# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 10 08:44:07 2020
#   Inital geometry file: a 251 line input string
#   Ligand name: (2~{S},4~{R})-4-[[2-[(1~{R},3~{R})-1-acetyloxy-3-[[(2~{S},3~{S})-2-[[(2~{R})-1,2-dimethylpyrrolidin-2-yl]carbonylamino]-3-methyl-pentanoyl]-methyl-amino]-4-methyl-pentyl]-1,3-thiazol-4-yl]carbonylamino]-5-(4-aminophenyl)-2-methyl-pentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)[C@H](NC(=O)[C@@]1(C)CCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c2scc(n2)C(=O)N[C@H](C[C@H](C)C(O)=O)Cc3ccc(N)cc3)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
 6YK  6YK  '(2~{S},4~{R})-4-[[2-[(1~{R},3~{R})-1-acetyloxy-3-[[(2~{S},3~{S})-2-[[(2~{R})-1,2-dimethylpyrrolidin-2-yl]carbonylamino]-3-methyl-pentanoyl]-methyl-amino]-4-methyl-pentyl]-1,3-thiazol-4-yl]carbonylamino]-5-(4-aminophenyl)-2-methyl-pentanoic acid'  peptide  109  52  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6YK
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
 6YK  C36  C  CH2    0  -0.257   8.1541  -2.4248  -0.3430
 6YK  C35  C  CH2    0  -0.454   8.1884  -3.7807   0.3377
 6YK  C33  C  CR5    0   0.030   6.1567  -2.5533   0.9434
 6YK  C34  C  CH2    0  -0.469   6.7328  -3.9809   0.7683
 6YK  C32  C  C      0   0.567   4.9633  -2.3569  -0.0121
 6YK  O7   O  O      0  -0.490   5.0292  -2.7286  -1.1761
 6YK  N6   N  NR5    0  -0.415   7.2524  -1.6774   0.5060
 6YK  C38  C  CH3    0  -0.707   5.8392  -2.2638   2.4078
 6YK  N5   N  NH1    0  -0.633   3.8943  -1.7009   0.4767
 6YK  C5   C  CH1    0  -0.230   2.8331  -1.1928  -0.3533
 6YK  C6   C  C      0   0.602   2.7914   0.3338  -0.1930
 6YK  O1   O  O      0  -0.491   3.3346   0.8592   0.7705
 6YK  C3   C  CH1    0  -0.243   1.4975  -1.9353  -0.1079
 6YK  C2   C  CH2    0  -0.420   1.0398  -1.9962   1.3520
 6YK  C4   C  CH3    0  -0.675   1.6156  -3.3496  -0.6705
 6YK  C1   C  CH3    0  -0.686   0.5215  -0.6936   1.9440
 6YK  N1   N  NT     0  -0.460   2.1804   1.0505  -1.1633
 6YK  C7   C  CH3    0  -0.585   1.4908   0.4632  -2.2989
 6YK  C8   C  CH1    0  -0.091   2.2228   2.5139  -1.1156
 6YK  C29  C  CH1    0  -0.258   3.0187   3.1135  -2.2917
 6YK  C30  C  CH3    0  -0.655   3.3484   4.5774  -2.0038
 6YK  C31  C  CH3    0  -0.655   4.3093   2.3398  -2.5443
 6YK  C9   C  CH2    0  -0.470   0.7989   3.0663  -1.0142
 6YK  C10  C  CH1    0  -0.062   0.2103   2.8544   0.3744
 6YK  O5   O  O2     0  -0.459   0.8349   3.8064   1.2340
 6YK  C27  C  C      0   0.574   0.7460   3.6118   2.5545
 6YK  O6   O  O      0  -0.431   0.1429   2.6914   3.0410
 6YK  C28  C  CH3    0  -0.776   1.4594   4.6753   3.3311
 6YK  C11  C  CR5    0   0.054  -1.2726   3.0300   0.3893
 6YK  N2   N  N      0  -0.394  -2.1066   2.0516   0.3115
 6YK  C12  C  CR5    0   0.220  -3.3959   2.4987   0.2572
 6YK  C14  C  C      0   0.514  -4.5271   1.5389   0.1635
 6YK  O2   O  O      0  -0.493  -5.6785   1.9339   0.0259
 6YK  C13  C  CR15   0  -0.519  -3.5431   3.8499   0.3007
 6YK  S1   S  S2     0   0.272  -2.0097   4.5942   0.4069
 6YK  N3   N  NH1    0  -0.644  -4.1640   0.2557   0.2387
 6YK  C20  C  CR6    0   0.292  -1.6976  -1.2546  -3.7762
 6YK  C21  C  CR16   0  -0.309  -3.0424  -0.8656  -3.8099
 6YK  C18  C  CR16   0  -0.321  -2.1016  -2.1847  -1.5801
 6YK  C16  C  CH2    0  -0.541  -4.3436  -2.0760  -0.4359
 6YK  C19  C  CR16   0  -0.315  -1.2484  -1.9375  -2.6445
 6YK  C26  C  C      0   0.434  -7.4435  -2.5561   2.7815
 6YK  C15  C  CH1    0  -0.055  -5.0925  -0.8518   0.0998
 6YK  C17  C  CR6    0   0.120  -3.4366  -1.7956  -1.6032
 6YK  C22  C  CR16   0  -0.290  -3.8862  -1.1372  -2.7469
 6YK  C23  C  CH2    0  -0.397  -5.7861  -1.1468   1.4335
 6YK  C24  C  CH1    0  -0.400  -6.8241  -2.2651   1.3911
 6YK  C25  C  CH3    0  -0.664  -7.9233  -1.9929   0.3640
 6YK  H1   H  HCH2   0   0.226   9.1331  -1.9388  -0.3775
 6YK  H2   H  HCH2   0   0.195   7.7978  -2.5133  -1.3804
 6YK  H3   H  HCH2   0   0.235   8.5465  -4.5767  -0.3150
 6YK  H4   H  HCH2   0   0.228   8.8474  -3.7415   1.2069
 6YK  H5   H  HCH3   0   0.196   6.4637  -0.3121  -0.9418
 6YK  H6   H  HCH3   0   0.236   6.2503   0.1465   0.7528
 6YK  H7   H  HCH3   0   0.238   7.8380   0.2524   0.0108
 6YK  H8   H  HCH2   0   0.246   6.1878  -4.5306   0.0028
 6YK  H9   H  HCH2   0   0.246   6.6499  -4.5550   1.6916
 6YK  H57  H  HCH3   0   0.231   5.6109  -1.2108   2.5880
 6YK  H58  H  HCH3   0   0.235   5.0065  -2.8666   2.7754
 6YK  H59  H  HCH3   0   0.253   6.7135  -2.5046   3.0119
 6YK  H22  H  HNH1   0   0.403   3.9333  -1.3425   1.4166
 6YK  H33  H  HCH1   0   0.277   3.1328  -1.4055  -1.3818
 6YK  H32  H  HCH1   0   0.239   0.7194  -1.4138  -0.6742
 6YK  H30  H  HCH2   0   0.231   0.2324  -2.7329   1.3997
 6YK  H31  H  HCH2   0   0.220   1.8428  -2.4040   1.9732
 6YK  H11  H  HCH3   0   0.238   2.3511  -3.9350  -0.1161
 6YK  H12  H  HCH3   0   0.236   0.6610  -3.8731  -0.5987
 6YK  H13  H  HCH3   0   0.229   1.9167  -3.3442  -1.7195
 6YK  H27  H  HCH3   0   0.237   0.0789  -0.8676   2.9253
 6YK  H28  H  HCH3   0   0.229   1.3044   0.0506   2.0765
 6YK  H29  H  HCH3   0   0.214  -0.2560  -0.2589   1.3112
 6YK  H14  H  HCH3   0   0.259   0.4281   0.3055  -2.1035
 6YK  H15  H  HCH3   0   0.276   1.5712   1.1235  -3.1595
 6YK  H16  H  HCH3   0   0.264   1.9262  -0.4875  -2.5942
 6YK  H21  H  HCH1   0   0.270   2.7633   2.7769  -0.2064
 6YK  H49  H  HCH1   0   0.228   2.4066   3.0807  -3.2006
 6YK  H50  H  HCH3   0   0.221   3.9900   4.6623  -1.1236
 6YK  H51  H  HCH3   0   0.236   3.8821   5.0194  -2.8455
 6YK  H52  H  HCH3   0   0.234   2.4620   5.1874  -1.8306
 6YK  H53  H  HCH3   0   0.234   4.1311   1.3050  -2.8374
 6YK  H54  H  HCH3   0   0.235   4.8824   2.8098  -3.3448
 6YK  H55  H  HCH3   0   0.221   4.9374   2.3290  -1.6505
 6YK  H17  H  HCH2   0   0.269   0.7728   4.1312  -1.2525
 6YK  H18  H  HCH2   0   0.275   0.1505   2.5843  -1.7493
 6YK  H34  H  HCH1   0   0.294   0.4096   1.8361   0.7166
 6YK  H46  H  HCH3   0   0.265   2.0701   5.3188   2.7044
 6YK  H47  H  HCH3   0   0.282   0.7223   5.2906   3.8492
 6YK  H48  H  HCH3   0   0.277   2.0840   4.2111   4.0929
 6YK  H19  H  HCR5   0   0.317  -4.4539   4.4269   0.2876
 6YK  H10  H  HNH1   0   0.397  -3.1764   0.0608   0.3202
 6YK  H20  H  HCR6   0   0.252  -3.4275  -0.3454  -4.6794
 6YK  H23  H  HCR6   0   0.237  -1.7106  -2.7024  -0.7099
 6YK  H24  H  HCH2   0   0.243  -3.7577  -2.5196   0.3759
 6YK  H25  H  HCH2   0   0.261  -5.0897  -2.8282  -0.7054
 6YK  H26  H  HCR6   0   0.254  -0.2196  -2.2760  -2.5968
 6YK  H35  H  HCH1   0   0.237  -5.8421  -0.5478  -0.6354
 6YK  H36  H  HCR6   0   0.239  -4.9214  -0.8219  -2.8165
 6YK  H37  H  HNH2   0   0.374  -0.0207  -1.5184  -4.8858
 6YK  H38  H  HNH2   0   0.376  -1.2622  -0.7663  -5.6971
 6YK  H39  H  HCH2   0   0.213  -5.0124  -1.3885   2.1673
 6YK  H40  H  HCH2   0   0.221  -6.2644  -0.2277   1.7814
 6YK  H41  H  HCH1   0   0.224  -6.3257  -3.1965   1.0920
 6YK  H42  H  HCH3   0   0.211  -8.4323  -1.0483   0.5719
 6YK  H43  H  HCH3   0   0.215  -7.5326  -1.9336  -0.6536
 6YK  H44  H  HCH3   0   0.228  -8.6687  -2.7857   0.3781
 6YK  C37  C  CH3    0  -0.536   6.9275  -0.3476   0.0551
 6YK  N4   N  NH2    0  -0.859  -0.8304  -0.9250  -4.8004
 6YK  O3   O  O      0  -0.602  -7.0114  -1.9200   3.7630
 6YK  O4   O  OC    -1  -0.623  -8.3328  -3.4326   2.8108

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
 6YK  C25  C24  single    1.529  0.020  1.529
 6YK  C23  C24  single    1.526  0.020  1.526
 6YK  C23  C15  single    1.532  0.020  1.532
 6YK  C24  C26  single    1.550  0.020  1.550
 6YK  C16  C15  single    1.532  0.020  1.532
 6YK  C16  C17  single    1.505  0.020  1.505
 6YK  C15  N3   single    1.452  0.020  1.452
 6YK  N3   C14  single    1.336  0.020  1.336
 6YK  C22  C17  aromatic  1.394  0.020  1.394
 6YK  C22  C21  aromatic  1.384  0.020  1.384
 6YK  C26  O3   deloc     1.247  0.020  1.247
 6YK  C26  O4   deloc     1.249  0.020  1.249
 6YK  C13  S1   aromatic  1.708  0.020  1.708
 6YK  C13  C12  aromatic  1.360  0.020  1.360
 6YK  C17  C18  aromatic  1.391  0.020  1.391
 6YK  C14  C12  single    1.486  0.020  1.486
 6YK  C14  O2   double    1.225  0.020  1.225
 6YK  S1   C11  aromatic  1.729  0.020  1.729
 6YK  C21  C20  aromatic  1.400  0.020  1.400
 6YK  C12  N2   aromatic  1.366  0.020  1.366
 6YK  C18  C19  aromatic  1.386  0.020  1.386
 6YK  C4   C3   single    1.527  0.020  1.527
 6YK  O6   C27  double    1.203  0.020  1.203
 6YK  C11  N2   aromatic  1.288  0.020  1.288
 6YK  C11  C10  single    1.493  0.020  1.493
 6YK  C28  C27  single    1.498  0.020  1.498
 6YK  C1   C2   single    1.522  0.020  1.522
 6YK  C27  O5   single    1.338  0.020  1.338
 6YK  C20  C19  aromatic  1.396  0.020  1.396
 6YK  C20  N4   single    1.382  0.020  1.382
 6YK  C2   C3   single    1.531  0.020  1.531
 6YK  O5   C10  single    1.427  0.020  1.427
 6YK  C10  C9   single    1.523  0.020  1.523
 6YK  C3   C5   single    1.548  0.020  1.548
 6YK  C9   C8   single    1.531  0.020  1.531
 6YK  C5   C6   single    1.536  0.020  1.536
 6YK  C5   N5   single    1.440  0.020  1.440
 6YK  C6   O1   double    1.225  0.020  1.225
 6YK  C6   N1   single    1.352  0.020  1.352
 6YK  N1   C7   single    1.453  0.020  1.453
 6YK  N1   C8   single    1.465  0.020  1.465
 6YK  C8   C29  single    1.541  0.020  1.541
 6YK  N5   C32  single    1.346  0.020  1.346
 6YK  C29  C30  single    1.528  0.020  1.528
 6YK  C29  C31  single    1.526  0.020  1.526
 6YK  C32  O7   double    1.224  0.020  1.224
 6YK  C32  C33  single    1.541  0.020  1.541
 6YK  C34  C33  single    1.549  0.020  1.549
 6YK  C34  C35  single    1.531  0.020  1.531
 6YK  C37  N6   single    1.441  0.020  1.441
 6YK  C33  N6   single    1.469  0.020  1.469
 6YK  C33  C38  single    1.526  0.020  1.526
 6YK  C35  C36  single    1.518  0.020  1.518
 6YK  C36  N6   single    1.446  0.020  1.446
 6YK  C36  H1   single    0.970  0.020  1.090
 6YK  C36  H2   single    0.970  0.020  1.090
 6YK  C35  H3   single    0.970  0.020  1.090
 6YK  C35  H4   single    0.970  0.020  1.090
 6YK  C37  H5   single    0.970  0.020  1.090
 6YK  C37  H6   single    0.970  0.020  1.090
 6YK  C37  H7   single    0.970  0.020  1.090
 6YK  C34  H8   single    0.970  0.020  1.090
 6YK  C34  H9   single    0.970  0.020  1.090
 6YK  N3   H10  single    0.860  0.020  1.020
 6YK  C4   H11  single    0.970  0.020  1.090
 6YK  C4   H12  single    0.970  0.020  1.090
 6YK  C4   H13  single    0.970  0.020  1.090
 6YK  C7   H14  single    0.970  0.020  1.090
 6YK  C7   H15  single    0.970  0.020  1.090
 6YK  C7   H16  single    0.970  0.020  1.090
 6YK  C9   H17  single    0.970  0.020  1.090
 6YK  C9   H18  single    0.970  0.020  1.090
 6YK  C13  H19  single    0.930  0.020  1.080
 6YK  C21  H20  single    0.930  0.020  1.080
 6YK  C8   H21  single    0.970  0.020  1.090
 6YK  N5   H22  single    0.860  0.020  1.020
 6YK  C18  H23  single    0.930  0.020  1.080
 6YK  C16  H24  single    0.970  0.020  1.090
 6YK  C16  H25  single    0.970  0.020  1.090
 6YK  C19  H26  single    0.930  0.020  1.080
 6YK  C1   H27  single    0.970  0.020  1.090
 6YK  C1   H28  single    0.970  0.020  1.090
 6YK  C1   H29  single    0.970  0.020  1.090
 6YK  C2   H30  single    0.970  0.020  1.090
 6YK  C2   H31  single    0.970  0.020  1.090
 6YK  C3   H32  single    0.970  0.020  1.090
 6YK  C5   H33  single    0.970  0.020  1.090
 6YK  C10  H34  single    0.970  0.020  1.090
 6YK  C15  H35  single    0.970  0.020  1.090
 6YK  C22  H36  single    0.930  0.020  1.080
 6YK  N4   H37  single    0.890  0.020  1.040
 6YK  N4   H38  single    0.890  0.020  1.040
 6YK  C23  H39  single    0.970  0.020  1.090
 6YK  C23  H40  single    0.970  0.020  1.090
 6YK  C24  H41  single    0.970  0.020  1.090
 6YK  C25  H42  single    0.970  0.020  1.090
 6YK  C25  H43  single    0.970  0.020  1.090
 6YK  C25  H44  single    0.970  0.020  1.090
 6YK  C28  H46  single    0.970  0.020  1.090
 6YK  C28  H47  single    0.970  0.020  1.090
 6YK  C28  H48  single    0.970  0.020  1.090
 6YK  C29  H49  single    0.970  0.020  1.090
 6YK  C30  H50  single    0.970  0.020  1.090
 6YK  C30  H51  single    0.970  0.020  1.090
 6YK  C30  H52  single    0.970  0.020  1.090
 6YK  C31  H53  single    0.970  0.020  1.090
 6YK  C31  H54  single    0.970  0.020  1.090
 6YK  C31  H55  single    0.970  0.020  1.090
 6YK  C38  H57  single    0.970  0.020  1.090
 6YK  C38  H58  single    0.970  0.020  1.090
 6YK  C38  H59  single    0.970  0.020  1.090

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
 6YK  H2   C36  H1   107.21  3.000
 6YK  H2   C36  N6   113.15  3.000
 6YK  H1   C36  N6   110.31  3.000
 6YK  H2   C36  C35  110.99  3.000
 6YK  H1   C36  C35  113.01  3.000
 6YK  N6   C36  C35  102.27  3.000
 6YK  H4   C35  H3   107.75  3.000
 6YK  H4   C35  C34  110.78  3.000
 6YK  H3   C35  C34  112.66  3.000
 6YK  H4   C35  C36  109.80  3.000
 6YK  H3   C35  C36  113.04  3.000
 6YK  C34  C35  C36  102.79  3.000
 6YK  C38  C33  N6   109.13  3.000
 6YK  C38  C33  C32  114.18  3.000
 6YK  N6   C33  C32  108.47  3.000
 6YK  C38  C33  C34  111.14  3.000
 6YK  N6   C33  C34  103.79  3.000
 6YK  C32  C33  C34  109.59  3.000
 6YK  H9   C34  H8   106.94  3.000
 6YK  H9   C34  C33  111.17  3.000
 6YK  H8   C34  C33  111.02  3.000
 6YK  H9   C34  C35  112.29  3.000
 6YK  H8   C34  C35  110.13  3.000
 6YK  C33  C34  C35  105.36  3.000
 6YK  N5   C32  O7   122.43  3.000
 6YK  O7   C32  C33  120.62  3.000
 6YK  N5   C32  C33  116.86  3.000
 6YK  C37  N6   C33  118.36  3.000
 6YK  C33  N6   C36  109.36  3.000
 6YK  C37  N6   C36  115.70  3.000
 6YK  H59  C38  H58  107.66  3.000
 6YK  H59  C38  H57  106.81  3.000
 6YK  H58  C38  H57  108.51  3.000
 6YK  H59  C38  C33  108.85  3.000
 6YK  H58  C38  C33  112.15  3.000
 6YK  H57  C38  C33  112.62  3.000
 6YK  H22  N5   C5   116.18  3.000
 6YK  H22  N5   C32  118.80  3.000
 6YK  C5   N5   C32  123.23  3.000
 6YK  H33  C5   C3   107.02  3.000
 6YK  H33  C5   C6   107.42  3.000
 6YK  C3   C5   C6   115.91  3.000
 6YK  H33  C5   N5   105.77  3.000
 6YK  C6   C5   N5   108.10  3.000
 6YK  C3   C5   N5   112.04  3.000
 6YK  N1   C6   O1   122.52  3.000
 6YK  N1   C6   C5   117.67  3.000
 6YK  O1   C6   C5   119.78  3.000
 6YK  H32  C3   C4   107.80  3.000
 6YK  H32  C3   C2   107.44  3.000
 6YK  C4   C3   C2   109.74  3.000
 6YK  H32  C3   C5   107.62  3.000
 6YK  C2   C3   C5   115.36  3.000
 6YK  C4   C3   C5   108.62  3.000
 6YK  H31  C2   H30  105.42  3.000
 6YK  H31  C2   C1   110.37  3.000
 6YK  H30  C2   C1   107.95  3.000
 6YK  H31  C2   C3   109.68  3.000
 6YK  H30  C2   C3   106.80  3.000
 6YK  C1   C2   C3   116.03  3.000
 6YK  H13  C4   H12  107.87  3.000
 6YK  H13  C4   H11  107.76  3.000
 6YK  H12  C4   H11  107.38  3.000
 6YK  H13  C4   C3   111.78  3.000
 6YK  H12  C4   C3   110.65  3.000
 6YK  H11  C4   C3   111.21  3.000
 6YK  H29  C1   H28  108.08  3.000
 6YK  H29  C1   H27  107.20  3.000
 6YK  H28  C1   H27  106.95  3.000
 6YK  H29  C1   C2   110.95  3.000
 6YK  H28  C1   C2   112.82  3.000
 6YK  H27  C1   C2   110.59  3.000
 6YK  C8   N1   C7   116.30  3.000
 6YK  C8   N1   C6   119.55  3.000
 6YK  C7   N1   C6   124.14  3.000
 6YK  H16  C7   H15  106.65  3.000
 6YK  H16  C7   H14  108.19  3.000
 6YK  H15  C7   H14  107.53  3.000
 6YK  H16  C7   N1   112.09  3.000
 6YK  H15  C7   N1   109.76  3.000
 6YK  H14  C7   N1   112.36  3.000
 6YK  H21  C8   C9   108.60  3.000
 6YK  H21  C8   C29  106.65  3.000
 6YK  C9   C8   C29  112.98  3.000
 6YK  H21  C8   N1   106.41  3.000
 6YK  C29  C8   N1   112.25  3.000
 6YK  C9   C8   N1   109.62  3.000
 6YK  H49  C29  C31  108.66  3.000
 6YK  H49  C29  C30  107.78  3.000
 6YK  C31  C29  C30  109.54  3.000
 6YK  H49  C29  C8   109.43  3.000
 6YK  C31  C29  C8   111.46  3.000
 6YK  C30  C29  C8   109.89  3.000
 6YK  H52  C30  H51  107.09  3.000
 6YK  H52  C30  H50  107.83  3.000
 6YK  H51  C30  H50  107.64  3.000
 6YK  H52  C30  C29  112.99  3.000
 6YK  H51  C30  C29  110.40  3.000
 6YK  H50  C30  C29  110.67  3.000
 6YK  H55  C31  H54  107.61  3.000
 6YK  H55  C31  H53  107.73  3.000
 6YK  H54  C31  H53  107.31  3.000
 6YK  H55  C31  C29  110.85  3.000
 6YK  H54  C31  C29  110.32  3.000
 6YK  H53  C31  C29  112.80  3.000
 6YK  H18  C9   H17  105.63  3.000
 6YK  H18  C9   C10  108.83  3.000
 6YK  H17  C9   C10  109.00  3.000
 6YK  H18  C9   C8   110.39  3.000
 6YK  H17  C9   C8   111.09  3.000
 6YK  C10  C9   C8   111.69  3.000
 6YK  H34  C10  C11  106.71  3.000
 6YK  H34  C10  O5   110.70  3.000
 6YK  C11  C10  O5   110.50  3.000
 6YK  H34  C10  C9   110.17  3.000
 6YK  O5   C10  C9   106.70  3.000
 6YK  C11  C10  C9   112.12  3.000
 6YK  C27  O5   C10  117.94  3.000
 6YK  C28  C27  O6   124.92  3.000
 6YK  C28  C27  O5   112.14  3.000
 6YK  O6   C27  O5   122.94  3.000
 6YK  H48  C28  H47  107.20  3.000
 6YK  H48  C28  H46  109.49  3.000
 6YK  H47  C28  H46  108.65  3.000
 6YK  H48  C28  C27  109.46  3.000
 6YK  H47  C28  C27  108.96  3.000
 6YK  H46  C28  C27  112.91  3.000
 6YK  S1   C11  N2   114.31  3.000
 6YK  N2   C11  C10  123.58  3.000
 6YK  S1   C11  C10  121.99  3.000
 6YK  C12  N2   C11  111.41  3.000
 6YK  C13  C12  C14  124.14  3.000
 6YK  C14  C12  N2   120.64  3.000
 6YK  C13  C12  N2   115.22  3.000
 6YK  N3   C14  O2   124.86  3.000
 6YK  O2   C14  C12  120.95  3.000
 6YK  N3   C14  C12  114.19  3.000
 6YK  H19  C13  S1   121.74  3.000
 6YK  H19  C13  C12  128.51  3.000
 6YK  S1   C13  C12  109.75  3.000
 6YK  C13  S1   C11   89.31  3.000
 6YK  H10  N3   C15  119.07  3.000
 6YK  H10  N3   C14  117.11  3.000
 6YK  C15  N3   C14  123.61  3.000
 6YK  N4   C20  C19  121.04  3.000
 6YK  N4   C20  C21  121.24  3.000
 6YK  C19  C20  C21  117.67  3.000
 6YK  H20  C21  C22  119.58  3.000
 6YK  H20  C21  C20  119.59  3.000
 6YK  C22  C21  C20  120.83  3.000
 6YK  H23  C18  C17  119.51  3.000
 6YK  H23  C18  C19  118.62  3.000
 6YK  C17  C18  C19  121.87  3.000
 6YK  H25  C16  H24  105.62  3.000
 6YK  H25  C16  C17  110.38  3.000
 6YK  H24  C16  C17  109.16  3.000
 6YK  H25  C16  C15  107.60  3.000
 6YK  H24  C16  C15  109.03  3.000
 6YK  C17  C16  C15  114.65  3.000
 6YK  H26  C19  C18  119.64  3.000
 6YK  H26  C19  C20  119.59  3.000
 6YK  C18  C19  C20  120.77  3.000
 6YK  O4   C26  O3   125.89  3.000
 6YK  O4   C26  C24  115.94  3.000
 6YK  O3   C26  C24  118.16  3.000
 6YK  H35  C15  C23  109.19  3.000
 6YK  H35  C15  C16  108.80  3.000
 6YK  C23  C15  C16  111.83  3.000
 6YK  H35  C15  N3   106.91  3.000
 6YK  C16  C15  N3   109.29  3.000
 6YK  C23  C15  N3   110.68  3.000
 6YK  C22  C17  C16  122.01  3.000
 6YK  C22  C17  C18  117.09  3.000
 6YK  C16  C17  C18  120.90  3.000
 6YK  H36  C22  C17  119.86  3.000
 6YK  H36  C22  C21  118.40  3.000
 6YK  C17  C22  C21  121.74  3.000
 6YK  H40  C23  H39  106.38  3.000
 6YK  H40  C23  C24  109.11  3.000
 6YK  H39  C23  C24  109.75  3.000
 6YK  H40  C23  C15  108.25  3.000
 6YK  H39  C23  C15  107.85  3.000
 6YK  C24  C23  C15  115.14  3.000
 6YK  H41  C24  C25  107.12  3.000
 6YK  H41  C24  C23  108.68  3.000
 6YK  C25  C24  C23  112.16  3.000
 6YK  H41  C24  C26  105.46  3.000
 6YK  C23  C24  C26  112.61  3.000
 6YK  C25  C24  C26  110.42  3.000
 6YK  H44  C25  H43  107.27  3.000
 6YK  H44  C25  H42  107.95  3.000
 6YK  H43  C25  H42  107.28  3.000
 6YK  H44  C25  C24  110.73  3.000
 6YK  H43  C25  C24  112.25  3.000
 6YK  H42  C25  C24  111.16  3.000
 6YK  H7   C37  H6   107.15  3.000
 6YK  H7   C37  H5   107.29  3.000
 6YK  H6   C37  H5   107.66  3.000
 6YK  H7   C37  N6   109.38  3.000
 6YK  H6   C37  N6   110.97  3.000
 6YK  H5   C37  N6   114.10  3.000
 6YK  H38  N4   H37  111.21  3.000
 6YK  H38  N4   C20  115.35  3.000
 6YK  H37  N4   C20  115.26  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
 6YK  CONST_01  C12  C13  S1   C11    0.00   0.0  0
 6YK  CONST_02  C13  C12  N2   C11    0.00   0.0  0
 6YK  CONST_03  S1   C13  C12  N2     0.00   0.0  0
 6YK  CONST_04  C13  S1   C11  N2     0.00   0.0  0
 6YK  CONST_05  S1   C11  N2   C12    0.00   0.0  0
 6YK  CONST_06  C17  C22  C21  C20    0.00   0.0  0
 6YK  CONST_07  C17  C18  C19  C20    0.00   0.0  0
 6YK  CONST_08  C18  C17  C22  C21    0.00   0.0  0
 6YK  CONST_09  C18  C19  C20  C21    0.00   0.0  0
 6YK  CONST_10  C22  C17  C18  C19    0.00   0.0  0
 6YK  CONST_11  C22  C21  C20  C19    0.00   0.0  0
 6YK  CONST_12  C13  S1   C11  C10  180.00   0.0  0
 6YK  CONST_13  C12  N2   C11  C10  180.00   0.0  0
 6YK  CONST_14  C14  C12  N2   C11  180.00   0.0  0
 6YK  CONST_15  S1   C13  C12  C14  180.00   0.0  0
 6YK  CONST_16  C16  C17  C22  C21  180.00   0.0  0
 6YK  CONST_17  N4   C20  C19  C18  180.00   0.0  0
 6YK  CONST_18  C19  C18  C17  C16  180.00   0.0  0
 6YK  CONST_19  N4   C20  C21  C22  180.00   0.0  0
 6YK  CONST_20  H19  C13  S1   C11  180.00   0.0  0
 6YK  CONST_21  H36  C22  C21  C20  180.00   0.0  0
 6YK  CONST_22  H23  C18  C19  C20  180.00   0.0  0
 6YK  CONST_23  H26  C19  C20  C21  180.00   0.0  0
 6YK  CONST_24  H20  C21  C20  C19  180.00   0.0  0
 6YK  CONST_27  C5   N5   C32  C33  180.00   0.0  0
 6YK  CONST_28  C15  N3   C14  C12  180.00   0.0  0
 6YK  CONST_29  H22  N5   C32  C33    0.00   0.0  0
 6YK  CONST_30  H10  N3   C14  C12    0.00   0.0  0
 6YK  CONST_31  C5   N5   C32  O7     0.00   0.0  0
 6YK  CONST_32  C7   N1   C6   C5     0.00   0.0  0
 6YK  CONST_33  C8   N1   C6   C5   180.00   0.0  0
 6YK  CONST_34  C7   N1   C6   O1   180.00   0.0  0
 6YK  CONST_35  C8   N1   C6   O1     0.00   0.0  0
 6YK  CONST_36  C15  N3   C14  O2     0.00   0.0  0
 6YK  Var_01    C33  C34  C35  C36  -26.77  30.0  1
 6YK  Var_02    C33  N6   C36  C35  -38.67  30.0  1
 6YK  Var_03    N6   C36  C35  C34   39.32  30.0  1
 6YK  Var_04    N3   C14  C12  N2     4.67  30.0  2
 6YK  Var_05    C15  C16  C17  C18  127.33  30.0  2
 6YK  Var_06    H5   C37  N6   C36   58.52  30.0  3
 6YK  Var_07    O6   C27  O5   C10   -1.61  30.0  2
 6YK  Var_08    H14  C7   N1   C6    91.59  30.0  3
 6YK  Var_09    H27  C1   C2   C3   171.23  30.0  3
 6YK  Var_10    H50  C30  C29  C8    62.86  30.0  3
 6YK  Var_11    H53  C31  C29  C8    62.95  30.0  3
 6YK  Var_12    H46  C28  C27  O5   -10.15  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
 6YK  chir_01  C33  C34  N6   C38  positiv
 6YK  chir_02  C5   N5   C3   C6   negativ
 6YK  chir_03  C3   C5   C2   C4   positiv
 6YK  chir_04  C8   N1   C29  C9   negativ
 6YK  chir_05  C10  O5   C11  C9   negativ
 6YK  chir_06  C15  N3   C23  C16  positiv
 6YK  chir_07  C24  C25  C23  C26  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
 6YK  plan-1  C26  0.020
 6YK  plan-1  C24  0.020
 6YK  plan-1  O3   0.020
 6YK  plan-1  O4   0.020
 6YK  plan-2  O5   0.020
 6YK  plan-2  C27  0.020
 6YK  plan-2  O6   0.020
 6YK  plan-2  C28  0.020
 6YK  plan-3  C10  0.020
 6YK  plan-3  C11  0.020
 6YK  plan-3  N2   0.020
 6YK  plan-3  C12  0.020
 6YK  plan-3  C14  0.020
 6YK  plan-3  C13  0.020
 6YK  plan-3  S1   0.020
 6YK  plan-3  H19  0.020
 6YK  plan-4  C20  0.020
 6YK  plan-4  C21  0.020
 6YK  plan-4  C18  0.020
 6YK  plan-4  C16  0.020
 6YK  plan-4  C19  0.020
 6YK  plan-4  C17  0.020
 6YK  plan-4  C22  0.020
 6YK  plan-4  H20  0.020
 6YK  plan-4  H23  0.020
 6YK  plan-4  H26  0.020
 6YK  plan-4  H36  0.020
 6YK  plan-4  N4   0.020
 6YK  plan-5  C5   0.020
 6YK  plan-5  C6   0.020
 6YK  plan-5  O1   0.020
 6YK  plan-5  N1   0.020
 6YK  plan-5  C7   0.020
 6YK  plan-5  C8   0.020
 6YK  plan-6  C12  0.020
 6YK  plan-6  C14  0.020
 6YK  plan-6  O2   0.020
 6YK  plan-6  N3   0.020
 6YK  plan-6  C15  0.020
 6YK  plan-6  H10  0.020
 6YK  plan-7  C20  0.020
 6YK  plan-7  H37  0.020
 6YK  plan-7  H38  0.020
 6YK  plan-7  N4   0.020
 6YK  plan-8  C33  0.020
 6YK  plan-8  C32  0.020
 6YK  plan-8  O7   0.020
 6YK  plan-8  N5   0.020
 6YK  plan-8  C5   0.020
 6YK  plan-8  H22  0.020

