# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 30 04:43:53 2020
#   Inital geometry file: a 223 line input string
#   Ligand name: (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-{[S-methyl-N-(phenylacetyl)-L-cysteinyl]amino}-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)N[C@@H]4[C@H](O)Cc5ccccc45
#
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
 K95  K95  (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-{[S-methyl-N-(phenylacetyl)-L-cysteinyl]amino}-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide  peptide  93  49  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_K95
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
 K95  CBH   C  C     0   0.583   5.4388   0.0242   0.0039
 K95  CAX   C  CH2   0  -0.698   6.1690   0.3695   1.2919
 K95  CBL   C  CR6   0   0.163   7.0212   1.5960   1.1733
 K95  CAR   C  CR16  0  -0.322   6.6825   2.7693   1.8383
 K95  CAL   C  CR16  0  -0.241   7.4719   3.9078   1.7238
 K95  CAJ   C  CR16  0  -0.270   8.6154   3.8831   0.9388
 K95  CAM   C  CR16  0  -0.244   8.9671   2.7127   0.2758
 K95  CAS   C  CR16  0  -0.289   8.1755   1.5801   0.3933
 K95  OAD   O  O     0  -0.474   5.3637   0.7881  -0.9417
 K95  N     N  NH1   0  -0.625   4.8794  -1.2036   0.0176
 K95  CA    C  CH1   0  -0.238   4.0008  -1.7012  -1.0103
 K95  CB    C  CH2   0  -0.541   4.3640  -3.1265  -1.4084
 K95  SBF   S  S2    0  -0.026   6.0801  -3.1745  -1.9941
 K95  CAA   C  CH3   0  -0.764   6.1062  -4.8503  -2.6672
 K95  C     C  C     0   0.588   2.5629  -1.6722  -0.4867
 K95  O     O  O     0  -0.480   2.2792  -2.2004   0.5759
 K95  CBK   C  C     0   0.532  -2.0767  -1.3724  -1.3962
 K95  NBD   N  NH1   0  -0.632   1.6832  -1.0428  -1.2784
 K95  OAG   O  O     0  -0.478  -2.8529  -0.6573  -2.0151
 K95  CBR   C  CH1   0  -0.068  -0.6364  -1.5105  -1.8829
 K95  CBM   C  CR6   0   0.143   0.9086   1.3485   0.2433
 K95  CBB   C  CH2   0  -0.555   0.0607   0.7248  -0.8288
 K95  CAK   C  CR16  0  -0.277   2.5117   2.4075   2.2784
 K95  CBS   C  CH1   0  -0.106   0.3122  -0.7873  -0.9076
 K95  OAI   O  OH1   0  -0.662  -0.5225  -1.0091  -3.1786
 K95  CAU   C  CR16  0  -0.310   0.4601   1.3725   1.5629
 K95  CAT   C  CR16  0  -0.299   2.1715   1.8598  -0.0400
 K95  CAO   C  CR16  0  -0.240   1.2527   1.8980   2.5735
 K95  CAN   C  CR16  0  -0.241   2.9684   2.3864   0.9679
 K95  CBJ   C  C     0   0.580  -4.0097  -0.3090   0.5625
 K95  NBV   N  NR5   0  -0.468  -2.4330  -1.9976  -0.2603
 K95  OAF   O  O     0  -0.470  -3.1126   0.4324   0.9218
 K95  CBU   C  CR15  0  -0.109  -3.7741  -1.7875   0.2531
 K95  CBW   C  CR5   0  -0.283  -3.9458  -2.6671   1.5178
 K95  CAZ   C  CH2   0  -0.433  -1.6772  -3.0537   0.3901
 K95  CAC   C  CH3   0  -0.642  -5.3929  -3.0960   1.7102
 K95  CAB   C  CH3   0  -0.630  -3.4087  -2.0249   2.7934
 K95  SBG   S  S2    0   0.061  -2.9354  -4.1381   1.0940
 K95  NBE   N  NH1   0  -0.636  -5.2970   0.0535   0.4575
 K95  OAH   O  OH1   0  -0.670  -7.9098   0.3724   0.9671
 K95  CBT   C  CR15  0  -0.142  -5.7784   1.3804   0.7199
 K95  CBO   C  CR56  0   0.106  -6.0874   2.1993  -0.5091
 K95  CAW   C  CR16  0  -0.329  -5.4400   2.2111  -1.7311
 K95  CAQ   C  CR16  0  -0.263  -5.9039   3.0753  -2.7193
 K95  CBP   C  CR15  0   0.014  -7.1123   1.4094   1.4890
 K95  CBN   C  CR56  0   0.105  -7.1778   3.0242  -0.2579
 K95  CAV   C  CR16  0  -0.338  -7.6374   3.8866  -1.2394
 K95  CAP   C  CR16  0  -0.255  -6.9911   3.9070  -2.4730
 K95  CBA   C  CH2   0  -0.522  -7.6802   2.7947   1.1416
 K95  HAX   H  HCH2  0   0.296   5.4134   0.5064   2.0713
 K95  HAXA  H  HCH2  0   0.291   6.7683  -0.4897   1.6065
 K95  HAR   H  HCR6  0   0.251   5.7956   2.7938   2.4615
 K95  HAL   H  HCR6  0   0.255   7.1922   4.8112   2.2505
 K95  HAJ   H  HCR6  0   0.255   9.2323   4.7675   0.8458
 K95  HAM   H  HCR6  0   0.255   9.8608   2.6838  -0.3344
 K95  HAS   H  HCR6  0   0.247   8.4625   0.6721  -0.1245
 K95  HN    H  HNH1  0   0.405   4.9551  -1.7559   0.8584
 K95  HA    H  HCH1  0   0.287   4.1071  -1.0511  -1.8792
 K95  HB    H  HCH2  0   0.275   4.2391  -3.8082  -0.5645
 K95  HBA   H  HCH2  0   0.284   3.7012  -3.4571  -2.2109
 K95  HAA   H  HCH3  0   0.275   7.1010  -5.0222  -3.0740
 K95  HAAA  H  HCH3  0   0.263   5.9160  -5.5894  -1.8905
 K95  HAAB  H  HCH3  0   0.263   5.3767  -4.9685  -3.4670
 K95  HNBD  H  HNH1  0   0.404   2.0177  -0.6149  -2.1282
 K95  HBR   H  HCH1  0   0.275  -0.3461  -2.5672  -1.9025
 K95  HBB   H  HCH2  0   0.280  -0.9928   0.9016  -0.6072
 K95  HBBA  H  HCH2  0   0.260   0.2724   1.1838  -1.7975
 K95  HAK   H  HCR6  0   0.250   3.1286   2.8222   3.0661
 K95  HBS   H  HCH1  0   0.281   0.1774  -1.2076   0.0891
 K95  HOAI  H  HOH1  0   0.451  -1.2663  -0.4070  -3.3235
 K95  HAU   H  HCR6  0   0.253  -0.5231   0.9789   1.7955
 K95  HAT   H  HCR6  0   0.240   2.5407   1.8490  -1.0580
 K95  HAO   H  HCR6  0   0.251   0.8869   1.9125   3.5924
 K95  HAN   H  HCR6  0   0.252   3.9461   2.7804   0.7218
 K95  HBU   H  HCR5  0   0.293  -4.4988  -2.1215  -0.4974
 K95  HAZ   H  HCH2  0   0.286  -1.0237  -2.6649   1.1723
 K95  HAZA  H  HCH2  0   0.310  -1.0757  -3.6221  -0.3160
 K95  HAC   H  HCH3  0   0.243  -6.0179  -2.2324   1.9465
 K95  HACA  H  HCH3  0   0.251  -5.7946  -3.5775   0.8184
 K95  HACB  H  HCH3  0   0.258  -5.4779  -3.7936   2.5434
 K95  HAB   H  HCH3  0   0.252  -3.4391  -2.7506   3.6048
 K95  HABA  H  HCH3  0   0.251  -2.3827  -1.6715   2.6945
 K95  HABB  H  HCH3  0   0.242  -4.0240  -1.1742   3.0923
 K95  HNBE  H  HNH1  0   0.402  -5.9593  -0.6042   0.0757
 K95  HOAH  H  HOH1  0   0.460  -8.7081   0.3024   1.4985
 K95  HBT   H  HCR5  0   0.288  -5.0252   1.8973   1.3204
 K95  HAW   H  HCR6  0   0.255  -4.6005   1.5523  -1.9211
 K95  HAQ   H  HCR6  0   0.253  -5.4198   3.0961  -3.6873
 K95  HBP   H  HCR5  0   0.236  -6.9540   1.2854   2.5652
 K95  HAV   H  HCR6  0   0.249  -8.4910   4.5296  -1.0625
 K95  HAP   H  HCR6  0   0.253  -7.3446   4.5709  -3.2516
 K95  HBAA  H  HCH2  0   0.256  -7.2678   3.5461   1.8225
 K95  HBAB  H  HCH2  0   0.262  -8.7668   2.8397   1.2388

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
 K95  C    O     double    1.231  0.020  1.231
 K95  C    CA    single    1.525  0.021  1.525
 K95  C    NBD   single    1.340  0.020  1.340
 K95  N    CA    single    1.458  0.019  1.458
 K95  N    CBH   single    1.349  0.020  1.349
 K95  CA   CB    single    1.521  0.033  1.521
 K95  CB   SBF   single    1.814  0.020  1.814
 K95  CAA  SBF   single    1.806  0.020  1.806
 K95  CAB  CBW   single    1.526  0.020  1.526
 K95  CAC  CBW   single    1.522  0.020  1.522
 K95  OAD  CBH   double    1.218  0.020  1.218
 K95  OAF  CBJ   double    1.218  0.020  1.218
 K95  OAG  CBK   double    1.224  0.020  1.224
 K95  OAH  CBP   single    1.409  0.020  1.409
 K95  OAI  CBR   single    1.394  0.020  1.394
 K95  CAJ  CAL   aromatic  1.387  0.020  1.387
 K95  CAJ  CAM   aromatic  1.390  0.020  1.390
 K95  CAK  CAN   aromatic  1.388  0.020  1.388
 K95  CAK  CAO   aromatic  1.390  0.020  1.390
 K95  CAL  CAR   aromatic  1.390  0.020  1.390
 K95  CAM  CAS   aromatic  1.387  0.020  1.387
 K95  CAN  CAT   aromatic  1.389  0.020  1.389
 K95  CAO  CAU   aromatic  1.388  0.020  1.388
 K95  CAP  CAQ   aromatic  1.391  0.020  1.391
 K95  CAP  CAV   aromatic  1.393  0.020  1.393
 K95  CAQ  CAW   aromatic  1.392  0.020  1.392
 K95  CAR  CBL   aromatic  1.391  0.020  1.391
 K95  CAS  CBL   aromatic  1.393  0.020  1.393
 K95  CAT  CBM   aromatic  1.392  0.020  1.392
 K95  CAU  CBM   aromatic  1.394  0.020  1.394
 K95  CAV  CBN   aromatic  1.385  0.020  1.385
 K95  CAW  CBO   aromatic  1.383  0.020  1.383
 K95  CAX  CBH   single    1.520  0.020  1.520
 K95  CAX  CBL   single    1.498  0.020  1.498
 K95  CAZ  SBG   single    1.804  0.020  1.804
 K95  CAZ  NBV   single    1.453  0.020  1.453
 K95  CBA  CBN   single    1.505  0.020  1.505
 K95  CBA  CBP   single    1.537  0.020  1.537
 K95  CBB  CBM   single    1.502  0.020  1.502
 K95  CBB  CBS   single    1.535  0.020  1.535
 K95  NBD  CBS   single    1.443  0.020  1.443
 K95  NBE  CBJ   single    1.341  0.020  1.341
 K95  NBE  CBT   single    1.436  0.020  1.436
 K95  SBG  CBW   single    1.834  0.020  1.834
 K95  CBJ  CBU   single    1.529  0.020  1.529
 K95  CBK  CBR   single    1.527  0.020  1.527
 K95  CBK  NBV   single    1.345  0.020  1.345
 K95  CBN  CBO   aromatic  1.390  0.020  1.390
 K95  CBO  CBT   single    1.509  0.020  1.509
 K95  CBP  CBT   single    1.540  0.020  1.540
 K95  CBR  CBS   single    1.541  0.020  1.541
 K95  CBU  NBV   single    1.451  0.020  1.451
 K95  CBU  CBW   single    1.550  0.020  1.550
 K95  N    HN    single    0.860  0.020  1.020
 K95  CA   HA    single    0.970  0.020  0.970
 K95  CB   HB    single    0.970  0.020  1.090
 K95  CB   HBA   single    0.970  0.020  1.090
 K95  CAA  HAA   single    0.970  0.020  1.090
 K95  CAA  HAAA  single    0.970  0.020  1.090
 K95  CAA  HAAB  single    0.970  0.020  1.090
 K95  CAB  HAB   single    0.970  0.020  1.090
 K95  CAB  HABA  single    0.970  0.020  1.090
 K95  CAB  HABB  single    0.970  0.020  1.090
 K95  CAC  HAC   single    0.970  0.020  1.090
 K95  CAC  HACA  single    0.970  0.020  1.090
 K95  CAC  HACB  single    0.970  0.020  1.090
 K95  OAH  HOAH  single    0.850  0.020  0.980
 K95  OAI  HOAI  single    0.850  0.020  0.980
 K95  CAJ  HAJ   single    0.930  0.020  1.080
 K95  CAK  HAK   single    0.930  0.020  1.080
 K95  CAL  HAL   single    0.930  0.020  1.080
 K95  CAM  HAM   single    0.930  0.020  1.080
 K95  CAN  HAN   single    0.930  0.020  1.080
 K95  CAO  HAO   single    0.930  0.020  1.080
 K95  CAP  HAP   single    0.930  0.020  1.080
 K95  CAQ  HAQ   single    0.930  0.020  1.080
 K95  CAR  HAR   single    0.930  0.020  1.080
 K95  CAS  HAS   single    0.930  0.020  1.080
 K95  CAT  HAT   single    0.930  0.020  1.080
 K95  CAU  HAU   single    0.930  0.020  1.080
 K95  CAV  HAV   single    0.930  0.020  1.080
 K95  CAW  HAW   single    0.930  0.020  1.080
 K95  CAX  HAX   single    0.970  0.020  1.090
 K95  CAX  HAXA  single    0.970  0.020  1.090
 K95  CAZ  HAZ   single    0.970  0.020  1.090
 K95  CAZ  HAZA  single    0.970  0.020  1.090
 K95  CBA  HBAA  single    0.970  0.020  1.090
 K95  CBA  HBAB  single    0.970  0.020  1.090
 K95  CBB  HBB   single    0.970  0.020  1.090
 K95  CBB  HBBA  single    0.970  0.020  1.090
 K95  NBD  HNBD  single    0.860  0.020  1.020
 K95  NBE  HNBE  single    0.860  0.020  1.020
 K95  CBP  HBP   single    0.970  0.020  1.090
 K95  CBR  HBR   single    0.970  0.020  1.090
 K95  CBS  HBS   single    0.970  0.020  1.090
 K95  CBT  HBT   single    0.970  0.020  1.090
 K95  CBU  HBU   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
 K95  N     CBH  OAD   123.58  3.000
 K95  OAD   CBH  CAX   123.02  3.000
 K95  N     CBH  CAX   113.40  3.000
 K95  HAXA  CAX  HAX   105.77  3.000
 K95  HAXA  CAX  CBL   110.74  3.000
 K95  HAX   CAX  CBL   110.29  3.000
 K95  HAXA  CAX  CBH   109.18  3.000
 K95  HAX   CAX  CBH   107.47  3.000
 K95  CBL   CAX  CBH   113.08  3.000
 K95  CAS   CBL  CAR   118.63  3.000
 K95  CAS   CBL  CAX   120.41  3.000
 K95  CAR   CBL  CAX   120.95  3.000
 K95  HAR   CAR  CAL   119.57  3.000
 K95  HAR   CAR  CBL   119.55  3.000
 K95  CAL   CAR  CBL   120.88  3.000
 K95  HAL   CAL  CAJ   120.21  3.000
 K95  HAL   CAL  CAR   119.78  3.000
 K95  CAJ   CAL  CAR   120.01  3.000
 K95  HAJ   CAJ  CAM   120.18  3.000
 K95  HAJ   CAJ  CAL   120.26  3.000
 K95  CAM   CAJ  CAL   119.56  3.000
 K95  HAM   CAM  CAS   119.82  3.000
 K95  HAM   CAM  CAJ   120.01  3.000
 K95  CAS   CAM  CAJ   120.18  3.000
 K95  HAS   CAS  CAM   119.50  3.000
 K95  HAS   CAS  CBL   119.76  3.000
 K95  CAM   CAS  CBL   120.74  3.000
 K95  HN    N    CA    116.83  3.000
 K95  HN    N    CBH   118.39  3.000
 K95  CA    N    CBH   124.04  3.000
 K95  HA    CA   C     110.00  3.000
 K95  HA    CA   CB    109.00  3.000
 K95  C     CA   CB    110.50  1.500
 K95  HA    CA   N     110.00  3.000
 K95  CB    CA   N     110.40  1.500
 K95  C     CA   N     111.00  2.800
 K95  HBA   CB   HB    108.03  3.000
 K95  HBA   CB   SBF   109.20  3.000
 K95  HB    CB   SBF   109.95  3.000
 K95  HBA   CB   CA    109.30  3.000
 K95  HB    CB   CA    110.78  3.000
 K95  SBF   CB   CA    109.55  3.000
 K95  CAA   SBF  CB     99.12  3.000
 K95  HAAB  CAA  HAAA  109.46  3.000
 K95  HAAB  CAA  HAA   108.70  3.000
 K95  HAAA  CAA  HAA   108.61  3.000
 K95  HAAB  CAA  SBF   111.39  3.000
 K95  HAAA  CAA  SBF   111.19  3.000
 K95  HAA   CAA  SBF   107.40  3.000
 K95  NBD   C    O     124.40  3.000
 K95  NBD   C    CA    115.05  3.000
 K95  O     C    CA    120.80  1.700
 K95  NBV   CBK  CBR   118.51  3.000
 K95  NBV   CBK  OAG   122.07  3.000
 K95  CBR   CBK  OAG   119.35  3.000
 K95  HNBD  NBD  CBS   117.16  3.000
 K95  HNBD  NBD  C     118.63  3.000
 K95  CBS   NBD  C     123.71  3.000
 K95  HBR   CBR  OAI   107.97  3.000
 K95  HBR   CBR  CBS   107.51  3.000
 K95  OAI   CBR  CBS   111.67  3.000
 K95  HBR   CBR  CBK   110.05  3.000
 K95  CBS   CBR  CBK   109.67  3.000
 K95  OAI   CBR  CBK   109.93  3.000
 K95  CAT   CBM  CAU   118.58  3.000
 K95  CAU   CBM  CBB   120.08  3.000
 K95  CAT   CBM  CBB   121.29  3.000
 K95  HBBA  CBB  HBB   107.40  3.000
 K95  HBBA  CBB  CBS   109.67  3.000
 K95  HBB   CBB  CBS   109.16  3.000
 K95  HBBA  CBB  CBM   110.42  3.000
 K95  HBB   CBB  CBM   109.44  3.000
 K95  CBS   CBB  CBM   110.68  3.000
 K95  HAK   CAK  CAN   120.34  3.000
 K95  HAK   CAK  CAO   120.12  3.000
 K95  CAN   CAK  CAO   119.54  3.000
 K95  HBS   CBS  CBB   108.22  3.000
 K95  HBS   CBS  CBR   108.76  3.000
 K95  CBB   CBS  CBR   113.21  3.000
 K95  HBS   CBS  NBD   106.50  3.000
 K95  CBR   CBS  NBD   109.83  3.000
 K95  CBB   CBS  NBD   110.07  3.000
 K95  HOAI  OAI  CBR   107.47  3.000
 K95  HAU   CAU  CAO   119.94  3.000
 K95  HAU   CAU  CBM   119.25  3.000
 K95  CAO   CAU  CBM   120.81  3.000
 K95  HAT   CAT  CAN   119.37  3.000
 K95  HAT   CAT  CBM   119.81  3.000
 K95  CAN   CAT  CBM   120.82  3.000
 K95  HAO   CAO  CAU   119.83  3.000
 K95  HAO   CAO  CAK   120.06  3.000
 K95  CAU   CAO  CAK   120.11  3.000
 K95  HAN   CAN  CAT   119.43  3.000
 K95  HAN   CAN  CAK   120.42  3.000
 K95  CAT   CAN  CAK   120.15  3.000
 K95  NBE   CBJ  CBU   113.17  3.000
 K95  CBU   CBJ  OAF   122.33  3.000
 K95  NBE   CBJ  OAF   124.43  3.000
 K95  CAZ   NBV  CBU   115.32  3.000
 K95  CBU   NBV  CBK   118.45  3.000
 K95  CAZ   NBV  CBK   125.34  3.000
 K95  HBU   CBU  CBW   108.22  3.000
 K95  HBU   CBU  NBV   108.96  3.000
 K95  CBW   CBU  NBV   107.99  3.000
 K95  HBU   CBU  CBJ   109.36  3.000
 K95  CBW   CBU  CBJ   111.51  3.000
 K95  NBV   CBU  CBJ   110.73  3.000
 K95  SBG   CBW  CAB   109.68  3.000
 K95  SBG   CBW  CAC   109.09  3.000
 K95  CAB   CBW  CAC   110.35  3.000
 K95  SBG   CBW  CBU   101.86  3.000
 K95  CAC   CBW  CBU   111.62  3.000
 K95  CAB   CBW  CBU   113.84  3.000
 K95  HAZA  CAZ  HAZ   108.69  3.000
 K95  HAZA  CAZ  SBG   108.96  3.000
 K95  HAZ   CAZ  SBG   110.63  3.000
 K95  HAZA  CAZ  NBV   112.15  3.000
 K95  HAZ   CAZ  NBV   111.94  3.000
 K95  SBG   CAZ  NBV   104.41  3.000
 K95  HACB  CAC  HACA  108.29  3.000
 K95  HACB  CAC  HAC   107.22  3.000
 K95  HACA  CAC  HAC   108.39  3.000
 K95  HACB  CAC  CBW   110.56  3.000
 K95  HACA  CAC  CBW   111.81  3.000
 K95  HAC   CAC  CBW   110.41  3.000
 K95  HABB  CAB  HABA  107.63  3.000
 K95  HABB  CAB  HAB   107.43  3.000
 K95  HABA  CAB  HAB   108.07  3.000
 K95  HABB  CAB  CBW   111.01  3.000
 K95  HABA  CAB  CBW   113.08  3.000
 K95  HAB   CAB  CBW   109.42  3.000
 K95  CAZ   SBG  CBW    89.56  3.000
 K95  HNBE  NBE  CBT   116.85  3.000
 K95  HNBE  NBE  CBJ   118.92  3.000
 K95  CBT   NBE  CBJ   123.86  3.000
 K95  HOAH  OAH  CBP   108.59  3.000
 K95  HBT   CBT  CBP   108.27  3.000
 K95  HBT   CBT  CBO   109.38  3.000
 K95  CBP   CBT  CBO   102.66  3.000
 K95  HBT   CBT  NBE   107.84  3.000
 K95  CBP   CBT  NBE   113.52  3.000
 K95  CBO   CBT  NBE   114.93  3.000
 K95  CBN   CBO  CAW   121.46  3.000
 K95  CBN   CBO  CBT   109.61  3.000
 K95  CAW   CBO  CBT   128.93  3.000
 K95  HAW   CAW  CAQ   120.72  3.000
 K95  HAW   CAW  CBO   120.82  3.000
 K95  CAQ   CAW  CBO   118.45  3.000
 K95  HAQ   CAQ  CAP   119.76  3.000
 K95  HAQ   CAQ  CAW   119.84  3.000
 K95  CAP   CAQ  CAW   120.39  3.000
 K95  HBP   CBP  CBA   112.19  3.000
 K95  HBP   CBP  CBT   111.32  3.000
 K95  CBA   CBP  CBT   102.95  3.000
 K95  HBP   CBP  OAH   111.26  3.000
 K95  CBT   CBP  OAH   106.94  3.000
 K95  CBA   CBP  OAH   111.76  3.000
 K95  CBA   CBN  CAV   130.05  3.000
 K95  CBA   CBN  CBO   109.85  3.000
 K95  CAV   CBN  CBO   120.11  3.000
 K95  HAV   CAV  CAP   120.10  3.000
 K95  HAV   CAV  CBN   121.02  3.000
 K95  CAP   CAV  CBN   118.87  3.000
 K95  HAP   CAP  CAV   119.63  3.000
 K95  HAP   CAP  CAQ   119.65  3.000
 K95  CAV   CAP  CAQ   120.72  3.000
 K95  HBAB  CBA  HBAA  106.93  3.000
 K95  HBAB  CBA  CBN   114.13  3.000
 K95  HBAA  CBA  CBN   110.37  3.000
 K95  HBAB  CBA  CBP   112.63  3.000
 K95  HBAA  CBA  CBP   109.81  3.000
 K95  CBN   CBA  CBP   102.97  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
 K95  CONST_01  CAJ   CAL  CAR  CBL     0.00   0.0  0
 K95  CONST_02  CAJ   CAM  CAS  CBL     0.00   0.0  0
 K95  CONST_03  CAM   CAJ  CAL  CAR     0.00   0.0  0
 K95  CONST_04  CAM   CAS  CBL  CAR     0.00   0.0  0
 K95  CONST_05  CAS   CAM  CAJ  CAL     0.00   0.0  0
 K95  CONST_06  CAS   CBL  CAR  CAL     0.00   0.0  0
 K95  CONST_07  CAK   CAN  CAT  CBM     0.00   0.0  0
 K95  CONST_08  CAK   CAO  CAU  CBM     0.00   0.0  0
 K95  CONST_09  CAN   CAK  CAO  CAU     0.00   0.0  0
 K95  CONST_10  CAN   CAT  CBM  CAU     0.00   0.0  0
 K95  CONST_11  CAO   CAK  CAN  CAT     0.00   0.0  0
 K95  CONST_12  CAO   CAU  CBM  CAT     0.00   0.0  0
 K95  CONST_13  CAP   CAQ  CAW  CBO     0.00   0.0  0
 K95  CONST_14  CAP   CAV  CBN  CBO     0.00   0.0  0
 K95  CONST_15  CAV   CAP  CAQ  CAW     0.00   0.0  0
 K95  CONST_16  CAV   CBN  CBO  CAW     0.00   0.0  0
 K95  CONST_17  CBN   CAV  CAP  CAQ     0.00   0.0  0
 K95  CONST_18  CBN   CBO  CAW  CAQ     0.00   0.0  0
 K95  CONST_19  CAL   CAR  CBL  CAX   180.00   0.0  0
 K95  CONST_20  CAM   CAS  CBL  CAX   180.00   0.0  0
 K95  CONST_21  CAN   CAT  CBM  CBB   180.00   0.0  0
 K95  CONST_22  CAO   CAU  CBM  CBB   180.00   0.0  0
 K95  CONST_23  HAL   CAL  CAR  CBL   180.00   0.0  0
 K95  CONST_24  HAM   CAM  CAS  CBL   180.00   0.0  0
 K95  CONST_25  HAJ   CAJ  CAL  CAR   180.00   0.0  0
 K95  CONST_26  HAS   CAS  CBL  CAR   180.00   0.0  0
 K95  CONST_27  HAR   CAR  CAL  CAJ   180.00   0.0  0
 K95  CONST_28  HAN   CAN  CAT  CBM   180.00   0.0  0
 K95  CONST_29  HAO   CAO  CAU  CBM   180.00   0.0  0
 K95  CONST_30  HAT   CAT  CAN  CAK   180.00   0.0  0
 K95  CONST_31  HAU   CAU  CAO  CAK   180.00   0.0  0
 K95  CONST_32  HAK   CAK  CAO  CAU   180.00   0.0  0
 K95  CONST_33  HAW   CAW  CBO  CBT     0.00   0.0  0
 K95  CONST_34  HAQ   CAQ  CAW  CBO   180.00   0.0  0
 K95  CONST_35  HAV   CAV  CBN  CBO   180.00   0.0  0
 K95  CONST_36  HAP   CAP  CAQ  CAW   180.00   0.0  0
 K95  CONST_37  CAZ   NBV  CBK  OAG   180.00   0.0  0
 K95  CONST_38  CBU   NBV  CBK  OAG     0.00   0.0  0
 K95  CONST_40  CBU   NBV  CBK  CBR   180.00   0.0  0
 K95  CONST_41  CBT   NBE  CBJ  CBU   180.00   0.0  0
 K95  CONST_42  CBT   NBE  CBJ  OAF     0.00   0.0  0
 K95  CONST_43  HNBE  NBE  CBJ  CBU     0.00   0.0  0
 K95  CONST_44  CA    N    CBH  CAX   180.00   0.0  0
 K95  CONST_45  CA    N    CBH  OAD     0.00   0.0  0
 K95  CONST_46  CBS   NBD  C    CA    180.00   0.0  0
 K95  CONST_47  CBS   NBD  C    O       0.00   0.0  0
 K95  CONST_48  HN    N    CBH  CAX     0.00   0.0  0
 K95  CONST_49  HNBD  NBD  C    CA      0.00   0.0  0
 K95  Var_01    SBG   CAZ  NBV  CBU    23.65  30.0  1
 K95  Var_02    CBP   CBA  CBN  CBO   -20.25  30.0  1
 K95  Var_03    CAB   CBW  SBG  CAZ   -79.61  30.0  1
 K95  Var_04    CAR   CBL  CAX  CBH   110.64  30.0  2
 K95  Var_05    CAT   CBM  CBB  CBS    91.39  30.0  2
 K95  Var_06    HAB   CAB  CBW  CBU  -172.26  30.0  3
 K95  Var_07    HAC   CAC  CBW  CBU   -67.22  30.0  3
 K95  Var_08    N     CBH  CAX  CBL   168.01  30.0  3
 K95  Var_09    HAA   CAA  SBF  CB    179.50  30.0  3
 K95  Var_10    HB    CB   SBF  CAA    68.26  30.0  1

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
 K95  chir_01  CA   C    N    CB   negativ
 K95  chir_02  CBR  OAI  CBK  CBS  positiv
 K95  chir_03  CBS  NBD  CBB  CBR  negativ
 K95  chir_04  CBU  NBV  CBJ  CBW  positiv
 K95  chir_05  CBT  NBE  CBO  CBP  negativ
 K95  chir_06  CBP  OAH  CBT  CBA  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
 K95  plan-1  CAX   0.020
 K95  plan-1  CBL   0.020
 K95  plan-1  CAR   0.020
 K95  plan-1  CAL   0.020
 K95  plan-1  CAJ   0.020
 K95  plan-1  CAM   0.020
 K95  plan-1  CAS   0.020
 K95  plan-1  HAR   0.020
 K95  plan-1  HAL   0.020
 K95  plan-1  HAJ   0.020
 K95  plan-1  HAM   0.020
 K95  plan-1  HAS   0.020
 K95  plan-2  CBT   0.020
 K95  plan-2  CBO   0.020
 K95  plan-2  CAW   0.020
 K95  plan-2  CAQ   0.020
 K95  plan-2  CBN   0.020
 K95  plan-2  CAV   0.020
 K95  plan-2  CAP   0.020
 K95  plan-2  CBA   0.020
 K95  plan-2  HAW   0.020
 K95  plan-2  HAQ   0.020
 K95  plan-2  HAV   0.020
 K95  plan-2  HAP   0.020
 K95  plan-3  CBM   0.020
 K95  plan-3  CBB   0.020
 K95  plan-3  CAK   0.020
 K95  plan-3  CAU   0.020
 K95  plan-3  CAT   0.020
 K95  plan-3  CAO   0.020
 K95  plan-3  CAN   0.020
 K95  plan-3  HAK   0.020
 K95  plan-3  HAU   0.020
 K95  plan-3  HAT   0.020
 K95  plan-3  HAO   0.020
 K95  plan-3  HAN   0.020
 K95  plan-4  CBH   0.020
 K95  plan-4  CAX   0.020
 K95  plan-4  OAD   0.020
 K95  plan-4  N     0.020
 K95  plan-4  CA    0.020
 K95  plan-4  HN    0.020
 K95  plan-5  CA    0.020
 K95  plan-5  C     0.020
 K95  plan-5  O     0.020
 K95  plan-5  NBD   0.020
 K95  plan-5  CBS   0.020
 K95  plan-5  HNBD  0.020
 K95  plan-6  CBK   0.020
 K95  plan-6  OAG   0.020
 K95  plan-6  CBR   0.020
 K95  plan-6  NBV   0.020
 K95  plan-6  CBU   0.020
 K95  plan-6  CAZ   0.020
 K95  plan-7  CBJ   0.020
 K95  plan-7  OAF   0.020
 K95  plan-7  CBU   0.020
 K95  plan-7  NBE   0.020
 K95  plan-7  CBT   0.020
 K95  plan-7  HNBE  0.020

