090
 8KH  C3   H18  single    0.970  0.020  1.090
 8KH  C3   H19  single    0.970  0.020  1.090
 8KH  C    H21  single    0.970  0.020  1.090
 8KH  C    H22  single    0.970  0.020  1.090
 8KH  C    H23  single    0.970  0.020  1.090
 8KH  N4   H24  single    0.860  0.020  1.020
 8KH  C21  H25  single    0.970  0.020  1.090
 8KH  C21  H26  single    0.970  0.020  1.090
 8KH  C22  H27  single    0.970  0.020  1.090
 8KH  C22  H28  single    0.970  0.020  1.090
 8KH  C23  H29  single    0.970  0.020  1.090
 8KH  C23  H30  single    0.970  0.020  1.090
 8KH  C24  H31  single    0.970  0.020  1.090
 8KH  C24  H32  single    0.970  0.020  1.090
 8KH  N5   H33  single    0.860  0.020  1.020
 8KH  C26  H34  single    0.970  0.020  1.090
 8KH  C30  H35  single    0.970  0.020  1.090
 8KH  C30  H36  single    0.970  0.020  1.090
 8KH  C30  H37  single    0.970  0.020  1.090
 8KH  C29  H38  single    0.970  0.020  1.090
 8KH  C29  H39  single    0.970  0.020  1.090
 8KH  C29  H40  single    0.970  0.020  1.090
 8KH  C28  H41  single    0.970  0.020  1.090
 8KH  C28  H42  single    0.970  0.020  1.090
 8KH  C28  H43  single    0.970  0.020  1.090
 8KH  C35  H44  single    0.970  0.020  1.090
 8KH  C34  H45  single    0.970  0.020  1.090
 8KH  C34  H46  single    0.970  0.020  1.090
 8KH  C33  H47  single    0.970  0.020  1.090
 8KH  O2   H48  single    0.850  0.020  0.980
 8KH  C32  H49  single    0.970  0.020  1.090
 8KH  C32  H50  single    0.970  0.020  1.090
 8KH  N7   H51  single    0.860  0.020  1.020
 8KH  C37  H52  single    0.970  0.020  1.090
 8KH  C37  H53  single    0.970  0.020  1.090
 8KH  C41  H54  single    0.930  0.020  1.080
 8KH  C42  H55  single    0.930  0.020  1.080
 8KH  C40  H56  single    0.930  0.020  1.080
 8KH  C39  H57  single    0.930  0.020  1.080
 8KH  C47  H58  single    0.930  0.020  1.080
 8KH  C46  H59  single    0.970  0.020  1.090
 8KH  C46  H60  single    0.970  0.020  1.090
 8KH  C46  H61  single    0.970  0.020  1.090
 8KH  N3   H62  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
 8KH  N4   C20  C19  115.99  3.000
 8KH  C19  C20  O6   120.84  3.000
 8KH  N4   C20  O6   123.17  3.000
 8KH  C48  C19  C18  118.63  3.000
 8KH  C48  C19  C20  118.65  3.000
 8KH  C18  C19  C20  122.68  3.000
 8KH  H1   C18  C17  118.49  3.000
 8KH  H1   C18  C19  120.90  3.000
 8KH  C17  C18  C19  120.59  3.000
 8KH  H2   C17  C16  119.99  3.000
 8KH  H2   C17  C18  118.92  3.000
 8KH  C16  C17  C18  121.09  3.000
 8KH  H3   C48  C49  119.44  3.000
 8KH  H3   C48  C19  119.88  3.000
 8KH  C49  C48  C19  120.68  3.000
 8KH  H4   C49  C16  119.99  3.000
 8KH  H4   C49  C48  118.99  3.000
 8KH  C16  C49  C48  121.01  3.000
 8KH  C15  C16  C49  121.40  3.000
 8KH  C15  C16  C17  120.60  3.000
 8KH  C49  C16  C17  117.99  3.000
 8KH  C50  C15  C14  118.06  3.000
 8KH  C14  C15  C16  120.92  3.000
 8KH  C50  C15  C16  121.01  3.000
 8KH  H5   C14  C6   119.10  3.000
 8KH  H5   C14  C15  119.72  3.000
 8KH  C6   C14  C15  121.17  3.000
 8KH  C5   C6   N2   117.74  3.000
 8KH  N2   C6   C14  121.31  3.000
 8KH  C5   C6   C14  120.81  3.000
 8KH  H6   N2   C7   117.98  3.000
 8KH  H6   N2   C6   114.69  3.000
 8KH  C7   N2   C6   126.23  3.000
 8KH  C8   C7   O1   122.10  3.000
 8KH  C8   C7   N2   113.60  3.000
 8KH  O1   C7   N2   124.26  3.000
 8KH  C9   C8   C12  116.80  3.000
 8KH  C9   C8   C7   118.37  3.000
 8KH  C12  C8   C7   124.59  3.000
 8KH  C11  C12  C13  118.53  3.000
 8KH  C11  C12  C8   120.68  3.000
 8KH  C13  C12  C8   120.71  3.000
 8KH  F    C13  F1   108.01  3.000
 8KH  F1   C13  F2   106.82  3.000
 8KH  F    C13  F2   106.75  3.000
 8KH  F2   C13  C12  111.73  3.000
 8KH  F1   C13  C12  110.88  3.000
 8KH  F    C13  C12  112.37  3.000
 8KH  H8   C11  C10  115.91  3.000
 8KH  H8   C11  C12  121.94  3.000
 8KH  C10  C11  C12  122.15  3.000
 8KH  N3   C10  O    121.37  3.000
 8KH  O    C10  C11  125.09  3.000
 8KH  N3   C10  C11  113.53  3.000
 8KH  H62  N3   C9   118.26  3.000
 8KH  H62  N3   C10  116.92  3.000
 8KH  C9   N3   C10  124.81  3.000
 8KH  H9   C9   N3   115.61  3.000
 8KH  H9   C9   C8   122.37  3.000
 8KH  N3   C9   C8   122.01  3.000
 8KH  H10  C50  C51  118.73  3.000
 8KH  H10  C50  C15  120.25  3.000
 8KH  C51  C50  C15  121.01  3.000
 8KH  H11  C51  C5   120.10  3.000
 8KH  H11  C51  C50  118.42  3.000
 8KH  C5   C51  C50  121.48  3.000
 8KH  N1   C5   C51  123.98  3.000
 8KH  N1   C5   C6   118.55  3.000
 8KH  C51  C5   C6   117.38  3.000
 8KH  C4   N1   C2   110.84  3.000
 8KH  C4   N1   C5   117.41  3.000
 8KH  C2   N1   C5   119.47  3.000
 8KH  H13  C2   H12  106.82  3.000
 8KH  H13  C2   C1   108.22  3.000
 8KH  H12  C2   C1   110.39  3.000
 8KH  H13  C2   N1   107.34  3.000
 8KH  H12  C2   N1   109.71  3.000
 8KH  C1   C2   N1   114.05  3.000
 8KH  H15  C1   H14  106.57  3.000
 8KH  H15  C1   N    109.10  3.000
 8KH  H14  C1   N    111.27  3.000
 8KH  H15  C1   C2   108.55  3.000
 8KH  H14  C1   C2   110.65  3.000
 8KH  N    C1   C2   110.58  3.000
 8KH  H17  C4   H16  107.37  3.000
 8KH  H17  C4   C3   109.43  3.000
 8KH  H16  C4   C3   109.20  3.000
 8KH  H17  C4   N1   110.45  3.000
 8KH  H16  C4   N1   108.46  3.000
 8KH  C3   C4   N1   111.81  3.000
 8KH  H19  C3   H18  106.86  3.000
 8KH  H19  C3   N    111.94  3.000
 8KH  H18  C3   N    109.03  3.000
 8KH  H19  C3   C4   109.52  3.000
 8KH  H18  C3   C4   108.89  3.000
 8KH  N    C3   C4   110.49  3.000
 8KH  C    N    C3   111.72  3.000
 8KH  C    N    C1   111.37  3.000
 8KH  C3   N    C1   110.48  3.000
 8KH  H23  C    H22  107.78  3.000
 8KH  H23  C    H21  107.72  3.000
 8KH  H22  C    H21  107.86  3.000
 8KH  H23  C    N    113.16  3.000
 8KH  H22  C    N    110.08  3.000
 8KH  H21  C    N    110.06  3.000
 8KH  H24  N4   C21  117.10  3.000
 8KH  H24  N4   C20  119.07  3.000
 8KH  C21  N4   C20  123.34  3.000
 8KH  H26  C21  H25  106.80  3.000
 8KH  H26  C21  C22  111.01  3.000
 8KH  H25  C21  C22  109.38  3.000
 8KH  H26  C21  N4   108.12  3.000
 8KH  H25  C21  N4   107.72  3.000
 8KH  C22  C21  N4   113.55  3.000
 8KH  H28  C22  H27  106.36  3.000
 8KH  H28  C22  C23  109.08  3.000
 8KH  H27  C22  C23  110.72  3.000
 8KH  H28  C22  C21  108.69  3.000
 8KH  H27  C22  C21  109.88  3.000
 8KH  C23  C22  C21  111.93  3.000
 8KH  H30  C23  H29  105.87  3.000
 8KH  H30  C23  C24  108.42  3.000
 8KH  H29  C23  C24  108.93  3.000
 8KH  H30  C23  C22  109.03  3.000
 8KH  H29  C23  C22  109.82  3.000
 8KH  C24  C23  C22  114.42  3.000
 8KH  H32  C24  H31  106.67  3.000
 8KH  H32  C24  C25  107.10  3.000
 8KH  H31  C24  C25  111.31  3.000
 8KH  H32  C24  C23  109.09  3.000
 8KH  H31  C24  C23  110.74  3.000
 8KH  C25  C24  C23  111.70  3.000
 8KH  N5   C25  O5   121.89  3.000
 8KH  N5   C25  C24  116.52  3.000
 8KH  O5   C25  C24  121.57  3.000
 8KH  H33  N5   C26  119.44  3.000
 8KH  H33  N5   C25  118.91  3.000
 8KH  C26  N5   C25  120.91  3.000
 8KH  H34  C26  C31  110.39  3.000
 8KH  H34  C26  C27  105.62  3.000
 8KH  C31  C26  C27  112.90  3.000
 8KH  H34  C26  N5   107.57  3.000
 8KH  C27  C26  N5   112.02  3.000
 8KH  C31  C26  N5   108.21  3.000
 8KH  C28  C27  C29  108.72  3.000
 8KH  C28  C27  C30  109.35  3.000
 8KH  C29  C27  C30  108.28  3.000
 8KH  C28  C27  C26  113.52  3.000
 8KH  C29  C27  C26  108.84  3.000
 8KH  C30  C27  C26  108.00  3.000
 8KH  H37  C30  H36  108.03  3.000
 8KH  H37  C30  H35  107.26  3.000
 8KH  H36  C30  H35  107.72  3.000
 8KH  H37  C30  C27  112.59  3.000
 8KH  H36  C30  C27  111.24  3.000
 8KH  H35  C30  C27  109.80  3.000
 8KH  H40  C29  H39  108.21  3.000
 8KH  H40  C29  H38  107.38  3.000
 8KH  H39  C29  H38  107.38  3.000
 8KH  H40  C29  C27  111.54  3.000
 8KH  H39  C29  C27  112.46  3.000
 8KH  H38  C29  C27  109.66  3.000
 8KH  H43  C28  H42  107.90  3.000
 8KH  H43  C28  H41  107.59  3.000
 8KH  H42  C28  H41  106.68  3.000
 8KH  H43  C28  C27  112.32  3.000
 8KH  H42  C28  C27  113.11  3.000
 8KH  H41  C28  C27  108.94  3.000
 8KH  N6   C31  O4   120.72  3.000
 8KH  O4   C31  C26  120.30  3.000
 8KH  N6   C31  C26  118.97  3.000
 8KH  C32  N6   C35  112.29  3.000
 8KH  C35  N6   C31  118.89  3.000
 8KH  C32  N6   C31  128.24  3.000
 8KH  H44  C35  C36  110.14  3.000
 8KH  H44  C35  C34  110.53  3.000
 8KH  C36  C35  C34  111.09  3.000
 8KH  H44  C35  N6   110.28  3.000
 8KH  C36  C35  N6   111.61  3.000
 8KH  C34  C35  N6   103.00  3.000
 8KH  H46  C34  H45  107.83  3.000
 8KH  H46  C34  C33  109.23  3.000
 8KH  H45  C34  C33  113.56  3.000
 8KH  H46  C34  C35  110.47  3.000
 8KH  H45  C34  C35  112.61  3.000
 8KH  C33  C34  C35  103.09  3.000
 8KH  H47  C33  C32  111.10  3.000
 8KH  H47  C33  O2   111.66  3.000
 8KH  C32  C33  O2   107.76  3.000
 8KH  H47  C33  C34  111.87  3.000
 8KH  C32  C33  C34  101.97  3.000
 8KH  O2   C33  C34  112.00  3.000
 8KH  H48  O2   C33  108.41  3.000
 8KH  H50  C32  H49  108.42  3.000
 8KH  H50  C32  C33  111.66  3.000
 8KH  H49  C32  C33  110.15  3.000
 8KH  H50  C32  N6   111.82  3.000
 8KH  H49  C32  N6   111.62  3.000
 8KH  C33  C32  N6   103.14  3.000
 8KH  N7   C36  O3   122.95  3.000
 8KH  O3   C36  C35  122.06  3.000
 8KH  N7   C36  C35  114.90  3.000
 8KH  H51  N7   C37  118.53  3.000
 8KH  H51  N7   C36  119.49  3.000
 8KH  C37  N7   C36  121.98  3.000
 8KH  H53  C37  H52  106.74  3.000
 8KH  H53  C37  C38  109.72  3.000
 8KH  H52  C37  C38  110.02  3.000
 8KH  H53  C37  N7   106.97  3.000
 8KH  H52  C37  N7   109.95  3.000
 8KH  C38  C37  N7   113.20  3.000
 8KH  C39  C38  C41  118.42  3.000
 8KH  C39  C38  C37  121.12  3.000
 8KH  C41  C38  C37  120.46  3.000
 8KH  H54  C41  C42  119.18  3.000
 8KH  H54  C41  C38  119.92  3.000
 8KH  C42  C41  C38  120.90  3.000
 8KH  H55  C42  C43  119.96  3.000
 8KH  H55  C42  C41  119.29  3.000
 8KH  C43  C42  C41  120.75  3.000
 8KH  C44  C43  C40  120.90  3.000
 8KH  C40  C43  C42  118.26  3.000
 8KH  C44  C43  C42  120.83  3.000
 8KH  H56  C40  C39  119.32  3.000
 8KH  H56  C40  C43  119.97  3.000
 8KH  C39  C40  C43  120.69  3.000
 8KH  H57  C39  C40  119.28  3.000
 8KH  H57  C39  C38  119.73  3.000
 8KH  C40  C39  C38  120.98  3.000
 8KH  C45  C44  S    109.23  3.000
 8KH  C45  C44  C43  129.99  3.000
 8KH  S    C44  C43  120.79  3.000
 8KH  C47  S    C44   89.50  3.000
 8KH  H58  C47  N8   124.04  3.000
 8KH  H58  C47  S    121.13  3.000
 8KH  N8   C47  S    114.83  3.000
 8KH  C45  N8   C47  111.73  3.000
 8KH  C46  C45  N8   118.91  3.000
 8KH  C46  C45  C44  126.37  3.000
 8KH  N8   C45  C44  114.71  3.000
 8KH  H61  C46  H60  107.56  3.000
 8KH  H61  C46  H59  108.33  3.000
 8KH  H60  C46  H59  107.34  3.000
 8KH  H61  C46  C45  111.83  3.000
 8KH  H60  C46  C45  111.45  3.000
 8KH  H59  C46  C45  110.15  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
 8KH  CONST_01   C16  C17  C18  C19     0.00   0.0  0
 8KH  CONST_02   C16  C49  C48  C19     0.00   0.0  0
 8KH  CONST_03   C49  C48  C19  C18     0.00   0.0  0
 8KH  CONST_04   C49  C16  C17  C18     0.00   0.0  0
 8KH  CONST_05   C15  C16  C17  C18   180.00   0.0  0
 8KH  CONST_06   C48  C19  C18  C17     0.00   0.0  0
 8KH  CONST_07   C48  C49  C16  C17     0.00   0.0  0
 8KH  CONST_10   C15  C16  C49  C48   180.00   0.0  0
 8KH  CONST_13   C51  C50  C15  C16   180.00   0.0  0
 8KH  CONST_14   C6   C14  C15  C16   180.00   0.0  0
 8KH  CONST_15   C5   C51  C50  C15     0.00   0.0  0
 8KH  CONST_16   C5   C6   C14  C15     0.00   0.0  0
 8KH  CONST_17   C51  C50  C15  C14     0.00   0.0  0
 8KH  CONST_18   C51  C5   C6   C14     0.00   0.0  0
 8KH  CONST_19   C50  C15  C14  C6      0.00   0.0  0
 8KH  CONST_20   C50  C51  C5   C6      0.00   0.0  0
 8KH  CONST_21   C43  C42  C41  C38     0.00   0.0  0
 8KH  CONST_22   C43  C40  C39  C38     0.00   0.0  0
 8KH  CONST_23   C44  C43  C42  C41   180.00   0.0  0
 8KH  CONST_24   C40  C43  C42  C41     0.00   0.0  0
 8KH  CONST_25   C40  C39  C38  C41     0.00   0.0  0
 8KH  CONST_26   C39  C38  C41  C42     0.00   0.0  0
 8KH  CONST_29   C39  C40  C43  C42     0.00   0.0  0
 8KH  CONST_30   C47  S    C44  C43   180.00   0.0  0
 8KH  CONST_31   N8   C45  C44  C43   180.00   0.0  0
 8KH  CONST_34   C44  C43  C40  C39   180.00   0.0  0
 8KH  CONST_35   N8   C47  S    C44     0.00   0.0  0
 8KH  CONST_36   C47  N8   C45  C44     0.00   0.0  0
 8KH  CONST_37   N8   C45  C44  S       0.00   0.0  0
 8KH  CONST_38   C45  N8   C47  S       0.00   0.0  0
 8KH  CONST_39   C45  C44  S    C47     0.00   0.0  0
 8KH  CONST_40   N1   C5   C6   C14   180.00   0.0  0
 8KH  CONST_41   N1   C5   C51  C50   180.00   0.0  0
 8KH  CONST_42   C9   N3   C10  C11     0.00   0.0  0
 8KH  CONST_43   C17  C18  C19  C20   180.00   0.0  0
 8KH  CONST_44   C49  C48  C19  C20   180.00   0.0  0
 8KH  CONST_45   N2   C6   C14  C15   180.00   0.0  0
 8KH  CONST_46   C51  C5   C6   N2    180.00   0.0  0
 8KH  CONST_47   N1   C5   C6   N2      0.00   0.0  0
 8KH  CONST_48   C42  C41  C38  C37   180.00   0.0  0
 8KH  CONST_49   C40  C39  C38  C37   180.00   0.0  0
 8KH  CONST_50   C46  C45  C44  C43     0.00   0.0  0
 8KH  CONST_51   C46  C45  C44  S     180.00   0.0  0
 8KH  CONST_52   C46  C45  N8   C47   180.00   0.0  0
 8KH  CONST_53   C9   N3   C10  O     180.00   0.0  0
 8KH  CONST_54   H2   C17  C18  C19   180.00   0.0  0
 8KH  CONST_55   H4   C49  C48  C19   180.00   0.0  0
 8KH  CONST_56   H3   C48  C19  C18   180.00   0.0  0
 8KH  CONST_57   H4   C49  C16  C17   180.00   0.0  0
 8KH  CONST_58   H1   C18  C19  C48   180.00   0.0  0
 8KH  CONST_59   H2   C17  C16  C49   180.00   0.0  0
 8KH  CONST_60   H1   C18  C17  C16   180.00   0.0  0
 8KH  CONST_61   H3   C48  C49  C16   180.00   0.0  0
 8KH  CONST_62   H10  C50  C15  C16     0.00   0.0  0
 8KH  CONST_63   H5   C14  C15  C16     0.00   0.0  0
 8KH  CONST_64   H2   C17  C16  C15     0.00   0.0  0
 8KH  CONST_65   H4   C49  C16  C15     0.00   0.0  0
 8KH  CONST_66   H11  C51  C50  C15   180.00   0.0  0
 8KH  CONST_67   H10  C50  C15  C14   180.00   0.0  0
 8KH  CONST_68   H11  C51  C5   C6    180.00   0.0  0
 8KH  CONST_69   H5   C14  C15  C50   180.00   0.0  0
 8KH  CONST_70   H10  C50  C51  C5    180.00   0.0  0
 8KH  CONST_71   H5   C14  C6   C5    180.00   0.0  0
 8KH  CONST_72   H11  C51  C5   N1      0.00   0.0  0
 8KH  CONST_73   H55  C42  C41  C38   180.00   0.0  0
 8KH  CONST_74   H56  C40  C39  C38   180.00   0.0  0
 8KH  CONST_75   H57  C39  C38  C41   180.00   0.0  0
 8KH  CONST_76   H56  C40  C43  C42   180.00   0.0  0
 8KH  CONST_77   H54  C41  C42  C43   180.00   0.0  0
 8KH  CONST_78   H57  C39  C40  C43   180.00   0.0  0
 8KH  CONST_79   H55  C42  C43  C40   180.00   0.0  0
 8KH  CONST_80   H54  C41  C38  C39   180.00   0.0  0
 8KH  CONST_81   H58  C47  S    C44   180.00   0.0  0
 8KH  CONST_82   H55  C42  C43  C44     0.00   0.0  0
 8KH  CONST_83   H56  C40  C43  C44     0.00   0.0  0
 8KH  CONST_84   H58  C47  N8   C45   180.00   0.0  0
 8KH  CONST_85   H62  N3   C10  C11   180.00   0.0  0
 8KH  CONST_86   C8   C7   N2   C6    180.00   0.0  0
 8KH  CONST_87   C32  N6   C31  C26     0.00   0.0  0
 8KH  CONST_88   C35  N6   C31  C26   180.00   0.0  0
 8KH  CONST_89   C32  N6   C31  O4    180.00   0.0  0
 8KH  CONST_90   C35  N6   C31  O4      0.00   0.0  0
 8KH  CONST_95   H62  N3   C10  O       0.00   0.0  0
 8KH  CONST_96   C21  N4   C20  C19   180.00   0.0  0
 8KH  CONST_97   O1   C7   N2   C6      0.00   0.0  0
 8KH  CONST_98   C37  N7   C36  C35   180.00   0.0  0
 8KH  CONST_99   H24  N4   C20  C19     0.00   0.0  0
 8KH  CONST_101  H51  N7   C36  C35     0.00   0.0  0
 8KH  CONST_102  C21  N4   C20  O6      0.00   0.0  0
 8KH  CONST_103  C26  N5   C25  C24   180.00   0.0  0
 8KH  CONST_104  C26  N5   C25  O5      0.00   0.0  0
 8KH  CONST_105  C37  N7   C36  O3      0.00   0.0  0
 8KH  CONST_106  H24  N4   C20  O6    180.00   0.0  0
 8KH  CONST_108  H33  N5   C25  C24     0.00   0.0  0
 8KH  CONST_109  H33  N5   C25  O5    180.00   0.0  0
 8KH  CONST_110  H51  N7   C36  O3    180.00   0.0  0
 8KH  Var_01     C2   N1   C5   C6   -152.24  30.0  2
 8KH  Var_02     C4   N1   C5   C6     68.87  30.0  2
 8KH  Var_03     C10  C11  C12  C8      1.10  30.0  1
 8KH  Var_04     C10  N3   C9   C8      0.06  30.0  1
 8KH  Var_05     N3   C9   C8   C12    -0.73  30.0  1
 8KH  Var_06     N3   C10  C11  C12    -1.66  30.0  1
 8KH  Var_07     C9   C8   C12  C11     0.14  30.0  1
 8KH  Var_08     C2   N1   C5   C51    24.12  30.0  2
 8KH  Var_09     C4   N1   C5   C51  -114.77  30.0  2
 8KH  Var_10     C1   C2   N1   C5    -91.05  30.0  1
 8KH  Var_11     C3   C4   N1   C5     90.05  30.0  1
 8KH  Var_12     N    C1   C2   N1    -52.74  30.0  1
 8KH  Var_13     N    C3   C4   N1     57.63  30.0  1
 8KH  Var_14     C3   C4   N1   C2    -52.17  30.0  1
 8KH  Var_15     C3   N    C1   C2     56.51  30.0  1
 8KH  Var_16     C4   N1   C2   C1     50.30  30.0  1
 8KH  Var_17     C4   C3   N    C1    -59.58  30.0  1
 8KH  Var_18     C33  C32  N6   C35    16.25  30.0  1
 8KH  Var_19     C11  C12  C8   C7   -174.14  30.0  1
 8KH  Var_20     N3   C9   C8   C7    173.92  30.0  1
 8KH  Var_21     O    C10  C11  C12   178.92  30.0  1
 8KH  Var_22     C9   C8   C12  C13  -176.71  30.0  1
 8KH  Var_23     C10  C11  C12  C13   178.01  30.0  1
 8KH  Var_24     C    N    C1   C2   -178.72  30.0  1
 8KH  Var_25     C    N    C3   C4    175.85  30.0  1
 8KH  Var_26     C33  C32  N6   C31  -154.76  30.0  1
 8KH  Var_27     H8   C11  C12  C8   -178.10  30.0  1
 8KH  Var_28     H62  N3   C9   C8   -179.18  30.0  1
 8KH  Var_29     H9   C9   C8   C12  -179.35  30.0  1
 8KH  Var_30     H9   C9   N3   C10   178.77  30.0  1
 8KH  Var_31     H8   C11  C10  N3    177.58  30.0  1
 8KH  Var_32     H12  C2   N1   C5     33.37  30.0  1
 8KH  Var_33     H13  C2   N1   C5    149.09  30.0  1
 8KH  Var_34     H16  C4   N1   C5   -149.48  30.0  1
 8KH  Var_35     H17  C4   N1   C5    -32.07  30.0  1
 8KH  Var_36     H14  C1   C2   N1     71.00  30.0  1
 8KH  Var_37     H15  C1   C2   N1   -172.39  30.0  1
 8KH  Var_38     H18  C3   C4   N1    177.35  30.0  1
 8KH  Var_39     H19  C3   C4   N1    -66.12  30.0  1
 8KH  Var_40     H16  C4   N1   C2     68.29  30.0  1
 8KH  Var_41     H17  C4   N1   C2   -174.29  30.0  1
 8KH  Var_42     H18  C3   N    C1   -179.22  30.0  1
 8KH  Var_43     H19  C3   N    C1     62.77  30.0  1
 8KH  Var_44     H12  C2   N1   C4    174.72  30.0  1
 8KH  Var_45     H13  C2   N1   C4    -69.57  30.0  1
 8KH  Var_46     H14  C1   N    C3    -66.87  30.0  1
 8KH  Var_47     H15  C1   N    C3    175.83  30.0  1
 8KH  Var_48     H16  C4   C3   N     -62.40  30.0  1
 8KH  Var_49     H17  C4   C3   N    -179.67  30.0  1
 8KH  Var_50     H12  C2   C1   N    -176.80  30.0  1
 8KH  Var_51     H13  C2   C1   N      66.63  30.0  1
 8KH  Var_52     H49  C32  N6   C35  -101.98  30.0  1
 8KH  Var_53     H50  C32  N6   C35   136.37  30.0  1
 8KH  Var_54     C18  C19  C20  O6   -148.87  30.0  2
 8KH  Var_55     C48  C19  C20  O6     28.71  30.0  2
 8KH  Var_56     N4   C20  C19  C18    30.78  30.0  2
 8KH  Var_57     N4   C20  C19  C48  -151.65  30.0  2
 8KH  Var_58     C12  C8   C7   N2   -135.81  30.0  2
 8KH  Var_59     C9   C8   C7   N2     50.00  30.0  2
 8KH  Var_60     C13  C12  C8   C7      9.02  30.0  1
 8KH  Var_61     C12  C8   C7   O1     46.38  30.0  2
 8KH  Var_62     C9   C8   C7   O1   -127.81  30.0  2
 8KH  Var_63     F    C13  C12  C8    -79.64  30.0  3
 8KH  Var_64     F1   C13  C12  C8     41.35  30.0  3
 8KH  Var_65     F2   C13  C12  C8    160.39  30.0  3
 8KH  Var_66     C11  C12  C13  F2    -16.52  30.0  3
 8KH  Var_67     C11  C12  C13  F1   -135.56  30.0  3
 8KH  Var_68     C11  C12  C13  F     103.45  30.0  3
 8KH  Var_69     C41  C38  C37  N7    -55.18  30.0  2
 8KH  Var_70     C39  C38  C37  N7    125.43  30.0  2
 8KH  Var_71     H9   C9   C8   C7     -4.71  30.0  1
 8KH  Var_72     H8   C11  C12  C13    -1.18  30.0  1
 8KH  Var_73     H8   C11  C10  O      -1.84  30.0  1
 8KH  Var_74     H21  C    N    C1     58.67  30.0  3
 8KH  Var_75     H22  C    N    C1    177.43  30.0  3
 8KH  Var_76     H23  C    N    C1    -61.90  30.0  3
 8KH  Var_77     H21  C    N    C3   -177.25  30.0  3
 8KH  Var_78     H22  C    N    C3    -58.49  30.0  3
 8KH  Var_79     H23  C    N    C3     62.18  30.0  3
 8KH  Var_80     H18  C3   N    C      56.21  30.0  1
 8KH  Var_81     H19  C3   N    C     -61.80  30.0  1
 8KH  Var_82     H14  C1   N    C      57.90  30.0  1
 8KH  Var_83     H15  C1   N    C     -59.40  30.0  1
 8KH  Var_84     H49  C32  N6   C31    87.01  30.0  1
 8KH  Var_85     H50  C32  N6   C31   -34.65  30.0  1
 8KH  Var_86     H52  C37  C38  C41  -178.63  30.0  2
 8KH  Var_87     H53  C37  C38  C41    64.22  30.0  2
 8KH  Var_88     H52  C37  C38  C39     1.98  30.0  2
 8KH  Var_89     H53  C37  C38  C39  -115.16  30.0  2
 8KH  Var_90     H59  C46  C45  C44   143.13  30.0  2
 8KH  Var_91     H60  C46  C45  C44   -97.83  30.0  2
 8KH  Var_92     H61  C46  C45  C44    22.60  30.0  2
 8KH  Var_93     H59  C46  C45  N8    -35.51  30.0  2
 8KH  Var_94     H60  C46  C45  N8     83.52  30.0  2
 8KH  Var_95     H61  C46  C45  N8   -156.04  30.0  2
 8KH  Var_96     C38  C37  N7   C36   -71.40  30.0  3
 8KH  Var_97     H51  N7   C37  C38   109.24  30.0  2
 8KH  Var_98     C22  C21  N4   C20   -92.65  30.0  2
 8KH  Var_99     C23  C22  C21  N4   -179.45  30.0  1
 8KH  Var_100    C24  C23  C22  C21   -71.52  30.0  2
 8KH  Var_101    C25  C24  C23  C22   -75.38  30.0  3
 8KH  Var_102    O5   C25  C24  C23   -78.97  30.0  3
 8KH  Var_103    N5   C25  C24  C23    99.42  30.0  3
 8KH  Var_104    H25  C21  N4   C20   146.06  30.0  2
 8KH  Var_105    H26  C21  N4   C20    31.00  30.0  2
 8KH  Var_106    H27  C22  C21  N4     57.10  30.0  1
 8KH  Var_107    H28  C22  C21  N4    -58.91  30.0  1
 8KH  Var_108    H29  C23  C22  C21   165.65  30.0  2
 8KH  Var_109    H30  C23  C22  C21    50.06  30.0  2
 8KH  Var_110    H31  C24  C23  C22    49.30  30.0  3
 8KH  Var_111    H32  C24  C23  C22   166.41  30.0  3
 8KH  Var_112    H24  N4   C21  C22    79.21  30.0  3
 8KH  Var_113    H25  C21  C22  C23   -59.10  30.0  3
 8KH  Var_114    H26  C21  C22  C23    58.49  30.0  3
 8KH  Var_115    H27  C22  C23  C24    51.46  30.0  3
 8KH  Var_116    H28  C22  C23  C24   168.17  30.0  3
 8KH  Var_117    H29  C23  C24  C25    47.94  30.0  2
 8KH  Var_118    H30  C23  C24  C25   162.71  30.0  2
 8KH  Var_119    H31  C24  C25  O5    156.67  30.0  1
 8KH  Var_120    H32  C24  C25  O5     40.43  30.0  1
 8KH  Var_121    H31  C24  C25  N5    -24.94  30.0  1
 8KH  Var_122    H32  C24  C25  N5   -141.19  30.0  1
 8KH  Var_123    H35  C30  C27  C26  -174.61  30.0  3
 8KH  Var_124    H36  C30  C27  C26   -55.46  30.0  3
 8KH  Var_125    H37  C30  C27  C26    65.96  30.0  3
 8KH  Var_126    H38  C29  C27  C26   175.70  30.0  3
 8KH  Var_127    H39  C29  C27  C26   -64.90  30.0  3
 8KH  Var_128    H40  C29  C27  C26    56.89  30.0  3
 8KH  Var_129    H41  C28  C27  C26  -176.42  30.0  3
 8KH  Var_130    H42  C28  C27  C26   -57.96  30.0  3
 8KH  Var_131    H43  C28  C27  C26    64.48  30.0  3
 8KH  Var_132    H38  C29  C27  C30    58.53  30.0  3
 8KH  Var_133    H39  C29  C27  C30   177.93  30.0  3
 8KH  Var_134    H40  C29  C27  C30   -60.28  30.0  3
 8KH  Var_135    H41  C28  C27  C30   -55.75  30.0  3
 8KH  Var_136    H42  C28  C27  C30    62.70  30.0  3
 8KH  Var_137    H43  C28  C27  C30  -174.85  30.0  3
 8KH  Var_138    H35  C30  C27  C29   -56.90  30.0  3
 8KH  Var_139    H36  C30  C27  C29    62.25  30.0  3
 8KH  Var_140    H37  C30  C27  C29  -176.32  30.0  3
 8KH  Var_141    H41  C28  C27  C29    62.29  30.0  3
 8KH  Var_142    H42  C28  C27  C29  -179.26  30.0  3
 8KH  Var_143    H43  C28  C27  C29   -56.81  30.0  3
 8KH  Var_144    H35  C30  C27  C28    61.42  30.0  3
 8KH  Var_145    H36  C30  C27  C28  -179.43  30.0  3
 8KH  Var_146    H37  C30  C27  C28   -58.01  30.0  3
 8KH  Var_147    H38  C29  C27  C28   -60.19  30.0  3
 8KH  Var_148    H39  C29  C27  C28    59.22  30.0  3
 8KH  Var_149    H40  C29  C27  C28  -179.00  30.0  3
 8KH  Var_150    H52  C37  N7   C36    52.09  30.0  3
 8KH  Var_151    H53  C37  N7   C36   167.63  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
 8KH  chir_01  C26  N5  C31  C27  positiv
 8KH  chir_02  C35  N6  C34  C36  negativ
 8KH  chir_03  C33  O2  C32  C34  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 8KH  plan-1   O6   0.020
 8KH  plan-1   C20  0.020
 8KH  plan-1   C19  0.020
 8KH  plan-1   N4   0.020
 8KH  plan-1   C21  0.020
 8KH  plan-1   H24  0.020
 8KH  plan-2   C24  0.020
 8KH  plan-2   C25  0.020
 8KH  plan-2   O5   0.020
 8KH  plan-2   N5   0.020
 8KH  plan-2   C26  0.020
 8KH  plan-2   H33  0.020
 8KH  plan-3   C11  0.020
 8KH  plan-3   C10  0.020
 8KH  plan-3   O    0.020
 8KH  plan-3   N3   0.020
 8KH  plan-3   C9   0.020
 8KH  plan-3   H62  0.020
 8KH  plan-4   C43  0.020
 8KH  plan-4   C44  0.020
 8KH  plan-4   S    0.020
 8KH  plan-4   C47  0.020
 8KH  plan-4   N8   0.020
 8KH  plan-4   C45  0.020
 8KH  plan-4   C46  0.020
 8KH  plan-4   H58  0.020
 8KH  plan-5   C20  0.020
 8KH  plan-5   C19  0.020
 8KH  plan-5   C18  0.020
 8KH  plan-5   C17  0.020
 8KH  plan-5   C48  0.020
 8KH  plan-5   C49  0.020
 8KH  plan-5   C16  0.020
 8KH  plan-5   C15  0.020
 8KH  plan-5   H1   0.020
 8KH  plan-5   H2   0.020
 8KH  plan-5   H3   0.020
 8KH  plan-5   H4   0.020
 8KH  plan-6   C16  0.020
 8KH  plan-6   C15  0.020
 8KH  plan-6   C14  0.020
 8KH  plan-6   C6   0.020
 8KH  plan-6   N2   0.020
 8KH  plan-6   C50  0.020
 8KH  plan-6   C51  0.020
 8KH  plan-6   C5   0.020
 8KH  plan-6   N1   0.020
 8KH  plan-6   H5   0.020
 8KH  plan-6   H10  0.020
 8KH  plan-6   H11  0.020
 8KH  plan-7   C6   0.020
 8KH  plan-7   N2   0.020
 8KH  plan-7   C7   0.020
 8KH  plan-7   O1   0.020
 8KH  plan-7   C8   0.020
 8KH  plan-7   H6   0.020
 8KH  plan-8   C37  0.020
 8KH  plan-8   C38  0.020
 8KH  plan-8   C41  0.020
 8KH  plan-8   C42  0.020
 8KH  plan-8   C43  0.020
 8KH  plan-8   C40  0.020
 8KH  plan-8   C39  0.020
 8KH  plan-8   C44  0.020
 8KH  plan-8   H54  0.020
 8KH  plan-8   H55  0.020
 8KH  plan-8   H56  0.020
 8KH  plan-8   H57  0.020
 8KH  plan-9   C26  0.020
 8KH  plan-9   C31  0.020
 8KH  plan-9   O4   0.020
 8KH  plan-9   N6   0.020
 8KH  plan-9   C35  0.020
 8KH  plan-9   C32  0.020
 8KH  plan-10  C35  0.020
 8KH  plan-10  C36  0.020
 8KH  plan-10  O3   0.020
 8KH  plan-10  N7   0.020
 8KH  plan-10  C37  0.020
 8KH  plan-10  H51  0.020

