# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Nov 24 09:04:06 2022
#   Inital geometry file: a 286 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3N(CCCn4cc(CCCC(=O)NCC(O)=O)nn4)C(=O)O[C@]13C)OC
#
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
 T17  T17  "{[4-(1-{3-[(3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxododecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-1(4H)-yl]propyl}-1H-1,2,3-triazol-4-yl)butanoyl]amino}acetic acid"  ligand  129  61  .  2023-02-16  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_T17
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
 T17  C1   C  CH3   0  -0.714  -12.4426  120.0171  169.8210
 T17  C2   C  CR5   0   0.179  -12.3963  120.6432  168.4401
 T17  C3   C  CR15  0  -0.106  -13.4779  121.7233  168.1082
 T17  C4   C  CH1   0   0.037  -12.3942  119.5838  167.3167
 T17  O5   O  O     0  -0.475  -11.1608  121.3579  168.3324
 T17  N6   N  NR5   0  -0.482  -12.6501  122.7090  167.4308
 T17  C7   C  CH1   0  -0.382  -14.2822  122.2285  169.3230
 T17  C8   C  CH2   0  -0.469  -11.1207  118.7373  167.2050
 T17  O9   O  O2    0  -0.467  -13.5219  118.7467  167.6133
 T17  C10  C  CR5   0   0.704  -11.3330  122.4612  167.5895
 T17  C12  C  CH3   0  -0.684  -13.5535  123.3081  170.1283
 T17  C13  C  C     0   0.481  -15.6692  122.7297  168.9466
 T17  C14  C  CH3   0  -0.674  -10.1419  119.2496  166.1559
 T17  C15  C  C     0   0.624  -14.1634  118.1495  166.6155
 T17  O16  O  O     0  -0.485  -10.3975  123.0889  167.1531
 T17  O18  O  O     0  -0.397  -15.8266  123.5060  168.0301
 T17  C19  C  CH1   0  -0.389  -16.8464  122.2668  169.7841
 T17  O20  O  O     0  -0.429  -13.9389  118.3481  165.4508
 T17  C21  C  CH1   0  -0.490  -15.1868  117.1547  167.1224
 T17  C23  C  CH3   0  -0.671  -16.5860  122.3912  171.2871
 T17  C24  C  CH2   0  -0.435  -17.2550  120.8211  169.4572
 T17  C25  C  CH3   0  -0.652  -15.0130  115.8271  166.3825
 T17  C26  C  C     0   0.444  -16.5977  117.7077  166.8982
 T17  C11  C  CT    0   0.236  -17.7306  120.5484  168.0231
 T17  O29  O  O     0  -0.385  -17.0580  117.7694  165.7844
 T17  C30  C  CH1   0  -0.401  -17.4030  118.0021  168.1433
 T17  O32  O  O2    0  -0.512  -16.5467  120.5100  167.2286
 T17  C33  C  CH3   0  -0.717  -18.7249  121.6169  167.5676
 T17  C34  C  CH1   0   0.077  -18.4058  119.1466  167.9304
 T17  C35  C  CH3   0  -0.682  -18.0644  116.6650  168.5130
 T17  C38  C  CH3   0  -0.426  -16.6309  120.8954  165.8742
 T17  O39  O  O2    0  -0.519  -19.4384  119.1044  168.8993
 T17  C42  C  CH1   0   0.326  -20.6897  118.6712  168.4996
 T17  C44  C  CH1   0   0.031  -21.5388  118.4443  169.7453
 T17  O45  O  O2    0  -0.493  -21.2704  119.6744  167.7102
 T17  O48  O  OH1   0  -0.671  -20.9932  117.4247  170.5378
 T17  C49  C  CH1   0  -0.150  -22.9581  118.0704  169.3119
 T17  C50  C  CH1   0   0.040  -22.5632  119.3515  167.2177
 T17  N53  N  NT    0  -0.434  -23.7416  117.7176  170.4883
 T17  C54  C  CH2   0  -0.452  -23.5226  119.1420  168.3833
 T17  C55  C  CH3   0  -0.676  -22.9957  120.4720  166.2962
 T17  C57  C  CH3   0  -0.533  -24.1532  118.8387  171.3120
 T17  C58  C  CH3   0  -0.518  -24.8676  116.8600  170.1798
 T17  C28  C  CH2   0  -0.302  -13.0997  123.6599  166.4273
 T17  C17  C  CH2   0  -0.456  -13.3043  125.0935  166.9019
 T17  C83  C  CH2   0  -0.298  -12.0652  125.7483  167.4944
 T17  N80  N  N     0  -0.243  -12.3751  127.0693  168.0107
 T17  N81  N  N     0  -0.115  -12.8758  127.2092  169.2220
 T17  N82  N  N     0  -0.314  -13.0894  128.4674  169.4216
 T17  C78  C  C     0   0.145  -12.7289  129.1643  168.3219
 T17  C79  C  C1    0  -0.086  -12.2656  128.2581  167.3976
 T17  C93  C  C     0   0.538   -9.1969  131.4068  169.5178
 T17  C92  C  CH2   0  -0.582  -10.6585  131.0339  169.5981
 T17  O93  O  O     0  -0.487   -8.8526  132.5178  169.1424
 T17  C91  C  CH2   0  -0.431  -11.3683  131.2690  168.2645
 T17  C90  C  CH2   0  -0.515  -12.7696  130.6526  168.2409
 T17  O    O  O     0  -0.435   -9.2861  127.0382  169.3616
 T17  N    N  NH1   0  -0.615   -8.2800  130.4798  169.8753
 T17  CA   C  CH2   0  -0.445   -8.5176  129.1163  170.2528
 T17  C    C  C     0   0.541   -8.9223  128.1649  169.1412
 T17  OXT  O  OH1   0  -0.578   -8.8126  128.6917  167.9332
 T17  H1   H  HCH3  0   0.259  -12.3034  120.7680  170.5971
 T17  H2   H  HCH3  0   0.257  -13.3862  119.5099  170.0069
 T17  H3   H  HCH3  0   0.266  -11.6452  119.2826  169.9360
 T17  H4   H  HCR5  0   0.306  -14.1851  121.2944  167.3961
 T17  H5   H  HCH1  0   0.267  -12.5653  120.0908  166.3604
 T17  H6   H  HCH1  0   0.280  -14.4271  121.3704  169.9806
 T17  H7   H  HCH2  0   0.250  -11.4091  117.7202  166.9311
 T17  H8   H  HCH2  0   0.246  -10.6221  118.6497  168.1722
 T17  H9   H  HCH3  0   0.259  -14.0660  123.5141  171.0668
 T17  H10  H  HCH3  0   0.248  -12.5397  122.9950  170.3777
 T17  H11  H  HCH3  0   0.248  -13.4842  124.2458  169.5814
 T17  H12  H  HCH3  0   0.237   -9.2934  118.5711  166.0702
 T17  H13  H  HCH3  0   0.226  -10.6173  119.3076  165.1755
 T17  H14  H  HCH3  0   0.232   -9.7468  120.2356  166.3944
 T17  H15  H  HCH1  0   0.264  -17.6785  122.9313  169.5423
 T17  H16  H  HCH1  0   0.291  -15.0324  117.0031  168.1912
 T17  H17  H  HCH3  0   0.249  -17.4900  122.1187  171.8321
 T17  H18  H  HCH3  0   0.231  -15.7882  121.7304  171.6295
 T17  H19  H  HCH3  0   0.244  -16.3279  123.4116  171.5701
 T17  H20  H  HCH2  0   0.255  -18.0607  120.5680  170.1482
 T17  H21  H  HCH2  0   0.244  -16.4262  120.1504  169.7060
 T17  H22  H  HCH3  0   0.250  -14.0102  115.4311  166.5403
 T17  H23  H  HCH3  0   0.251  -15.7230  115.0913  166.7582
 T17  H24  H  HCH3  0   0.243  -15.1733  115.9448  165.3135
 T17  H25  H  HCH1  0   0.271  -16.7076  118.2426  168.9517
 T17  H26  H  HCH3  0   0.251  -19.5036  121.7449  168.3169
 T17  H27  H  HCH3  0   0.245  -18.2431  122.5827  167.4285
 T17  H28  H  HCH3  0   0.240  -19.2133  121.3450  166.6326
 T17  H29  H  HCH1  0   0.242  -18.8341  119.0432  166.9262
 T17  H30  H  HCH3  0   0.259  -18.6021  116.7449  169.4542
 T17  H31  H  HCH3  0   0.235  -18.7623  116.3352  167.7428
 T17  H32  H  HCH3  0   0.253  -17.3109  115.8851  168.6356
 T17  H33  H  HCH3  0   0.239  -15.6772  120.6385  165.4149
 T17  H34  H  HCH3  0   0.224  -17.4209  120.3755  165.3270
 T17  H35  H  HCH3  0   0.222  -16.7803  121.9719  165.7607
 T17  H36  H  HCH1  0   0.189  -20.6298  117.7333  167.9176
 T17  H37  H  HCH1  0   0.199  -21.5645  119.4018  170.2921
 T17  H38  H  HOH1  0   0.439  -21.7505  117.0594  171.0214
 T17  H39  H  HCH1  0   0.240  -22.8729  117.1434  168.7289
 T17  H40  H  HCH1  0   0.208  -22.5073  118.4151  166.6400
 T17  H42  H  HCH2  0   0.230  -23.6573  120.0914  168.9108
 T17  H43  H  HCH2  0   0.244  -24.5004  118.8419  167.9982
 T17  H44  H  HCH3  0   0.231  -23.9777  120.2522  165.8781
 T17  H45  H  HCH3  0   0.226  -23.0622  121.4182  166.8356
 T17  H46  H  HCH3  0   0.237  -22.2983  120.5945  165.4672
 T17  H47  H  HCH3  0   0.240  -24.5570  118.4643  172.2535
 T17  H48  H  HCH3  0   0.240  -23.3079  119.4821  171.5549
 T17  H49  H  HCH3  0   0.206  -24.9274  119.4629  170.8460
 T17  H50  H  HCH3  0   0.235  -25.3244  116.5059  171.1052
 T17  H51  H  HCH3  0   0.201  -25.6524  117.3599  169.5949
 T17  H52  H  HCH3  0   0.235  -24.5335  115.9871  169.6180
 T17  H53  H  HCH2  0   0.267  -14.0401  123.2933  166.0185
 T17  H54  H  HCH2  0   0.252  -12.3789  123.6470  165.6073
 T17  H55  H  HCH2  0   0.251  -13.6345  125.6730  166.0355
 T17  H56  H  HCH2  0   0.254  -14.1147  125.1296  167.6273
 T17  H57  H  HCH2  0   0.271  -11.6645  125.1730  168.3258
 T17  H58  H  HCH2  0   0.271  -11.2740  125.8598  166.7550
 T17  H62  H  H     0   0.302  -11.8776  128.3677  166.3986
 T17  H64  H  HCH2  0   0.257  -10.8143  130.0073  169.9273
 T17  H65  H  HCH2  0   0.276  -11.1168  131.6635  170.3665
 T17  H66  H  HCH2  0   0.244  -11.4400  132.3395  168.0691
 T17  H67  H  HCH2  0   0.236  -10.7831  130.8408  167.4468
 T17  H68  H  HCH2  0   0.258  -13.2758  130.9619  167.3241
 T17  H69  H  HCH2  0   0.247  -13.3626  131.0386  169.0732
 T17  H70  H  HNH1  0   0.398   -7.3162  130.7570  169.7616
 T17  H71  H  HCH2  0   0.297   -9.2580  129.0322  171.0498
 T17  H72  H  HCH2  0   0.322   -7.5924  128.7239  170.6798
 T17  HXT  H  HOH1  0   0.484   -9.0737  128.0412  167.2629

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
 T17  O    C    double    1.204  0.020  1.204
 T17  C38  O32  single    1.411  0.020  1.411
 T17  O29  C26  double    1.207  0.020  1.207
 T17  O20  C15  double    1.203  0.020  1.203
 T17  C55  C50  single    1.514  0.020  1.514
 T17  C25  C21  single    1.530  0.020  1.530
 T17  C    CA   single    1.518  0.020  1.518
 T17  O32  C11  single    1.426  0.020  1.426
 T17  C28  C17  single    1.524  0.020  1.524
 T17  C28  N6   single    1.454  0.020  1.454
 T17  C14  C8   single    1.524  0.020  1.524
 T17  C33  C11  single    1.529  0.020  1.529
 T17  C17  C83  single    1.522  0.020  1.522
 T17  C26  C21  single    1.532  0.020  1.532
 T17  C26  C30  single    1.512  0.020  1.512
 T17  C50  O45  single    1.421  0.020  1.421
 T17  C50  C54  single    1.524  0.020  1.524
 T17  C15  C21  single    1.515  0.020  1.515
 T17  C15  O9   single    1.328  0.020  1.328
 T17  C83  N80  single    1.452  0.020  1.452
 T17  C11  C34  single    1.559  0.020  1.559
 T17  C11  C24  single    1.535  0.020  1.535
 T17  CA   N    single    1.435  0.020  1.435
 T17  O18  C13  double    1.211  0.020  1.211
 T17  O45  C42  single    1.402  0.020  1.402
 T17  N6   C3   single    1.454  0.020  1.454
 T17  N6   C10  single    1.350  0.020  1.350
 T17  C34  C30  single    1.536  0.020  1.536
 T17  C34  O39  single    1.417  0.020  1.417
 T17  C4   C8   single    1.533  0.020  1.533
 T17  C4   O9   single    1.435  0.020  1.435
 T17  C4   C2   single    1.544  0.020  1.544
 T17  N    C93  single    1.352  0.020  1.352
 T17  N80  C79  aromatic  1.342  0.020  1.342
 T17  N80  N81  aromatic  1.318  0.020  1.318
 T17  O16  C10  double    1.208  0.020  1.208
 T17  C3   C2   single    1.564  0.020  1.564
 T17  C3   C7   single    1.542  0.020  1.542
 T17  C79  C78  aromatic  1.375  0.020  1.375
 T17  C10  O5   single    1.341  0.020  1.341
 T17  C30  C35  single    1.537  0.020  1.537
 T17  C54  C49  single    1.526  0.020  1.526
 T17  C42  O39  single    1.383  0.020  1.383
 T17  C42  C44  single    1.525  0.020  1.525
 T17  C13  C19  single    1.517  0.020  1.517
 T17  C13  C7   single    1.522  0.020  1.522
 T17  C24  C19  single    1.538  0.020  1.538
 T17  C2   O5   single    1.431  0.020  1.431
 T17  C2   C1   single    1.517  0.020  1.517
 T17  C19  C23  single    1.530  0.020  1.530
 T17  C7   C12  single    1.531  0.020  1.531
 T17  N81  N82  aromatic  1.292  0.020  1.292
 T17  C93  O93  double    1.222  0.020  1.222
 T17  C93  C92  single    1.511  0.020  1.511
 T17  C49  C44  single    1.530  0.020  1.530
 T17  C49  N53  single    1.457  0.020  1.457
 T17  C78  N82  aromatic  1.351  0.020  1.351
 T17  C78  C90  single    1.491  0.020  1.491
 T17  C44  O48  single    1.402  0.020  1.402
 T17  C91  C92  single    1.529  0.020  1.529
 T17  C91  C90  single    1.531  0.020  1.531
 T17  C57  N53  single    1.451  0.020  1.451
 T17  N53  C58  single    1.449  0.020  1.449
 T17  C    OXT  single    1.322  0.020  1.322
 T17  C1   H1   single    0.970  0.020  1.090
 T17  C1   H2   single    0.970  0.020  1.090
 T17  C1   H3   single    0.970  0.020  1.090
 T17  C3   H4   single    0.970  0.020  1.090
 T17  C4   H5   single    0.970  0.020  1.090
 T17  C7   H6   single    0.970  0.020  1.090
 T17  C8   H7   single    0.970  0.020  1.090
 T17  C8   H8   single    0.970  0.020  1.090
 T17  C12  H9   single    0.970  0.020  1.090
 T17  C12  H10  single    0.970  0.020  1.090
 T17  C12  H11  single    0.970  0.020  1.090
 T17  C14  H12  single    0.970  0.020  1.090
 T17  C14  H13  single    0.970  0.020  1.090
 T17  C14  H14  single    0.970  0.020  1.090
 T17  C19  H15  single    0.970  0.020  1.090
 T17  C21  H16  single    0.970  0.020  1.090
 T17  C23  H17  single    0.970  0.020  1.090
 T17  C23  H18  single    0.970  0.020  1.090
 T17  C23  H19  single    0.970  0.020  1.090
 T17  C24  H20  single    0.970  0.020  1.090
 T17  C24  H21  single    0.970  0.020  1.090
 T17  C25  H22  single    0.970  0.020  1.090
 T17  C25  H23  single    0.970  0.020  1.090
 T17  C25  H24  single    0.970  0.020  1.090
 T17  C30  H25  single    0.970  0.020  1.090
 T17  C33  H26  single    0.970  0.020  1.090
 T17  C33  H27  single    0.970  0.020  1.090
 T17  C33  H28  single    0.970  0.020  1.090
 T17  C34  H29  single    0.970  0.020  1.090
 T17  C35  H30  single    0.970  0.020  1.090
 T17  C35  H31  single    0.970  0.020  1.090
 T17  C35  H32  single    0.970  0.020  1.090
 T17  C38  H33  single    0.970  0.020  1.090
 T17  C38  H34  single    0.970  0.020  1.090
 T17  C38  H35  single    0.970  0.020  1.090
 T17  C42  H36  single    0.970  0.020  1.090
 T17  C44  H37  single    0.970  0.020  1.090
 T17  O48  H38  single    0.850  0.020  0.980
 T17  C49  H39  single    0.970  0.020  1.090
 T17  C50  H40  single    0.970  0.020  1.090
 T17  C54  H42  single    0.970  0.020  1.090
 T17  C54  H43  single    0.970  0.020  1.090
 T17  C55  H44  single    0.970  0.020  1.090
 T17  C55  H45  single    0.970  0.020  1.090
 T17  C55  H46  single    0.970  0.020  1.090
 T17  C57  H47  single    0.970  0.020  1.090
 T17  C57  H48  single    0.970  0.020  1.090
 T17  C57  H49  single    0.970  0.020  1.090
 T17  C58  H50  single    0.970  0.020  1.090
 T17  C58  H51  single    0.970  0.020  1.090
 T17  C58  H52  single    0.970  0.020  1.090
 T17  C28  H53  single    0.970  0.020  1.090
 T17  C28  H54  single    0.970  0.020  1.090
 T17  C17  H55  single    0.970  0.020  1.090
 T17  C17  H56  single    0.970  0.020  1.090
 T17  C83  H57  single    0.970  0.020  1.090
 T17  C83  H58  single    0.970  0.020  1.090
 T17  C79  H62  single    0.930  0.020  1.080
 T17  C92  H64  single    0.970  0.020  1.090
 T17  C92  H65  single    0.970  0.020  1.090
 T17  C91  H66  single    0.970  0.020  1.090
 T17  C91  H67  single    0.970  0.020  1.090
 T17  C90  H68  single    0.970  0.020  1.090
 T17  C90  H69  single    0.970  0.020  1.090
 T17  N    H70  single    0.860  0.020  1.020
 T17  CA   H71  single    0.970  0.020  1.090
 T17  CA   H72  single    0.970  0.020  1.090
 T17  OXT  HXT  single    0.850  0.020  0.980

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
 T17  H3   C1   H2   107.61  3.000
 T17  H3   C1   H1   107.21  3.000
 T17  H2   C1   H1   108.11  3.000
 T17  H3   C1   C2   110.60  3.000
 T17  H2   C1   C2   112.00  3.000
 T17  H1   C1   C2   111.12  3.000
 T17  O5   C2   C4   106.66  3.000
 T17  O5   C2   C3   103.65  3.000
 T17  C4   C2   C3   108.69  3.000
 T17  O5   C2   C1   107.51  3.000
 T17  C3   C2   C1   117.20  3.000
 T17  C4   C2   C1   112.28  3.000
 T17  H4   C3   C7   107.75  3.000
 T17  H4   C3   N6   109.35  3.000
 T17  C7   C3   N6   116.21  3.000
 T17  H4   C3   C2   108.37  3.000
 T17  C7   C3   C2   114.82  3.000
 T17  N6   C3   C2    99.98  3.000
 T17  H5   C4   O9   109.12  3.000
 T17  H5   C4   C8   108.75  3.000
 T17  O9   C4   C8   110.22  3.000
 T17  H5   C4   C2   108.50  3.000
 T17  O9   C4   C2   104.40  3.000
 T17  C8   C4   C2   115.65  3.000
 T17  C10  O5   C2   109.98  3.000
 T17  C28  N6   C10  120.20  3.000
 T17  C10  N6   C3   112.10  3.000
 T17  C28  N6   C3   126.07  3.000
 T17  H6   C7   C13  106.68  3.000
 T17  H6   C7   C12  107.51  3.000
 T17  C13  C7   C12  109.36  3.000
 T17  H6   C7   C3   106.65  3.000
 T17  C12  C7   C3   113.40  3.000
 T17  C13  C7   C3   112.85  3.000
 T17  H8   C8   H7   105.55  3.000
 T17  H8   C8   C14  110.10  3.000
 T17  H7   C8   C14  108.07  3.000
 T17  H8   C8   C4   111.04  3.000
 T17  H7   C8   C4   108.25  3.000
 T17  C14  C8   C4   113.46  3.000
 T17  C15  O9   C4   119.11  3.000
 T17  O16  C10  N6   128.16  3.000
 T17  O16  C10  O5   121.88  3.000
 T17  N6   C10  O5   109.96  3.000
 T17  H11  C12  H10  107.67  3.000
 T17  H11  C12  H9   107.47  3.000
 T17  H10  C12  H9   107.15  3.000
 T17  H11  C12  C7   111.94  3.000
 T17  H10  C12  C7   111.13  3.000
 T17  H9   C12  C7   111.26  3.000
 T17  C19  C13  O18  120.82  3.000
 T17  C19  C13  C7   118.04  3.000
 T17  O18  C13  C7   121.10  3.000
 T17  H14  C14  H13  107.87  3.000
 T17  H14  C14  H12  107.37  3.000
 T17  H13  C14  H12  107.56  3.000
 T17  H14  C14  C8   112.76  3.000
 T17  H13  C14  C8   110.90  3.000
 T17  H12  C14  C8   110.18  3.000
 T17  C21  C15  O20  123.96  3.000
 T17  C21  C15  O9   111.74  3.000
 T17  O20  C15  O9   124.28  3.000
 T17  H15  C19  C24  108.82  3.000
 T17  H15  C19  C23  107.32  3.000
 T17  C24  C19  C23  109.29  3.000
 T17  H15  C19  C13  106.46  3.000
 T17  C23  C19  C13  112.66  3.000
 T17  C24  C19  C13  112.07  3.000
 T17  H16  C21  C26  108.91  3.000
 T17  H16  C21  C25  109.71  3.000
 T17  C26  C21  C25  110.31  3.000
 T17  H16  C21  C15  108.88  3.000
 T17  C26  C21  C15  109.65  3.000
 T17  C25  C21  C15  109.35  3.000
 T17  H19  C23  H18  108.20  3.000
 T17  H19  C23  H17  107.49  3.000
 T17  H18  C23  H17  107.34  3.000
 T17  H19  C23  C19  111.80  3.000
 T17  H18  C23  C19  112.55  3.000
 T17  H17  C23  C19  109.25  3.000
 T17  H21  C24  H20  105.84  3.000
 T17  H21  C24  C11  109.75  3.000
 T17  H20  C24  C11  108.76  3.000
 T17  H21  C24  C19  109.06  3.000
 T17  H20  C24  C19  106.24  3.000
 T17  C11  C24  C19  116.61  3.000
 T17  H24  C25  H23  108.42  3.000
 T17  H24  C25  H22  108.50  3.000
 T17  H23  C25  H22  107.72  3.000
 T17  H24  C25  C21  111.40  3.000
 T17  H23  C25  C21  110.21  3.000
 T17  H22  C25  C21  110.49  3.000
 T17  C30  C26  O29  123.16  3.000
 T17  C30  C26  C21  116.13  3.000
 T17  O29  C26  C21  120.33  3.000
 T17  C34  C11  C33  109.21  3.000
 T17  C34  C11  O32  107.59  3.000
 T17  C33  C11  O32  113.12  3.000
 T17  C34  C11  C24  110.45  3.000
 T17  C33  C11  C24  110.83  3.000
 T17  O32  C11  C24  105.55  3.000
 T17  H25  C30  C35  106.70  3.000
 T17  H25  C30  C34  110.72  3.000
 T17  C35  C30  C34  113.61  3.000
 T17  H25  C30  C26  108.24  3.000
 T17  C35  C30  C26  104.95  3.000
 T17  C34  C30  C26  112.25  3.000
 T17  C38  O32  C11  118.55  3.000
 T17  H28  C33  H27  108.08  3.000
 T17  H28  C33  H26  107.42  3.000
 T17  H27  C33  H26  107.49  3.000
 T17  H28  C33  C11  111.89  3.000
 T17  H27  C33  C11  111.74  3.000
 T17  H26  C33  C11  110.03  3.000
 T17  H29  C34  O39  109.81  3.000
 T17  H29  C34  C30  108.16  3.000
 T17  O39  C34  C30  111.02  3.000
 T17  H29  C34  C11  107.96  3.000
 T17  O39  C34  C11  107.57  3.000
 T17  C30  C34  C11  112.27  3.000
 T17  H32  C35  H31  107.77  3.000
 T17  H32  C35  H30  107.26  3.000
 T17  H31  C35  H30  108.50  3.000
 T17  H32  C35  C30  110.59  3.000
 T17  H31  C35  C30  111.63  3.000
 T17  H30  C35  C30  110.93  3.000
 T17  H35  C38  H34  108.54  3.000
 T17  H35  C38  H33  107.95  3.000
 T17  H34  C38  H33  108.04  3.000
 T17  H35  C38  O32  112.15  3.000
 T17  H34  C38  O32  113.20  3.000
 T17  H33  C38  O32  106.74  3.000
 T17  C42  O39  C34  118.10  3.000
 T17  H36  C42  O45  109.45  3.000
 T17  H36  C42  C44  109.52  3.000
 T17  O45  C42  C44  109.62  3.000
 T17  H36  C42  O39  111.64  3.000
 T17  C44  C42  O39  108.32  3.000
 T17  O45  C42  O39  108.25  3.000
 T17  H37  C44  C49  109.33  3.000
 T17  H37  C44  O48  111.11  3.000
 T17  C49  C44  O48  110.08  3.000
 T17  H37  C44  C42  106.79  3.000
 T17  O48  C44  C42  110.69  3.000
 T17  C49  C44  C42  108.76  3.000
 T17  C50  O45  C42  114.17  3.000
 T17  H38  O48  C44  104.59  3.000
 T17  H39  C49  C54  107.35  3.000
 T17  H39  C49  N53  105.43  3.000
 T17  C54  C49  N53  117.54  3.000
 T17  H39  C49  C44  106.54  3.000
 T17  N53  C49  C44  109.23  3.000
 T17  C54  C49  C44  110.10  3.000
 T17  H40  C50  C55  108.93  3.000
 T17  H40  C50  C54  108.43  3.000
 T17  C55  C50  C54  112.80  3.000
 T17  H40  C50  O45  109.19  3.000
 T17  C54  C50  O45  109.81  3.000
 T17  C55  C50  O45  107.62  3.000
 T17  C58  N53  C57  110.97  3.000
 T17  C58  N53  C49  112.92  3.000
 T17  C57  N53  C49  115.08  3.000
 T17  H43  C54  H42  107.33  3.000
 T17  H43  C54  C50  109.36  3.000
 T17  H42  C54  C50  109.08  3.000
 T17  H43  C54  C49  110.64  3.000
 T17  H42  C54  C49  111.18  3.000
 T17  C50  C54  C49  109.21  3.000
 T17  H46  C55  H45  108.51  3.000
 T17  H46  C55  H44  107.90  3.000
 T17  H45  C55  H44  108.04  3.000
 T17  H46  C55  C50  111.30  3.000
 T17  H45  C55  C50  111.00  3.000
 T17  H44  C55  C50  109.98  3.000
 T17  H49  C57  H48  107.80  3.000
 T17  H49  C57  H47  107.48  3.000
 T17  H48  C57  H47  107.30  3.000
 T17  H49  C57  N53  113.48  3.000
 T17  H48  C57  N53  111.27  3.000
 T17  H47  C57  N53  109.26  3.000
 T17  H52  C58  H51  107.97  3.000
 T17  H52  C58  H50  107.78  3.000
 T17  H51  C58  H50  107.46  3.000
 T17  H52  C58  N53  110.21  3.000
 T17  H51  C58  N53  113.53  3.000
 T17  H50  C58  N53  109.69  3.000
 T17  H54  C28  H53  106.50  3.000
 T17  H54  C28  C17  109.49  3.000
 T17  H53  C28  C17  108.52  3.000
 T17  H54  C28  N6   107.85  3.000
 T17  H53  C28  N6   107.82  3.000
 T17  C17  C28  N6   116.23  3.000
 T17  H56  C17  H55  106.60  3.000
 T17  H56  C17  C83  109.42  3.000
 T17  H55  C17  C83  109.05  3.000
 T17  H56  C17  C28  109.80  3.000
 T17  H55  C17  C28  107.01  3.000
 T17  C83  C17  C28  114.63  3.000
 T17  H58  C83  H57  107.80  3.000
 T17  H58  C83  N80  107.66  3.000
 T17  H57  C83  N80  106.74  3.000
 T17  H58  C83  C17  111.81  3.000
 T17  H57  C83  C17  111.72  3.000
 T17  N80  C83  C17  110.87  3.000
 T17  C79  N80  N81  110.90  3.000
 T17  N81  N80  C83  120.29  3.000
 T17  C79  N80  C83  128.77  3.000
 T17  N82  N81  N80  107.95  3.000
 T17  C78  N82  N81  109.43  3.000
 T17  C90  C78  C79  129.09  3.000
 T17  C90  C78  N82  123.50  3.000
 T17  C79  C78  N82  107.29  3.000
 T17  H62  C79  C78  132.67  3.000
 T17  H62  C79  N80  122.89  3.000
 T17  C78  C79  N80  104.43  3.000
 T17  N    C93  O93  120.89  3.000
 T17  O93  C93  C92  120.89  3.000
 T17  N    C93  C92  118.22  3.000
 T17  H65  C92  H64  105.68  3.000
 T17  H65  C92  C91  109.25  3.000
 T17  H64  C92  C91  110.01  3.000
 T17  H65  C92  C93  107.50  3.000
 T17  H64  C92  C93  112.77  3.000
 T17  C91  C92  C93  111.39  3.000
 T17  H67  C91  H66  106.61  3.000
 T17  H67  C91  C90  108.71  3.000
 T17  H66  C91  C90  109.41  3.000
 T17  H67  C91  C92  110.11  3.000
 T17  H66  C91  C92  109.74  3.000
 T17  C90  C91  C92  112.11  3.000
 T17  H69  C90  H68  106.73  3.000
 T17  H69  C90  C91  110.05  3.000
 T17  H68  C90  C91  108.85  3.000
 T17  H69  C90  C78  109.03  3.000
 T17  H68  C90  C78  109.94  3.000
 T17  C91  C90  C78  112.09  3.000
 T17  H70  N    CA   116.67  3.000
 T17  H70  N    C93  115.43  3.000
 T17  CA   N    C93  127.52  3.000
 T17  H72  CA   H71  105.17  3.000
 T17  H72  CA   C    106.68  3.000
 T17  H71  CA   C    107.80  3.000
 T17  H72  CA   N    107.71  3.000
 T17  H71  CA   N    112.20  3.000
 T17  C    CA   N    116.56  3.000
 T17  OXT  C    CA   113.40  3.000
 T17  OXT  C    O    124.39  3.000
 T17  CA   C    O    122.20  3.000
 T17  HXT  OXT  C    109.99  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
 T17  CONST_01  N82  C78  C79  N80     0.00   0.0  0
 T17  CONST_02  C78  N82  N81  N80     0.00   0.0  0
 T17  CONST_03  C78  C79  N80  N81     0.00   0.0  0
 T17  CONST_04  C79  C78  N82  N81     0.00   0.0  0
 T17  CONST_05  C79  N80  N81  N82     0.00   0.0  0
 T17  CONST_06  C78  C79  N80  C83   180.00   0.0  0
 T17  CONST_07  N82  N81  N80  C83   180.00   0.0  0
 T17  CONST_08  C90  C78  C79  N80   180.00   0.0  0
 T17  CONST_09  C90  C78  N82  N81   180.00   0.0  0
 T17  CONST_10  H62  C79  N80  N81   180.00   0.0  0
 T17  CONST_11  H62  C79  C78  N82   180.00   0.0  0
 T17  CONST_12  CA   N    C93  C92     0.00   0.0  0
 T17  CONST_13  CA   N    C93  O93   180.00   0.0  0
 T17  CONST_14  H70  N    C93  C92   180.00   0.0  0
 T17  CONST_15  H70  N    C93  O93     0.00   0.0  0
 T17  CONST_16  HXT  OXT  C    O       0.00   0.0  0
 T17  CONST_17  HXT  OXT  C    CA    180.00   0.0  0
 T17  Var_01    N6   C10  O5   C2     13.62  30.0  1
 T17  Var_02    O5   C10  N6   C3      0.26  30.0  1
 T17  Var_03    C21  C15  O9   C4    171.61  30.0  1
 T17  Var_04    O16  C10  O5   C2   -166.04  30.0  1
 T17  Var_05    O16  C10  N6   C3    179.90  30.0  1
 T17  Var_06    O20  C15  O9   C4     -6.70  30.0  1
 T17  Var_07    C28  N6   C10  O5   -166.06  30.0  1
 T17  Var_08    C17  C28  N6   C3    102.42  30.0  2
 T17  Var_09    C17  C28  N6   C10   -93.31  30.0  2
 T17  Var_10    C28  N6   C10  O16    13.58  30.0  1
 T17  Var_11    C79  N80  C83  C17   -93.68  30.0  2
 T17  Var_12    N81  N80  C83  C17    83.91  30.0  2
 T17  Var_13    C91  C90  C78  N82   107.46  30.0  2
 T17  Var_14    C91  C90  C78  C79   -67.96  30.0  2
 T17  Var_15    H53  C28  N6   C3    -19.61  30.0  2
 T17  Var_16    H54  C28  N6   C3   -134.26  30.0  2
 T17  Var_17    H53  C28  N6   C10   144.66  30.0  2
 T17  Var_18    H54  C28  N6   C10    30.01  30.0  2
 T17  Var_19    H57  C83  N80  N81   -37.98  30.0  1
 T17  Var_20    H58  C83  N80  N81  -153.49  30.0  1
 T17  Var_21    H68  C90  C78  N82  -131.33  30.0  2
 T17  Var_22    H69  C90  C78  N82   -14.64  30.0  2
 T17  Var_23    H57  C83  N80  C79   144.43  30.0  1
 T17  Var_24    H58  C83  N80  C79    28.92  30.0  1
 T17  Var_25    H68  C90  C78  C79    53.25  30.0  2
 T17  Var_26    H69  C90  C78  C79   169.94  30.0  2
 T17  Var_27    C83  C17  C28  N6     58.73  30.0  3
 T17  Var_28    N80  C83  C17  C28  -175.66  30.0  3
 T17  Var_29    C92  C91  C90  C78   -65.56  30.0  1
 T17  Var_30    H12  C14  C8   C4   -175.89  30.0  3
 T17  Var_31    H13  C14  C8   C4    -56.92  30.0  3
 T17  Var_32    H14  C14  C8   C4     64.17  30.0  3
 T17  Var_33    H55  C17  C28  N6    179.77  30.0  3
 T17  Var_34    H56  C17  C28  N6    -64.91  30.0  3
 T17  Var_35    H33  C38  O32  C11  -170.78  30.0  3
 T17  Var_36    H34  C38  O32  C11   -52.04  30.0  3
 T17  Var_37    H35  C38  O32  C11    71.19  30.0  3
 T17  Var_38    H47  C57  N53  C49  -169.06  30.0  3
 T17  Var_39    H48  C57  N53  C49   -50.75  30.0  3
 T17  Var_40    H49  C57  N53  C49    71.03  30.0  3
 T17  Var_41    H50  C58  N53  C49   171.41  30.0  3
 T17  Var_42    H51  C58  N53  C49   -68.37  30.0  3
 T17  Var_43    H52  C58  N53  C49    52.89  30.0  3
 T17  Var_44    H55  C17  C83  N80    64.43  30.0  2
 T17  Var_45    H56  C17  C83  N80   -51.82  30.0  2
 T17  Var_46    H66  C91  C90  C78   172.46  30.0  1
 T17  Var_47    H67  C91  C90  C78    56.40  30.0  1
 T17  Var_48    C    CA   N    C93    72.19  30.0  1
 T17  Var_49    C90  C91  C92  C93   169.03  30.0  1
 T17  Var_50    C91  C92  C93  O93    54.49  30.0  3
 T17  Var_51    N    C93  C92  C91  -125.67  30.0  1
 T17  Var_52    N    CA   C    O    -171.77  30.0  3
 T17  Var_53    OXT  C    CA   N       9.24  30.0  1
 T17  Var_54    H50  C58  N53  C57   -57.68  30.0  3
 T17  Var_55    H51  C58  N53  C57    62.55  30.0  3
 T17  Var_56    H52  C58  N53  C57  -176.19  30.0  3
 T17  Var_57    H47  C57  N53  C58    61.16  30.0  3
 T17  Var_58    H48  C57  N53  C58   179.46  30.0  3
 T17  Var_59    H49  C57  N53  C58   -58.75  30.0  3
 T17  Var_60    H57  C83  C17  C28   -56.73  30.0  3
 T17  Var_61    H58  C83  C17  C28    64.19  30.0  3
 T17  Var_62    H53  C28  C17  C83  -179.62  30.0  1
 T17  Var_63    H54  C28  C17  C83   -63.75  30.0  1
 T17  Var_64    H71  CA   N    C93   -52.77  30.0  1
 T17  Var_65    H72  CA   N    C93  -168.05  30.0  1
 T17  Var_66    H66  C91  C92  C93   -69.19  30.0  1
 T17  Var_67    H67  C91  C92  C93    47.87  30.0  1
 T17  Var_68    H68  C90  C91  C92   172.60  30.0  3
 T17  Var_69    H69  C90  C91  C92    55.95  30.0  3
 T17  Var_70    H64  C92  C93  O93   178.75  30.0  3
 T17  Var_71    H65  C92  C93  O93   -65.17  30.0  3
 T17  Var_72    H64  C92  C91  C90    43.21  30.0  3
 T17  Var_73    H65  C92  C91  C90   -72.37  30.0  3
 T17  Var_74    H71  CA   C    O     -44.60  30.0  3
 T17  Var_75    H72  CA   C    O      67.92  30.0  3
 T17  Var_76    H64  C92  C93  N      -1.40  30.0  3
 T17  Var_77    H65  C92  C93  N     114.68  30.0  3
 T17  Var_78    H70  N    CA   C    -100.35  30.0  3
 T17  Var_79    H71  CA   C    OXT   136.40  30.0  3
 T17  Var_80    H72  CA   C    OXT  -111.07  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
 T17  chir_01  C2   C3   O5   C4   positiv
 T17  chir_02  C3   N6   C7   C2   positiv
 T17  chir_03  C4   O9   C8   C2   positiv
 T17  chir_04  C7   C12  C13  C3   negativ
 T17  chir_05  C19  C23  C24  C13  positiv
 T17  chir_06  C21  C25  C26  C15  positiv
 T17  chir_07  C11  C33  C34  C24  positiv
 T17  chir_08  C30  C26  C34  C35  negativ
 T17  chir_09  C34  O39  C30  C11  positiv
 T17  chir_10  C42  O45  O39  C44  negativ
 T17  chir_11  C44  O48  C42  C49  negativ
 T17  chir_12  C49  N53  C54  C44  negativ
 T17  chir_13  C50  O45  C54  C55  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
 T17  plan-1  O9   0.020
 T17  plan-1  C15  0.020
 T17  plan-1  O20  0.020
 T17  plan-1  C21  0.020
 T17  plan-2  C83  0.020
 T17  plan-2  N80  0.020
 T17  plan-2  N81  0.020
 T17  plan-2  N82  0.020
 T17  plan-2  C78  0.020
 T17  plan-2  C79  0.020
 T17  plan-2  C90  0.020
 T17  plan-2  H62  0.020
 T17  plan-3  C7   0.020
 T17  plan-3  C13  0.020
 T17  plan-3  O18  0.020
 T17  plan-3  C19  0.020
 T17  plan-4  C21  0.020
 T17  plan-4  C26  0.020
 T17  plan-4  O29  0.020
 T17  plan-4  C30  0.020
 T17  plan-5  C93  0.020
 T17  plan-5  C92  0.020
 T17  plan-5  O93  0.020
 T17  plan-5  N    0.020
 T17  plan-5  CA   0.020
 T17  plan-5  H70  0.020
 T17  plan-6  C3   0.020
 T17  plan-6  N6   0.020
 T17  plan-6  C10  0.020
 T17  plan-6  C28  0.020
 T17  plan-7  O    0.020
 T17  plan-7  CA   0.020
 T17  plan-7  C    0.020
 T17  plan-7  OXT  0.020
 T17  plan-7  HXT  0.020
 T17  plan-8  O5   0.020
 T17  plan-8  N6   0.020
 T17  plan-8  C10  0.020
 T17  plan-8  O16  0.020

