# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug 21 14:49:49 2022
#   Inital geometry file: a 330 line input string
#   Ligand name: (4~{S})-4-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[3-[2-[2-[2-[2-[5-[(3~{a}~{S},4~{R},6~{a}~{R})-2-oxidanylidene-3,3~{a},4,6~{a}-tetrahydro-1~{H}-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3,3-dimethyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-6-methylsulfonyl-hexanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@H]1[SH]=C[C@@H]2NC(=O)N[C@H]12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)CC[S](C)(=O)=O)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
 Q5T  Q5T  "(4~{S})-4-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[3-[2-[2-[2-[2-[5-[(3~{a}~{S},4~{R},6~{a}~{R})-2-oxidanylidene-3,3~{a},4,6~{a}-tetrahydro-1~{H}-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3,3-dimethyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-6-methylsulfonyl-hexanamide"
  ligand  147  67  .  2022-09-15  2022-09-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Q5T
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
 Q5T  C11  C  CH2   0  -0.445  -16.0124  -30.3996  -11.3256
 Q5T  C12  C  CH2   0  -0.579  -17.2954  -30.9228  -10.7059
 Q5T  C13  C  C     0   0.500  -17.3152  -30.8094   -9.1951
 Q5T  C16  C  C     0   0.562  -17.4078  -32.2366  -13.8145
 Q5T  C4   C  CH3   0  -0.766  -14.8525  -28.0464  -17.0955
 Q5T  C6   C  CH2   0  -0.499  -14.6885  -29.8535  -13.3585
 Q5T  C5   C  CH2   0  -0.610  -14.5187  -29.7366  -14.8634
 Q5T  C8   C  CH1   0  -0.076  -16.0155  -30.4217  -12.8569
 Q5T  S1   S  S     0   1.181  -15.6675  -28.5665  -15.5997
 Q5T  O2   O  OS    0  -0.681  -16.8987  -29.2797  -15.9637
 Q5T  O3   O  OS    0  -0.674  -15.8046  -27.4044  -14.7234
 Q5T  N10  N  NH1   0  -0.638  -16.2287  -31.7620  -13.3744
 Q5T  N14  N  NH2   0  -0.833  -18.5424  -30.8502   -8.6481
 Q5T  O15  O  O     0  -0.375  -16.2980  -30.7012   -8.5269
 Q5T  O18  O  O     0  -0.464  -18.4176  -31.5620  -13.9402
 Q5T  C19  C  CH1   0  -0.172  -17.4333  -33.7318  -14.1435
 Q5T  C21  C  CH2   0  -0.480  -17.6705  -33.9735  -15.6359
 Q5T  C22  C  CH1   0  -0.264  -17.7465  -35.4572  -16.0167
 Q5T  C23  C  CH3   0  -0.614  -16.4417  -36.1927  -15.7262
 Q5T  C24  C  CH3   0  -0.631  -18.1426  -35.6065  -17.4814
 Q5T  N25  N  NH1   0  -0.614  -18.4864  -34.3469  -13.3676
 Q5T  C26  C  C     0   0.575  -18.2877  -34.9539  -12.1884
 Q5T  O27  O  O     0  -0.504  -17.1953  -35.0232  -11.6459
 Q5T  C28  C  CH1   0  -0.201  -19.5421  -35.5798  -11.5684
 Q5T  C29  C  CT    0  -0.103  -20.1801  -34.6927  -10.4687
 Q5T  C30  C  CH3   0  -0.637  -20.5371  -33.3340  -11.0753
 Q5T  C31  C  CH3   0  -0.656  -19.2577  -34.4782   -9.2662
 Q5T  C32  C  CH3   0  -0.639  -21.4783  -35.3573   -9.9984
 Q5T  N33  N  NH1   0  -0.587  -19.2138  -36.8927  -11.0694
 Q5T  C34  C  C     0   0.552  -18.7986  -37.8717  -11.8896
 Q5T  O35  O  O     0  -0.542  -18.7642  -37.7488  -13.1030
 Q5T  C36  C  CH1   0  -0.155  -18.3208  -39.1389  -11.1810
 Q5T  C37  C  CH2   0  -0.412  -16.8817  -38.9600  -10.6793
 Q5T  C38  C  CH3   0  -0.623  -15.8592  -38.5470  -11.7307
 Q5T  N39  N  NH1   0  -0.688  -18.4177  -40.2700  -12.0635
 Q5T  C40  C  C     0   0.537  -19.6049  -40.7304  -12.4917
 Q5T  O41  O  O     0  -0.366  -20.6629  -40.2400  -12.1242
 Q5T  C42  C  CH2   0  -0.598  -19.5412  -41.9141  -13.4316
 Q5T  C43  C  CH2   0  -0.148  -20.6091  -41.8208  -14.5074
 Q5T  O44  O  O2    0  -0.525  -20.4496  -42.9094  -15.3796
 Q5T  C45  C  CH2   0  -0.159  -21.3910  -42.9197  -16.4226
 Q5T  C46  C  CH2   0  -0.192  -21.0203  -43.9887  -17.4192
 Q5T  O47  O  O2    0  -0.534  -19.8096  -43.6335  -18.0404
 Q5T  C48  C  CH2   0  -0.203  -19.3464  -44.5544  -18.9952
 Q5T  C50  C  CH2   0  -0.185  -18.7359  -45.8131  -18.3959
 Q5T  O51  O  O2    0  -0.525  -17.7289  -45.5642  -17.4445
 Q5T  C52  C  CH2   0  -0.210  -16.4005  -45.6255  -17.8960
 Q5T  C53  C  CH2   0  -0.109  -15.9403  -44.4372  -18.7162
 Q5T  O54  O  O2    0  -0.421  -16.1219  -43.2652  -17.9617
 Q5T  C55  C  CH2   0  -0.192  -15.6008  -42.1000  -18.5454
 Q5T  C56  C  CH2   0  -0.304  -16.5220  -41.5026  -19.6109
 Q5T  N57  N  NH1   0  -0.562  -15.9605  -40.2905  -20.1597
 Q5T  C58  C  C     0   0.572  -16.0696  -39.0925  -19.5579
 Q5T  O59  O  O     0  -0.555  -16.7345  -38.9247  -18.5435
 Q5T  C60  C  CH2   0  -0.559  -15.2829  -37.9674  -20.1875
 Q5T  C61  C  CH2   0  -0.419  -14.0845  -37.5952  -19.3128
 Q5T  C62  C  CH2   0  -0.394  -13.1482  -36.5873  -19.9754
 Q5T  C63  C  CH2   0  -0.503  -13.7872  -35.2545  -20.3577
 Q5T  C69  C  CR15  0  -0.361  -14.4641  -34.5296  -19.2094
 Q5T  C74  C  C     0  -0.084  -15.0634  -33.1555  -19.5768
 Q5T  C77  C  C     0  -0.070  -14.7924  -32.1193  -18.4422
 Q5T  C79  C  CR15  0  -0.693  -14.2844  -32.8917  -17.2521
 Q5T  S81  S  S3    0   0.121  -13.3223  -34.1649  -17.8273
 Q5T  N82  N  NR15  0  -0.702  -16.4988  -33.1721  -19.6404
 Q5T  N83  N  NR15  0  -0.580  -16.0985  -31.5087  -18.2593
 Q5T  C84  C  CR5   0   0.603  -17.0907  -32.2190  -18.8664
 Q5T  O85  O  O     0  -0.531  -18.2916  -32.0273  -18.7567
 Q5T  H1   H  HCH2  0   0.247  -15.1567  -30.9746  -10.9613
 Q5T  H2   H  HCH2  0   0.265  -15.8490  -29.3657  -11.0104
 Q5T  H3   H  HCH2  0   0.229  -18.1622  -30.4049  -11.1243
 Q5T  H4   H  HCH2  0   0.287  -17.4293  -31.9814  -10.9516
 Q5T  H5   H  HCH3  0   0.312  -15.5410  -27.3916  -17.6275
 Q5T  H6   H  HCH3  0   0.238  -13.9431  -27.5079  -16.8393
 Q5T  H7   H  HCH3  0   0.277  -14.6133  -28.9119  -17.7101
 Q5T  H8   H  HCH2  0   0.284  -13.8715  -30.4856  -12.9982
 Q5T  H9   H  HCH2  0   0.277  -14.5305  -28.8757  -12.9006
 Q5T  H10  H  HCH2  0   0.300  -14.6718  -30.6834  -15.3810
 Q5T  H11  H  HCH2  0   0.352  -13.5145  -29.3767  -15.0960
 Q5T  H12  H  HCH1  0   0.271  -16.8397  -29.8031  -13.2135
 Q5T  H13  H  HNH1  0   0.375  -15.4787  -32.4233  -13.2354
 Q5T  H14  H  HNH2  0   0.346  -18.6562  -30.8545   -7.6476
 Q5T  H15  H  HNH2  0   0.401  -19.3686  -30.9691   -9.2084
 Q5T  H16  H  HCH1  0   0.247  -16.4923  -34.1993  -13.8493
 Q5T  H17  H  HCH2  0   0.248  -16.8615  -33.4936  -16.1992
 Q5T  H18  H  HCH2  0   0.267  -18.5985  -33.4734  -15.9312
 Q5T  H19  H  HCH1  0   0.211  -18.5332  -35.9240  -15.4159
 Q5T  H20  H  HCH3  0   0.217  -16.2297  -36.2464  -14.6575
 Q5T  H21  H  HCH3  0   0.253  -16.4793  -37.2167  -16.0997
 Q5T  H22  H  HCH3  0   0.178  -15.5976  -35.6918  -16.2050
 Q5T  H23  H  HCH3  0   0.247  -19.1073  -35.1363  -17.6820
 Q5T  H24  H  HCH3  0   0.234  -17.4090  -35.1470  -18.1449
 Q5T  H25  H  HCH3  0   0.198  -18.2202  -36.6578  -17.7589
 Q5T  H26  H  HNH1  0   0.412  -19.4157  -34.3410  -13.7595
 Q5T  H27  H  HCH1  0   0.305  -20.2985  -35.6943  -12.3523
 Q5T  H28  H  HCH3  0   0.271  -19.6585  -32.7637  -11.3772
 Q5T  H29  H  HCH3  0   0.226  -21.1819  -33.4424  -11.9502
 Q5T  H30  H  HCH3  0   0.209  -21.0764  -32.7337  -10.3410
 Q5T  H31  H  HCH3  0   0.231  -18.3315  -33.9759   -9.5408
 Q5T  H32  H  HCH3  0   0.232  -19.7663  -33.8524   -8.5317
 Q5T  H33  H  HCH3  0   0.183  -18.9963  -35.4097   -8.7599
 Q5T  H34  H  HCH3  0   0.237  -21.9812  -34.7113   -9.2771
 Q5T  H35  H  HCH3  0   0.228  -22.1641  -35.5240  -10.8318
 Q5T  H36  H  HCH3  0   0.234  -21.3069  -36.3168   -9.5094
 Q5T  H37  H  HNH1  0   0.417  -19.1778  -37.0454  -10.0740
 Q5T  H38  H  HCH1  0   0.268  -18.9545  -39.3142  -10.3055
 Q5T  H39  H  HCH2  0   0.218  -16.5800  -39.9012  -10.2133
 Q5T  H40  H  HCH2  0   0.171  -16.8949  -38.2207   -9.8764
 Q5T  H41  H  HCH3  0   0.270  -14.8619  -38.5428  -11.2917
 Q5T  H42  H  HCH3  0   0.198  -15.8304  -39.2268  -12.5837
 Q5T  H43  H  HCH3  0   0.222  -16.0499  -37.5451  -12.1120
 Q5T  H44  H  HNH1  0   0.379  -17.5711  -40.6807  -12.4228
 Q5T  H45  H  HCH2  0   0.276  -19.6884  -42.8242  -12.8417
 Q5T  H46  H  HCH2  0   0.224  -18.5554  -41.9915  -13.8947
 Q5T  H47  H  HCH2  0   0.234  -20.5125  -40.8718  -15.0543
 Q5T  H48  H  HCH2  0   0.206  -21.6066  -41.8249  -14.0509
 Q5T  H49  H  HCH2  0   0.212  -21.4346  -41.9431  -16.9256
 Q5T  H50  H  HCH2  0   0.249  -22.4013  -43.1274  -16.0433
 Q5T  H51  H  HCH2  0   0.233  -21.8308  -44.0736  -18.1567
 Q5T  H52  H  HCH2  0   0.188  -20.9535  -44.9580  -16.9083
 Q5T  H53  H  HCH2  0   0.267  -18.6186  -44.0234  -19.6123
 Q5T  H54  H  HCH2  0   0.208  -20.1567  -44.8713  -19.6677
 Q5T  H55  H  HCH2  0   0.189  -19.5130  -46.3931  -17.8884
 Q5T  H56  H  HCH2  0   0.244  -18.3704  -46.4391  -19.2210
 Q5T  H57  H  HCH2  0   0.224  -16.2210  -46.5309  -18.4918
 Q5T  H58  H  HCH2  0   0.239  -15.7811  -45.7009  -16.9989
 Q5T  H59  H  HCH2  0   0.094  -16.4721  -44.3988  -19.6756
 Q5T  H60  H  HCH2  0   0.155  -14.8785  -44.5914  -18.9573
 Q5T  H61  H  HCH2  0   0.216  -14.6080  -42.2787  -18.9804
 Q5T  H62  H  HCH2  0   0.295  -15.4757  -41.3728  -17.7400
 Q5T  H63  H  HCH2  0   0.272  -17.5022  -41.2920  -19.1812
 Q5T  H64  H  HCH2  0   0.281  -16.6723  -42.2026  -20.4331
 Q5T  H65  H  HNH1  0   0.409  -15.3625  -40.3731  -20.9652
 Q5T  H66  H  HCH2  0   0.213  -15.9532  -37.1116  -20.2984
 Q5T  H67  H  HCH2  0   0.209  -14.9350  -38.2347  -21.1888
 Q5T  H68  H  HCH2  0   0.246  -13.5090  -38.4981  -19.0917
 Q5T  H69  H  HCH2  0   0.169  -14.4378  -37.2208  -18.3484
 Q5T  H70  H  HCH2  0   0.213  -12.7264  -37.0331  -20.8798
 Q5T  H71  H  HCH2  0   0.284  -12.2977  -36.4098  -19.3097
 Q5T  H72  H  HCH2  0   0.223  -14.5445  -35.4051  -21.1330
 Q5T  H73  H  HCH2  0   0.293  -13.0322  -34.6017  -20.8047
 Q5T  H74  H  HCR5  0   0.343  -15.2366  -35.1494  -18.7524
 Q5T  H75  H  H     0   0.292  -14.6246  -32.8251  -20.5233
 Q5T  H76  H  H     0   0.261  -14.0890  -31.3571  -18.8034
 Q5T  H77  H  HCR5  0   0.251  -13.8430  -32.3506  -16.4197
 Q5T  H78  H  HNR5  0   0.379  -17.0010  -33.6213  -20.3881
 Q5T  H79  H  HNR5  0   0.404  -16.3173  -31.0110  -17.4064
 Q5T  H80  H  HSH1  0   0.272  -12.3000  -33.7578  -18.6688

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
 Q5T  C79  C77  single  1.507  0.020  1.507
 Q5T  C79  S81  double  1.696  0.020  1.696
 Q5T  C77  N83  single  1.453  0.020  1.453
 Q5T  C77  C74  single  1.560  0.020  1.560
 Q5T  N83  C84  single  1.363  0.020  1.363
 Q5T  S81  C69  single  1.829  0.020  1.829
 Q5T  C74  C69  single  1.544  0.020  1.544
 Q5T  C74  N82  single  1.437  0.020  1.437
 Q5T  C84  N82  single  1.363  0.020  1.363
 Q5T  C84  O85  double  1.221  0.020  1.221
 Q5T  C69  C63  single  1.517  0.020  1.517
 Q5T  C63  C62  single  1.527  0.020  1.527
 Q5T  C62  C61  single  1.527  0.020  1.527
 Q5T  C61  C60  single  1.530  0.020  1.530
 Q5T  C60  C58  single  1.510  0.020  1.510
 Q5T  C58  O59  double  1.224  0.020  1.224
 Q5T  C58  N57  single  1.345  0.020  1.345
 Q5T  N57  C56  single  1.444  0.020  1.444
 Q5T  C56  C55  single  1.530  0.020  1.530
 Q5T  C55  O54  single  1.404  0.020  1.404
 Q5T  C53  O54  single  1.406  0.020  1.406
 Q5T  C53  C52  single  1.515  0.020  1.515
 Q5T  C52  O51  single  1.404  0.020  1.404
 Q5T  C48  C50  single  1.522  0.020  1.522
 Q5T  C48  O47  single  1.405  0.020  1.405
 Q5T  C50  O51  single  1.407  0.020  1.407
 Q5T  O47  C46  single  1.406  0.020  1.406
 Q5T  C46  C45  single  1.508  0.020  1.508
 Q5T  C45  O44  single  1.405  0.020  1.405
 Q5T  O44  C43  single  1.404  0.020  1.404
 Q5T  C43  C42  single  1.519  0.020  1.519
 Q5T  C42  C40  single  1.513  0.020  1.513
 Q5T  O35  C34  double  1.220  0.020  1.220
 Q5T  C24  C22  single  1.525  0.020  1.525
 Q5T  C40  N39  single  1.343  0.020  1.343
 Q5T  C40  O41  double  1.223  0.020  1.223
 Q5T  N39  C36  single  1.438  0.020  1.438
 Q5T  C22  C23  single  1.526  0.020  1.526
 Q5T  C22  C21  single  1.534  0.020  1.534
 Q5T  C34  C36  single  1.528  0.020  1.528
 Q5T  C34  N33  single  1.343  0.020  1.343
 Q5T  C38  C37  single  1.524  0.020  1.524
 Q5T  C36  C37  single  1.535  0.020  1.535
 Q5T  C32  C29  single  1.532  0.020  1.532
 Q5T  C21  C19  single  1.530  0.020  1.530
 Q5T  C28  N33  single  1.442  0.020  1.442
 Q5T  C28  C29  single  1.550  0.020  1.550
 Q5T  C28  C26  single  1.533  0.020  1.533
 Q5T  N25  C26  single  1.341  0.020  1.341
 Q5T  N25  C19  single  1.445  0.020  1.445
 Q5T  C30  C29  single  1.530  0.020  1.530
 Q5T  C29  C31  single  1.531  0.020  1.531
 Q5T  C26  O27  double  1.222  0.020  1.222
 Q5T  C19  C16  single  1.531  0.020  1.531
 Q5T  O18  C16  double  1.221  0.020  1.221
 Q5T  C16  N10  single  1.345  0.020  1.345
 Q5T  C4   S1   single  1.781  0.020  1.781
 Q5T  N10  C8   single  1.452  0.020  1.452
 Q5T  C5   S1   single  1.798  0.020  1.798
 Q5T  C5   C6   single  1.519  0.020  1.519
 Q5T  O2   S1   double  1.469  0.020  1.469
 Q5T  S1   O3   double  1.462  0.020  1.462
 Q5T  C8   C6   single  1.528  0.020  1.528
 Q5T  C8   C11  single  1.531  0.020  1.531
 Q5T  C12  C11  single  1.518  0.020  1.518
 Q5T  C12  C13  single  1.515  0.020  1.515
 Q5T  C13  N14  single  1.344  0.020  1.344
 Q5T  C13  O15  double  1.222  0.020  1.222
 Q5T  C11  H1   single  0.939  0.020  1.096
 Q5T  C11  H2   single  0.939  0.020  1.096
 Q5T  C12  H3   single  0.939  0.020  1.096
 Q5T  C12  H4   single  0.939  0.020  1.096
 Q5T  C4   H5   single  0.939  0.020  1.096
 Q5T  C4   H6   single  0.939  0.020  1.096
 Q5T  C4   H7   single  0.939  0.020  1.096
 Q5T  C6   H8   single  0.939  0.020  1.096
 Q5T  C6   H9   single  0.939  0.020  1.096
 Q5T  C5   H10  single  0.939  0.020  1.096
 Q5T  C5   H11  single  0.939  0.020  1.096
 Q5T  C8   H12  single  0.939  0.020  1.096
 Q5T  N10  H13  single  0.868  0.020  1.013
 Q5T  N14  H14  single  0.868  0.020  1.013
 Q5T  N14  H15  single  0.868  0.020  1.013
 Q5T  C19  H16  single  0.939  0.020  1.096
 Q5T  C21  H17  single  0.939  0.020  1.096
 Q5T  C21  H18  single  0.939  0.020  1.096
 Q5T  C22  H19  single  0.939  0.020  1.096
 Q5T  C23  H20  single  0.939  0.020  1.096
 Q5T  C23  H21  single  0.939  0.020  1.096
 Q5T  C23  H22  single  0.939  0.020  1.096
 Q5T  C24  H23  single  0.939  0.020  1.096
 Q5T  C24  H24  single  0.939  0.020  1.096
 Q5T  C24  H25  single  0.939  0.020  1.096
 Q5T  N25  H26  single  0.868  0.020  1.013
 Q5T  C28  H27  single  0.939  0.020  1.096
 Q5T  C30  H28  single  0.939  0.020  1.096
 Q5T  C30  H29  single  0.939  0.020  1.096
 Q5T  C30  H30  single  0.939  0.020  1.096
 Q5T  C31  H31  single  0.939  0.020  1.096
 Q5T  C31  H32  single  0.939  0.020  1.096
 Q5T  C31  H33  single  0.939  0.020  1.096
 Q5T  C32  H34  single  0.939  0.020  1.096
 Q5T  C32  H35  single  0.939  0.020  1.096
 Q5T  C32  H36  single  0.939  0.020  1.096
 Q5T  N33  H37  single  0.868  0.020  1.013
 Q5T  C36  H38  single  0.939  0.020  1.096
 Q5T  C37  H39  single  0.939  0.020  1.096
 Q5T  C37  H40  single  0.939  0.020  1.096
 Q5T  C38  H41  single  0.939  0.020  1.096
 Q5T  C38  H42  single  0.939  0.020  1.096
 Q5T  C38  H43  single  0.939  0.020  1.096
 Q5T  N39  H44  single  0.868  0.020  1.013
 Q5T  C42  H45  single  0.939  0.020  1.096
 Q5T  C42  H46  single  0.939  0.020  1.096
 Q5T  C43  H47  single  0.939  0.020  1.096
 Q5T  C43  H48  single  0.939  0.020  1.096
 Q5T  C45  H49  single  0.939  0.020  1.096
 Q5T  C45  H50  single  0.939  0.020  1.096
 Q5T  C46  H51  single  0.939  0.020  1.096
 Q5T  C46  H52  single  0.939  0.020  1.096
 Q5T  C48  H53  single  0.939  0.020  1.096
 Q5T  C48  H54  single  0.939  0.020  1.096
 Q5T  C50  H55  single  0.939  0.020  1.096
 Q5T  C50  H56  single  0.939  0.020  1.096
 Q5T  C52  H57  single  0.939  0.020  1.096
 Q5T  C52  H58  single  0.939  0.020  1.096
 Q5T  C53  H59  single  0.939  0.020  1.096
 Q5T  C53  H60  single  0.939  0.020  1.096
 Q5T  C55  H61  single  0.939  0.020  1.096
 Q5T  C55  H62  single  0.939  0.020  1.096
 Q5T  C56  H63  single  0.939  0.020  1.096
 Q5T  C56  H64  single  0.939  0.020  1.096
 Q5T  N57  H65  single  0.868  0.020  1.013
 Q5T  C60  H66  single  0.939  0.020  1.096
 Q5T  C60  H67  single  0.939  0.020  1.096
 Q5T  C61  H68  single  0.939  0.020  1.096
 Q5T  C61  H69  single  0.939  0.020  1.096
 Q5T  C62  H70  single  0.939  0.020  1.096
 Q5T  C62  H71  single  0.939  0.020  1.096
 Q5T  C63  H72  single  0.939  0.020  1.096
 Q5T  C63  H73  single  0.939  0.020  1.096
 Q5T  C69  H74  single  0.939  0.020  1.096
 Q5T  C74  H75  single  0.939  0.020  1.096
 Q5T  C77  H76  single  0.939  0.020  1.096
 Q5T  C79  H77  single  0.930  0.020  1.086
 Q5T  N82  H78  single  0.868  0.020  1.013
 Q5T  N83  H79  single  0.868  0.020  1.013
 Q5T  S81  H80  single  1.170  0.020  1.366

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
 Q5T  H2   C11  H1   106.52  3.000
 Q5T  H2   C11  C8   107.59  3.000
 Q5T  H1   C11  C8   109.10  3.000
 Q5T  H2   C11  C12  109.55  3.000
 Q5T  H1   C11  C12  110.13  3.000
 Q5T  C8   C11  C12  113.67  3.000
 Q5T  H4   C12  H3   105.98  3.000
 Q5T  H4   C12  C13  107.12  3.000
 Q5T  H3   C12  C13  109.62  3.000
 Q5T  H4   C12  C11  110.19  3.000
 Q5T  H3   C12  C11  110.53  3.000
 Q5T  C13  C12  C11  113.10  3.000
 Q5T  O15  C13  N14  122.70  3.000
 Q5T  O15  C13  C12  122.75  3.000
 Q5T  N14  C13  C12  114.54  3.000
 Q5T  C19  C16  O18  120.24  3.000
 Q5T  O18  C16  N10  124.31  3.000
 Q5T  C19  C16  N10  115.44  3.000
 Q5T  H7   C4   H6   110.07  3.000
 Q5T  H7   C4   H5   109.96  3.000
 Q5T  H6   C4   H5   110.25  3.000
 Q5T  H7   C4   S1   110.04  3.000
 Q5T  H6   C4   S1   109.23  3.000
 Q5T  H5   C4   S1   107.25  3.000
 Q5T  H9   C6   H8   105.75  3.000
 Q5T  H9   C6   C8   108.73  3.000
 Q5T  H8   C6   C8   109.00  3.000
 Q5T  H9   C6   C5   109.31  3.000
 Q5T  H8   C6   C5   106.69  3.000
 Q5T  C8   C6   C5   116.80  3.000
 Q5T  H11  C5   H10  108.33  3.000
 Q5T  H11  C5   S1   106.62  3.000
 Q5T  H10  C5   S1   106.33  3.000
 Q5T  H11  C5   C6   109.83  3.000
 Q5T  H10  C5   C6   112.83  3.000
 Q5T  S1   C5   C6   112.61  3.000
 Q5T  H12  C8   N10  107.22  3.000
 Q5T  H12  C8   C6   109.76  3.000
 Q5T  N10  C8   C6   110.71  3.000
 Q5T  H12  C8   C11  108.68  3.000
 Q5T  C6   C8   C11  108.73  3.000
 Q5T  N10  C8   C11  111.71  3.000
 Q5T  O3   S1   O2   117.13  3.000
 Q5T  O3   S1   C5   109.38  3.000
 Q5T  O2   S1   C5   108.73  3.000
 Q5T  O3   S1   C4   108.32  3.000
 Q5T  O2   S1   C4   108.49  3.000
 Q5T  C5   S1   C4   103.98  3.000
 Q5T  H13  N10  C8   116.51  3.000
 Q5T  H13  N10  C16  117.72  3.000
 Q5T  C8   N10  C16  124.81  3.000
 Q5T  H15  N14  H14  117.41  3.000
 Q5T  H15  N14  C13  121.81  3.000
 Q5T  H14  N14  C13  120.50  3.000
 Q5T  H16  C19  N25  107.53  3.000
 Q5T  H16  C19  C21  109.20  3.000
 Q5T  N25  C19  C21  110.08  3.000
 Q5T  H16  C19  C16  110.25  3.000
 Q5T  N25  C19  C16  108.20  3.000
 Q5T  C21  C19  C16  111.49  3.000
 Q5T  H18  C21  H17  106.68  3.000
 Q5T  H18  C21  C22  109.44  3.000
 Q5T  H17  C21  C22  109.42  3.000
 Q5T  H18  C21  C19  108.80  3.000
 Q5T  H17  C21  C19  108.52  3.000
 Q5T  C22  C21  C19  113.74  3.000
 Q5T  H19  C22  C24  107.39  3.000
 Q5T  H19  C22  C23  107.74  3.000
 Q5T  C24  C22  C23  110.97  3.000
 Q5T  H19  C22  C21  108.18  3.000
 Q5T  C23  C22  C21  112.13  3.000
 Q5T  C24  C22  C21  110.25  3.000
 Q5T  H22  C23  H21  107.89  3.000
 Q5T  H22  C23  H20  107.57  3.000
 Q5T  H21  C23  H20  107.21  3.000
 Q5T  H22  C23  C22  110.88  3.000
 Q5T  H21  C23  C22  110.97  3.000
 Q5T  H20  C23  C22  112.12  3.000
 Q5T  H25  C24  H24  107.42  3.000
 Q5T  H25  C24  H23  107.80  3.000
 Q5T  H24  C24  H23  107.53  3.000
 Q5T  H25  C24  C22  110.94  3.000
 Q5T  H24  C24  C22  111.62  3.000
 Q5T  H23  C24  C22  111.34  3.000
 Q5T  H26  N25  C26  118.74  3.000
 Q5T  H26  N25  C19  117.40  3.000
 Q5T  C26  N25  C19  123.82  3.000
 Q5T  C28  C26  O27  121.94  3.000
 Q5T  O27  C26  N25  123.28  3.000
 Q5T  C28  C26  N25  114.78  3.000
 Q5T  H27  C28  N33  108.03  3.000
 Q5T  H27  C28  C29  106.46  3.000
 Q5T  N33  C28  C29  111.66  3.000
 Q5T  H27  C28  C26  108.56  3.000
 Q5T  C29  C28  C26  112.96  3.000
 Q5T  N33  C28  C26  108.98  3.000
 Q5T  C32  C29  C31  109.28  3.000
 Q5T  C31  C29  C30  109.12  3.000
 Q5T  C32  C29  C30  108.00  3.000
 Q5T  C31  C29  C28  112.93  3.000
 Q5T  C30  C29  C28  108.84  3.000
 Q5T  C32  C29  C28  108.55  3.000
 Q5T  H30  C30  H29  107.57  3.000
 Q5T  H30  C30  H28  107.28  3.000
 Q5T  H29  C30  H28  107.82  3.000
 Q5T  H30  C30  C29  109.70  3.000
 Q5T  H29  C30  C29  111.54  3.000
 Q5T  H28  C30  C29  112.72  3.000
 Q5T  H33  C31  H32  106.79  3.000
 Q5T  H33  C31  H31  107.87  3.000
 Q5T  H32  C31  H31  107.57  3.000
 Q5T  H33  C31  C29  112.89  3.000
 Q5T  H32  C31  C29  109.17  3.000
 Q5T  H31  C31  C29  112.28  3.000
 Q5T  H36  C32  H35  107.86  3.000
 Q5T  H36  C32  H34  107.28  3.000
 Q5T  H35  C32  H34  107.78  3.000
 Q5T  H36  C32  C29  112.71  3.000
 Q5T  H35  C32  C29  111.34  3.000
 Q5T  H34  C32  C29  109.67  3.000
 Q5T  H37  N33  C34  118.80  3.000
 Q5T  H37  N33  C28  119.20  3.000
 Q5T  C34  N33  C28  121.51  3.000
 Q5T  C36  C34  O35  122.39  3.000
 Q5T  C36  C34  N33  114.70  3.000
 Q5T  O35  C34  N33  122.87  3.000
 Q5T  H38  C36  N39  109.01  3.000
 Q5T  H38  C36  C37  107.46  3.000
 Q5T  N39  C36  C37  110.83  3.000
 Q5T  H38  C36  C34  108.82  3.000
 Q5T  C37  C36  C34  110.37  3.000
 Q5T  N39  C36  C34  110.28  3.000
 Q5T  H40  C37  H39  105.84  3.000
 Q5T  H40  C37  C38  109.40  3.000
 Q5T  H39  C37  C38  110.03  3.000
 Q5T  H40  C37  C36  107.95  3.000
 Q5T  H39  C37  C36  107.34  3.000
 Q5T  C38  C37  C36  115.81  3.000
 Q5T  H43  C38  H42  107.70  3.000
 Q5T  H43  C38  H41  107.33  3.000
 Q5T  H42  C38  H41  107.05  3.000
 Q5T  H43  C38  C37  111.93  3.000
 Q5T  H42  C38  C37  112.85  3.000
 Q5T  H41  C38  C37  109.71  3.000
 Q5T  H44  N39  C40  119.30  3.000
 Q5T  H44  N39  C36  118.88  3.000
 Q5T  C40  N39  C36  121.65  3.000
 Q5T  C42  C40  O41  122.48  3.000
 Q5T  O41  C40  N39  122.11  3.000
 Q5T  C42  C40  N39  115.40  3.000
 Q5T  H46  C42  H45  106.92  3.000
 Q5T  H46  C42  C43  109.80  3.000
 Q5T  H45  C42  C43  109.77  3.000
 Q5T  H46  C42  C40  110.92  3.000
 Q5T  H45  C42  C40  108.07  3.000
 Q5T  C43  C42  C40  111.25  3.000
 Q5T  H48  C43  H47  106.86  3.000
 Q5T  H48  C43  O44  111.03  3.000
 Q5T  H47  C43  O44  110.50  3.000
 Q5T  H48  C43  C42  110.14  3.000
 Q5T  H47  C43  C42  110.10  3.000
 Q5T  O44  C43  C42  108.21  3.000
 Q5T  C45  O44  C43  113.00  3.000
 Q5T  H50  C45  H49  106.82  3.000
 Q5T  H50  C45  C46  108.67  3.000
 Q5T  H49  C45  C46  109.70  3.000
 Q5T  H50  C45  O44  111.17  3.000
 Q5T  H49  C45  O44  111.08  3.000
 Q5T  C46  C45  O44  109.34  3.000
 Q5T  H52  C46  H51  106.79  3.000
 Q5T  H52  C46  O47  112.10  3.000
 Q5T  H51  C46  O47  110.97  3.000
 Q5T  H52  C46  C45  109.48  3.000
 Q5T  H51  C46  C45  108.48  3.000
 Q5T  O47  C46  C45  108.94  3.000
 Q5T  C48  O47  C46  114.74  3.000
 Q5T  H54  C48  H53  106.60  3.000
 Q5T  H54  C48  C50  107.34  3.000
 Q5T  H53  C48  C50  110.94  3.000
 Q5T  H54  C48  O47  111.19  3.000
 Q5T  H53  C48  O47  106.56  3.000
 Q5T  C50  C48  O47  114.00  3.000
 Q5T  H56  C50  H55  106.41  3.000
 Q5T  H56  C50  O51  111.75  3.000
 Q5T  H55  C50  O51  106.76  3.000
 Q5T  H56  C50  C48  108.00  3.000
 Q5T  H55  C50  C48  109.64  3.000
 Q5T  O51  C50  C48  114.01  3.000
 Q5T  C52  O51  C50  116.85  3.000
 Q5T  H58  C52  H57  107.20  3.000
 Q5T  H58  C52  C53  109.04  3.000
 Q5T  H57  C52  C53  107.64  3.000
 Q5T  H58  C52  O51  105.98  3.000
 Q5T  H57  C52  O51  111.40  3.000
 Q5T  C53  C52  O51  115.28  3.000
 Q5T  H60  C53  H59  106.33  3.000
 Q5T  H60  C53  O54  111.06  3.000
 Q5T  H59  C53  O54  112.18  3.000
 Q5T  H60  C53  C52  107.57  3.000
 Q5T  H59  C53  C52  110.69  3.000
 Q5T  O54  C53  C52  108.90  3.000
 Q5T  C55  O54  C53  114.89  3.000
 Q5T  H62  C55  H61  107.27  3.000
 Q5T  H62  C55  C56  108.81  3.000
 Q5T  H61  C55  C56  109.39  3.000
 Q5T  H62  C55  O54  106.77  3.000
 Q5T  H61  C55  O54  111.41  3.000
 Q5T  C56  C55  O54  112.97  3.000
 Q5T  H64  C56  H63  107.28  3.000
 Q5T  H64  C56  N57  107.81  3.000
 Q5T  H63  C56  N57  109.70  3.000
 Q5T  H64  C56  C55  110.95  3.000
 Q5T  H63  C56  C55  110.01  3.000
 Q5T  N57  C56  C55  111.00  3.000
 Q5T  H65  N57  C58  118.64  3.000
 Q5T  H65  N57  C56  117.79  3.000
 Q5T  C58  N57  C56  123.08  3.000
 Q5T  C60  C58  O59  121.74  3.000
 Q5T  O59  C58  N57  122.47  3.000
 Q5T  C60  C58  N57  115.76  3.000
 Q5T  H67  C60  H66  107.08  3.000
 Q5T  H67  C60  C61  109.51  3.000
 Q5T  H66  C60  C61  110.37  3.000
 Q5T  H67  C60  C58  111.43  3.000
 Q5T  H66  C60  C58  107.83  3.000
 Q5T  C61  C60  C58  110.55  3.000
 Q5T  H69  C61  H68  105.93  3.000
 Q5T  H69  C61  C62  110.79  3.000
 Q5T  H68  C61  C62  108.06  3.000
 Q5T  H69  C61  C60  109.55  3.000
 Q5T  H68  C61  C60  109.09  3.000
 Q5T  C62  C61  C60  113.14  3.000
 Q5T  H71  C62  H70  105.64  3.000
 Q5T  H71  C62  C63  109.63  3.000
 Q5T  H70  C62  C63  108.08  3.000
 Q5T  H71  C62  C61  108.64  3.000
 Q5T  H70  C62  C61  109.06  3.000
 Q5T  C63  C62  C61  115.35  3.000
 Q5T  H73  C63  H72  105.69  3.000
 Q5T  H73  C63  C69  109.40  3.000
 Q5T  H72  C63  C69  107.05  3.000
 Q5T  H73  C63  C62  109.54  3.000
 Q5T  H72  C63  C62  110.30  3.000
 Q5T  C69  C63  C62  114.47  3.000
 Q5T  H74  C69  S81  103.81  3.000
 Q5T  H74  C69  C74  109.30  3.000
 Q5T  S81  C69  C74  104.17  3.000
 Q5T  H74  C69  C63  111.20  3.000
 Q5T  C74  C69  C63  114.73  3.000
 Q5T  S81  C69  C63  112.87  3.000
 Q5T  H75  C74  N82  111.46  3.000
 Q5T  H75  C74  C77  111.03  3.000
 Q5T  N82  C74  C77  102.32  3.000
 Q5T  H75  C74  C69  108.60  3.000
 Q5T  N82  C74  C69  112.84  3.000
 Q5T  C77  C74  C69  110.53  3.000
 Q5T  H76  C77  N83  108.99  3.000
 Q5T  H76  C77  C79  113.55  3.000
 Q5T  N83  C77  C79  114.76  3.000
 Q5T  H76  C77  C74  109.45  3.000
 Q5T  N83  C77  C74  102.38  3.000
 Q5T  C79  C77  C74  107.01  3.000
 Q5T  H77  C79  S81  113.78  3.000
 Q5T  H77  C79  C77  119.13  3.000
 Q5T  S81  C79  C77  107.94  3.000
 Q5T  H80  S81  C79  113.82  3.000
 Q5T  H80  S81  C69   93.45  3.000
 Q5T  C79  S81  C69   92.97  3.000
 Q5T  H78  N82  C84  121.15  3.000
 Q5T  H78  N82  C74  122.44  3.000
 Q5T  C84  N82  C74  113.61  3.000
 Q5T  H79  N83  C84  118.34  3.000
 Q5T  H79  N83  C77  120.48  3.000
 Q5T  C84  N83  C77  112.28  3.000
 Q5T  O85  C84  N83  126.45  3.000
 Q5T  O85  C84  N82  126.01  3.000
 Q5T  N83  C84  N82  107.54  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
 Q5T  CONST_01  N83  C84  N82  C74     0.00   0.0  0
 Q5T  CONST_02  N82  C84  N83  C77     0.00   0.0  0
 Q5T  CONST_03  O85  C84  N82  C74   180.00   0.0  0
 Q5T  CONST_04  O85  C84  N83  C77   180.00   0.0  0
 Q5T  CONST_09  C19  C16  N10  C8    180.00   0.0  0
 Q5T  CONST_10  O18  C16  N10  C8      0.00   0.0  0
 Q5T  CONST_11  C28  C26  N25  C19   180.00   0.0  0
 Q5T  CONST_12  O27  C26  N25  C19     0.00   0.0  0
 Q5T  CONST_13  O35  C34  N33  C28     0.00   0.0  0
 Q5T  CONST_14  C36  C34  N33  C28   180.00   0.0  0
 Q5T  CONST_15  C42  C40  N39  C36   180.00   0.0  0
 Q5T  CONST_16  O41  C40  N39  C36     0.00   0.0  0
 Q5T  CONST_17  C60  C58  N57  C56   180.00   0.0  0
 Q5T  CONST_18  O59  C58  N57  C56     0.00   0.0  0
 Q5T  CONST_19  H14  N14  C13  C12   180.00   0.0  0
 Q5T  CONST_20  H15  N14  C13  C12     0.00   0.0  0
 Q5T  CONST_21  H14  N14  C13  O15     0.00   0.0  0
 Q5T  CONST_22  H15  N14  C13  O15   180.00   0.0  0
 Q5T  CONST_23  H13  N10  C16  O18   180.00   0.0  0
 Q5T  CONST_24  H13  N10  C16  C19     0.00   0.0  0
 Q5T  CONST_25  H26  N25  C26  O27   180.00   0.0  0
 Q5T  CONST_26  H26  N25  C26  C28     0.00   0.0  0
 Q5T  CONST_27  H37  N33  C34  O35   180.00   0.0  0
 Q5T  CONST_28  H37  N33  C34  C36     0.00   0.0  0
 Q5T  CONST_29  H44  N39  C40  O41   180.00   0.0  0
 Q5T  CONST_30  H44  N39  C40  C42     0.00   0.0  0
 Q5T  CONST_31  H65  N57  C58  O59   180.00   0.0  0
 Q5T  CONST_32  H65  N57  C58  C60     0.00   0.0  0
 Q5T  Var_01    C77  C79  S81  C69   -40.65  30.0  1
 Q5T  Var_02    H77  C79  S81  C69  -175.22  30.0  1
 Q5T  Var_03    H80  S81  C79  C77    54.45  30.0  1
 Q5T  Var_04    C69  C63  C62  C61    55.66  30.0  1
 Q5T  Var_05    H70  C62  C63  C69   177.98  30.0  3
 Q5T  Var_06    H71  C62  C63  C69   -67.34  30.0  3
 Q5T  Var_07    N14  C13  C12  C11   159.81  30.0  3
 Q5T  Var_08    O15  C13  C12  C11   -20.78  30.0  3
 Q5T  Var_09    C8   C11  C12  C13  -176.16  30.0  3
 Q5T  Var_10    C6   C5   S1   C4    155.14  30.0  1
 Q5T  Var_11    O2   S1   C5   C6    -89.41  30.0  3
 Q5T  Var_12    O3   S1   C5   C6     39.62  30.0  3
 Q5T  Var_13    S1   C5   C6   C8     64.72  30.0  1
 Q5T  Var_14    C24  C22  C21  C19   173.48  30.0  2
 Q5T  Var_15    C23  C22  C21  C19   -62.33  30.0  2
 Q5T  Var_16    C43  C42  C40  N39  -142.80  30.0  1
 Q5T  Var_17    O44  C43  C42  C40   177.05  30.0  2
 Q5T  Var_18    C43  C42  C40  O41    38.56  30.0  1
 Q5T  Var_19    C45  O44  C43  C42  -179.86  30.0  1
 Q5T  Var_20    C46  C45  O44  C43   171.43  30.0  2
 Q5T  Var_21    O47  C46  C45  O44   -66.34  30.0  1
 Q5T  Var_22    C48  O47  C46  C45   179.79  30.0  2
 Q5T  Var_23    C50  C48  O47  C46   -75.50  30.0  1
 Q5T  Var_24    O51  C50  C48  O47   -52.78  30.0  3
 Q5T  Var_25    C52  O51  C50  C48   -97.41  30.0  3
 Q5T  Var_26    C53  C52  O51  C50    75.44  30.0  1
 Q5T  Var_27    O54  C53  C52  O51    56.71  30.0  1
 Q5T  Var_28    C55  O54  C53  C52   173.37  30.0  3
 Q5T  Var_29    C56  C55  O54  C53    80.71  30.0  1
 Q5T  Var_30    N57  C56  C55  O54   178.64  30.0  1
 Q5T  Var_31    C58  N57  C56  C55   -81.88  30.0  2
 Q5T  Var_32    C61  C60  C58  N57  -107.70  30.0  2
 Q5T  Var_33    C62  C61  C60  C58   172.69  30.0  1
 Q5T  Var_34    C61  C60  C58  O59    70.46  30.0  2
 Q5T  Var_35    C63  C62  C61  C60    59.09  30.0  2
 Q5T  Var_36    H1   C11  C12  C13    61.08  30.0  3
 Q5T  Var_37    H2   C11  C12  C13   -55.77  30.0  3
 Q5T  Var_38    H10  C5   S1   C4    -80.80  30.0  1
 Q5T  Var_39    H11  C5   S1   C4     34.63  30.0  1
 Q5T  Var_40    H5   C4   S1   C5    175.59  30.0  3
 Q5T  Var_41    H6   C4   S1   C5    -64.93  30.0  3
 Q5T  Var_42    H7   C4   S1   C5     56.00  30.0  3
 Q5T  Var_43    H10  C5   C6   C8    -55.66  30.0  1
 Q5T  Var_44    H11  C5   C6   C8   -176.63  30.0  1
 Q5T  Var_45    H3   C12  C11  C8    -52.82  30.0  1
 Q5T  Var_46    H4   C12  C11  C8     63.98  30.0  1
 Q5T  Var_47    H8   C6   C5   S1   -173.12  30.0  3
 Q5T  Var_48    H9   C6   C5   S1    -59.21  30.0  3
 Q5T  Var_49    H5   C4   S1   O2     59.97  30.0  3
 Q5T  Var_50    H6   C4   S1   O2    179.46  30.0  3
 Q5T  Var_51    H7   C4   S1   O2    -59.61  30.0  3
 Q5T  Var_52    H10  C5   S1   O2     34.64  30.0  1
 Q5T  Var_53    H11  C5   S1   O2    150.07  30.0  1
 Q5T  Var_54    H5   C4   S1   O3    -68.14  30.0  3
 Q5T  Var_55    H6   C4   S1   O3     51.35  30.0  3
 Q5T  Var_56    H7   C4   S1   O3    172.28  30.0  3
 Q5T  Var_57    H10  C5   S1   O3    163.67  30.0  1
 Q5T  Var_58    H11  C5   S1   O3    -80.90  30.0  1
 Q5T  Var_59    H3   C12  C13  N14    35.97  30.0  1
 Q5T  Var_60    H4   C12  C13  N14   -78.59  30.0  1
 Q5T  Var_61    H3   C12  C13  O15  -144.62  30.0  1
 Q5T  Var_62    H4   C12  C13  O15   100.82  30.0  1
 Q5T  Var_63    H19  C22  C21  C19    56.33  30.0  2
 Q5T  Var_64    H23  C24  C22  C21   -58.77  30.0  3
 Q5T  Var_65    H24  C24  C22  C21    61.41  30.0  3
 Q5T  Var_66    H25  C24  C22  C21  -178.82  30.0  3
 Q5T  Var_67    H20  C23  C22  C21    66.15  30.0  3
 Q5T  Var_68    H21  C23  C22  C21  -174.00  30.0  3
 Q5T  Var_69    H22  C23  C22  C21   -54.11  30.0  3
 Q5T  Var_70    H23  C24  C22  C23   176.39  30.0  3
 Q5T  Var_71    H24  C24  C22  C23   -63.43  30.0  3
 Q5T  Var_72    H25  C24  C22  C23    56.33  30.0  3
 Q5T  Var_73    H17  C21  C22  C23    59.20  30.0  3
 Q5T  Var_74    H18  C21  C22  C23   175.75  30.0  3
 Q5T  Var_75    H20  C23  C22  C24  -170.08  30.0  3
 Q5T  Var_76    H21  C23  C22  C24   -50.22  30.0  3
 Q5T  Var_77    H22  C23  C22  C24    69.67  30.0  3
 Q5T  Var_78    H17  C21  C22  C24   -64.99  30.0  3
 Q5T  Var_79    H18  C21  C22  C24    51.57  30.0  3
 Q5T  Var_80    H34  C32  C29  C28  -175.80  30.0  3
 Q5T  Var_81    H35  C32  C29  C28   -56.60  30.0  3
 Q5T  Var_82    H36  C32  C29  C28    64.76  30.0  3
 Q5T  Var_83    H28  C30  C29  C28   -66.11  30.0  3
 Q5T  Var_84    H29  C30  C29  C28    55.34  30.0  3
 Q5T  Var_85    H30  C30  C29  C28   174.42  30.0  3
 Q5T  Var_86    H31  C31  C29  C28    61.04  30.0  3
 Q5T  Var_87    H32  C31  C29  C28  -179.76  30.0  3
 Q5T  Var_88    H33  C31  C29  C28   -61.16  30.0  3
 Q5T  Var_89    H34  C32  C29  C30   -57.95  30.0  3
 Q5T  Var_90    H35  C32  C29  C30    61.26  30.0  3
 Q5T  Var_91    H36  C32  C29  C30  -177.39  30.0  3
 Q5T  Var_92    H31  C31  C29  C30   -60.14  30.0  3
 Q5T  Var_93    H32  C31  C29  C30    59.06  30.0  3
 Q5T  Var_94    H33  C31  C29  C30   177.66  30.0  3
 Q5T  Var_95    H34  C32  C29  C31    60.65  30.0  3
 Q5T  Var_96    H35  C32  C29  C31   179.85  30.0  3
 Q5T  Var_97    H36  C32  C29  C31   -58.79  30.0  3
 Q5T  Var_98    H28  C30  C29  C31    57.52  30.0  3
 Q5T  Var_99    H29  C30  C29  C31   178.98  30.0  3
 Q5T  Var_100   H30  C30  C29  C31   -61.94  30.0  3
 Q5T  Var_101   H28  C30  C29  C32   176.22  30.0  3
 Q5T  Var_102   H29  C30  C29  C32   -62.33  30.0  3
 Q5T  Var_103   H30  C30  C29  C32    56.75  30.0  3
 Q5T  Var_104   H31  C31  C29  C32  -178.03  30.0  3
 Q5T  Var_105   H32  C31  C29  C32   -58.84  30.0  3
 Q5T  Var_106   H33  C31  C29  C32    59.77  30.0  3
 Q5T  Var_107   H41  C38  C37  C36  -174.55  30.0  3
 Q5T  Var_108   H42  C38  C37  C36   -55.28  30.0  3
 Q5T  Var_109   H43  C38  C37  C36    66.41  30.0  3
 Q5T  Var_110   H45  C42  C40  N39    96.63  30.0  1
 Q5T  Var_111   H46  C42  C40  N39   -20.28  30.0  1
 Q5T  Var_112   H47  C43  C42  C40    56.18  30.0  2
 Q5T  Var_113   H48  C43  C42  C40   -61.41  30.0  2
 Q5T  Var_114   H45  C42  C40  O41   -82.01  30.0  1
 Q5T  Var_115   H46  C42  C40  O41   161.09  30.0  1
 Q5T  Var_116   H49  C45  O44  C43    50.22  30.0  2
 Q5T  Var_117   H50  C45  O44  C43   -68.59  30.0  2
 Q5T  Var_118   H51  C46  C45  O44   172.75  30.0  1
 Q5T  Var_119   H52  C46  C45  O44    56.56  30.0  1
 Q5T  Var_120   H45  C42  C43  O44   -63.39  30.0  3
 Q5T  Var_121   H46  C42  C43  O44    53.88  30.0  3
 Q5T  Var_122   H47  C43  O44  C45   -59.24  30.0  3
 Q5T  Var_123   H48  C43  O44  C45    59.15  30.0  3
 Q5T  Var_124   H53  C48  O47  C46   161.78  30.0  1
 Q5T  Var_125   H54  C48  O47  C46    46.00  30.0  1
 Q5T  Var_126   H55  C50  C48  O47    66.83  30.0  3
 Q5T  Var_127   H56  C50  C48  O47  -177.61  30.0  3
 Q5T  Var_128   H49  C45  C46  O47    55.71  30.0  3
 Q5T  Var_129   H50  C45  C46  O47   172.16  30.0  3
 Q5T  Var_130   H51  C46  O47  C48   -60.83  30.0  3
 Q5T  Var_131   H52  C46  O47  C48    58.48  30.0  3
 Q5T  Var_132   H57  C52  O51  C50   -47.59  30.0  1
 Q5T  Var_133   H58  C52  O51  C50  -163.86  30.0  1
 Q5T  Var_134   H59  C53  C52  O51   -67.06  30.0  1
 Q5T  Var_135   H60  C53  C52  O51   177.17  30.0  1
 Q5T  Var_136   H53  C48  C50  O51    67.51  30.0  1
 Q5T  Var_137   H54  C48  C50  O51  -176.39  30.0  1
 Q5T  Var_138   H55  C50  O51  C52   141.37  30.0  2
 Q5T  Var_139   H56  C50  O51  C52    25.40  30.0  2
 Q5T  Var_140   H61  C55  O54  C53   -42.90  30.0  1
 Q5T  Var_141   H62  C55  O54  C53  -159.71  30.0  1
 Q5T  Var_142   H63  C56  C55  O54    57.04  30.0  1
 Q5T  Var_143   H64  C56  C55  O54   -61.52  30.0  1
 Q5T  Var_144   H57  C52  C53  O54  -178.28  30.0  3
 Q5T  Var_145   H58  C52  C53  O54   -62.31  30.0  3
 Q5T  Var_146   H65  N57  C56  C55    90.03  30.0  2
 Q5T  Var_147   H59  C53  O54  C55   -63.75  30.0  2
 Q5T  Var_148   H60  C53  O54  C55    55.09  30.0  2
 Q5T  Var_149   H66  C60  C58  N57   131.56  30.0  2
 Q5T  Var_150   H67  C60  C58  N57    14.32  30.0  2
 Q5T  Var_151   H61  C55  C56  N57   -56.64  30.0  3
 Q5T  Var_152   H62  C55  C56  N57    60.25  30.0  3
 Q5T  Var_153   H68  C61  C60  C58    52.38  30.0  1
 Q5T  Var_154   H69  C61  C60  C58   -63.16  30.0  1
 Q5T  Var_155   H63  C56  N57  C58    39.91  30.0  3
 Q5T  Var_156   H64  C56  N57  C58   156.43  30.0  3
 Q5T  Var_157   H66  C60  C58  O59   -50.27  30.0  2
 Q5T  Var_158   H67  C60  C58  O59  -167.51  30.0  2
 Q5T  Var_159   H70  C62  C61  C60   -62.72  30.0  2
 Q5T  Var_160   H71  C62  C61  C60  -177.40  30.0  2
 Q5T  Var_161   H72  C63  C62  C61   -65.14  30.0  1
 Q5T  Var_162   H73  C63  C62  C61   178.94  30.0  1
 Q5T  Var_163   H66  C60  C61  C62   -68.10  30.0  3
 Q5T  Var_164   H67  C60  C61  C62    49.55  30.0  3
 Q5T  Var_165   H68  C61  C62  C63   179.98  30.0  3
 Q5T  Var_166   H69  C61  C62  C63   -64.38  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
 Q5T  chir_01  C8   N10  C6   C11  positiv
 Q5T  chir_02  C19  N25  C16  C21  positiv
 Q5T  chir_03  C28  N33  C26  C29  positiv
 Q5T  chir_04  C36  N39  C37  C34  negativ
 Q5T  chir_05  C69  S81  C74  C63  negativ
 Q5T  chir_06  C74  N82  C77  C69  negativ
 Q5T  chir_07  C77  N83  C79  C74  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
 Q5T  plan-1  C12  0.020
 Q5T  plan-1  C13  0.020
 Q5T  plan-1  N14  0.020
 Q5T  plan-1  O15  0.020
 Q5T  plan-1  H14  0.020
 Q5T  plan-1  H15  0.020
 Q5T  plan-2  C74  0.020
 Q5T  plan-2  C77  0.020
 Q5T  plan-2  N82  0.020
 Q5T  plan-2  N83  0.020
 Q5T  plan-2  C84  0.020
 Q5T  plan-2  O85  0.020
 Q5T  plan-2  H78  0.020
 Q5T  plan-2  H79  0.020
 Q5T  plan-3  C16  0.020
 Q5T  plan-3  C8   0.020
 Q5T  plan-3  N10  0.020
 Q5T  plan-3  O18  0.020
 Q5T  plan-3  C19  0.020
 Q5T  plan-3  H13  0.020
 Q5T  plan-4  C19  0.020
 Q5T  plan-4  N25  0.020
 Q5T  plan-4  C26  0.020
 Q5T  plan-4  O27  0.020
 Q5T  plan-4  C28  0.020
 Q5T  plan-4  H26  0.020
 Q5T  plan-5  C28  0.020
 Q5T  plan-5  N33  0.020
 Q5T  plan-5  C34  0.020
 Q5T  plan-5  O35  0.020
 Q5T  plan-5  C36  0.020
 Q5T  plan-5  H37  0.020
 Q5T  plan-6  C36  0.020
 Q5T  plan-6  N39  0.020
 Q5T  plan-6  C40  0.020
 Q5T  plan-6  O41  0.020
 Q5T  plan-6  C42  0.020
 Q5T  plan-6  H44  0.020
 Q5T  plan-7  C56  0.020
 Q5T  plan-7  N57  0.020
 Q5T  plan-7  C58  0.020
 Q5T  plan-7  O59  0.020
 Q5T  plan-7  C60  0.020
 Q5T  plan-7  H65  0.020

