# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 30 03:30:42 2020
#   Inital geometry file: a 188 line input string
#   Ligand name: (2~{S})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(1~{R},2~{R},3~{S})-3-methyl-2-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-tris(oxidanyl)-6-(trifluoromethyl)oxan-2-yl]oxy-cyclohexyl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1CCC[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(O)=O)[C@H]2O)[C@@H]1O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C(F)(F)F
#
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
 C5K  C5K  '(2~{S})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(1~{R},2~{R},3~{S})-3-methyl-2-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-tris(oxidanyl)-6-(trifluoromethyl)oxan-2-yl]oxy-cyclohexyl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-propanoic acid'  ligand  88  44  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_C5K
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
 C5K  C4   C  CH1    0  -0.025  -1.4976  -1.4689  -1.7284
 C5K  C5   C  CH1    0  -0.004  -0.2404  -2.3178  -1.5288
 C5K  C6   C  CH2    0  -0.173   0.4905  -2.5597  -2.8317
 C5K  C3   C  CH1    0   0.046  -2.1642  -1.2411  -0.3752
 C5K  CBI  C  CH2    0  -0.439  -4.6199   1.6558   2.0066
 C5K  CBH  C  CH2    0  -0.428  -4.2047   3.0354   2.5100
 C5K  CBM  C  CH2    0  -0.427  -5.2894   4.0761   2.2557
 C5K  CBL  C  CH2    0  -0.430  -5.6699   4.1125   0.7794
 C5K  CBK  C  CH2    0  -0.412  -6.0800   2.7310   0.2789
 C5K  CBJ  C  CH1    0  -0.213  -4.9966   1.6788   0.5257
 C5K  CBG  C  CH2    0  -0.449  -5.4657   0.3169   0.0145
 C5K  CAA  C  CH1    0  -0.069  -4.4586  -0.8250   0.1348
 C5K  CAB  C  C      0   0.384  -5.0850  -2.1212  -0.4306
 C5K  OAC  O  OC    -1  -0.620  -5.9858  -2.6189   0.2766
 C5K  OAD  O  O      0  -0.594  -4.6772  -2.5457  -1.5275
 C5K  O3   O  O2     0  -0.502  -3.2872  -0.4233  -0.5405
 C5K  C2   C  CH1    0  -0.007  -1.1648  -0.6274   0.5993
 C5K  O2   O  OH1    0  -0.659  -1.7410  -0.5934   1.8830
 C5K  O4   O  OH1    0  -0.660  -1.1979  -0.2136  -2.2957
 C5K  O6   O  OH1    0  -0.667   1.5673  -3.4370  -2.6079
 C5K  O5   O  O2     0  -0.484   0.6482  -1.6869  -0.6345
 C5K  C1   C  CH1    0   0.294   0.1086  -1.4768   0.6411
 C5K  O1   O  O2     0  -0.515   1.0392  -0.7861   1.3908
 C5K  CAQ  C  CH1    0   0.048   2.0604  -1.5509   2.0088
 C5K  CAR  C  CH2    0  -0.456   1.7162  -1.7591   3.4774
 C5K  CAS  C  CH2    0  -0.446   2.8268  -2.4956   4.2113
 C5K  CAT  C  CH2    0  -0.424   4.1571  -1.7792   4.0279
 C5K  CAU  C  CH1    0  -0.252   4.5101  -1.5971   2.5516
 C5K  CBB  C  CH3    0  -0.677   5.8794  -0.9454   2.3969
 C5K  CAV  C  CH1    0   0.070   3.3938  -0.8247   1.8376
 C5K  OAW  O  O2     0  -0.500   3.6458  -0.7329   0.4459
 C5K  CAX  C  CH1    0   0.251   4.2003   0.4299  -0.0575
 C5K  OAY  O  O2     0  -0.516   3.2937   1.5049  -0.1131
 C5K  CAZ  C  CH1    0  -0.221   2.1915   1.3220  -0.9725
 C5K  CBN  C  CT     0   1.017   1.3595   2.5826  -0.8134
 C5K  FBQ  F  F      0  -0.308   0.3470   2.6121  -1.6866
 C5K  FBO  F  F      0  -0.316   0.8202   2.6463   0.4137
 C5K  FBP  F  F      0  -0.304   2.0606   3.7076  -0.9753
 C5K  CBA  C  CH1    0  -0.020   2.5925   1.0214  -2.4094
 C5K  OBB  O  OH1    0  -0.668   3.1931   2.1478  -2.9937
 C5K  CBC  C  CH1    0  -0.021   3.5413  -0.1778  -2.3877
 C5K  OBD  O  OH1    0  -0.679   3.9593  -0.3976  -3.7145
 C5K  CBE  C  CH1    0  -0.017   4.7189   0.1230  -1.4665
 C5K  OBF  O  OH1    0  -0.669   5.5911  -0.9797  -1.4869
 C5K  H1   H  HCH1   0   0.235  -2.2033  -2.0319  -2.3504
 C5K  H2   H  HCH1   0   0.212  -0.5598  -3.2939  -1.1254
 C5K  H3   H  HCH2   0   0.210  -0.2298  -2.9793  -3.5479
 C5K  H4   H  HCH2   0   0.201   0.8357  -1.6027  -3.2424
 C5K  H5   H  HCH1   0   0.214  -2.4453  -2.2326   0.0086
 C5K  H8   H  HCH2   0   0.219  -3.9623   2.9899   3.5750
 C5K  H9   H  HCH2   0   0.203  -3.2856   3.3408   1.9974
 C5K  H10  H  HCH2   0   0.204  -6.1748   3.8286   2.8519
 C5K  H11  H  HCH2   0   0.221  -4.9577   5.0635   2.5876
 C5K  H12  H  HCH2   0   0.221  -6.4786   4.8289   0.6125
 C5K  H13  H  HCH2   0   0.205  -4.8149   4.4698   0.1945
 C5K  H14  H  HCH2   0   0.198  -6.9999   2.4201   0.7898
 C5K  H15  H  HCH2   0   0.217  -6.3209   2.7746  -0.7877
 C5K  H16  H  HCH1   0   0.207  -4.1049   1.9746  -0.0398
 C5K  H19  H  HCH1   0   0.201  -4.2446  -0.9951   1.1977
 C5K  H21  H  HCH1   0   0.225  -0.9071   0.3821   0.2509
 C5K  H22  H  HOH1   0   0.448  -1.1824  -0.0536   2.4505
 C5K  H23  H  HOH1   0   0.451  -1.1298  -0.3140  -3.2487
 C5K  H24  H  HOH1   0   0.454   2.0825  -3.4866  -3.4178
 C5K  H25  H  HCH1   0   0.205  -0.1335  -2.4539   1.1042
 C5K  H26  H  HCH1   0   0.219   2.1539  -2.5297   1.5182
 C5K  H27  H  HCH2   0   0.222   1.5486  -0.7818   3.9427
 C5K  H28  H  HCH2   0   0.238   0.7736  -2.3090   3.5493
 C5K  H29  H  HCH2   0   0.237   2.5813  -2.5788   5.2720
 C5K  H30  H  HCH2   0   0.219   2.9076  -3.5187   3.8299
 C5K  H31  H  HCH2   0   0.214   4.1170  -0.8000   4.5191
 C5K  H32  H  HCH2   0   0.234   4.9569  -2.3373   4.5210
 C5K  H33  H  HCH1   0   0.220   4.5614  -2.5949   2.0962
 C5K  H34  H  HCH3   0   0.236   6.6218  -1.4856   2.9865
 C5K  H35  H  HCH3   0   0.231   6.2247  -0.9568   1.3636
 C5K  H36  H  HCH3   0   0.218   5.8737   0.0901   2.7451
 C5K  H37  H  HCH1   0   0.212   3.3062   0.1778   2.2823
 C5K  H38  H  HCH1   0   0.237   5.0135   0.8051   0.5746
 C5K  H39  H  HCH1   0   0.313   1.5704   0.4855  -0.6465
 C5K  H40  H  HCH1   0   0.242   1.6807   0.7284  -2.9499
 C5K  H41  H  HOH1   0   0.453   3.5629   1.8742  -3.8407
 C5K  H42  H  HCH1   0   0.249   2.9921  -1.0464  -2.0019
 C5K  H43  H  HOH1   0   0.453   4.6928  -1.0220  -3.6993
 C5K  H44  H  HCH1   0   0.233   5.2235   1.0261  -1.8299
 C5K  H45  H  HOH1   0   0.461   6.4832  -0.6742  -1.3000
 C5K  H17  H  HCH2   0   0.215  -6.3686   0.0228   0.5571
 C5K  H6   H  HCH2   0   0.246  -3.8075   0.9467   2.1717
 C5K  H18  H  HCH2   0   0.212  -5.7601   0.4194  -1.0371
 C5K  H7   H  HCH2   0   0.192  -5.4779   1.2965   2.5897

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
 C5K  CBL  CBK  single  1.525  0.020  1.525
 C5K  CBL  CBM  single  1.525  0.020  1.525
 C5K  CBK  CBJ  single  1.530  0.020  1.530
 C5K  FBO  CBN  single  1.342  0.020  1.342
 C5K  OAD  CAB  deloc   1.245  0.020  1.245
 C5K  O4   C4   single  1.410  0.020  1.410
 C5K  CBM  CBH  single  1.525  0.020  1.525
 C5K  OBB  CBA  single  1.404  0.020  1.404
 C5K  CBG  CBJ  single  1.528  0.020  1.528
 C5K  CBG  CAA  single  1.527  0.020  1.527
 C5K  CAB  OAC  deloc   1.249  0.020  1.249
 C5K  CAB  CAA  single  1.547  0.020  1.547
 C5K  FBQ  CBN  single  1.337  0.020  1.337
 C5K  O3   CAA  single  1.410  0.020  1.410
 C5K  O3   C3   single  1.399  0.020  1.399
 C5K  C4   C3   single  1.526  0.020  1.526
 C5K  C4   C5   single  1.530  0.020  1.530
 C5K  CBA  CAZ  single  1.522  0.020  1.522
 C5K  CBA  CBC  single  1.529  0.020  1.529
 C5K  O6   C6   single  1.407  0.020  1.407
 C5K  OBD  CBC  single  1.408  0.020  1.408
 C5K  CBJ  CBI  single  1.528  0.020  1.528
 C5K  CBN  CAZ  single  1.519  0.020  1.519
 C5K  CBN  FBP  single  1.335  0.020  1.335
 C5K  C6   C5   single  1.513  0.020  1.513
 C5K  CBH  CBI  single  1.526  0.020  1.526
 C5K  C3   C2   single  1.525  0.020  1.525
 C5K  CAZ  OAY  single  1.410  0.020  1.410
 C5K  CBC  CBE  single  1.525  0.020  1.525
 C5K  C5   O5   single  1.410  0.020  1.410
 C5K  O5   C1   single  1.401  0.020  1.401
 C5K  C2   C1   single  1.531  0.020  1.531
 C5K  C2   O2   single  1.408  0.020  1.408
 C5K  OAY  CAX  single  1.407  0.020  1.407
 C5K  CBE  CAX  single  1.533  0.020  1.533
 C5K  CBE  OBF  single  1.406  0.020  1.406
 C5K  C1   O1   single  1.380  0.020  1.380
 C5K  CAX  OAW  single  1.383  0.020  1.383
 C5K  O1   CAQ  single  1.418  0.020  1.418
 C5K  OAW  CAV  single  1.417  0.020  1.417
 C5K  CAQ  CAV  single  1.528  0.020  1.528
 C5K  CAQ  CAR  single  1.523  0.020  1.523
 C5K  CAV  CAU  single  1.534  0.020  1.534
 C5K  CAR  CAS  single  1.521  0.020  1.521
 C5K  CAU  CBB  single  1.524  0.020  1.524
 C5K  CAU  CAT  single  1.529  0.020  1.529
 C5K  CAS  CAT  single  1.522  0.020  1.522
 C5K  C4   H1   single  0.970  0.020  1.090
 C5K  C5   H2   single  0.970  0.020  1.090
 C5K  C6   H3   single  0.970  0.020  1.090
 C5K  C6   H4   single  0.970  0.020  1.090
 C5K  C3   H5   single  0.970  0.020  1.090
 C5K  CBI  H6   single  0.970  0.020  1.090
 C5K  CBI  H7   single  0.970  0.020  1.090
 C5K  CBH  H8   single  0.970  0.020  1.090
 C5K  CBH  H9   single  0.970  0.020  1.090
 C5K  CBM  H10  single  0.970  0.020  1.090
 C5K  CBM  H11  single  0.970  0.020  1.090
 C5K  CBL  H12  single  0.970  0.020  1.090
 C5K  CBL  H13  single  0.970  0.020  1.090
 C5K  CBK  H14  single  0.970  0.020  1.090
 C5K  CBK  H15  single  0.970  0.020  1.090
 C5K  CBJ  H16  single  0.970  0.020  1.090
 C5K  CBG  H17  single  0.970  0.020  1.090
 C5K  CBG  H18  single  0.970  0.020  1.090
 C5K  CAA  H19  single  0.970  0.020  1.090
 C5K  C2   H21  single  0.970  0.020  1.090
 C5K  O2   H22  single  0.850  0.020  0.980
 C5K  O4   H23  single  0.850  0.020  0.980
 C5K  O6   H24  single  0.850  0.020  0.980
 C5K  C1   H25  single  0.970  0.020  1.090
 C5K  CAQ  H26  single  0.970  0.020  1.090
 C5K  CAR  H27  single  0.970  0.020  1.090
 C5K  CAR  H28  single  0.970  0.020  1.090
 C5K  CAS  H29  single  0.970  0.020  1.090
 C5K  CAS  H30  single  0.970  0.020  1.090
 C5K  CAT  H31  single  0.970  0.020  1.090
 C5K  CAT  H32  single  0.970  0.020  1.090
 C5K  CAU  H33  single  0.970  0.020  1.090
 C5K  CBB  H34  single  0.970  0.020  1.090
 C5K  CBB  H35  single  0.970  0.020  1.090
 C5K  CBB  H36  single  0.970  0.020  1.090
 C5K  CAV  H37  single  0.970  0.020  1.090
 C5K  CAX  H38  single  0.970  0.020  1.090
 C5K  CAZ  H39  single  0.970  0.020  1.090
 C5K  CBA  H40  single  0.970  0.020  1.090
 C5K  OBB  H41  single  0.850  0.020  0.980
 C5K  CBC  H42  single  0.970  0.020  1.090
 C5K  OBD  H43  single  0.850  0.020  0.980
 C5K  CBE  H44  single  0.970  0.020  1.090
 C5K  OBF  H45  single  0.850  0.020  0.980

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 C5K  H1   C4   O4   111.46  3.000
 C5K  H1   C4   C3   107.38  3.000
 C5K  O4   C4   C3   108.47  3.000
 C5K  H1   C4   C5   108.54  3.000
 C5K  C3   C4   C5   109.03  3.000
 C5K  O4   C4   C5   111.83  3.000
 C5K  H2   C5   O5   110.28  3.000
 C5K  H2   C5   C6   108.24  3.000
 C5K  O5   C5   C6   108.25  3.000
 C5K  H2   C5   C4   107.50  3.000
 C5K  O5   C5   C4   110.64  3.000
 C5K  C6   C5   C4   111.91  3.000
 C5K  H4   C6   H3   107.17  3.000
 C5K  H4   C6   O6   111.26  3.000
 C5K  H3   C6   O6   111.54  3.000
 C5K  H4   C6   C5   109.57  3.000
 C5K  H3   C6   C5   107.79  3.000
 C5K  O6   C6   C5   109.41  3.000
 C5K  H5   C3   C2   107.91  3.000
 C5K  H5   C3   O3   111.29  3.000
 C5K  C2   C3   O3   111.49  3.000
 C5K  H5   C3   C4   106.66  3.000
 C5K  C2   C3   C4   109.91  3.000
 C5K  O3   C3   C4   109.46  3.000
 C5K  H7   CBI  H6   106.80  3.000
 C5K  H7   CBI  CBJ  109.08  3.000
 C5K  H6   CBI  CBJ  109.88  3.000
 C5K  H7   CBI  CBH  109.46  3.000
 C5K  H6   CBI  CBH  109.58  3.000
 C5K  CBJ  CBI  CBH  111.91  3.000
 C5K  H9   CBH  H8   106.34  3.000
 C5K  H9   CBH  CBM  109.17  3.000
 C5K  H8   CBH  CBM  110.41  3.000
 C5K  H9   CBH  CBI  109.01  3.000
 C5K  H8   CBH  CBI  110.13  3.000
 C5K  CBM  CBH  CBI  111.63  3.000
 C5K  H11  CBM  H10  106.50  3.000
 C5K  H11  CBM  CBL  110.37  3.000
 C5K  H10  CBM  CBL  109.30  3.000
 C5K  H11  CBM  CBH  110.49  3.000
 C5K  H10  CBM  CBH  109.27  3.000
 C5K  CBL  CBM  CBH  110.81  3.000
 C5K  H13  CBL  H12  106.38  3.000
 C5K  H13  CBL  CBK  109.27  3.000
 C5K  H12  CBL  CBK  110.16  3.000
 C5K  H13  CBL  CBM  109.25  3.000
 C5K  H12  CBL  CBM  110.36  3.000
 C5K  CBK  CBL  CBM  111.29  3.000
 C5K  H15  CBK  H14  106.29  3.000
 C5K  H15  CBK  CBJ  109.90  3.000
 C5K  H14  CBK  CBJ  108.88  3.000
 C5K  H15  CBK  CBL  110.05  3.000
 C5K  H14  CBK  CBL  109.22  3.000
 C5K  CBJ  CBK  CBL  112.30  3.000
 C5K  H16  CBJ  CBG  108.51  3.000
 C5K  H16  CBJ  CBK  107.88  3.000
 C5K  CBG  CBJ  CBK  109.97  3.000
 C5K  H16  CBJ  CBI  107.65  3.000
 C5K  CBG  CBJ  CBI  112.73  3.000
 C5K  CBK  CBJ  CBI  109.95  3.000
 C5K  H18  CBG  H17  106.21  3.000
 C5K  H18  CBG  CAA  108.81  3.000
 C5K  H17  CBG  CAA  107.72  3.000
 C5K  H18  CBG  CBJ  108.64  3.000
 C5K  H17  CBG  CBJ  109.09  3.000
 C5K  CAA  CBG  CBJ  115.94  3.000
 C5K  H19  CAA  O3   110.24  3.000
 C5K  H19  CAA  CAB  107.64  3.000
 C5K  O3   CAA  CAB  113.58  3.000
 C5K  H19  CAA  CBG  108.71  3.000
 C5K  O3   CAA  CBG  107.28  3.000
 C5K  CAB  CAA  CBG  109.31  3.000
 C5K  OAD  CAB  OAC  126.83  3.000
 C5K  OAC  CAB  CAA  114.78  3.000
 C5K  OAD  CAB  CAA  118.37  3.000
 C5K  CAA  O3   C3   116.34  3.000
 C5K  H21  C2   C1   108.86  3.000
 C5K  H21  C2   O2   111.29  3.000
 C5K  C1   C2   O2   109.20  3.000
 C5K  H21  C2   C3   108.72  3.000
 C5K  O2   C2   C3   108.92  3.000
 C5K  C1   C2   C3   109.83  3.000
 C5K  H22  O2   C2   108.29  3.000
 C5K  H23  O4   C4   108.74  3.000
 C5K  H24  O6   C6   107.96  3.000
 C5K  C1   O5   C5   113.69  3.000
 C5K  H25  C1   O1   111.20  3.000
 C5K  H25  C1   O5   109.42  3.000
 C5K  O1   C1   O5   108.05  3.000
 C5K  H25  C1   C2   108.60  3.000
 C5K  O1   C1   C2   107.33  3.000
 C5K  O5   C1   C2   112.25  3.000
 C5K  CAQ  O1   C1   116.91  3.000
 C5K  H26  CAQ  CAV  107.40  3.000
 C5K  H26  CAQ  CAR  109.15  3.000
 C5K  CAV  CAQ  CAR  111.73  3.000
 C5K  H26  CAQ  O1   110.32  3.000
 C5K  CAR  CAQ  O1   109.35  3.000
 C5K  CAV  CAQ  O1   108.87  3.000
 C5K  H28  CAR  H27  106.78  3.000
 C5K  H28  CAR  CAS  110.74  3.000
 C5K  H27  CAR  CAS  109.81  3.000
 C5K  H28  CAR  CAQ  109.09  3.000
 C5K  H27  CAR  CAQ  108.79  3.000
 C5K  CAS  CAR  CAQ  111.50  3.000
 C5K  H30  CAS  H29  106.49  3.000
 C5K  H30  CAS  CAT  109.47  3.000
 C5K  H29  CAS  CAT  110.45  3.000
 C5K  H30  CAS  CAR  109.77  3.000
 C5K  H29  CAS  CAR  109.96  3.000
 C5K  CAT  CAS  CAR  110.61  3.000
 C5K  H32  CAT  H31  106.31  3.000
 C5K  H32  CAT  CAU  109.12  3.000
 C5K  H31  CAT  CAU  109.56  3.000
 C5K  H32  CAT  CAS  110.18  3.000
 C5K  H31  CAT  CAS  109.54  3.000
 C5K  CAU  CAT  CAS  111.98  3.000
 C5K  H33  CAU  CAV  107.37  3.000
 C5K  H33  CAU  CBB  107.73  3.000
 C5K  CAV  CAU  CBB  113.03  3.000
 C5K  H33  CAU  CAT  107.64  3.000
 C5K  CBB  CAU  CAT  110.88  3.000
 C5K  CAV  CAU  CAT  109.96  3.000
 C5K  H36  CBB  H35  108.29  3.000
 C5K  H36  CBB  H34  107.49  3.000
 C5K  H35  CBB  H34  106.96  3.000
 C5K  H36  CBB  CAU  111.61  3.000
 C5K  H35  CBB  CAU  112.12  3.000
 C5K  H34  CBB  CAU  110.16  3.000
 C5K  H37  CAV  OAW  110.61  3.000
 C5K  H37  CAV  CAU  109.19  3.000
 C5K  OAW  CAV  CAU  111.12  3.000
 C5K  H37  CAV  CAQ  108.56  3.000
 C5K  CAU  CAV  CAQ  110.10  3.000
 C5K  OAW  CAV  CAQ  107.21  3.000
 C5K  CAX  OAW  CAV  118.89  3.000
 C5K  H38  CAX  CBE  110.35  3.000
 C5K  H38  CAX  OAY  103.84  3.000
 C5K  CBE  CAX  OAY  109.55  3.000
 C5K  H38  CAX  OAW  112.05  3.000
 C5K  CBE  CAX  OAW  107.57  3.000
 C5K  OAY  CAX  OAW  113.47  3.000
 C5K  CAZ  OAY  CAX  115.39  3.000
 C5K  H39  CAZ  CBA  106.29  3.000
 C5K  H39  CAZ  CBN  107.04  3.000
 C5K  CBA  CAZ  CBN  114.03  3.000
 C5K  H39  CAZ  OAY  111.24  3.000
 C5K  CBN  CAZ  OAY  104.88  3.000
 C5K  CBA  CAZ  OAY  113.28  3.000
 C5K  FBP  CBN  FBO  106.37  3.000
 C5K  FBP  CBN  FBQ  107.44  3.000
 C5K  FBO  CBN  FBQ  106.96  3.000
 C5K  FBP  CBN  CAZ  113.51  3.000
 C5K  FBQ  CBN  CAZ  111.39  3.000
 C5K  FBO  CBN  CAZ  110.81  3.000
 C5K  H40  CBA  CBC  108.21  3.000
 C5K  H40  CBA  OBB  111.34  3.000
 C5K  CBC  CBA  OBB  111.69  3.000
 C5K  H40  CBA  CAZ  107.35  3.000
 C5K  CBC  CBA  CAZ  107.76  3.000
 C5K  OBB  CBA  CAZ  110.32  3.000
 C5K  H41  OBB  CBA  107.59  3.000
 C5K  H42  CBC  CBE  109.28  3.000
 C5K  H42  CBC  OBD  110.86  3.000
 C5K  CBE  CBC  OBD  111.76  3.000
 C5K  H42  CBC  CBA  108.36  3.000
 C5K  CBE  CBC  CBA  109.45  3.000
 C5K  OBD  CBC  CBA  107.05  3.000
 C5K  H43  OBD  CBC  108.19  3.000
 C5K  H44  CBE  OBF  110.84  3.000
 C5K  H44  CBE  CBC  108.52  3.000
 C5K  OBF  CBE  CBC  108.39  3.000
 C5K  H44  CBE  CAX  107.19  3.000
 C5K  OBF  CBE  CAX  112.35  3.000
 C5K  CBC  CBE  CAX  109.48  3.000
 C5K  H45  OBF  CBE  108.87  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
 C5K  Var_01  CBL  CBM  CBH  CBI  -55.15  30.0  1
 C5K  Var_02  CBK  CBL  CBM  CBH   54.87  30.0  1
 C5K  Var_03  CBJ  CBK  CBL  CBM  -55.61  30.0  1
 C5K  Var_04  CBJ  CBI  CBH  CBM   55.80  30.0  1
 C5K  Var_05  CAT  CAS  CAR  CAQ   54.38  30.0  1
 C5K  Var_06  CAU  CAT  CAS  CAR  -55.90  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
 C5K  chir_01  C4   O4   C3   C5   positiv
 C5K  chir_02  C5   O5   C4   C6   negativ
 C5K  chir_03  C3   O3   C4   C2   negativ
 C5K  chir_04  CBJ  CBK  CBG  CBI  positiv
 C5K  chir_05  CAA  O3   CBG  CAB  negativ
 C5K  chir_06  C2   O2   C3   C1   positiv
 C5K  chir_07  C1   O1   O5   C2   positiv
 C5K  chir_08  CAQ  O1   CAV  CAR  negativ
 C5K  chir_09  CAU  CAT  CBB  CAV  positiv
 C5K  chir_10  CAV  OAW  CAQ  CAU  negativ
 C5K  chir_11  CAX  OAW  OAY  CBE  positiv
 C5K  chir_12  CAZ  OAY  CBN  CBA  negativ
 C5K  chir_13  CBA  OBB  CAZ  CBC  positiv
 C5K  chir_14  CBC  OBD  CBE  CBA  negativ
 C5K  chir_15  CBE  OBF  CBC  CAX  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
 C5K  plan-1  CAA  0.020
 C5K  plan-1  CAB  0.020
 C5K  plan-1  OAC  0.020
 C5K  plan-1  OAD  0.020

