# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 26 20:34:22 2022
#   Inital geometry file: a 235 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C4CCCCC4)c5cc(OC)c(OCCOc6cccc2c6)c(OC)c5)cc1OC
#
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
 S5W  S5W  'None                     '  ligand  102  51  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_S5W
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
 S5W  CAD  C  CH2   0  -0.423  18.7050  20.1423  10.6891
 S5W  CAE  C  CH2   0  -0.446  19.9613  19.6666   9.9499
 S5W  CAI  C  CH2   0  -0.443  19.9769  20.2098   8.5279
 S5W  CAH  C  CH2   0  -0.424  20.0907  21.7412   8.5451
 S5W  CAF  C  CH2   0  -0.438  19.4933  22.3586   9.8160
 S5W  CBN  C  CH1   0  -0.190  18.2730  21.5689  10.2855
 S5W  CBO  C  CH1   0  -0.503  17.5519  22.2695  11.4515
 S5W  CAA  C  C     0   0.617  16.2963  21.4934  11.8488
 S5W  OAB  O  O     0  -0.488  15.6643  20.8715  11.0060
 S5W  N    N  NT    0  -0.461  15.9157  21.5068  13.1500
 S5W  CBR  C  CH2   0  -0.329  16.4519  22.3724  14.1915
 S5W  CBF  C  CH2   0  -0.424  16.8702  21.5683  15.4122
 S5W  CBM  C  CH2   0  -0.454  15.7164  20.7176  15.9257
 S5W  CB   C  CH2   0  -0.422  15.1403  19.8703  14.7988
 S5W  CA   C  CH1   0  -0.264  14.7834  20.6983  13.5677
 S5W  C    C  C     0   0.607  13.5400  21.5569  13.7792
 S5W  O    O  O     0  -0.429  12.7500  21.4025  14.6743
 S5W  OBL  O  O2    0  -0.455  13.4261  22.4655  12.8230
 S5W  CBK  C  CH1   0  -0.036  12.3854  23.4611  12.8992
 S5W  CBH  C  CH2   0  -0.473  11.9432  23.7354  11.4704
 S5W  CBG  C  CH2   0  -0.517  10.8404  24.7913  11.3959
 S5W  CBE  C  CR6   0   0.131  10.5546  25.1872   9.9743
 S5W  CAS  C  CR16  0  -0.439  11.3082  26.2033   9.3761
 S5W  CBA  C  CR16  0  -0.330   9.5934  24.5443   9.2179
 S5W  CAW  C  CR16  0  -0.368   9.3780  24.8986   7.8855
 S5W  CAT  C  CR6   0   0.293  10.1222  25.9046   7.2936
 S5W  OAO  O  O2    0  -0.463   9.9867  26.3252   6.0191
 S5W  CAM  C  CH3   0  -0.433   8.9894  25.7208   5.2251
 S5W  CAU  C  CR6   0   0.321  11.1048  26.5701   8.0570
 S5W  OAK  O  O2    0  -0.466  11.7825  27.5422   7.4158
 S5W  CAJ  C  CH3   0  -0.447  12.6701  28.3443   8.1667
 S5W  CBI  C  CR6   0   0.120  12.9579  24.6627  13.6101
 S5W  CBC  C  CR16  0  -0.383  13.8609  25.4917  12.9544
 S5W  CAY  C  CR16  0  -0.324  12.6149  24.9349  14.9295
 S5W  CAZ  C  CR16  0  -0.232  13.1753  26.0257  15.5819
 S5W  CBD  C  CR16  0  -0.348  14.0565  26.8677  14.9199
 S5W  CBB  C  CR6   0   0.388  14.3935  26.6011  13.5970
 S5W  OAR  O  O2    0  -0.494  15.2632  27.4266  12.9567
 S5W  CAP  C  CH2   0  -0.238  14.7544  28.1081  11.8147
 S5W  CAV  C  CH2   0  -0.202  15.8843  28.5975  10.9417
 S5W  OBP  O  O2    0  -0.489  16.4358  27.6406  10.0435
 S5W  CBY  C  CR6   0   0.178  16.6664  26.3673  10.4571
 S5W  CBV  C  CR6   0   0.338  15.9843  25.3249   9.8198
 S5W  OAX  O  O2    0  -0.465  15.0923  25.6989   8.8838
 S5W  CAQ  C  CH3   0  -0.447  14.4711  24.6981   8.1038
 S5W  CBU  C  CR16  0  -0.468  16.2480  23.9987  10.1569
 S5W  CBT  C  CR6   0   0.201  17.1926  23.7061  11.1332
 S5W  CBW  C  CR16  0  -0.497  17.8670  24.7371  11.7753
 S5W  CBX  C  CR6   0   0.376  17.6188  26.0635  11.4315
 S5W  OAN  O  O2    0  -0.466  18.2616  27.1144  11.9676
 S5W  CAL  C  CH3   0  -0.436  19.1407  26.8915  13.0505
 S5W  HAE  H  HCH2  0   0.227  17.8882  19.4468  10.4905
 S5W  HAD  H  HCH2  0   0.218  18.8857  20.1022  11.7686
 S5W  HAF  H  HCH2  0   0.227  19.9994  18.5753   9.9526
 S5W  HAG  H  HCH2  0   0.215  20.8615  20.0035  10.4726
 S5W  HAO  H  HCH2  0   0.214  19.0551  19.9053   8.0230
 S5W  HAN  H  HCH2  0   0.227  20.7962  19.7753   7.9515
 S5W  HAL  H  HCH2  0   0.220  21.1387  22.0391   8.4634
 S5W  HAM  H  HCH2  0   0.219  19.5870  22.1556   7.6686
 S5W  HAH  H  HCH2  0   0.212  20.2381  22.3813  10.6192
 S5W  HAI  H  HCH2  0   0.239  19.2324  23.3999   9.6216
 S5W  HBO  H  HCH1  0   0.229  17.5781  21.5051   9.4422
 S5W  HBP  H  HCH1  0   0.270  18.2604  22.2775  12.2837
 S5W  HBS  H  HCH2  0   0.278  17.2930  22.9418  13.8128
 S5W  HBR  H  HCH2  0   0.243  15.6911  23.1131  14.4675
 S5W  HBF  H  HCH2  0   0.226  17.7178  20.9306  15.1438
 S5W  HBG  H  HCH2  0   0.242  17.2187  22.2558  16.1852
 S5W  HBN  H  HCH2  0   0.226  14.9414  21.3648  16.3452
 S5W  HBM  H  HCH2  0   0.242  16.0530  20.0722  16.7388
 S5W  HB2  H  HCH2  0   0.249  14.2638  19.3140  15.1317
 S5W  HB1  H  HCH2  0   0.243  15.8792  19.1275  14.4869
 S5W  HA   H  HCH1  0   0.316  14.5412  20.0172  12.7483
 S5W  HBL  H  HCH1  0   0.264  11.5403  23.0702  13.4709
 S5W  HBK  H  HCH2  0   0.256  11.5835  22.8035  11.0272
 S5W  HBJ  H  HCH2  0   0.252  12.7968  24.0557  10.8671
 S5W  HBI  H  HCH2  0   0.249  11.1393  25.6759  11.9635
 S5W  HBH  H  HCH2  0   0.248   9.9347  24.4057  11.8707
 S5W  HA2  H  HCR6  0   0.286  12.0608  26.7045   9.9728
 S5W  HBA  H  HCR6  0   0.242   8.9930  23.7565   9.6569
 S5W  HA5  H  HCR6  0   0.275   8.6133  24.3775   7.3253
 S5W  HAU  H  HCH3  0   0.256   9.0353  26.2016   4.2508
 S5W  HAV  H  HCH3  0   0.225   9.1603  24.6484   5.0950
 S5W  HAW  H  HCH3  0   0.224   7.9889  25.8669   5.6425
 S5W  HAJ  H  HCH3  0   0.256  13.0580  29.0969   7.4841
 S5W  HAP  H  HCH3  0   0.224  12.1636  28.8481   8.9952
 S5W  HAQ  H  HCH3  0   0.231  13.5088  27.7703   8.5671
 S5W  HBC  H  HCR6  0   0.281  14.1537  25.2813  11.9326
 S5W  HA6  H  HCR6  0   0.254  11.9116  24.2955  15.4479
 S5W  HA7  H  HCR6  0   0.259  12.9097  26.2327  16.6105
 S5W  HBD  H  HCR6  0   0.263  14.4784  27.7299  15.4211
 S5W  HAY  H  HCH2  0   0.245  14.1782  28.9810  12.1431
 S5W  HAX  H  HCH2  0   0.246  14.0762  27.4737  11.2355
 S5W  HA4  H  HCH2  0   0.231  16.6615  29.0519  11.5615
 S5W  HA3  H  HCH2  0   0.248  15.4810  29.3813  10.2987
 S5W  HAZ  H  HCH3  0   0.261  13.8387  25.2169   7.3874
 S5W  HA0  H  HCH3  0   0.233  15.2022  24.0940   7.5599
 S5W  HA1  H  HCH3  0   0.229  13.8441  24.0357   8.7057
 S5W  HBU  H  HCR6  0   0.272  15.7280  23.1909   9.6606
 S5W  HBW  H  HCR6  0   0.275  18.6150  24.4957  12.5198
 S5W  HAT  H  HCH3  0   0.260  19.4899  27.8703  13.3702
 S5W  HAR  H  HCH3  0   0.228  18.6383  26.4050  13.8904
 S5W  HAS  H  HCH3  0   0.227  20.0052  26.2892  12.7594

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
 S5W  CAM  OAO  single    1.411  0.020  1.411
 S5W  OAO  CAT  single    1.349  0.020  1.349
 S5W  CAJ  OAK  single    1.412  0.020  1.412
 S5W  OAK  CAU  single    1.347  0.020  1.347
 S5W  CAT  CAU  aromatic  1.411  0.020  1.411
 S5W  CAT  CAW  aromatic  1.384  0.020  1.384
 S5W  CAU  CAS  aromatic  1.384  0.020  1.384
 S5W  CAI  CAH  single    1.536  0.020  1.536
 S5W  CAI  CAE  single    1.522  0.020  1.522
 S5W  CAQ  OAX  single    1.413  0.020  1.413
 S5W  CAH  CAF  single    1.534  0.020  1.534
 S5W  CAW  CBA  aromatic  1.396  0.020  1.396
 S5W  CAS  CBE  aromatic  1.399  0.020  1.399
 S5W  CAE  CAD  single    1.533  0.020  1.533
 S5W  OAX  CBV  single    1.346  0.020  1.346
 S5W  CBA  CBE  aromatic  1.382  0.020  1.382
 S5W  CAF  CBN  single    1.527  0.020  1.527
 S5W  CBE  CBG  single    1.503  0.020  1.503
 S5W  CBN  CAD  single    1.544  0.020  1.544
 S5W  CBN  CBO  single    1.540  0.020  1.540
 S5W  CBV  CBU  aromatic  1.394  0.020  1.394
 S5W  CBV  CBY  aromatic  1.399  0.020  1.399
 S5W  CBU  CBT  aromatic  1.390  0.020  1.390
 S5W  OAB  CAA  double    1.223  0.020  1.223
 S5W  OBP  CBY  single    1.359  0.020  1.359
 S5W  OBP  CAV  single    1.424  0.020  1.424
 S5W  CBY  CBX  aromatic  1.396  0.020  1.396
 S5W  CBH  CBG  single    1.529  0.020  1.529
 S5W  CBH  CBK  single    1.521  0.020  1.521
 S5W  CBT  CBO  single    1.515  0.020  1.515
 S5W  CBT  CBW  aromatic  1.389  0.020  1.389
 S5W  CBO  CAA  single    1.529  0.020  1.529
 S5W  CAA  N    single    1.356  0.020  1.356
 S5W  CBX  CBW  aromatic  1.393  0.020  1.393
 S5W  CBX  OAN  single    1.344  0.020  1.344
 S5W  O    C    double    1.204  0.020  1.204
 S5W  CAV  CAP  single    1.509  0.020  1.509
 S5W  OBL  C    single    1.324  0.020  1.324
 S5W  OBL  CBK  single    1.442  0.020  1.442
 S5W  C    CA   single    1.526  0.020  1.526
 S5W  N    CA   single    1.453  0.020  1.453
 S5W  N    CBR  single    1.456  0.020  1.456
 S5W  CA   CB   single    1.526  0.020  1.526
 S5W  CBK  CBI  single    1.509  0.020  1.509
 S5W  OAN  CAL  single    1.412  0.020  1.412
 S5W  CAP  OAR  single    1.424  0.020  1.424
 S5W  CBC  CBI  aromatic  1.390  0.020  1.390
 S5W  CBC  CBB  aromatic  1.388  0.020  1.388
 S5W  CBI  CAY  single    1.390  0.020  1.390
 S5W  CBR  CBF  single    1.520  0.020  1.520
 S5W  CB   CBM  single    1.523  0.020  1.523
 S5W  OAR  CBB  single    1.359  0.020  1.359
 S5W  CBB  CBD  single    1.391  0.020  1.391
 S5W  CAY  CAZ  aromatic  1.389  0.020  1.389
 S5W  CBM  CBF  single    1.523  0.020  1.523
 S5W  CBD  CAZ  aromatic  1.387  0.020  1.387
 S5W  CAD  HAE  single    0.970  0.020  1.090
 S5W  CAD  HAD  single    0.970  0.020  1.090
 S5W  CAE  HAF  single    0.970  0.020  1.090
 S5W  CAE  HAG  single    0.970  0.020  1.090
 S5W  CAI  HAO  single    0.970  0.020  1.090
 S5W  CAI  HAN  single    0.970  0.020  1.090
 S5W  CAH  HAL  single    0.970  0.020  1.090
 S5W  CAH  HAM  single    0.970  0.020  1.090
 S5W  CAF  HAH  single    0.970  0.020  1.090
 S5W  CAF  HAI  single    0.970  0.020  1.090
 S5W  CBN  HBO  single    0.970  0.020  1.090
 S5W  CBO  HBP  single    0.970  0.020  1.090
 S5W  CBR  HBS  single    0.970  0.020  1.090
 S5W  CBR  HBR  single    0.970  0.020  1.090
 S5W  CBF  HBF  single    0.970  0.020  1.090
 S5W  CBF  HBG  single    0.970  0.020  1.090
 S5W  CBM  HBN  single    0.970  0.020  1.090
 S5W  CBM  HBM  single    0.970  0.020  1.090
 S5W  CB   HB2  single    0.970  0.020  1.090
 S5W  CB   HB1  single    0.970  0.020  1.090
 S5W  CA   HA   single    0.970  0.020  1.090
 S5W  CBK  HBL  single    0.970  0.020  1.090
 S5W  CBH  HBK  single    0.970  0.020  1.090
 S5W  CBH  HBJ  single    0.970  0.020  1.090
 S5W  CBG  HBI  single    0.970  0.020  1.090
 S5W  CBG  HBH  single    0.970  0.020  1.090
 S5W  CAS  HA2  single    0.930  0.020  1.080
 S5W  CBA  HBA  single    0.930  0.020  1.080
 S5W  CAW  HA5  single    0.930  0.020  1.080
 S5W  CAM  HAU  single    0.970  0.020  1.090
 S5W  CAM  HAV  single    0.970  0.020  1.090
 S5W  CAM  HAW  single    0.970  0.020  1.090
 S5W  CAJ  HAJ  single    0.970  0.020  1.090
 S5W  CAJ  HAP  single    0.970  0.020  1.090
 S5W  CAJ  HAQ  single    0.970  0.020  1.090
 S5W  CBC  HBC  single    0.930  0.020  1.080
 S5W  CAY  HA6  single    0.930  0.020  1.080
 S5W  CAZ  HA7  single    0.930  0.020  1.080
 S5W  CBD  HBD  single    0.930  0.020  1.080
 S5W  CAP  HAY  single    0.970  0.020  1.090
 S5W  CAP  HAX  single    0.970  0.020  1.090
 S5W  CAV  HA4  single    0.970  0.020  1.090
 S5W  CAV  HA3  single    0.970  0.020  1.090
 S5W  CAQ  HAZ  single    0.970  0.020  1.090
 S5W  CAQ  HA0  single    0.970  0.020  1.090
 S5W  CAQ  HA1  single    0.970  0.020  1.090
 S5W  CBU  HBU  single    0.930  0.020  1.080
 S5W  CBW  HBW  single    0.930  0.020  1.080
 S5W  CAL  HAT  single    0.970  0.020  1.090
 S5W  CAL  HAR  single    0.970  0.020  1.090
 S5W  CAL  HAS  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
 S5W  HAD  CAD  HAE  106.24  3.000
 S5W  HAD  CAD  CBN  109.73  3.000
 S5W  HAE  CAD  CBN  109.39  3.000
 S5W  HAD  CAD  CAE  109.18  3.000
 S5W  HAE  CAD  CAE  109.14  3.000
 S5W  CBN  CAD  CAE  112.94  3.000
 S5W  HAG  CAE  HAF  106.13  3.000
 S5W  HAG  CAE  CAI  109.15  3.000
 S5W  HAF  CAE  CAI  111.01  3.000
 S5W  HAG  CAE  CAD  110.38  3.000
 S5W  HAF  CAE  CAD  109.72  3.000
 S5W  CAI  CAE  CAD  110.37  3.000
 S5W  HAN  CAI  HAO  106.13  3.000
 S5W  HAN  CAI  CAH  110.31  3.000
 S5W  HAO  CAI  CAH  110.19  3.000
 S5W  HAN  CAI  CAE  111.03  3.000
 S5W  HAO  CAI  CAE  108.85  3.000
 S5W  CAH  CAI  CAE  110.25  3.000
 S5W  HAM  CAH  HAL  106.19  3.000
 S5W  HAM  CAH  CAF  109.42  3.000
 S5W  HAL  CAH  CAF  109.01  3.000
 S5W  HAM  CAH  CAI  109.58  3.000
 S5W  HAL  CAH  CAI  110.00  3.000
 S5W  CAF  CAH  CAI  112.44  3.000
 S5W  HAI  CAF  HAH  105.86  3.000
 S5W  HAI  CAF  CBN  110.93  3.000
 S5W  HAH  CAF  CBN  109.18  3.000
 S5W  HAI  CAF  CAH  109.25  3.000
 S5W  HAH  CAF  CAH  110.55  3.000
 S5W  CBN  CAF  CAH  110.96  3.000
 S5W  HBO  CBN  CBO  108.22  3.000
 S5W  HBO  CBN  CAF  107.49  3.000
 S5W  CBO  CBN  CAF  111.82  3.000
 S5W  HBO  CBN  CAD  108.97  3.000
 S5W  CBO  CBN  CAD  110.70  3.000
 S5W  CAF  CBN  CAD  109.54  3.000
 S5W  HBP  CBO  CBT  107.87  3.000
 S5W  HBP  CBO  CAA  109.77  3.000
 S5W  CBT  CBO  CAA  109.95  3.000
 S5W  HBP  CBO  CBN  106.04  3.000
 S5W  CAA  CBO  CBN  110.52  3.000
 S5W  CBT  CBO  CBN  112.56  3.000
 S5W  N    CAA  OAB  121.42  3.000
 S5W  N    CAA  CBO  118.36  3.000
 S5W  OAB  CAA  CBO  120.23  3.000
 S5W  CA   N    CBR  114.34  3.000
 S5W  CBR  N    CAA  126.07  3.000
 S5W  CA   N    CAA  119.29  3.000
 S5W  HBR  CBR  HBS  105.75  3.000
 S5W  HBR  CBR  CBF  110.24  3.000
 S5W  HBS  CBR  CBF  110.17  3.000
 S5W  HBR  CBR  N    109.01  3.000
 S5W  HBS  CBR  N    110.37  3.000
 S5W  CBF  CBR  N    111.17  3.000
 S5W  HBG  CBF  HBF  107.07  3.000
 S5W  HBG  CBF  CBM  110.79  3.000
 S5W  HBF  CBF  CBM  110.13  3.000
 S5W  HBG  CBF  CBR  108.86  3.000
 S5W  HBF  CBF  CBR  108.93  3.000
 S5W  CBM  CBF  CBR  110.96  3.000
 S5W  HBM  CBM  HBN  106.42  3.000
 S5W  HBM  CBM  CB   109.81  3.000
 S5W  HBN  CBM  CB   110.19  3.000
 S5W  HBM  CBM  CBF  110.36  3.000
 S5W  HBN  CBM  CBF  109.63  3.000
 S5W  CB   CBM  CBF  110.36  3.000
 S5W  HB1  CB   HB2  106.50  3.000
 S5W  HB1  CB   CA   107.25  3.000
 S5W  HB2  CB   CA   109.58  3.000
 S5W  HB1  CB   CBM  109.48  3.000
 S5W  HB2  CB   CBM  111.23  3.000
 S5W  CA   CB   CBM  112.55  3.000
 S5W  HA   CA   C    105.91  3.000
 S5W  HA   CA   CB   108.58  3.000
 S5W  C    CA   CB   112.59  3.000
 S5W  HA   CA   N    107.70  3.000
 S5W  CB   CA   N    110.59  3.000
 S5W  C    CA   N    111.22  3.000
 S5W  OBL  C    O    124.65  3.000
 S5W  OBL  C    CA   110.87  3.000
 S5W  O    C    CA   124.45  3.000
 S5W  CBK  OBL  C    119.85  3.000
 S5W  HBL  CBK  CBI  109.38  3.000
 S5W  HBL  CBK  CBH  109.35  3.000
 S5W  CBI  CBK  CBH  114.16  3.000
 S5W  HBL  CBK  OBL  109.80  3.000
 S5W  CBI  CBK  OBL  107.51  3.000
 S5W  CBH  CBK  OBL  106.54  3.000
 S5W  HBJ  CBH  HBK  106.44  3.000
 S5W  HBJ  CBH  CBG  109.52  3.000
 S5W  HBK  CBH  CBG  109.38  3.000
 S5W  HBJ  CBH  CBK  110.14  3.000
 S5W  HBK  CBH  CBK  108.84  3.000
 S5W  CBG  CBH  CBK  112.34  3.000
 S5W  HBH  CBG  HBI  106.66  3.000
 S5W  HBH  CBG  CBE  110.26  3.000
 S5W  HBI  CBG  CBE  109.27  3.000
 S5W  HBH  CBG  CBH  109.45  3.000
 S5W  HBI  CBG  CBH  109.67  3.000
 S5W  CBE  CBG  CBH  111.42  3.000
 S5W  CBA  CBE  CAS  118.59  3.000
 S5W  CBA  CBE  CBG  121.83  3.000
 S5W  CAS  CBE  CBG  119.55  3.000
 S5W  HA2  CAS  CAU  120.29  3.000
 S5W  HA2  CAS  CBE  118.34  3.000
 S5W  CAU  CAS  CBE  121.38  3.000
 S5W  HBA  CBA  CAW  119.08  3.000
 S5W  HBA  CBA  CBE  120.14  3.000
 S5W  CAW  CBA  CBE  120.79  3.000
 S5W  HA5  CAW  CAT  120.58  3.000
 S5W  HA5  CAW  CBA  118.77  3.000
 S5W  CAT  CAW  CBA  120.66  3.000
 S5W  CAU  CAT  OAO  115.73  3.000
 S5W  CAU  CAT  CAW  119.06  3.000
 S5W  OAO  CAT  CAW  125.21  3.000
 S5W  CAM  OAO  CAT  117.98  3.000
 S5W  HAW  CAM  HAV  108.62  3.000
 S5W  HAW  CAM  HAU  108.75  3.000
 S5W  HAV  CAM  HAU  108.68  3.000
 S5W  HAW  CAM  OAO  112.00  3.000
 S5W  HAV  CAM  OAO  112.12  3.000
 S5W  HAU  CAM  OAO  106.56  3.000
 S5W  OAK  CAU  CAT  115.66  3.000
 S5W  CAT  CAU  CAS  119.53  3.000
 S5W  OAK  CAU  CAS  124.80  3.000
 S5W  CAJ  OAK  CAU  118.22  3.000
 S5W  HAQ  CAJ  HAP  108.65  3.000
 S5W  HAQ  CAJ  HAJ  108.65  3.000
 S5W  HAP  CAJ  HAJ  108.77  3.000
 S5W  HAQ  CAJ  OAK  112.27  3.000
 S5W  HAP  CAJ  OAK  111.91  3.000
 S5W  HAJ  CAJ  OAK  106.47  3.000
 S5W  CAY  CBI  CBC  119.41  3.000
 S5W  CAY  CBI  CBK  120.63  3.000
 S5W  CBC  CBI  CBK  119.94  3.000
 S5W  HBC  CBC  CBB  119.21  3.000
 S5W  HBC  CBC  CBI  120.30  3.000
 S5W  CBB  CBC  CBI  120.49  3.000
 S5W  HA6  CAY  CAZ  120.06  3.000
 S5W  HA6  CAY  CBI  119.94  3.000
 S5W  CAZ  CAY  CBI  120.00  3.000
 S5W  HA7  CAZ  CBD  119.57  3.000
 S5W  HA7  CAZ  CAY  119.84  3.000
 S5W  CBD  CAZ  CAY  120.59  3.000
 S5W  HBD  CBD  CBB  119.90  3.000
 S5W  HBD  CBD  CAZ  120.66  3.000
 S5W  CBB  CBD  CAZ  119.44  3.000
 S5W  OAR  CBB  CBD  119.12  3.000
 S5W  CBD  CBB  CBC  120.03  3.000
 S5W  OAR  CBB  CBC  120.84  3.000
 S5W  CAP  OAR  CBB  116.09  3.000
 S5W  HAX  CAP  HAY  107.12  3.000
 S5W  HAX  CAP  CAV  110.23  3.000
 S5W  HAY  CAP  CAV  107.97  3.000
 S5W  HAX  CAP  OAR  111.62  3.000
 S5W  HAY  CAP  OAR  109.19  3.000
 S5W  CAV  CAP  OAR  110.58  3.000
 S5W  HA3  CAV  HA4  107.35  3.000
 S5W  HA3  CAV  OBP  104.73  3.000
 S5W  HA4  CAV  OBP  111.21  3.000
 S5W  HA3  CAV  CAP  107.28  3.000
 S5W  HA4  CAV  CAP  109.83  3.000
 S5W  OBP  CAV  CAP  115.92  3.000
 S5W  CBY  OBP  CAV  120.24  3.000
 S5W  CBX  CBY  CBV  119.23  3.000
 S5W  CBX  CBY  OBP  122.16  3.000
 S5W  CBV  CBY  OBP  118.48  3.000
 S5W  CBU  CBV  OAX  123.92  3.000
 S5W  CBU  CBV  CBY  120.43  3.000
 S5W  OAX  CBV  CBY  115.65  3.000
 S5W  CAQ  OAX  CBV  118.59  3.000
 S5W  HA1  CAQ  HA0  108.83  3.000
 S5W  HA1  CAQ  HAZ  108.57  3.000
 S5W  HA0  CAQ  HAZ  108.95  3.000
 S5W  HA1  CAQ  OAX  112.19  3.000
 S5W  HA0  CAQ  OAX  111.84  3.000
 S5W  HAZ  CAQ  OAX  106.35  3.000
 S5W  HBU  CBU  CBT  119.48  3.000
 S5W  HBU  CBU  CBV  120.59  3.000
 S5W  CBT  CBU  CBV  119.93  3.000
 S5W  CBW  CBT  CBU  119.90  3.000
 S5W  CBW  CBT  CBO  119.44  3.000
 S5W  CBU  CBT  CBO  120.57  3.000
 S5W  HBW  CBW  CBX  120.35  3.000
 S5W  HBW  CBW  CBT  119.19  3.000
 S5W  CBX  CBW  CBT  120.42  3.000
 S5W  OAN  CBX  CBW  124.15  3.000
 S5W  OAN  CBX  CBY  115.77  3.000
 S5W  CBW  CBX  CBY  120.08  3.000
 S5W  CAL  OAN  CBX  118.70  3.000
 S5W  HAS  CAL  HAR  108.84  3.000
 S5W  HAS  CAL  HAT  108.68  3.000
 S5W  HAR  CAL  HAT  108.81  3.000
 S5W  HAS  CAL  OAN  112.02  3.000
 S5W  HAR  CAL  OAN  111.92  3.000
 S5W  HAT  CAL  OAN  106.45  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
 S5W  CONST_01  CAT  CAU  CAS  CBE     0.00   0.0  0
 S5W  CONST_02  CAT  CAW  CBA  CBE     0.00   0.0  0
 S5W  CONST_03  CAW  CAT  CAU  CAS     0.00   0.0  0
 S5W  CONST_04  CAW  CBA  CBE  CAS     0.00   0.0  0
 S5W  CONST_05  CAU  CAT  CAW  CBA     0.00   0.0  0
 S5W  CONST_06  CAU  CAS  CBE  CBA     0.00   0.0  0
 S5W  CONST_07  CBD  CBB  CBC  CBI     0.00   0.0  0
 S5W  CONST_08  CBD  CAZ  CAY  CBI     0.00   0.0  0
 S5W  CONST_09  CAZ  CAY  CBI  CBC     0.00   0.0  0
 S5W  CONST_10  CAZ  CBD  CBB  CBC     0.00   0.0  0
 S5W  CONST_11  CBB  CBC  CBI  CAY     0.00   0.0  0
 S5W  CONST_12  CBB  CBD  CAZ  CAY     0.00   0.0  0
 S5W  CONST_13  CBT  CBU  CBV  CBY     0.00   0.0  0
 S5W  CONST_14  CBT  CBW  CBX  CBY     0.00   0.0  0
 S5W  CONST_15  CBW  CBT  CBU  CBV     0.00   0.0  0
 S5W  CONST_16  CBW  CBX  CBY  CBV     0.00   0.0  0
 S5W  CONST_17  CBX  CBY  CBV  CBU     0.00   0.0  0
 S5W  CONST_18  CBX  CBW  CBT  CBU     0.00   0.0  0
 S5W  CONST_19  CA   N    CAA  CBO   180.00   0.0  0
 S5W  CONST_20  CBR  N    CAA  CBO     0.00   0.0  0
 S5W  CONST_21  CAU  CAS  CBE  CBG   180.00   0.0  0
 S5W  CONST_22  CAW  CBA  CBE  CBG   180.00   0.0  0
 S5W  CONST_23  OAK  CAU  CAS  CBE   180.00   0.0  0
 S5W  CONST_24  OAO  CAT  CAU  CAS   180.00   0.0  0
 S5W  CONST_25  OAO  CAT  CAW  CBA   180.00   0.0  0
 S5W  CONST_26  OAK  CAU  CAT  CAW   180.00   0.0  0
 S5W  CONST_27  OAX  CBV  CBY  OBP     0.00   0.0  0
 S5W  CONST_28  OAN  CBX  CBY  OBP     0.00   0.0  0
 S5W  CONST_29  OAN  CBX  CBY  CBV   180.00   0.0  0
 S5W  CONST_30  CBT  CBU  CBV  OAX   180.00   0.0  0
 S5W  CONST_31  CBX  CBY  CBV  OAX   180.00   0.0  0
 S5W  CONST_32  OAN  CBX  CBW  CBT   180.00   0.0  0
 S5W  CONST_33  CA   N    CAA  OAB     0.00   0.0  0
 S5W  CONST_34  CBR  N    CAA  OAB   180.00   0.0  0
 S5W  CONST_35  HBU  CBU  CBT  CBO     0.00   0.0  0
 S5W  CONST_36  HBW  CBW  CBT  CBO     0.00   0.0  0
 S5W  CONST_37  HBC  CBC  CBI  CBK     0.00   0.0  0
 S5W  CONST_38  HA6  CAY  CBI  CBK     0.00   0.0  0
 S5W  CONST_39  HA5  CAW  CBA  CBE   180.00   0.0  0
 S5W  CONST_40  HBA  CBA  CBE  CAS   180.00   0.0  0
 S5W  CONST_41  HA2  CAS  CBE  CBA   180.00   0.0  0
 S5W  CONST_42  HA7  CAZ  CAY  CBI   180.00   0.0  0
 S5W  CONST_43  HBD  CBD  CBB  CBC   180.00   0.0  0
 S5W  Var_01    CAH  CAI  CAE  CAD    64.80  30.0  1
 S5W  Var_02    CAF  CAH  CAI  CAE   -27.89  30.0  1
 S5W  Var_03    CBN  CAF  CAH  CAI   -34.91  30.0  1
 S5W  Var_04    CBN  CAD  CAE  CAI   -35.07  30.0  1
 S5W  Var_05    CBF  CBR  N    CAA  -129.11  30.0  3
 S5W  Var_06    CBM  CBF  CBR  N     -55.04  30.0  1
 S5W  Var_07    CB   CBM  CBF  CBR    52.88  30.0  1
 S5W  Var_08    CA   CB   CBM  CBF   -52.14  30.0  1
 S5W  Var_09    CAV  CAP  OAR  CBB  -160.73  30.0  1
 S5W  Var_10    OBP  CAV  CAP  OAR    82.65  30.0  1
 S5W  Var_11    CBV  CBY  OBP  CAV   118.22  30.0  1
 S5W  Var_12    CBE  CBG  CBH  CBK   171.99  30.0  3
 S5W  Var_13    CAS  CBE  CBG  CBH   -86.73  30.0  2
 S5W  Var_14    CAU  CAT  OAO  CAM  -178.07  30.0  2
 S5W  Var_15    CBU  CBV  OAX  CAQ    -6.15  30.0  2
 S5W  Var_16    HAU  CAM  OAO  CAT   179.34  30.0  3
 S5W  Var_17    HAJ  CAJ  OAK  CAU  -176.37  30.0  3
 S5W  Var_18    HAZ  CAQ  OAX  CBV  -177.09  30.0  3
 S5W  Var_19    HAT  CAL  OAN  CBX  -175.97  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
 S5W  chir_01  CBN  CAF  CAD  CBO  negativ
 S5W  chir_02  CBO  CBN  CBT  CAA  negativ
 S5W  chir_03  CA   N    C    CB   positiv
 S5W  chir_04  CBK  OBL  CBH  CBI  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
 S5W  plan-1  CBK  0.020
 S5W  plan-1  CBI  0.020
 S5W  plan-1  CBC  0.020
 S5W  plan-1  CAY  0.020
 S5W  plan-1  CAZ  0.020
 S5W  plan-1  CBD  0.020
 S5W  plan-1  CBB  0.020
 S5W  plan-1  OAR  0.020
 S5W  plan-1  HBC  0.020
 S5W  plan-1  HA6  0.020
 S5W  plan-1  HA7  0.020
 S5W  plan-1  HBD  0.020
 S5W  plan-2  CBO  0.020
 S5W  plan-2  OBP  0.020
 S5W  plan-2  CBY  0.020
 S5W  plan-2  CBV  0.020
 S5W  plan-2  OAX  0.020
 S5W  plan-2  CBU  0.020
 S5W  plan-2  CBT  0.020
 S5W  plan-2  CBW  0.020
 S5W  plan-2  CBX  0.020
 S5W  plan-2  OAN  0.020
 S5W  plan-2  HBU  0.020
 S5W  plan-2  HBW  0.020
 S5W  plan-3  CBO  0.020
 S5W  plan-3  CAA  0.020
 S5W  plan-3  OAB  0.020
 S5W  plan-3  N    0.020
 S5W  plan-3  CBR  0.020
 S5W  plan-3  CA   0.020
 S5W  plan-4  CBG  0.020
 S5W  plan-4  CBE  0.020
 S5W  plan-4  CAS  0.020
 S5W  plan-4  CBA  0.020
 S5W  plan-4  CAW  0.020
 S5W  plan-4  CAT  0.020
 S5W  plan-4  OAO  0.020
 S5W  plan-4  CAU  0.020
 S5W  plan-4  OAK  0.020
 S5W  plan-4  HA2  0.020
 S5W  plan-4  HBA  0.020
 S5W  plan-4  HA5  0.020
 S5W  plan-5  CA   0.020
 S5W  plan-5  C    0.020
 S5W  plan-5  O    0.020
 S5W  plan-5  OBL  0.020

