# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  8 20:22:52 2022
#   Inital geometry file: a 281 line input string
#   Ligand name: N,N-dimethyl-L-valyl-L-leucyl-N-[(3S)-6-{(2S)-2-[(1H-indol-3-yl)methyl]-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}-6-oxo-1-phenylhexan-3-yl]-L-leucinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC1=CC(=O)N([C@H]1Cc2c[nH]c3ccccc23)C(=O)CC[C@H](CCc4ccccc4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(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
 83K  83K  "N,N-dimethyl-L-valyl-L-leucyl-N-[(3S)-6-{(2S)-2-[(1H-indol-3-yl)methyl]-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}-6-oxo-1-phenylhexan-3-yl]-L-leucinamide"
  ligand  121  57  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_83K
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
 83K  N5   N  NT    0  -0.445  57.9436  11.3359  47.6042
 83K  C39  C  CH1   0  -0.189  58.7335  11.5712  46.4018
 83K  C38  C  C     0   0.563  58.2575  10.7029  45.2382
 83K  O5   O  O     0  -0.488  58.8486  10.6560  44.1670
 83K  C40  C  CH1   0  -0.240  60.2736  11.5921  46.5850
 83K  C44  C  CH3   0  -0.543  58.3187  10.1836  48.3999
 83K  C43  C  CH3   0  -0.523  57.8071  12.5214  48.4254
 83K  C42  C  CH3   0  -0.670  60.9710  10.2394  46.4488
 83K  C41  C  CH3   0  -0.654  60.9327  12.6223  45.6701
 83K  N4   N  NH1   0  -0.644  57.1039  10.0527  45.4483
 83K  C33  C  CH1   0  -0.197  56.4035   9.3906  44.3843
 83K  C32  C  C     0   0.592  56.0105  10.4123  43.3154
 83K  O4   O  O     0  -0.495  55.6783  11.5535  43.6132
 83K  C34  C  CH2   0  -0.456  55.1519   8.7074  44.9367
 83K  C35  C  CH1   0  -0.236  55.4224   7.5816  45.9384
 83K  C37  C  CH3   0  -0.659  56.1743   6.4175  45.3018
 83K  C36  C  CH3   0  -0.649  54.1016   7.1033  46.5331
 83K  N3   N  NH1   0  -0.621  56.0371   9.9645  42.0543
 83K  C27  C  CH1   0  -0.258  55.7560  10.8005  40.9018
 83K  C26  C  C     0   0.594  54.2902  10.6182  40.4866
 83K  O3   O  O     0  -0.483  53.9521   9.7899  39.6557
 83K  C28  C  CH2   0  -0.419  56.7115  10.4867  39.7588
 83K  C29  C  CH1   0  -0.232  58.1924  10.6843  40.0906
 83K  C31  C  CH3   0  -0.650  59.0315  10.3444  38.8621
 83K  C30  C  CH3   0  -0.666  58.5007  12.0997  40.5694
 83K  N2   N  NH1   0  -0.645  53.4378  11.4324  41.1310
 83K  C17  C  CH1   0  -0.099  51.9935  11.4065  40.9758
 83K  C18  C  CH2   0  -0.422  51.3182  10.8702  42.2361
 83K  C19  C  CH2   0  -0.514  51.7174   9.4335  42.5784
 83K  C20  C  CR6   0   0.141  50.9860   8.9438  43.7978
 83K  C25  C  CR16  0  -0.303  51.3669   9.3729  45.0681
 83K  C24  C  CR16  0  -0.239  50.6665   8.9747  46.1979
 83K  C23  C  CR16  0  -0.275  49.5691   8.1314  46.0755
 83K  C22  C  CR16  0  -0.237  49.1818   7.6921  44.8165
 83K  C21  C  CR16  0  -0.323  49.8850   8.0981  43.6887
 83K  C16  C  CH2   0  -0.425  51.4697  12.7714  40.5075
 83K  C15  C  CH2   0  -0.594  51.7264  13.9645  41.4294
 83K  C14  C  C     0   0.579  50.7419  14.0908  42.5691
 83K  O2   O  O     0  -0.432  49.6318  13.6046  42.5242
 83K  N1   N  NR15  0  -0.702  53.9746  12.2214  45.9398
 83K  C2   C  CR15  0  -0.489  52.0155  16.2736  45.2048
 83K  C4   C  CR15  0  -0.143  50.3548  14.6258  44.9411
 83K  C5   C  CH2   0  -0.545  50.4322  13.2220  45.5575
 83K  C6   C  CR5   0  -0.005  51.8035  12.7904  45.9677
 83K  C8   C  CR56  0   0.333  53.5343  11.9168  47.1922
 83K  N    N  NR5   0  -0.590  51.1347  14.7609  43.7175
 83K  C3   C  CR5   0   0.549  52.1304  15.7439  43.8579
 83K  O1   O  O     0  -0.445  52.9068  16.0847  42.9925
 83K  C1   C  CR5   0   0.407  50.9980  15.6505  45.8215
 83K  O    O  O2    0  -0.424  50.5247  15.7639  47.0389
 83K  C    C  CH3   0  -0.436  51.1887  16.6759  47.9085
 83K  C9   C  CR56  0   0.036  52.1682  12.2757  47.2549
 83K  C10  C  CR16  0  -0.367  51.4647  12.0549  48.4454
 83K  C11  C  CR16  0  -0.266  52.1231  11.4855  49.5175
 83K  C12  C  CR16  0  -0.287  53.4802  11.1300  49.4301
 83K  C13  C  CR16  0  -0.311  54.2032  11.3418  48.2725
 83K  C7   C  CR15  0  -0.092  52.9403  12.7254  45.2070
 83K  H7   H  HCH1  0   0.276  58.4522  12.5803  46.0735
 83K  H15  H  HCH1  0   0.235  60.4356  11.9394  47.6122
 83K  H9   H  HCH3  0   0.244  57.5588  10.0213  49.1660
 83K  H10  H  HCH3  0   0.238  58.3592   9.2838  47.7857
 83K  H11  H  HCH3  0   0.215  59.2839  10.2915  48.9122
 83K  H14  H  HCH3  0   0.237  57.4030  13.3436  47.8338
 83K  H12  H  HCH3  0   0.235  57.1078  12.3231  49.2385
 83K  H13  H  HCH3  0   0.209  58.7513  12.8572  48.8769
 83K  H18  H  HCH3  0   0.227  62.0135  10.3316  46.7578
 83K  H16  H  HCH3  0   0.233  60.5193   9.4659  47.0683
 83K  H17  H  HCH3  0   0.225  60.9652   9.8874  45.4181
 83K  H20  H  HCH3  0   0.223  61.9983  12.7052  45.8908
 83K  H21  H  HCH3  0   0.225  60.8302  12.3476  44.6208
 83K  H19  H  HCH3  0   0.223  60.4915  13.6119  45.8032
 83K  H22  H  HNH1  0   0.422  56.6286  10.2630  46.3158
 83K  H23  H  HCH1  0   0.275  57.0593   8.6438  43.9282
 83K  H24  H  HCH2  0   0.248  54.5217   9.4687  45.4075
 83K  H25  H  HCH2  0   0.251  54.5732   8.3054  44.0991
 83K  H26  H  HCH1  0   0.225  56.0327   7.9752  46.7594
 83K  H27  H  HCH3  0   0.231  56.3100   5.6076  46.0199
 83K  H28  H  HCH3  0   0.216  55.6176   6.0172  44.4511
 83K  H29  H  HCH3  0   0.230  57.1654   6.7040  44.9476
 83K  H30  H  HCH3  0   0.226  53.5648   7.9182  47.0216
 83K  H31  H  HCH3  0   0.214  53.4489   6.6964  45.7570
 83K  H32  H  HCH3  0   0.228  54.2671   6.3189  47.2732
 83K  H3   H  HNH1  0   0.409  56.3213   9.0113  41.8808
 83K  H33  H  HCH1  0   0.281  55.8983  11.8361  41.2144
 83K  H34  H  HCH2  0   0.237  56.4484  11.1323  38.9149
 83K  H35  H  HCH2  0   0.238  56.5483   9.4594  39.4209
 83K  H36  H  HCH1  0   0.220  58.4679   9.9884  40.8907
 83K  H37  H  HCH3  0   0.227  60.0978  10.4290  39.0768
 83K  H38  H  HCH3  0   0.224  58.8415   9.3274  38.5147
 83K  H39  H  HCH3  0   0.214  58.8044  11.0235  38.0369
 83K  H40  H  HCH3  0   0.228  58.0314  12.3292  41.5271
 83K  H41  H  HCH3  0   0.230  59.5752  12.2379  40.6994
 83K  H42  H  HCH3  0   0.215  58.1574  12.8408  39.8432
 83K  H43  H  HNH1  0   0.405  53.8208  12.0217  41.8555
 83K  H44  H  HCH1  0   0.256  51.7878  10.7053  40.1652
 83K  H45  H  HCH2  0   0.234  51.5507  11.5102  43.0917
 83K  H46  H  HCH2  0   0.237  50.2363  10.9194  42.0958
 83K  H47  H  HCH2  0   0.239  51.5011   8.7816  41.7281
 83K  H48  H  HCH2  0   0.246  52.7957   9.3808  42.7511
 83K  H49  H  HCR6  0   0.262  52.2194  10.0324  45.1750
 83K  H50  H  HCR6  0   0.248  50.9814   9.3242  47.1734
 83K  H51  H  HCR6  0   0.248  49.0216   7.8169  46.9548
 83K  H52  H  HCR6  0   0.248  48.3306   7.0315  44.7102
 83K  H53  H  HCR6  0   0.242  49.5739   7.7523  42.7094
 83K  H54  H  HCH2  0   0.243  50.4038  12.6796  40.2951
 83K  H55  H  HCH2  0   0.248  51.9527  12.9889  39.5527
 83K  H56  H  HCH2  0   0.266  52.7494  13.9610  41.8026
 83K  H57  H  HCH2  0   0.296  51.6500  14.8844  40.8416
 83K  H2   H  HCR5  0   0.292  52.6672  17.0446  45.5853
 83K  H4   H  HCR5  0   0.306  49.3075  14.8842  44.7601
 83K  H5   H  HCH2  0   0.271  49.7733  13.2155  46.4277
 83K  H6   H  HCH2  0   0.274  49.9894  12.5108  44.8568
 83K  H58  H  HCH3  0   0.268  50.6761  16.6232  48.8643
 83K  H59  H  HCH3  0   0.244  52.2348  16.3938  48.0392
 83K  H60  H  HCH3  0   0.244  51.1340  17.6945  47.5209
 83K  H61  H  HCR6  0   0.240  50.4164  12.3170  48.5269
 83K  H62  H  HCR6  0   0.242  51.5885  11.3066  50.4416
 83K  H63  H  HCR6  0   0.245  53.9680  10.6824  50.2865
 83K  H64  H  HCR6  0   0.267  55.2499  11.0705  48.2039
 83K  H65  H  HCR5  0   0.281  53.1056  12.9819  44.1739
 83K  H1   H  HNR5  0   0.405  54.8803  12.0141  45.5420

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
 83K  C31  C29  single    1.526  0.020  1.526
 83K  C29  C28  single    1.530  0.020  1.530
 83K  C29  C30  single    1.526  0.020  1.526
 83K  C28  C27  single    1.522  0.020  1.522
 83K  C16  C15  single    1.529  0.020  1.529
 83K  C16  C17  single    1.535  0.020  1.535
 83K  O3   C26  double    1.221  0.020  1.221
 83K  O2   C14  double    1.213  0.020  1.213
 83K  C15  C14  single    1.511  0.020  1.511
 83K  C26  C27  single    1.534  0.020  1.534
 83K  C26  N2   single    1.343  0.020  1.343
 83K  C17  N2   single    1.453  0.020  1.453
 83K  C17  C18  single    1.527  0.020  1.527
 83K  C14  N    single    1.386  0.020  1.386
 83K  C27  N3   single    1.451  0.020  1.451
 83K  N3   C32  single    1.339  0.020  1.339
 83K  O5   C38  double    1.224  0.020  1.224
 83K  N    C4   single    1.457  0.020  1.457
 83K  N    C3   single    1.406  0.020  1.406
 83K  C42  C40  single    1.528  0.020  1.528
 83K  C41  C40  single    1.527  0.020  1.527
 83K  C4   C1   single    1.496  0.020  1.496
 83K  C4   C5   single    1.535  0.020  1.535
 83K  C37  C35  single    1.525  0.020  1.525
 83K  C18  C19  single    1.530  0.020  1.530
 83K  C3   O1   double    1.212  0.020  1.212
 83K  C3   C2   single    1.452  0.020  1.452
 83K  C32  C33  single    1.530  0.020  1.530
 83K  C32  O4   double    1.225  0.020  1.225
 83K  C1   C2   double    1.343  0.020  1.343
 83K  C1   O    single    1.311  0.020  1.311
 83K  C40  C39  single    1.551  0.020  1.551
 83K  C5   C6   single    1.495  0.020  1.495
 83K  C38  N4   single    1.341  0.020  1.341
 83K  C38  C39  single    1.528  0.020  1.528
 83K  C33  N4   single    1.436  0.020  1.436
 83K  C33  C34  single    1.529  0.020  1.529
 83K  C19  C20  single    1.504  0.020  1.504
 83K  O    C    single    1.424  0.020  1.424
 83K  C39  N5   single    1.458  0.020  1.458
 83K  C35  C34  single    1.531  0.020  1.531
 83K  C35  C36  single    1.525  0.020  1.525
 83K  C44  N5   single    1.450  0.020  1.450
 83K  C21  C20  aromatic  1.393  0.020  1.393
 83K  C21  C22  aromatic  1.390  0.020  1.390
 83K  C20  C25  aromatic  1.394  0.020  1.394
 83K  C6   C7   aromatic  1.369  0.020  1.369
 83K  C6   C9   aromatic  1.433  0.020  1.433
 83K  N5   C43  single    1.449  0.020  1.449
 83K  C7   N1   aromatic  1.364  0.020  1.364
 83K  C22  C23  aromatic  1.388  0.020  1.388
 83K  C25  C24  aromatic  1.388  0.020  1.388
 83K  C9   C10  aromatic  1.400  0.020  1.400
 83K  C9   C8   aromatic  1.414  0.020  1.414
 83K  C10  C11  aromatic  1.381  0.020  1.381
 83K  N1   C8   aromatic  1.362  0.020  1.362
 83K  C23  C24  aromatic  1.389  0.020  1.389
 83K  C8   C13  aromatic  1.395  0.020  1.395
 83K  C11  C12  aromatic  1.406  0.020  1.406
 83K  C13  C12  aromatic  1.381  0.020  1.381
 83K  N1   H1   single    0.860  0.020  1.020
 83K  C2   H2   single    0.930  0.020  1.080
 83K  N3   H3   single    0.860  0.020  1.020
 83K  C4   H4   single    0.970  0.020  1.090
 83K  C5   H5   single    0.970  0.020  1.090
 83K  C5   H6   single    0.970  0.020  1.090
 83K  C39  H7   single    0.970  0.020  1.090
 83K  C44  H9   single    0.970  0.020  1.090
 83K  C44  H10  single    0.970  0.020  1.090
 83K  C44  H11  single    0.970  0.020  1.090
 83K  C43  H12  single    0.970  0.020  1.090
 83K  C43  H13  single    0.970  0.020  1.090
 83K  C43  H14  single    0.970  0.020  1.090
 83K  C40  H15  single    0.970  0.020  1.090
 83K  C42  H16  single    0.970  0.020  1.090
 83K  C42  H17  single    0.970  0.020  1.090
 83K  C42  H18  single    0.970  0.020  1.090
 83K  C41  H19  single    0.970  0.020  1.090
 83K  C41  H20  single    0.970  0.020  1.090
 83K  C41  H21  single    0.970  0.020  1.090
 83K  N4   H22  single    0.860  0.020  1.020
 83K  C33  H23  single    0.970  0.020  1.090
 83K  C34  H24  single    0.970  0.020  1.090
 83K  C34  H25  single    0.970  0.020  1.090
 83K  C35  H26  single    0.970  0.020  1.090
 83K  C37  H27  single    0.970  0.020  1.090
 83K  C37  H28  single    0.970  0.020  1.090
 83K  C37  H29  single    0.970  0.020  1.090
 83K  C36  H30  single    0.970  0.020  1.090
 83K  C36  H31  single    0.970  0.020  1.090
 83K  C36  H32  single    0.970  0.020  1.090
 83K  C27  H33  single    0.970  0.020  1.090
 83K  C28  H34  single    0.970  0.020  1.090
 83K  C28  H35  single    0.970  0.020  1.090
 83K  C29  H36  single    0.970  0.020  1.090
 83K  C31  H37  single    0.970  0.020  1.090
 83K  C31  H38  single    0.970  0.020  1.090
 83K  C31  H39  single    0.970  0.020  1.090
 83K  C30  H40  single    0.970  0.020  1.090
 83K  C30  H41  single    0.970  0.020  1.090
 83K  C30  H42  single    0.970  0.020  1.090
 83K  N2   H43  single    0.860  0.020  1.020
 83K  C17  H44  single    0.970  0.020  1.090
 83K  C18  H45  single    0.970  0.020  1.090
 83K  C18  H46  single    0.970  0.020  1.090
 83K  C19  H47  single    0.970  0.020  1.090
 83K  C19  H48  single    0.970  0.020  1.090
 83K  C25  H49  single    0.930  0.020  1.080
 83K  C24  H50  single    0.930  0.020  1.080
 83K  C23  H51  single    0.930  0.020  1.080
 83K  C22  H52  single    0.930  0.020  1.080
 83K  C21  H53  single    0.930  0.020  1.080
 83K  C16  H54  single    0.970  0.020  1.090
 83K  C16  H55  single    0.970  0.020  1.090
 83K  C15  H56  single    0.970  0.020  1.090
 83K  C15  H57  single    0.970  0.020  1.090
 83K  C    H58  single    0.970  0.020  1.090
 83K  C    H59  single    0.970  0.020  1.090
 83K  C    H60  single    0.970  0.020  1.090
 83K  C10  H61  single    0.930  0.020  1.080
 83K  C11  H62  single    0.930  0.020  1.080
 83K  C12  H63  single    0.930  0.020  1.080
 83K  C13  H64  single    0.930  0.020  1.080
 83K  C7   H65  single    0.930  0.020  1.080

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
 83K  C43  N5   C44  111.33  3.000
 83K  C43  N5   C39  112.74  3.000
 83K  C44  N5   C39  116.15  3.000
 83K  H7   C39  C40  106.10  3.000
 83K  H7   C39  C38  102.40  3.000
 83K  C40  C39  C38  114.01  3.000
 83K  H7   C39  N5   104.84  3.000
 83K  C38  C39  N5   111.57  3.000
 83K  C40  C39  N5   116.28  3.000
 83K  N4   C38  O5   122.27  3.000
 83K  N4   C38  C39  115.11  3.000
 83K  O5   C38  C39  122.52  3.000
 83K  H15  C40  C41  106.49  3.000
 83K  H15  C40  C42  107.25  3.000
 83K  C41  C40  C42  110.29  3.000
 83K  H15  C40  C39  105.17  3.000
 83K  C41  C40  C39  111.52  3.000
 83K  C42  C40  C39  115.51  3.000
 83K  H11  C44  H10  108.14  3.000
 83K  H11  C44  H9   107.41  3.000
 83K  H10  C44  H9   107.38  3.000
 83K  H11  C44  N5   113.91  3.000
 83K  H10  C44  N5   110.88  3.000
 83K  H9   C44  N5   108.87  3.000
 83K  H13  C43  H12  107.46  3.000
 83K  H13  C43  H14  108.11  3.000
 83K  H12  C43  H14  107.69  3.000
 83K  H14  C43  N5   110.15  3.000
 83K  H13  C43  N5   113.70  3.000
 83K  H12  C43  N5   109.53  3.000
 83K  H17  C42  H16  107.85  3.000
 83K  H17  C42  H18  107.48  3.000
 83K  H16  C42  H18  107.17  3.000
 83K  H18  C42  C40  109.63  3.000
 83K  H17  C42  C40  111.59  3.000
 83K  H16  C42  C40  112.88  3.000
 83K  H19  C41  H21  107.93  3.000
 83K  H21  C41  H20  107.80  3.000
 83K  H19  C41  H20  107.52  3.000
 83K  H21  C41  C40  111.49  3.000
 83K  H20  C41  C40  110.58  3.000
 83K  H19  C41  C40  111.35  3.000
 83K  H22  N4   C33  120.16  3.000
 83K  H22  N4   C38  115.97  3.000
 83K  C33  N4   C38  121.82  3.000
 83K  H23  C33  C34  109.66  3.000
 83K  H23  C33  C32  108.59  3.000
 83K  C34  C33  C32  109.90  3.000
 83K  H23  C33  N4   109.36  3.000
 83K  C34  C33  N4   109.73  3.000
 83K  C32  C33  N4   109.58  3.000
 83K  N3   C32  O4   123.09  3.000
 83K  O4   C32  C33  121.45  3.000
 83K  N3   C32  C33  115.45  3.000
 83K  H25  C34  H24  106.27  3.000
 83K  H25  C34  C35  108.90  3.000
 83K  H24  C34  C35  109.38  3.000
 83K  H25  C34  C33  108.69  3.000
 83K  H24  C34  C33  108.41  3.000
 83K  C35  C34  C33  114.85  3.000
 83K  H26  C35  C36  107.62  3.000
 83K  H26  C35  C37  108.20  3.000
 83K  C36  C35  C37  110.50  3.000
 83K  H26  C35  C34  108.93  3.000
 83K  C36  C35  C34  109.43  3.000
 83K  C37  C35  C34  112.04  3.000
 83K  H29  C37  H28  107.84  3.000
 83K  H29  C37  H27  107.20  3.000
 83K  H28  C37  H27  107.68  3.000
 83K  H29  C37  C35  112.53  3.000
 83K  H28  C37  C35  110.70  3.000
 83K  H27  C37  C35  110.69  3.000
 83K  H32  C36  H31  107.74  3.000
 83K  H32  C36  H30  107.93  3.000
 83K  H31  C36  H30  107.59  3.000
 83K  H32  C36  C35  111.01  3.000
 83K  H31  C36  C35  110.92  3.000
 83K  H30  C36  C35  111.49  3.000
 83K  H3   N3   C27  117.51  3.000
 83K  H3   N3   C32  118.90  3.000
 83K  C27  N3   C32  123.48  3.000
 83K  H33  C27  C28  109.20  3.000
 83K  H33  C27  C26  108.36  3.000
 83K  C28  C27  C26  111.83  3.000
 83K  H33  C27  N3   107.10  3.000
 83K  C26  C27  N3   109.36  3.000
 83K  C28  C27  N3   110.85  3.000
 83K  N2   C26  O3   124.18  3.000
 83K  N2   C26  C27  113.85  3.000
 83K  O3   C26  C27  121.97  3.000
 83K  H35  C28  H34  106.26  3.000
 83K  H35  C28  C29  109.43  3.000
 83K  H34  C28  C29  108.88  3.000
 83K  H35  C28  C27  109.39  3.000
 83K  H34  C28  C27  107.84  3.000
 83K  C29  C28  C27  114.70  3.000
 83K  H36  C29  C30  108.02  3.000
 83K  H36  C29  C31  107.94  3.000
 83K  C30  C29  C31  110.37  3.000
 83K  H36  C29  C28  108.64  3.000
 83K  C30  C29  C28  112.54  3.000
 83K  C31  C29  C28  109.19  3.000
 83K  H39  C31  H38  107.62  3.000
 83K  H39  C31  H37  107.67  3.000
 83K  H38  C31  H37  107.76  3.000
 83K  H39  C31  C29  110.81  3.000
 83K  H38  C31  C29  111.60  3.000
 83K  H37  C31  C29  111.21  3.000
 83K  H42  C30  H41  107.62  3.000
 83K  H42  C30  H40  107.79  3.000
 83K  H41  C30  H40  107.00  3.000
 83K  H42  C30  C29  110.92  3.000
 83K  H41  C30  C29  110.72  3.000
 83K  H40  C30  C29  112.56  3.000
 83K  H43  N2   C17  117.67  3.000
 83K  H43  N2   C26  117.21  3.000
 83K  C17  N2   C26  124.66  3.000
 83K  H44  C17  C16  106.29  3.000
 83K  H44  C17  C18  107.70  3.000
 83K  C16  C17  C18  114.40  3.000
 83K  H44  C17  N2   106.16  3.000
 83K  C18  C17  N2   110.96  3.000
 83K  C16  C17  N2   110.85  3.000
 83K  H46  C18  H45  106.54  3.000
 83K  H46  C18  C19  109.24  3.000
 83K  H45  C18  C19  108.61  3.000
 83K  H46  C18  C17  108.44  3.000
 83K  H45  C18  C17  110.26  3.000
 83K  C19  C18  C17  113.52  3.000
 83K  H48  C19  H47  106.81  3.000
 83K  H48  C19  C20  109.62  3.000
 83K  H47  C19  C20  109.90  3.000
 83K  H48  C19  C18  109.75  3.000
 83K  H47  C19  C18  109.54  3.000
 83K  C20  C19  C18  111.12  3.000
 83K  C21  C20  C25  118.32  3.000
 83K  C25  C20  C19  120.39  3.000
 83K  C21  C20  C19  121.24  3.000
 83K  H49  C25  C24  119.45  3.000
 83K  H49  C25  C20  119.50  3.000
 83K  C24  C25  C20  121.05  3.000
 83K  H50  C24  C23  120.32  3.000
 83K  H50  C24  C25  119.60  3.000
 83K  C23  C24  C25  120.07  3.000
 83K  H51  C23  C22  120.23  3.000
 83K  H51  C23  C24  120.28  3.000
 83K  C22  C23  C24  119.48  3.000
 83K  H52  C22  C21  119.76  3.000
 83K  H52  C22  C23  120.09  3.000
 83K  C21  C22  C23  120.15  3.000
 83K  H53  C21  C22  119.65  3.000
 83K  H53  C21  C20  119.43  3.000
 83K  C22  C21  C20  120.92  3.000
 83K  H55  C16  H54  106.18  3.000
 83K  H55  C16  C15  107.31  3.000
 83K  H54  C16  C15  110.31  3.000
 83K  H55  C16  C17  107.03  3.000
 83K  H54  C16  C17  108.54  3.000
 83K  C15  C16  C17  116.90  3.000
 83K  H57  C15  H56  104.62  3.000
 83K  H57  C15  C14  106.82  3.000
 83K  H56  C15  C14  110.72  3.000
 83K  H57  C15  C16  108.68  3.000
 83K  H56  C15  C16  111.21  3.000
 83K  C14  C15  C16  114.23  3.000
 83K  N    C14  O2   118.93  3.000
 83K  N    C14  C15  118.72  3.000
 83K  O2   C14  C15  122.33  3.000
 83K  H1   N1   C7   122.95  3.000
 83K  H1   N1   C8   127.28  3.000
 83K  C7   N1   C8   109.36  3.000
 83K  H2   C2   C1   128.84  3.000
 83K  H2   C2   C3   122.69  3.000
 83K  C1   C2   C3   108.46  3.000
 83K  H4   C4   C1   110.31  3.000
 83K  H4   C4   N    110.58  3.000
 83K  C1   C4   N    101.57  3.000
 83K  H4   C4   C5   109.31  3.000
 83K  C1   C4   C5   111.61  3.000
 83K  N    C4   C5   113.27  3.000
 83K  H6   C5   H5   105.24  3.000
 83K  H6   C5   C6   111.09  3.000
 83K  H5   C5   C6   109.46  3.000
 83K  H6   C5   C4   108.50  3.000
 83K  H5   C5   C4   107.17  3.000
 83K  C6   C5   C4   114.86  3.000
 83K  C7   C6   C9   105.70  3.000
 83K  C9   C6   C5   125.69  3.000
 83K  C7   C6   C5   128.51  3.000
 83K  C13  C8   C9   122.26  3.000
 83K  C13  C8   N1   130.50  3.000
 83K  C9   C8   N1   107.24  3.000
 83K  C3   N    C4   111.09  3.000
 83K  C3   N    C14  128.41  3.000
 83K  C4   N    C14  119.94  3.000
 83K  O1   C3   N    125.38  3.000
 83K  O1   C3   C2   127.64  3.000
 83K  N    C3   C2   106.96  3.000
 83K  O    C1   C4   116.77  3.000
 83K  O    C1   C2   131.28  3.000
 83K  C4   C1   C2   111.91  3.000
 83K  C    O    C1   117.00  3.000
 83K  H60  C    H59  109.39  3.000
 83K  H60  C    H58  109.53  3.000
 83K  H59  C    H58  109.55  3.000
 83K  H60  C    O    110.94  3.000
 83K  H59  C    O    110.76  3.000
 83K  H58  C    O    106.64  3.000
 83K  C10  C9   C8   118.89  3.000
 83K  C8   C9   C6   107.29  3.000
 83K  C10  C9   C6   133.80  3.000
 83K  H61  C10  C11  120.17  3.000
 83K  H61  C10  C9   120.78  3.000
 83K  C11  C10  C9   119.04  3.000
 83K  H62  C11  C12  119.21  3.000
 83K  H62  C11  C10  119.70  3.000
 83K  C12  C11  C10  121.09  3.000
 83K  H63  C12  C13  119.38  3.000
 83K  H63  C12  C11  119.37  3.000
 83K  C13  C12  C11  121.24  3.000
 83K  H64  C13  C12  121.35  3.000
 83K  H64  C13  C8   121.17  3.000
 83K  C12  C13  C8   117.48  3.000
 83K  H65  C7   C6   130.46  3.000
 83K  H65  C7   N1   119.13  3.000
 83K  C6   C7   N1   110.40  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
 83K  CONST_01  C23  C22  C21  C20     0.00   0.0  0
 83K  CONST_02  C23  C24  C25  C20     0.00   0.0  0
 83K  CONST_03  C22  C21  C20  C25     0.00   0.0  0
 83K  CONST_04  C22  C23  C24  C25     0.00   0.0  0
 83K  CONST_05  C21  C20  C25  C24     0.00   0.0  0
 83K  CONST_06  C21  C22  C23  C24     0.00   0.0  0
 83K  CONST_07  C9   C6   C7   N1      0.00   0.0  0
 83K  CONST_08  C6   C9   C8   N1      0.00   0.0  0
 83K  CONST_09  C10  C9   C8   N1    180.00   0.0  0
 83K  CONST_10  C12  C13  C8   N1    180.00   0.0  0
 83K  CONST_11  C8   N1   C7   C6      0.00   0.0  0
 83K  CONST_12  C11  C10  C9   C6    180.00   0.0  0
 83K  CONST_13  C13  C8   C9   C6    180.00   0.0  0
 83K  CONST_14  C7   C6   C9   C8      0.00   0.0  0
 83K  CONST_15  C11  C10  C9   C8      0.00   0.0  0
 83K  CONST_16  C11  C12  C13  C8      0.00   0.0  0
 83K  CONST_17  C12  C11  C10  C9      0.00   0.0  0
 83K  CONST_18  C7   N1   C8   C9      0.00   0.0  0
 83K  CONST_19  C12  C13  C8   C9      0.00   0.0  0
 83K  CONST_20  C7   C6   C9   C10   180.00   0.0  0
 83K  CONST_21  C13  C8   C9   C10     0.00   0.0  0
 83K  CONST_22  C13  C12  C11  C10     0.00   0.0  0
 83K  CONST_23  C7   N1   C8   C13   180.00   0.0  0
 83K  CONST_24  C22  C21  C20  C19   180.00   0.0  0
 83K  CONST_25  C24  C25  C20  C19   180.00   0.0  0
 83K  CONST_26  C5   C6   C7   N1    180.00   0.0  0
 83K  CONST_27  C10  C9   C6   C5      0.00   0.0  0
 83K  CONST_28  C8   C9   C6   C5    180.00   0.0  0
 83K  CONST_29  H52  C22  C21  C20   180.00   0.0  0
 83K  CONST_30  H50  C24  C25  C20   180.00   0.0  0
 83K  CONST_31  H53  C21  C20  C25   180.00   0.0  0
 83K  CONST_32  H51  C23  C24  C25   180.00   0.0  0
 83K  CONST_33  H52  C22  C23  C24   180.00   0.0  0
 83K  CONST_34  H53  C21  C22  C23   180.00   0.0  0
 83K  CONST_35  H49  C25  C24  C23   180.00   0.0  0
 83K  CONST_36  H50  C24  C23  C22   180.00   0.0  0
 83K  CONST_37  H49  C25  C20  C21   180.00   0.0  0
 83K  CONST_38  H51  C23  C22  C21   180.00   0.0  0
 83K  CONST_39  H64  C13  C8   N1      0.00   0.0  0
 83K  CONST_40  H1   N1   C7   C6    180.00   0.0  0
 83K  CONST_41  H61  C10  C9   C6      0.00   0.0  0
 83K  CONST_42  H61  C10  C9   C8    180.00   0.0  0
 83K  CONST_43  H65  C7   N1   C8    180.00   0.0  0
 83K  CONST_44  H63  C12  C13  C8    180.00   0.0  0
 83K  CONST_45  H65  C7   C6   C9    180.00   0.0  0
 83K  CONST_46  H62  C11  C10  C9    180.00   0.0  0
 83K  CONST_47  H1   N1   C8   C9    180.00   0.0  0
 83K  CONST_48  H64  C13  C8   C9    180.00   0.0  0
 83K  CONST_49  H63  C12  C11  C10   180.00   0.0  0
 83K  CONST_50  H64  C13  C12  C11   180.00   0.0  0
 83K  CONST_51  H61  C10  C11  C12   180.00   0.0  0
 83K  CONST_52  H1   N1   C8   C13     0.00   0.0  0
 83K  CONST_53  H62  C11  C12  C13   180.00   0.0  0
 83K  CONST_54  C4   N    C14  C15   180.00   0.0  0
 83K  CONST_56  C4   N    C14  O2      0.00   0.0  0
 83K  CONST_58  C33  N4   C38  C39   180.00   0.0  0
 83K  CONST_59  C33  N4   C38  O5      0.00   0.0  0
 83K  CONST_60  C27  N3   C32  C33   180.00   0.0  0
 83K  CONST_61  C27  N3   C32  O4      0.00   0.0  0
 83K  CONST_62  C17  N2   C26  C27   180.00   0.0  0
 83K  CONST_63  C17  N2   C26  O3      0.00   0.0  0
 83K  CONST_64  H22  N4   C38  C39     0.00   0.0  0
 83K  CONST_65  H22  N4   C38  O5    180.00   0.0  0
 83K  CONST_66  H3   N3   C32  C33     0.00   0.0  0
 83K  CONST_67  H3   N3   C32  O4    180.00   0.0  0
 83K  CONST_68  H43  N2   C26  C27     0.00   0.0  0
 83K  CONST_69  H43  N2   C26  O3    180.00   0.0  0
 83K  Var_01    C4   N    C3   C2      0.16  30.0  1
 83K  Var_02    C3   C2   C1   C4      0.99  30.0  1
 83K  Var_03    C1   C2   C3   N      -0.71  30.0  1
 83K  Var_04    C2   C3   N    C14   171.42  30.0  1
 83K  Var_05    O1   C3   N    C4   -178.46  30.0  1
 83K  Var_06    C7   C6   C5   C4    -55.74  30.0  2
 83K  Var_07    C9   C6   C5   C4    128.27  30.0  2
 83K  Var_08    O    C1   C2   C3    178.61  30.0  1
 83K  Var_09    C1   C2   C3   O1    177.87  30.0  1
 83K  Var_10    H2   C2   C1   C4   -179.38  30.0  1
 83K  Var_11    H2   C2   C3   N     179.63  30.0  1
 83K  Var_12    C21  C20  C19  C18   101.54  30.0  2
 83K  Var_13    C25  C20  C19  C18   -75.89  30.0  2
 83K  Var_14    O1   C3   N    C14    -7.20  30.0  1
 83K  Var_15    C    O    C1   C2     -1.48  30.0  3
 83K  Var_16    C    O    C1   C4    176.05  30.0  3
 83K  Var_17    H47  C19  C20  C25   162.70  30.0  2
 83K  Var_18    H48  C19  C20  C25    45.60  30.0  2
 83K  Var_19    H47  C19  C20  C21   -19.87  30.0  2
 83K  Var_20    H48  C19  C20  C21  -136.97  30.0  2
 83K  Var_21    H2   C2   C3   O1     -1.79  30.0  1
 83K  Var_22    H2   C2   C1   O      -1.75  30.0  1
 83K  Var_23    H5   C5   C6   C9      7.69  30.0  2
 83K  Var_24    H6   C5   C6   C9   -108.11  30.0  2
 83K  Var_25    H5   C5   C6   C7   -176.32  30.0  2
 83K  Var_26    H6   C5   C6   C7     67.88  30.0  2
 83K  Var_27    C20  C19  C18  C17  -177.99  30.0  3
 83K  Var_28    N    C14  C15  C16   155.32  30.0  3
 83K  Var_29    H45  C18  C19  C20    58.98  30.0  1
 83K  Var_30    H46  C18  C19  C20   -56.84  30.0  1
 83K  Var_31    H56  C15  C14  N      28.85  30.0  2
 83K  Var_32    H57  C15  C14  N     -84.49  30.0  2
 83K  Var_33    H58  C    O    C1   -179.00  30.0  3
 83K  Var_34    H59  C    O    C1    -59.87  30.0  3
 83K  Var_35    H60  C    O    C1     61.80  30.0  3
 83K  Var_36    C37  C35  C34  C33   -63.83  30.0  1
 83K  Var_37    C36  C35  C34  C33   173.25  30.0  1
 83K  Var_38    C31  C29  C28  C27  -179.67  30.0  1
 83K  Var_39    C30  C29  C28  C27   -56.74  30.0  1
 83K  Var_40    C14  C15  C16  C17   -81.57  30.0  3
 83K  Var_41    O2   C14  C15  C16   -23.20  30.0  3
 83K  Var_42    H16  C42  C40  C39   -51.14  30.0  3
 83K  Var_43    H17  C42  C40  C39    70.52  30.0  3
 83K  Var_44    H18  C42  C40  C39  -170.53  30.0  3
 83K  Var_45    H19  C41  C40  C39    54.09  30.0  3
 83K  Var_46    H20  C41  C40  C39   173.57  30.0  3
 83K  Var_47    H21  C41  C40  C39   -66.51  30.0  3
 83K  Var_48    H9   C44  N5   C39  -170.57  30.0  3
 83K  Var_49    H10  C44  N5   C39   -52.66  30.0  3
 83K  Var_50    H11  C44  N5   C39    69.60  30.0  3
 83K  Var_51    H12  C43  N5   C39   172.87  30.0  3
 83K  Var_52    H13  C43  N5   C39   -66.90  30.0  3
 83K  Var_53    H14  C43  N5   C39    54.61  30.0  3
 83K  Var_54    H12  C43  N5   C44   -54.53  30.0  3
 83K  Var_55    H13  C43  N5   C44    65.70  30.0  3
 83K  Var_56    H14  C43  N5   C44  -172.80  30.0  3
 83K  Var_57    H9   C44  N5   C43    58.57  30.0  3
 83K  Var_58    H10  C44  N5   C43   176.49  30.0  3
 83K  Var_59    H11  C44  N5   C43   -61.25  30.0  3
 83K  Var_60    H19  C41  C40  C42  -176.16  30.0  3
 83K  Var_61    H20  C41  C40  C42   -56.69  30.0  3
 83K  Var_62    H21  C41  C40  C42    63.23  30.0  3
 83K  Var_63    H16  C42  C40  C41  -178.72  30.0  3
 83K  Var_64    H17  C42  C40  C41   -57.06  30.0  3
 83K  Var_65    H18  C42  C40  C41    61.89  30.0  3
 83K  Var_66    H26  C35  C34  C33    55.85  30.0  1
 83K  Var_67    H27  C37  C35  C34  -177.08  30.0  3
 83K  Var_68    H28  C37  C35  C34   -57.75  30.0  3
 83K  Var_69    H29  C37  C35  C34    63.00  30.0  3
 83K  Var_70    H30  C36  C35  C34   -58.00  30.0  3
 83K  Var_71    H31  C36  C35  C34    61.88  30.0  3
 83K  Var_72    H32  C36  C35  C34  -178.37  30.0  3
 83K  Var_73    H24  C34  C35  C37   174.04  30.0  3
 83K  Var_74    H25  C34  C35  C37    58.30  30.0  3
 83K  Var_75    H30  C36  C35  C37   178.17  30.0  3
 83K  Var_76    H31  C36  C35  C37   -61.96  30.0  3
 83K  Var_77    H32  C36  C35  C37    57.80  30.0  3
 83K  Var_78    H27  C37  C35  C36   -54.77  30.0  3
 83K  Var_79    H28  C37  C35  C36    64.56  30.0  3
 83K  Var_80    H29  C37  C35  C36  -174.69  30.0  3
 83K  Var_81    H24  C34  C35  C36    51.12  30.0  3
 83K  Var_82    H25  C34  C35  C36   -64.62  30.0  3
 83K  Var_83    H36  C29  C28  C27    62.83  30.0  1
 83K  Var_84    H37  C31  C29  C28  -177.32  30.0  3
 83K  Var_85    H38  C31  C29  C28   -56.95  30.0  3
 83K  Var_86    H39  C31  C29  C28    62.96  30.0  3
 83K  Var_87    H40  C30  C29  C28    66.08  30.0  3
 83K  Var_88    H41  C30  C29  C28  -174.21  30.0  3
 83K  Var_89    H42  C30  C29  C28   -54.80  30.0  3
 83K  Var_90    H34  C28  C29  C31   -58.76  30.0  3
 83K  Var_91    H35  C28  C29  C31    56.98  30.0  3
 83K  Var_92    H40  C30  C29  C31  -171.66  30.0  3
 83K  Var_93    H41  C30  C29  C31   -51.94  30.0  3
 83K  Var_94    H42  C30  C29  C31    67.47  30.0  3
 83K  Var_95    H37  C31  C29  C30    58.46  30.0  3
 83K  Var_96    H38  C31  C29  C30   178.83  30.0  3
 83K  Var_97    H39  C31  C29  C30   -61.26  30.0  3
 83K  Var_98    H34  C28  C29  C30    64.17  30.0  3
 83K  Var_99    H35  C28  C29  C30   179.92  30.0  3
 83K  Var_100   H56  C15  C16  C17    44.64  30.0  3
 83K  Var_101   H57  C15  C16  C17   159.28  30.0  3
 83K  Var_102   H47  C19  C18  C17   -56.37  30.0  3
 83K  Var_103   H48  C19  C18  C17    60.60  30.0  3
 83K  Var_104   H54  C16  C15  C14    43.03  30.0  2
 83K  Var_105   H55  C16  C15  C14   158.29  30.0  2
 83K  Var_106   H56  C15  C14  O2   -149.67  30.0  2
 83K  Var_107   H57  C15  C14  O2     96.99  30.0  2

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
 83K  chir_01  C39  C40  C38  N5   negativ
 83K  chir_02  C33  N4   C32  C34  positiv
 83K  chir_03  C27  N3   C26  C28  positiv
 83K  chir_04  C17  N2   C16  C18  positiv
 83K  chir_05  C4   N    C1   C5   positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 83K  plan-1  C2   0.020
 83K  plan-1  N    0.020
 83K  plan-1  C3   0.020
 83K  plan-1  O1   0.020
 83K  plan-2  C19  0.020
 83K  plan-2  C20  0.020
 83K  plan-2  C25  0.020
 83K  plan-2  C24  0.020
 83K  plan-2  C23  0.020
 83K  plan-2  C22  0.020
 83K  plan-2  C21  0.020
 83K  plan-2  H49  0.020
 83K  plan-2  H50  0.020
 83K  plan-2  H51  0.020
 83K  plan-2  H52  0.020
 83K  plan-2  H53  0.020
 83K  plan-3  N1   0.020
 83K  plan-3  C5   0.020
 83K  plan-3  C6   0.020
 83K  plan-3  C8   0.020
 83K  plan-3  C9   0.020
 83K  plan-3  C10  0.020
 83K  plan-3  C11  0.020
 83K  plan-3  C12  0.020
 83K  plan-3  C13  0.020
 83K  plan-3  C7   0.020
 83K  plan-3  H61  0.020
 83K  plan-3  H62  0.020
 83K  plan-3  H63  0.020
 83K  plan-3  H64  0.020
 83K  plan-3  H65  0.020
 83K  plan-3  H1   0.020
 83K  plan-4  C33  0.020
 83K  plan-4  C32  0.020
 83K  plan-4  O4   0.020
 83K  plan-4  N3   0.020
 83K  plan-4  C27  0.020
 83K  plan-4  H3   0.020
 83K  plan-5  C27  0.020
 83K  plan-5  C26  0.020
 83K  plan-5  O3   0.020
 83K  plan-5  N2   0.020
 83K  plan-5  C17  0.020
 83K  plan-5  H43  0.020
 83K  plan-6  C15  0.020
 83K  plan-6  C14  0.020
 83K  plan-6  O2   0.020
 83K  plan-6  C4   0.020
 83K  plan-6  N    0.020
 83K  plan-6  C3   0.020
 83K  plan-7  C39  0.020
 83K  plan-7  C38  0.020
 83K  plan-7  O5   0.020
 83K  plan-7  N4   0.020
 83K  plan-7  C33  0.020
 83K  plan-7  H22  0.020

