# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 26 05:48:31 2022
#   Inital geometry file: a 241 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc5O[C@@]6(Oc7cc(O)cc(O)c7[C@@H]([C@H]6O)c45)c8ccc(O)c(O)c8)c9ccc(O)c(O)c9)c2O[C@@H]1c%10ccc(O)c(O)c%10
#
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
 UFK  UFK  'None                     '  ligand  99  63  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_UFK
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
 UFK  CBX  C  CR16  0  -0.398   -6.4568  -14.0656   -9.5783
 UFK  CBY  C  CR6   0   0.319   -5.8160  -12.9515   -9.0595
 UFK  OCD  O  OH1   0  -0.633   -5.0128  -12.2289   -9.8689
 UFK  CBZ  C  CR6   0   0.249   -6.0119  -12.5983   -7.7191
 UFK  OCC  O  OH1   0  -0.640   -5.3586  -11.4956   -7.2906
 UFK  CCA  C  CR16  0  -0.358   -6.8405  -13.3744   -6.9250
 UFK  CCB  C  CR16  0  -0.305   -7.4852  -14.4841   -7.4528
 UFK  CBW  C  CR6   0   0.016   -7.3022  -14.8333   -8.7845
 UFK  CBU  C  CR6   0   0.496   -7.9921  -16.0694   -9.3161
 UFK  CBT  C  CR16  0   0.004   -7.3262  -17.3549   -8.8308
 UFK  OCK  O  OH1   0  -0.651   -6.0142  -17.3332   -9.3028
 UFK  OBP  O  O2    0  -0.504   -9.3286  -16.0049   -8.8734
 UFK  OBV  O  O     0  -0.511   -7.9735  -16.0073  -10.7150
 UFK  CBQ  C  CR66  0   0.400   -8.0803  -17.1377  -11.4611
 UFK  CCE  C  CR16  0  -0.485   -8.0541  -16.9463  -12.8341
 UFK  CCF  C  CR6   0   0.376   -8.1447  -18.0584  -13.6632
 UFK  OCI  O  OH1   0  -0.632   -8.1122  -17.8413  -14.9917
 UFK  CCG  C  CR16  0  -0.498   -8.2723  -19.3329  -13.1231
 UFK  CCH  C  CR6   0   0.323   -8.2962  -19.4941  -11.7411
 UFK  OCJ  O  OH1   0  -0.644   -8.4019  -20.7565  -11.2866
 UFK  CBR  C  CR66  0  -0.016   -8.1904  -18.3988  -10.8809
 UFK  CBS  C  CR16  0  -0.534   -8.1550  -18.5150   -9.3791
 UFK  CBB  C  CR6   0  -0.037   -9.5217  -18.3978   -8.7585
 UFK  CBA  C  CR6   0   0.371  -10.0155  -17.1240   -8.5212
 UFK  CAZ  C  CR16  0  -0.489  -11.2292  -16.9133   -7.8862
 UFK  CAY  C  CR6   0   0.322  -11.9780  -18.0136   -7.4979
 UFK  OBC  O  OH1   0  -0.631  -13.1456  -17.7610   -6.8704
 UFK  CAT  C  CR66  0  -0.049  -11.5422  -19.3174   -7.7488
 UFK  CAU  C  CR66  0   0.379  -10.3088  -19.4814   -8.3682
 UFK  OAV  O  O     0  -0.532   -9.7978  -20.7104   -8.6273
 UFK  CAW  C  CR16  0  -0.066  -10.3783  -21.8298   -7.9544
 UFK  CBG  C  CR6   0   0.116   -9.7470  -23.0845   -8.4857
 UFK  CBH  C  CR16  0  -0.456   -9.1779  -23.9727   -7.5739
 UFK  CBI  C  CR6   0   0.284   -8.6080  -25.1648   -7.9905
 UFK  OBM  O  OH1   0  -0.644   -8.0517  -26.0712   -7.1544
 UFK  CBJ  C  CR6   0   0.283   -8.5806  -25.4824   -9.3539
 UFK  OBN  O  OH1   0  -0.628   -8.0307  -26.6267   -9.8081
 UFK  CBK  C  CR16  0  -0.328   -9.1336  -24.5920  -10.2619
 UFK  CBL  C  CR16  0  -0.315   -9.7204  -23.4081   -9.8369
 UFK  CAX  C  CR16  0   0.053  -11.8919  -21.7707   -8.0727
 UFK  OBD  O  OH1   0  -0.658  -12.2218  -21.7632   -9.4356
 UFK  CAS  C  CR16  0  -0.419  -12.3981  -20.4974   -7.3687
 UFK  CAP  C  CR6   0  -0.176  -12.6084  -20.6890   -5.8761
 UFK  CAK  C  CR6   0   0.416  -11.6700  -20.3738   -4.8804
 UFK  OAL  O  O2    0  -0.495  -10.4746  -19.9253   -5.3104
 UFK  CAO  C  CR6   0   0.379  -13.8311  -21.2209   -5.4419
 UFK  OBO  O  OH1   0  -0.628  -14.7202  -21.5708   -6.3923
 UFK  CAN  C  CR16  0  -0.505  -14.1302  -21.3709   -4.0963
 UFK  CAM  C  CR6   0   0.326  -13.1880  -21.0101   -3.1439
 UFK  OAR  O  OH1   0  -0.624  -13.5508  -21.1702   -1.8576
 UFK  CAJ  C  CR6   0  -0.147  -11.9332  -20.5253   -3.5159
 UFK  CAI  C  CH2   0  -0.543  -10.8829  -20.1867   -2.4926
 UFK  CAH  C  CH1   0   0.014   -9.4967  -20.1913   -3.1192
 UFK  OAQ  O  OH1   0  -0.654   -9.0752  -21.4814   -3.4752
 UFK  CAG  C  CH1   0  -0.037   -9.5602  -19.3515   -4.3880
 UFK  CAE  C  CR6   0   0.087   -8.2265  -19.2061   -5.0647
 UFK  CAF  C  CR16  0  -0.406   -7.7106  -20.2049   -5.8858
 UFK  CAA  C  CR6   0   0.278   -6.4527  -20.0815   -6.4474
 UFK  OBE  O  OH1   0  -0.646   -5.9068  -21.0021   -7.2761
 UFK  CAB  C  CR6   0   0.265   -5.6678  -18.9541   -6.1735
 UFK  OBF  O  OH1   0  -0.635   -4.4401  -18.7985   -6.7196
 UFK  CAC  C  CR16  0  -0.323   -6.1793  -17.9604   -5.3557
 UFK  CAD  C  CR16  0  -0.326   -7.4543  -18.0806   -4.8146
 UFK  H1   H  HCR6  0   0.261   -6.2861  -14.3153  -10.6169
 UFK  H2   H  HOH1  0   0.470   -4.6389  -11.4791   -9.3914
 UFK  H3   H  HOH1  0   0.481   -5.5520  -11.3160   -6.3635
 UFK  H4   H  HCR6  0   0.274   -6.9914  -13.1076   -5.8851
 UFK  H5   H  HCR6  0   0.254   -8.1283  -15.0678   -6.8072
 UFK  H6   H  HCR6  0   0.271   -7.3719  -17.3745   -7.7347
 UFK  H7   H  HOH1  0   0.455   -5.5328  -18.0691   -8.9109
 UFK  H8   H  HCR6  0   0.265   -7.9583  -15.9508  -13.2483
 UFK  H9   H  HOH1  0   0.473   -8.1768  -18.6746  -15.4719
 UFK  H10  H  HCR6  0   0.269   -8.3580  -20.2037  -13.7635
 UFK  H11  H  HOH1  0   0.488   -8.6608  -20.7862  -10.3553
 UFK  H12  H  HCR6  0   0.294   -7.6736  -19.4459   -9.0656
 UFK  H13  H  HCR6  0   0.264  -11.5784  -15.9092   -7.6818
 UFK  H14  H  HOH1  0   0.483  -13.4757  -18.5482   -6.4201
 UFK  H15  H  HCR6  0   0.277  -10.1420  -21.7603   -6.8887
 UFK  H16  H  HCR6  0   0.270   -9.1800  -23.7315   -6.5149
 UFK  H17  H  HOH1  0   0.481   -8.1156  -25.7815   -6.2373
 UFK  H18  H  HOH1  0   0.471   -7.6863  -27.1521   -9.0763
 UFK  H19  H  HCR6  0   0.262   -9.1101  -24.8380  -11.3164
 UFK  H20  H  HCR6  0   0.248  -10.1546  -22.7499  -10.5743
 UFK  H21  H  HCR6  0   0.249  -12.3008  -22.6481   -7.5565
 UFK  H22  H  HOH1  0   0.457  -13.1784  -21.8272   -9.5207
 UFK  H23  H  HCR6  0   0.281  -13.3925  -20.3139   -7.7921
 UFK  H24  H  HOH1  0   0.479  -15.5418  -21.8787   -5.9924
 UFK  H25  H  HCR6  0   0.270  -15.0907  -21.7643   -3.7825
 UFK  H26  H  HOH1  0   0.480  -12.8665  -20.8657   -1.2520
 UFK  H27  H  HCH2  0   0.268  -11.0661  -19.2024   -2.0498
 UFK  H28  H  HCH2  0   0.259  -10.8850  -20.8976   -1.6584
 UFK  H29  H  HCH1  0   0.244   -8.7929  -19.7057   -2.4311
 UFK  H30  H  HOH1  0   0.455   -9.0465  -22.0240   -2.6805
 UFK  H31  H  HCH1  0   0.264   -9.9165  -18.3543   -4.0991
 UFK  H32  H  HCR6  0   0.275   -8.2843  -21.0985   -6.0922
 UFK  H33  H  HOH1  0   0.479   -6.5015  -21.7515   -7.3960
 UFK  H34  H  HOH1  0   0.472   -4.1591  -19.6112   -7.1573
 UFK  H35  H  HCR6  0   0.264   -5.5818  -17.0792   -5.1572
 UFK  H36  H  HCR6  0   0.249   -7.8387  -17.2855   -4.1874

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
 UFK  OCI  CCF  single    1.346  0.020  1.346
 UFK  CCF  CCE  aromatic  1.390  0.020  1.390
 UFK  CCF  CCG  aromatic  1.390  0.020  1.390
 UFK  CCE  CBQ  aromatic  1.387  0.020  1.387
 UFK  CCG  CCH  aromatic  1.392  0.020  1.392
 UFK  CBQ  OBV  single    1.359  0.020  1.359
 UFK  CBQ  CBR  aromatic  1.393  0.020  1.393
 UFK  CCH  CBR  aromatic  1.397  0.020  1.397
 UFK  CCH  OCJ  single    1.346  0.020  1.346
 UFK  CBK  CBL  aromatic  1.388  0.020  1.388
 UFK  CBK  CBJ  aromatic  1.387  0.020  1.387
 UFK  OBV  CBU  single    1.400  0.020  1.400
 UFK  OBN  CBJ  single    1.348  0.020  1.348
 UFK  CBR  CBS  single    1.507  0.020  1.507
 UFK  CBL  CBG  aromatic  1.390  0.020  1.390
 UFK  CBJ  CBI  aromatic  1.400  0.020  1.400
 UFK  OCD  CBY  single    1.350  0.020  1.350
 UFK  CBX  CBY  aromatic  1.386  0.020  1.386
 UFK  CBX  CBW  aromatic  1.391  0.020  1.391
 UFK  CBU  OBP  single    1.409  0.020  1.409
 UFK  CBU  CBW  single    1.512  0.020  1.512
 UFK  CBU  CBT  single    1.527  0.020  1.527
 UFK  CBS  CBB  single    1.506  0.020  1.506
 UFK  CBS  CBT  single    1.528  0.020  1.528
 UFK  OBP  CBA  single    1.360  0.020  1.360
 UFK  OBD  CAX  single    1.402  0.020  1.402
 UFK  CBY  CBZ  aromatic  1.400  0.020  1.400
 UFK  CBW  CCB  aromatic  1.389  0.020  1.389
 UFK  OCK  CBT  single    1.395  0.020  1.395
 UFK  CBB  CBA  aromatic  1.387  0.020  1.387
 UFK  CBB  CAU  aromatic  1.395  0.020  1.395
 UFK  CBA  CAZ  aromatic  1.386  0.020  1.386
 UFK  CBG  CBH  aromatic  1.394  0.020  1.394
 UFK  CBG  CAW  single    1.502  0.020  1.502
 UFK  CBI  CBH  aromatic  1.385  0.020  1.385
 UFK  CBI  OBM  single    1.353  0.020  1.353
 UFK  OAV  CAU  single    1.356  0.020  1.356
 UFK  OAV  CAW  single    1.429  0.020  1.429
 UFK  CAU  CAT  aromatic  1.390  0.020  1.390
 UFK  CAZ  CAY  aromatic  1.386  0.020  1.386
 UFK  CBZ  OCC  single    1.351  0.020  1.351
 UFK  CBZ  CCA  aromatic  1.385  0.020  1.385
 UFK  CAW  CAX  single    1.519  0.020  1.519
 UFK  CAY  CAT  aromatic  1.397  0.020  1.397
 UFK  CAY  OBC  single    1.349  0.020  1.349
 UFK  CAX  CAS  single    1.540  0.020  1.540
 UFK  CAT  CAS  single    1.506  0.020  1.506
 UFK  CCB  CCA  aromatic  1.388  0.020  1.388
 UFK  CAS  CAP  single    1.519  0.020  1.519
 UFK  OBF  CAB  single    1.353  0.020  1.353
 UFK  CAB  CAC  aromatic  1.385  0.020  1.385
 UFK  CAB  CAA  aromatic  1.401  0.020  1.401
 UFK  OBE  CAA  single    1.354  0.020  1.354
 UFK  CAC  CAD  aromatic  1.390  0.020  1.390
 UFK  OBO  CAO  single    1.348  0.020  1.348
 UFK  CAA  CAF  aromatic  1.383  0.020  1.383
 UFK  CAP  CAO  aromatic  1.402  0.020  1.402
 UFK  CAP  CAK  aromatic  1.404  0.020  1.404
 UFK  CAD  CAE  aromatic  1.388  0.020  1.388
 UFK  CAF  CAE  aromatic  1.392  0.020  1.392
 UFK  OAL  CAK  single    1.347  0.020  1.347
 UFK  OAL  CAG  single    1.420  0.020  1.420
 UFK  CAE  CAG  single    1.503  0.020  1.503
 UFK  CAO  CAN  aromatic  1.387  0.020  1.387
 UFK  CAK  CAJ  aromatic  1.398  0.020  1.398
 UFK  CAG  CAH  single    1.523  0.020  1.523
 UFK  CAN  CAM  aromatic  1.387  0.020  1.387
 UFK  CAJ  CAM  aromatic  1.396  0.020  1.396
 UFK  CAJ  CAI  single    1.505  0.020  1.505
 UFK  CAH  OAQ  single    1.403  0.020  1.403
 UFK  CAH  CAI  single    1.521  0.020  1.521
 UFK  CAM  OAR  single    1.346  0.020  1.346
 UFK  CBX  H1   single    0.930  0.020  1.080
 UFK  OCD  H2   single    0.850  0.020  0.980
 UFK  OCC  H3   single    0.850  0.020  0.980
 UFK  CCA  H4   single    0.930  0.020  1.080
 UFK  CCB  H5   single    0.930  0.020  1.080
 UFK  CBT  H6   single    0.970  0.020  1.090
 UFK  OCK  H7   single    0.850  0.020  0.980
 UFK  CCE  H8   single    0.930  0.020  1.080
 UFK  OCI  H9   single    0.850  0.020  0.980
 UFK  CCG  H10  single    0.930  0.020  1.080
 UFK  OCJ  H11  single    0.850  0.020  0.980
 UFK  CBS  H12  single    0.970  0.020  1.090
 UFK  CAZ  H13  single    0.930  0.020  1.080
 UFK  OBC  H14  single    0.850  0.020  0.980
 UFK  CAW  H15  single    0.970  0.020  1.090
 UFK  CBH  H16  single    0.930  0.020  1.080
 UFK  OBM  H17  single    0.850  0.020  0.980
 UFK  OBN  H18  single    0.850  0.020  0.980
 UFK  CBK  H19  single    0.930  0.020  1.080
 UFK  CBL  H20  single    0.930  0.020  1.080
 UFK  CAX  H21  single    0.970  0.020  1.090
 UFK  OBD  H22  single    0.850  0.020  0.980
 UFK  CAS  H23  single    0.970  0.020  1.090
 UFK  OBO  H24  single    0.850  0.020  0.980
 UFK  CAN  H25  single    0.930  0.020  1.080
 UFK  OAR  H26  single    0.850  0.020  0.980
 UFK  CAI  H27  single    0.970  0.020  1.090
 UFK  CAI  H28  single    0.970  0.020  1.090
 UFK  CAH  H29  single    0.970  0.020  1.090
 UFK  OAQ  H30  single    0.850  0.020  0.980
 UFK  CAG  H31  single    0.970  0.020  1.090
 UFK  CAF  H32  single    0.930  0.020  1.080
 UFK  OBE  H33  single    0.850  0.020  0.980
 UFK  OBF  H34  single    0.850  0.020  0.980
 UFK  CAC  H35  single    0.930  0.020  1.080
 UFK  CAD  H36  single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 UFK  H1   CBX  CBW  121.10  3.000
 UFK  H1   CBX  CBY  118.16  3.000
 UFK  CBW  CBX  CBY  120.73  3.000
 UFK  CBZ  CBY  OCD  121.49  3.000
 UFK  CBZ  CBY  CBX  119.77  3.000
 UFK  OCD  CBY  CBX  118.74  3.000
 UFK  H2   OCD  CBY  110.49  3.000
 UFK  CCA  CBZ  OCC  124.37  3.000
 UFK  CCA  CBZ  CBY  119.41  3.000
 UFK  OCC  CBZ  CBY  116.22  3.000
 UFK  H3   OCC  CBZ  111.10  3.000
 UFK  H4   CCA  CCB  119.80  3.000
 UFK  H4   CCA  CBZ  119.68  3.000
 UFK  CCB  CCA  CBZ  120.52  3.000
 UFK  H5   CCB  CBW  120.99  3.000
 UFK  H5   CCB  CCA  118.72  3.000
 UFK  CBW  CCB  CCA  120.30  3.000
 UFK  CBU  CBW  CCB  118.85  3.000
 UFK  CCB  CBW  CBX  119.25  3.000
 UFK  CBU  CBW  CBX  121.86  3.000
 UFK  OBV  CBU  OBP  108.93  3.000
 UFK  OBP  CBU  CBT  110.63  3.000
 UFK  OBV  CBU  CBT  110.43  3.000
 UFK  CBT  CBU  CBW  112.18  3.000
 UFK  OBP  CBU  CBW  106.55  3.000
 UFK  OBV  CBU  CBW  107.99  3.000
 UFK  H6   CBT  CBS  108.81  3.000
 UFK  H6   CBT  OCK  112.18  3.000
 UFK  CBS  CBT  OCK  113.63  3.000
 UFK  H6   CBT  CBU  108.32  3.000
 UFK  OCK  CBT  CBU  106.84  3.000
 UFK  CBS  CBT  CBU  106.78  3.000
 UFK  H7   OCK  CBT  108.71  3.000
 UFK  CBA  OBP  CBU  121.52  3.000
 UFK  CBQ  OBV  CBU  120.71  3.000
 UFK  CBR  CBQ  CCE  122.62  3.000
 UFK  CBR  CBQ  OBV  122.07  3.000
 UFK  CCE  CBQ  OBV  115.31  3.000
 UFK  H8   CCE  CCF  120.89  3.000
 UFK  H8   CCE  CBQ  120.50  3.000
 UFK  CCF  CCE  CBQ  118.62  3.000
 UFK  CCG  CCF  OCI  122.23  3.000
 UFK  CCG  CCF  CCE  120.52  3.000
 UFK  OCI  CCF  CCE  117.25  3.000
 UFK  H9   OCI  CCF  110.52  3.000
 UFK  H10  CCG  CCH  119.48  3.000
 UFK  H10  CCG  CCF  120.94  3.000
 UFK  CCH  CCG  CCF  119.58  3.000
 UFK  CBR  CCH  OCJ  122.24  3.000
 UFK  OCJ  CCH  CCG  116.45  3.000
 UFK  CBR  CCH  CCG  121.30  3.000
 UFK  H11  OCJ  CCH  112.02  3.000
 UFK  CBS  CBR  CCH  123.73  3.000
 UFK  CBS  CBR  CBQ  118.89  3.000
 UFK  CCH  CBR  CBQ  117.36  3.000
 UFK  H12  CBS  CBB  110.34  3.000
 UFK  H12  CBS  CBR  111.20  3.000
 UFK  CBB  CBS  CBR  112.55  3.000
 UFK  H12  CBS  CBT  107.74  3.000
 UFK  CBB  CBS  CBT  106.59  3.000
 UFK  CBR  CBS  CBT  108.18  3.000
 UFK  CAU  CBB  CBA  117.69  3.000
 UFK  CAU  CBB  CBS  124.54  3.000
 UFK  CBA  CBB  CBS  117.73  3.000
 UFK  CAZ  CBA  CBB  122.01  3.000
 UFK  CAZ  CBA  OBP  115.85  3.000
 UFK  CBB  CBA  OBP  122.14  3.000
 UFK  H13  CAZ  CAY  120.60  3.000
 UFK  H13  CAZ  CBA  120.66  3.000
 UFK  CAY  CAZ  CBA  118.73  3.000
 UFK  CAT  CAY  OBC  121.87  3.000
 UFK  OBC  CAY  CAZ  116.68  3.000
 UFK  CAT  CAY  CAZ  121.45  3.000
 UFK  H14  OBC  CAY  111.11  3.000
 UFK  CAS  CAT  CAU  121.62  3.000
 UFK  CAS  CAT  CAY  120.55  3.000
 UFK  CAU  CAT  CAY  117.83  3.000
 UFK  OAV  CAU  CAT  121.77  3.000
 UFK  CAT  CAU  CBB  122.26  3.000
 UFK  OAV  CAU  CBB  115.97  3.000
 UFK  CAW  OAV  CAU  117.83  3.000
 UFK  H15  CAW  CAX  106.78  3.000
 UFK  H15  CAW  CBG  107.88  3.000
 UFK  CAX  CAW  CBG  115.07  3.000
 UFK  H15  CAW  OAV  108.74  3.000
 UFK  CAX  CAW  OAV  109.72  3.000
 UFK  CBG  CAW  OAV  108.49  3.000
 UFK  CBL  CBG  CBH  118.67  3.000
 UFK  CBH  CBG  CAW  118.19  3.000
 UFK  CBL  CBG  CAW  123.13  3.000
 UFK  H16  CBH  CBI  119.02  3.000
 UFK  H16  CBH  CBG  119.69  3.000
 UFK  CBI  CBH  CBG  121.29  3.000
 UFK  CBJ  CBI  OBM  116.22  3.000
 UFK  OBM  CBI  CBH  124.04  3.000
 UFK  CBJ  CBI  CBH  119.74  3.000
 UFK  H17  OBM  CBI  111.07  3.000
 UFK  CBK  CBJ  OBN  119.14  3.000
 UFK  OBN  CBJ  CBI  121.91  3.000
 UFK  CBK  CBJ  CBI  118.95  3.000
 UFK  H18  OBN  CBJ  110.63  3.000
 UFK  H19  CBK  CBL  120.07  3.000
 UFK  H19  CBK  CBJ  118.88  3.000
 UFK  CBL  CBK  CBJ  121.05  3.000
 UFK  H20  CBL  CBK  118.75  3.000
 UFK  H20  CBL  CBG  120.97  3.000
 UFK  CBK  CBL  CBG  120.29  3.000
 UFK  H21  CAX  CAS  108.88  3.000
 UFK  H21  CAX  OBD  111.96  3.000
 UFK  CAS  CAX  OBD  111.25  3.000
 UFK  H21  CAX  CAW  107.67  3.000
 UFK  CAS  CAX  CAW  108.90  3.000
 UFK  OBD  CAX  CAW  108.07  3.000
 UFK  H22  OBD  CAX  108.62  3.000
 UFK  H23  CAS  CAP  105.96  3.000
 UFK  H23  CAS  CAX  105.07  3.000
 UFK  CAP  CAS  CAX  112.96  3.000
 UFK  H23  CAS  CAT  106.67  3.000
 UFK  CAP  CAS  CAT  115.17  3.000
 UFK  CAX  CAS  CAT  110.21  3.000
 UFK  CAO  CAP  CAK  116.63  3.000
 UFK  CAK  CAP  CAS  125.16  3.000
 UFK  CAO  CAP  CAS  118.21  3.000
 UFK  CAJ  CAK  OAL  120.98  3.000
 UFK  CAJ  CAK  CAP  122.82  3.000
 UFK  OAL  CAK  CAP  116.19  3.000
 UFK  CAG  OAL  CAK  119.90  3.000
 UFK  CAN  CAO  OBO  120.93  3.000
 UFK  CAN  CAO  CAP  121.98  3.000
 UFK  OBO  CAO  CAP  117.09  3.000
 UFK  H24  OBO  CAO  110.64  3.000
 UFK  H25  CAN  CAM  119.82  3.000
 UFK  H25  CAN  CAO  120.74  3.000
 UFK  CAM  CAN  CAO  119.44  3.000
 UFK  CAJ  CAM  OAR  122.57  3.000
 UFK  OAR  CAM  CAN  116.23  3.000
 UFK  CAJ  CAM  CAN  121.19  3.000
 UFK  H26  OAR  CAM  111.82  3.000
 UFK  CAI  CAJ  CAM  121.63  3.000
 UFK  CAI  CAJ  CAK  120.52  3.000
 UFK  CAM  CAJ  CAK  117.85  3.000
 UFK  H28  CAI  H27  105.97  3.000
 UFK  H28  CAI  CAH  108.26  3.000
 UFK  H27  CAI  CAH  108.78  3.000
 UFK  H28  CAI  CAJ  111.73  3.000
 UFK  H27  CAI  CAJ  111.13  3.000
 UFK  CAH  CAI  CAJ  110.80  3.000
 UFK  H29  CAH  CAG  107.76  3.000
 UFK  H29  CAH  OAQ  111.92  3.000
 UFK  CAG  CAH  OAQ  107.95  3.000
 UFK  H29  CAH  CAI  108.95  3.000
 UFK  OAQ  CAH  CAI  112.40  3.000
 UFK  CAG  CAH  CAI  107.67  3.000
 UFK  H30  OAQ  CAH  108.52  3.000
 UFK  H31  CAG  CAE  108.58  3.000
 UFK  H31  CAG  CAH  107.17  3.000
 UFK  CAE  CAG  CAH  113.05  3.000
 UFK  H31  CAG  OAL  109.22  3.000
 UFK  CAH  CAG  OAL  110.20  3.000
 UFK  CAE  CAG  OAL  108.55  3.000
 UFK  CAD  CAE  CAF  118.82  3.000
 UFK  CAF  CAE  CAG  121.68  3.000
 UFK  CAD  CAE  CAG  119.43  3.000
 UFK  H32  CAF  CAA  118.59  3.000
 UFK  H32  CAF  CAE  120.58  3.000
 UFK  CAA  CAF  CAE  120.83  3.000
 UFK  CAB  CAA  OBE  116.18  3.000
 UFK  OBE  CAA  CAF  123.69  3.000
 UFK  CAB  CAA  CAF  120.13  3.000
 UFK  H33  OBE  CAA  110.85  3.000
 UFK  CAC  CAB  OBF  119.41  3.000
 UFK  CAC  CAB  CAA  119.08  3.000
 UFK  OBF  CAB  CAA  121.48  3.000
 UFK  H34  OBF  CAB  110.52  3.000
 UFK  H35  CAC  CAD  120.33  3.000
 UFK  H35  CAC  CAB  119.23  3.000
 UFK  CAD  CAC  CAB  120.43  3.000
 UFK  H36  CAD  CAC  119.17  3.000
 UFK  H36  CAD  CAE  120.14  3.000
 UFK  CAC  CAD  CAE  120.69  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
 UFK  CONST_01  CCA  CBZ  CBY  CBX    0.00   0.0  0
 UFK  CONST_02  CCA  CCB  CBW  CBX    0.00   0.0  0
 UFK  CONST_03  CCB  CBW  CBX  CBY    0.00   0.0  0
 UFK  CONST_04  CCB  CCA  CBZ  CBY    0.00   0.0  0
 UFK  CONST_05  CBW  CBX  CBY  CBZ    0.00   0.0  0
 UFK  CONST_06  CBW  CCB  CCA  CBZ    0.00   0.0  0
 UFK  CONST_07  CCG  CCF  CCE  CBQ    0.00   0.0  0
 UFK  CONST_08  CCG  CCH  CBR  CBQ    0.00   0.0  0
 UFK  CONST_09  CCH  CCG  CCF  CCE    0.00   0.0  0
 UFK  CONST_10  CCH  CBR  CBQ  CCE    0.00   0.0  0
 UFK  CONST_11  CBR  CBQ  CCE  CCF    0.00   0.0  0
 UFK  CONST_12  CBR  CCH  CCG  CCF    0.00   0.0  0
 UFK  CONST_13  CAY  CAZ  CBA  CBB    0.00   0.0  0
 UFK  CONST_14  CAY  CAT  CAU  CBB    0.00   0.0  0
 UFK  CONST_15  CAT  CAU  CBB  CBA    0.00   0.0  0
 UFK  CONST_16  CAT  CAY  CAZ  CBA    0.00   0.0  0
 UFK  CONST_17  CAU  CBB  CBA  CAZ    0.00   0.0  0
 UFK  CONST_18  CAU  CAT  CAY  CAZ    0.00   0.0  0
 UFK  CONST_19  CBJ  CBK  CBL  CBG    0.00   0.0  0
 UFK  CONST_20  CBJ  CBI  CBH  CBG    0.00   0.0  0
 UFK  CONST_21  CBK  CBL  CBG  CBH    0.00   0.0  0
 UFK  CONST_22  CBK  CBJ  CBI  CBH    0.00   0.0  0
 UFK  CONST_23  CBL  CBK  CBJ  CBI    0.00   0.0  0
 UFK  CONST_24  CBL  CBG  CBH  CBI    0.00   0.0  0
 UFK  CONST_25  CAM  CAN  CAO  CAP    0.00   0.0  0
 UFK  CONST_26  CAM  CAJ  CAK  CAP    0.00   0.0  0
 UFK  CONST_27  CAN  CAO  CAP  CAK    0.00   0.0  0
 UFK  CONST_28  CAN  CAM  CAJ  CAK    0.00   0.0  0
 UFK  CONST_29  CAJ  CAK  CAP  CAO    0.00   0.0  0
 UFK  CONST_30  CAJ  CAM  CAN  CAO    0.00   0.0  0
 UFK  CONST_31  CAB  CAC  CAD  CAE    0.00   0.0  0
 UFK  CONST_32  CAB  CAA  CAF  CAE    0.00   0.0  0
 UFK  CONST_33  CAC  CAB  CAA  CAF    0.00   0.0  0
 UFK  CONST_34  CAC  CAD  CAE  CAF    0.00   0.0  0
 UFK  CONST_35  CAD  CAC  CAB  CAA    0.00   0.0  0
 UFK  CONST_36  CAD  CAE  CAF  CAA    0.00   0.0  0
 UFK  CONST_37  CBU  CBW  CBX  CBY  180.00   0.0  0
 UFK  CONST_38  CBU  CBW  CCB  CCA  180.00   0.0  0
 UFK  CONST_39  CBK  CBL  CBG  CAW  180.00   0.0  0
 UFK  CONST_40  CBI  CBH  CBG  CAW  180.00   0.0  0
 UFK  CONST_41  CAN  CAO  CAP  CAS  180.00   0.0  0
 UFK  CONST_42  OAL  CAK  CAP  CAS    0.00   0.0  0
 UFK  CONST_43  CAJ  CAK  CAP  CAS  180.00   0.0  0
 UFK  CONST_44  CAC  CAD  CAE  CAG  180.00   0.0  0
 UFK  CONST_45  CAA  CAF  CAE  CAG  180.00   0.0  0
 UFK  CONST_46  OCC  CBZ  CBY  CBX  180.00   0.0  0
 UFK  CONST_47  CBW  CBX  CBY  OCD  180.00   0.0  0
 UFK  CONST_48  CCA  CBZ  CBY  OCD  180.00   0.0  0
 UFK  CONST_49  CCB  CCA  CBZ  OCC  180.00   0.0  0
 UFK  CONST_50  OCI  CCF  CCE  CBQ  180.00   0.0  0
 UFK  CONST_51  OCJ  CCH  CBR  CBQ  180.00   0.0  0
 UFK  CONST_52  OCJ  CCH  CCG  CCF  180.00   0.0  0
 UFK  CONST_53  CCH  CCG  CCF  OCI  180.00   0.0  0
 UFK  CONST_54  CBS  CBR  CCH  OCJ    0.00   0.0  0
 UFK  CONST_55  OBC  CAY  CAZ  CBA  180.00   0.0  0
 UFK  CONST_56  CAU  CAT  CAY  OBC  180.00   0.0  0
 UFK  CONST_57  CAS  CAT  CAY  OBC    0.00   0.0  0
 UFK  CONST_58  OBM  CBI  CBH  CBG  180.00   0.0  0
 UFK  CONST_59  OBN  CBJ  CBI  CBH  180.00   0.0  0
 UFK  CONST_60  CBK  CBJ  CBI  OBM  180.00   0.0  0
 UFK  CONST_61  CBL  CBK  CBJ  OBN  180.00   0.0  0
 UFK  CONST_62  OBO  CAO  CAP  CAS    0.00   0.0  0
 UFK  CONST_63  OBO  CAO  CAP  CAK  180.00   0.0  0
 UFK  CONST_64  OAR  CAM  CAJ  CAK  180.00   0.0  0
 UFK  CONST_65  OAR  CAM  CAN  CAO  180.00   0.0  0
 UFK  CONST_66  CAM  CAN  CAO  OBO  180.00   0.0  0
 UFK  CONST_67  CAI  CAJ  CAM  OAR    0.00   0.0  0
 UFK  CONST_68  OBE  CAA  CAF  CAE  180.00   0.0  0
 UFK  CONST_69  OBF  CAB  CAA  CAF  180.00   0.0  0
 UFK  CONST_70  CAC  CAB  CAA  OBE  180.00   0.0  0
 UFK  CONST_71  CAD  CAC  CAB  OBF  180.00   0.0  0
 UFK  CONST_72  H5   CCB  CBW  CBX  180.00   0.0  0
 UFK  CONST_73  H4   CCA  CBZ  CBY  180.00   0.0  0
 UFK  CONST_74  H1   CBX  CBY  CBZ  180.00   0.0  0
 UFK  CONST_75  H13  CAZ  CBA  OBP    0.00   0.0  0
 UFK  CONST_76  H8   CCE  CBQ  OBV    0.00   0.0  0
 UFK  CONST_77  H10  CCG  CCF  CCE  180.00   0.0  0
 UFK  CONST_78  H20  CBL  CBG  CAW    0.00   0.0  0
 UFK  CONST_79  H16  CBH  CBG  CAW    0.00   0.0  0
 UFK  CONST_80  H19  CBK  CBL  CBG  180.00   0.0  0
 UFK  CONST_81  H25  CAN  CAO  CAP  180.00   0.0  0
 UFK  CONST_82  H36  CAD  CAE  CAG    0.00   0.0  0
 UFK  CONST_83  H32  CAF  CAE  CAG    0.00   0.0  0
 UFK  CONST_84  H35  CAC  CAD  CAE  180.00   0.0  0
 UFK  Var_01    CCE  CBQ  OBV  CBU  179.76  30.0  1
 UFK  Var_02    CBB  CBA  OBP  CBU   -9.66  30.0  2
 UFK  Var_03    CAH  CAI  CAJ  CAK  -20.61  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
 UFK  chir_01  CBU  OBV  CBW  CBT  positiv
 UFK  chir_02  CBT  OCK  CBU  CBS  negativ
 UFK  chir_03  CBS  CBT  CBB  CBR  negativ
 UFK  chir_04  CAW  OAV  CBG  CAX  positiv
 UFK  chir_05  CAX  OBD  CAW  CAS  negativ
 UFK  chir_06  CAS  CAX  CAT  CAP  positiv
 UFK  chir_07  CAH  OAQ  CAI  CAG  positiv
 UFK  chir_08  CAG  OAL  CAH  CAE  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
 UFK  plan-1  CBX  0.020
 UFK  plan-1  CBY  0.020
 UFK  plan-1  OCD  0.020
 UFK  plan-1  CBZ  0.020
 UFK  plan-1  OCC  0.020
 UFK  plan-1  CCA  0.020
 UFK  plan-1  CCB  0.020
 UFK  plan-1  CBW  0.020
 UFK  plan-1  CBU  0.020
 UFK  plan-1  H1   0.020
 UFK  plan-1  H4   0.020
 UFK  plan-1  H5   0.020
 UFK  plan-2  CAW  0.020
 UFK  plan-2  CBG  0.020
 UFK  plan-2  CBH  0.020
 UFK  plan-2  CBI  0.020
 UFK  plan-2  OBM  0.020
 UFK  plan-2  CBJ  0.020
 UFK  plan-2  OBN  0.020
 UFK  plan-2  CBK  0.020
 UFK  plan-2  CBL  0.020
 UFK  plan-2  H16  0.020
 UFK  plan-2  H19  0.020
 UFK  plan-2  H20  0.020
 UFK  plan-3  CAS  0.020
 UFK  plan-3  CAP  0.020
 UFK  plan-3  CAK  0.020
 UFK  plan-3  OAL  0.020
 UFK  plan-3  CAO  0.020
 UFK  plan-3  OBO  0.020
 UFK  plan-3  CAN  0.020
 UFK  plan-3  CAM  0.020
 UFK  plan-3  OAR  0.020
 UFK  plan-3  CAJ  0.020
 UFK  plan-3  CAI  0.020
 UFK  plan-3  H25  0.020
 UFK  plan-4  OBV  0.020
 UFK  plan-4  CBQ  0.020
 UFK  plan-4  CCE  0.020
 UFK  plan-4  CCF  0.020
 UFK  plan-4  OCI  0.020
 UFK  plan-4  CCG  0.020
 UFK  plan-4  CCH  0.020
 UFK  plan-4  OCJ  0.020
 UFK  plan-4  CBR  0.020
 UFK  plan-4  CBS  0.020
 UFK  plan-4  H8   0.020
 UFK  plan-4  H10  0.020
 UFK  plan-5  OBP  0.020
 UFK  plan-5  CBS  0.020
 UFK  plan-5  CBB  0.020
 UFK  plan-5  CBA  0.020
 UFK  plan-5  CAZ  0.020
 UFK  plan-5  CAY  0.020
 UFK  plan-5  OBC  0.020
 UFK  plan-5  CAT  0.020
 UFK  plan-5  CAU  0.020
 UFK  plan-5  OAV  0.020
 UFK  plan-5  CAS  0.020
 UFK  plan-5  H13  0.020
 UFK  plan-6  CAG  0.020
 UFK  plan-6  CAE  0.020
 UFK  plan-6  CAF  0.020
 UFK  plan-6  CAA  0.020
 UFK  plan-6  OBE  0.020
 UFK  plan-6  CAB  0.020
 UFK  plan-6  OBF  0.020
 UFK  plan-6  CAC  0.020
 UFK  plan-6  CAD  0.020
 UFK  plan-6  H32  0.020
 UFK  plan-6  H35  0.020
 UFK  plan-6  H36  0.020

