# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun  4 11:45:05 2020
#   Inital geometry file: a 235 line input string
#   Ligand name: (1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-(morpholin-4-yl)ethoxy]phenyl}propyl (2S)-1-[(2S,3R)-2-cyclohexyl-3-hydroxybutanoyl]piperidine-2-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H]([C@@H](C)O)C3CCCCC3)c4cccc(OCCN5CCOCC5)c4)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
 5B8  5B8  '(1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-(morpholin-4-yl)ethoxy]phenyl}propyl (2S)-1-[(2S,3R)-2-cyclohexyl-3-hydroxybutanoyl]piperidine-2-carboxylate'  ligand  105  49  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5B8
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
 5B8  CAW  C  CH2   0  -0.425  -2.3660  -2.0391   1.3210
 5B8  CAO  C  CH2   0  -0.427  -3.3254  -0.9981   1.8882
 5B8  CAN  C  CH2   0  -0.431  -4.7078  -1.5844   2.1368
 5B8  CAP  C  CH2   0  -0.439  -5.2540  -2.1999   0.8570
 5B8  CAX  C  CH2   0  -0.431  -4.3022  -3.2423   0.2785
 5B8  CBS  C  CH1   0  -0.223  -2.9006  -2.6734   0.0333
 5B8  CBU  C  CH1   0  -0.398  -1.9345  -3.7539  -0.4875
 5B8  CBQ  C  CH1   0   0.053  -2.4543  -4.5242  -1.7231
 5B8  CAC  C  CH3   0  -0.679  -2.8015  -3.6756  -2.9314
 5B8  OAF  O  OH1   0  -0.668  -1.5020  -5.4830  -2.1483
 5B8  CBK  C  C     0   0.618  -0.5794  -3.1331  -0.7901
 5B8  OAE  O  O     0  -0.492  -0.5154  -2.1709  -1.5467
 5B8  N    N  NT    0  -0.462   0.5429  -3.5968  -0.1890
 5B8  CBA  C  CH2   0  -0.333   0.7019  -4.8760   0.4920
 5B8  CAR  C  CH2   0  -0.432   1.4432  -5.8774  -0.3873
 5B8  CAQ  C  CH2   0  -0.451   2.7579  -5.3062  -0.9045
 5B8  CB   C  CH2   0  -0.417   2.5510  -3.9389  -1.5501
 5B8  CA   C  CH1   0  -0.211   1.8397  -3.0308  -0.5553
 5B8  C    C  C     0   0.618   1.7900  -1.5768  -0.9990
 5B8  O    O  O     0  -0.452   2.1566  -1.1832  -2.0758
 5B8  OBI  O  O2    0  -0.466   1.4713  -0.7946   0.0264
 5B8  CBR  C  CH1   0  -0.058   1.3442   0.6242  -0.1647
 5B8  CAZ  C  CH2   0  -0.436   2.6438   1.3556   0.1631
 5B8  CAV  C  CH2   0  -0.517   3.8161   1.1362  -0.7956
 5B8  CBL  C  CR6   0   0.137   4.9744   2.0242  -0.4309
 5B8  CAM  C  CR16  0  -0.439   5.8548   1.6419   0.5876
 5B8  CAJ  C  CR16  0  -0.334   5.1756   3.2410  -1.0541
 5B8  CAK  C  CR16  0  -0.369   6.2330   4.0713  -0.6805
 5B8  CBO  C  CR6   0   0.291   7.1038   3.6928   0.3261
 5B8  OBE  O  O2    0  -0.466   8.1537   4.4195   0.7605
 5B8  CAA  C  CH3   0  -0.435   8.3940   5.6674   0.1455
 5B8  CBP  C  CR6   0   0.325   6.9094   2.4529   0.9701
 5B8  OBF  O  O2    0  -0.466   7.8016   2.1529   1.9343
 5B8  CAB  C  CH3   0  -0.436   7.6456   0.9346   2.6310
 5B8  CBN  C  CR6   0   0.173   0.2452   1.0891   0.7556
 5B8  CAL  C  CR16  0  -0.425  -0.8441   1.7629   0.2343
 5B8  CAI  C  CR16  0  -0.316   0.3382   0.8928   2.1348
 5B8  CAG  C  CR16  0  -0.225  -0.6445   1.4016   2.9629
 5B8  CAH  C  CR16  0  -0.386  -1.7345   2.0958   2.4479
 5B8  CBM  C  CR6   0   0.412  -1.8454   2.2603   1.0722
 5B8  OBH  O  O2    0  -0.471  -2.8772   2.8733   0.4605
 5B8  CAU  C  CH2   0  -0.207  -4.0177   3.2073   1.2291
 5B8  CBD  C  CH2   0  -0.298  -5.0865   3.7307   0.2954
 5B8  NBV  N  NT    0  -0.417  -5.5313   2.7669  -0.6900
 5B8  CBB  C  CH2   0  -0.304  -6.2845   3.4128  -1.7506
 5B8  CAS  C  CH2   0  -0.192  -6.7018   2.3952  -2.7939
 5B8  OBG  O  O2    0  -0.483  -7.4667   1.3561  -2.2235
 5B8  CAT  C  CH2   0  -0.187  -6.7467   0.7180  -1.1952
 5B8  CBC  C  CH2   0  -0.312  -6.3200   1.6934  -0.1137
 5B8  H1   H  HCH2  0   0.254  -1.3944  -1.5715   1.1430
 5B8  H2   H  HCH2  0   0.201  -2.2115  -2.8279   2.0683
 5B8  H3   H  HCH2  0   0.228  -2.9118  -0.5729   2.8042
 5B8  H4   H  HCH2  0   0.207  -3.4061  -0.1652   1.1811
 5B8  H5   H  HCH2  0   0.211  -4.6447  -2.3535   2.9143
 5B8  H6   H  HCH2  0   0.223  -5.3870  -0.8139   2.5122
 5B8  H7   H  HCH2  0   0.228  -6.2355  -2.6488   1.0269
 5B8  H8   H  HCH2  0   0.211  -5.3997  -1.4085   0.1134
 5B8  H9   H  HCH2  0   0.211  -4.2300  -4.0929   0.9675
 5B8  H10  H  HCH2  0   0.232  -4.7338  -3.6281  -0.6474
 5B8  H11  H  HCH1  0   0.221  -2.9823  -1.8807  -0.7184
 5B8  H12  H  HCH1  0   0.250  -1.8513  -4.4947   0.3126
 5B8  H13  H  HCH1  0   0.225  -3.3671  -5.0397  -1.4039
 5B8  H14  H  HCH3  0   0.234  -1.9242  -3.1981  -3.3626
 5B8  H15  H  HCH3  0   0.231  -3.2632  -4.3019  -3.6959
 5B8  H16  H  HCH3  0   0.227  -3.5176  -2.8942  -2.6791
 5B8  H17  H  HOH1  0   0.451  -1.4826  -6.1998  -1.5073
 5B8  H18  H  HCH2  0   0.250   1.2669  -4.6965   1.4112
 5B8  H19  H  HCH2  0   0.265  -0.2616  -5.2728   0.7961
 5B8  H20  H  HCH2  0   0.240   1.6178  -6.7902   0.1860
 5B8  H21  H  HCH2  0   0.227   0.8105  -6.1456  -1.2353
 5B8  H22  H  HCH2  0   0.222   3.4636  -5.2002  -0.0740
 5B8  H23  H  HCH2  0   0.243   3.2150  -5.9956  -1.6165
 5B8  H24  H  HCH2  0   0.244   3.5140  -3.5058  -1.8253
 5B8  H25  H  HCH2  0   0.234   1.9589  -4.0251  -2.4652
 5B8  H26  H  HCH1  0   0.277   2.4338  -3.0283   0.3681
 5B8  H27  H  HCH1  0   0.254   1.0607   0.8279  -1.2011
 5B8  H28  H  HCH2  0   0.248   2.4044   2.4226   0.1752
 5B8  H29  H  HCH2  0   0.239   2.9550   1.1051   1.1821
 5B8  H30  H  HCH2  0   0.242   4.1394   0.0942  -0.7711
 5B8  H31  H  HCH2  0   0.243   3.4972   1.3472  -1.8183
 5B8  H32  H  HCR6  0   0.271   5.6985   0.6858   1.0723
 5B8  H33  H  HCR6  0   0.243   4.5101   3.5629  -1.8462
 5B8  H34  H  HCR6  0   0.277   6.3583   5.0164  -1.1913
 5B8  H35  H  HCH3  0   0.226   8.6070   5.5648  -0.9221
 5B8  H36  H  HCH3  0   0.226   7.5528   6.3552   0.2690
 5B8  H37  H  HCH3  0   0.258   9.2664   6.0916   0.6367
 5B8  H38  H  HCH3  0   0.259   8.4566   0.8857   3.3534
 5B8  H39  H  HCH3  0   0.227   6.6936   0.8881   3.1669
 5B8  H40  H  HCH3  0   0.226   7.7155   0.0688   1.9670
 5B8  H41  H  HCR6  0   0.254  -0.9360   1.9065  -0.8362
 5B8  H42  H  HCR6  0   0.247   1.1741   0.3547   2.5628
 5B8  H43  H  HCR6  0   0.256  -0.5719   1.2599   4.0336
 5B8  H44  H  HCR6  0   0.276  -2.4855   2.4776   3.1259
 5B8  H45  H  HCH2  0   0.223  -4.3650   2.3330   1.7915
 5B8  H46  H  HCH2  0   0.239  -3.7847   3.9879   1.9620
 5B8  H47  H  HCH2  0   0.210  -5.9176   4.1016   0.9185
 5B8  H48  H  HCH2  0   0.246  -4.6897   4.6015  -0.2332
 5B8  H50  H  HCH2  0   0.197  -7.1816   3.9277  -1.3636
 5B8  H51  H  HCH2  0   0.244  -5.6585   4.1706  -2.2280
 5B8  H52  H  HCH2  0   0.237  -7.3157   2.8733  -3.5585
 5B8  H53  H  HCH2  0   0.201  -5.8058   1.9874  -3.2840
 5B8  H54  H  HCH2  0   0.239  -7.3936  -0.0510  -0.7698
 5B8  H55  H  HCH2  0   0.195  -5.8545   0.2207  -1.6046
 5B8  H56  H  HCH2  0   0.237  -5.7317   1.1410   0.6239
 5B8  H57  H  HCH2  0   0.202  -7.2122   2.0796   0.4102

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
 5B8  OBG  CAS  single    1.411  0.020  1.411
 5B8  OBG  CAT  single    1.408  0.020  1.408
 5B8  CAS  CBB  single    1.516  0.020  1.516
 5B8  CAT  CBC  single    1.518  0.020  1.518
 5B8  CBB  NBV  single    1.452  0.020  1.452
 5B8  CBC  NBV  single    1.451  0.020  1.451
 5B8  NBV  CBD  single    1.448  0.020  1.448
 5B8  CAH  CAG  aromatic  1.391  0.020  1.391
 5B8  CAH  CBM  aromatic  1.390  0.020  1.390
 5B8  CAG  CAI  aromatic  1.382  0.020  1.382
 5B8  CAU  OBH  single    1.415  0.020  1.415
 5B8  CAU  CBD  single    1.513  0.020  1.513
 5B8  OBH  CBM  single    1.347  0.020  1.347
 5B8  CBM  CAL  aromatic  1.397  0.020  1.397
 5B8  CAI  CBN  aromatic  1.396  0.020  1.396
 5B8  CAV  CBL  single    1.504  0.020  1.504
 5B8  CAV  CAZ  single    1.530  0.020  1.530
 5B8  CAL  CBN  aromatic  1.383  0.020  1.383
 5B8  CBN  CBR  single    1.507  0.020  1.507
 5B8  CAJ  CBL  aromatic  1.382  0.020  1.382
 5B8  CAJ  CAK  aromatic  1.395  0.020  1.395
 5B8  CBL  CAM  aromatic  1.399  0.020  1.399
 5B8  CAZ  CBR  single    1.527  0.020  1.527
 5B8  CAC  CBQ  single    1.517  0.020  1.517
 5B8  CAK  CBO  aromatic  1.384  0.020  1.384
 5B8  OAF  CBQ  single    1.417  0.020  1.417
 5B8  CAM  CBP  aromatic  1.384  0.020  1.384
 5B8  CBR  OBI  single    1.437  0.020  1.437
 5B8  CBQ  CBU  single    1.546  0.020  1.546
 5B8  CBO  CBP  aromatic  1.411  0.020  1.411
 5B8  CBO  OBE  single    1.349  0.020  1.349
 5B8  CBP  OBF  single    1.347  0.020  1.347
 5B8  CAB  OBF  single    1.412  0.020  1.412
 5B8  OBE  CAA  single    1.412  0.020  1.412
 5B8  OBI  C    single    1.328  0.020  1.328
 5B8  CBU  CBK  single    1.521  0.020  1.521
 5B8  CBU  CBS  single    1.540  0.020  1.540
 5B8  CBA  N    single    1.458  0.020  1.458
 5B8  CBA  CAR  single    1.525  0.020  1.525
 5B8  C    O    double    1.204  0.020  1.204
 5B8  C    CA   single    1.521  0.020  1.521
 5B8  CBK  N    single    1.355  0.020  1.355
 5B8  CBK  OAE  double    1.226  0.020  1.226
 5B8  CBS  CAW  single    1.532  0.020  1.532
 5B8  CBS  CAX  single    1.532  0.020  1.532
 5B8  N    CA   single    1.461  0.020  1.461
 5B8  CAW  CAO  single    1.525  0.020  1.525
 5B8  CAR  CAQ  single    1.524  0.020  1.524
 5B8  CA   CB   single    1.523  0.020  1.523
 5B8  CAO  CAN  single    1.522  0.020  1.522
 5B8  CAQ  CB   single    1.526  0.020  1.526
 5B8  CAX  CAP  single    1.526  0.020  1.526
 5B8  CAN  CAP  single    1.522  0.020  1.522
 5B8  CAW  H1   single    0.970  0.020  1.090
 5B8  CAW  H2   single    0.970  0.020  1.090
 5B8  CAO  H3   single    0.970  0.020  1.090
 5B8  CAO  H4   single    0.970  0.020  1.090
 5B8  CAN  H5   single    0.970  0.020  1.090
 5B8  CAN  H6   single    0.970  0.020  1.090
 5B8  CAP  H7   single    0.970  0.020  1.090
 5B8  CAP  H8   single    0.970  0.020  1.090
 5B8  CAX  H9   single    0.970  0.020  1.090
 5B8  CAX  H10  single    0.970  0.020  1.090
 5B8  CBS  H11  single    0.970  0.020  1.090
 5B8  CBU  H12  single    0.970  0.020  1.090
 5B8  CBQ  H13  single    0.970  0.020  1.090
 5B8  CAC  H14  single    0.970  0.020  1.090
 5B8  CAC  H15  single    0.970  0.020  1.090
 5B8  CAC  H16  single    0.970  0.020  1.090
 5B8  OAF  H17  single    0.850  0.020  0.980
 5B8  CBA  H18  single    0.970  0.020  1.090
 5B8  CBA  H19  single    0.970  0.020  1.090
 5B8  CAR  H20  single    0.970  0.020  1.090
 5B8  CAR  H21  single    0.970  0.020  1.090
 5B8  CAQ  H22  single    0.970  0.020  1.090
 5B8  CAQ  H23  single    0.970  0.020  1.090
 5B8  CB   H24  single    0.970  0.020  1.090
 5B8  CB   H25  single    0.970  0.020  1.090
 5B8  CA   H26  single    0.970  0.020  1.090
 5B8  CBR  H27  single    0.970  0.020  1.090
 5B8  CAZ  H28  single    0.970  0.020  1.090
 5B8  CAZ  H29  single    0.970  0.020  1.090
 5B8  CAV  H30  single    0.970  0.020  1.090
 5B8  CAV  H31  single    0.970  0.020  1.090
 5B8  CAM  H32  single    0.930  0.020  1.080
 5B8  CAJ  H33  single    0.930  0.020  1.080
 5B8  CAK  H34  single    0.930  0.020  1.080
 5B8  CAA  H35  single    0.970  0.020  1.090
 5B8  CAA  H36  single    0.970  0.020  1.090
 5B8  CAA  H37  single    0.970  0.020  1.090
 5B8  CAB  H38  single    0.970  0.020  1.090
 5B8  CAB  H39  single    0.970  0.020  1.090
 5B8  CAB  H40  single    0.970  0.020  1.090
 5B8  CAL  H41  single    0.930  0.020  1.080
 5B8  CAI  H42  single    0.930  0.020  1.080
 5B8  CAG  H43  single    0.930  0.020  1.080
 5B8  CAH  H44  single    0.930  0.020  1.080
 5B8  CAU  H45  single    0.970  0.020  1.090
 5B8  CAU  H46  single    0.970  0.020  1.090
 5B8  CBD  H47  single    0.970  0.020  1.090
 5B8  CBD  H48  single    0.970  0.020  1.090
 5B8  CBB  H50  single    0.970  0.020  1.090
 5B8  CBB  H51  single    0.970  0.020  1.090
 5B8  CAS  H52  single    0.970  0.020  1.090
 5B8  CAS  H53  single    0.970  0.020  1.090
 5B8  CAT  H54  single    0.970  0.020  1.090
 5B8  CAT  H55  single    0.970  0.020  1.090
 5B8  CBC  H56  single    0.970  0.020  1.090
 5B8  CBC  H57  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
 5B8  H2   CAW  H1   107.06  3.000
 5B8  H2   CAW  CBS  108.90  3.000
 5B8  H1   CAW  CBS  110.51  3.000
 5B8  H2   CAW  CAO  109.02  3.000
 5B8  H1   CAW  CAO  109.14  3.000
 5B8  CBS  CAW  CAO  112.07  3.000
 5B8  H4   CAO  H3   105.87  3.000
 5B8  H4   CAO  CAN  109.35  3.000
 5B8  H3   CAO  CAN  110.93  3.000
 5B8  H4   CAO  CAW  108.98  3.000
 5B8  H3   CAO  CAW  109.86  3.000
 5B8  CAN  CAO  CAW  111.67  3.000
 5B8  H6   CAN  H5   106.66  3.000
 5B8  H6   CAN  CAP  110.54  3.000
 5B8  H5   CAN  CAP  109.49  3.000
 5B8  H6   CAN  CAO  110.42  3.000
 5B8  H5   CAN  CAO  109.51  3.000
 5B8  CAP  CAN  CAO  110.15  3.000
 5B8  H8   CAP  H7   106.43  3.000
 5B8  H8   CAP  CAX  108.61  3.000
 5B8  H7   CAP  CAX  109.80  3.000
 5B8  H8   CAP  CAN  109.05  3.000
 5B8  H7   CAP  CAN  110.97  3.000
 5B8  CAX  CAP  CAN  111.80  3.000
 5B8  H10  CAX  H9   106.54  3.000
 5B8  H10  CAX  CBS  110.92  3.000
 5B8  H9   CAX  CBS  109.16  3.000
 5B8  H10  CAX  CAP  108.44  3.000
 5B8  H9   CAX  CAP  109.44  3.000
 5B8  CBS  CAX  CAP  112.19  3.000
 5B8  H11  CBS  CBU  108.81  3.000
 5B8  H11  CBS  CAX  108.07  3.000
 5B8  CBU  CBS  CAX  111.55  3.000
 5B8  H11  CBS  CAW  107.66  3.000
 5B8  CAX  CBS  CAW  109.78  3.000
 5B8  CBU  CBS  CAW  110.85  3.000
 5B8  H12  CBU  CBK  110.75  3.000
 5B8  H12  CBU  CBQ  105.83  3.000
 5B8  CBK  CBU  CBQ  110.11  3.000
 5B8  H12  CBU  CBS  106.00  3.000
 5B8  CBK  CBU  CBS  109.87  3.000
 5B8  CBQ  CBU  CBS  114.14  3.000
 5B8  H13  CBQ  OAF  109.20  3.000
 5B8  H13  CBQ  CAC  107.73  3.000
 5B8  OAF  CBQ  CAC  107.07  3.000
 5B8  H13  CBQ  CBU  106.35  3.000
 5B8  OAF  CBQ  CBU  110.56  3.000
 5B8  CAC  CBQ  CBU  115.78  3.000
 5B8  H16  CAC  H15  107.21  3.000
 5B8  H16  CAC  H14  107.88  3.000
 5B8  H15  CAC  H14  108.39  3.000
 5B8  H16  CAC  CBQ  111.55  3.000
 5B8  H15  CAC  CBQ  109.51  3.000
 5B8  H14  CAC  CBQ  112.12  3.000
 5B8  H17  OAF  CBQ  108.54  3.000
 5B8  N    CBK  OAE  119.95  3.000
 5B8  OAE  CBK  CBU  119.32  3.000
 5B8  N    CBK  CBU  120.67  3.000
 5B8  CA   N    CBA  111.11  3.000
 5B8  CA   N    CBK  119.42  3.000
 5B8  CBA  N    CBK  126.71  3.000
 5B8  H19  CBA  H18  106.45  3.000
 5B8  H19  CBA  CAR  110.67  3.000
 5B8  H18  CBA  CAR  109.95  3.000
 5B8  H19  CBA  N    110.79  3.000
 5B8  H18  CBA  N    107.75  3.000
 5B8  CAR  CBA  N    111.09  3.000
 5B8  H21  CAR  H20  107.18  3.000
 5B8  H21  CAR  CAQ  109.18  3.000
 5B8  H20  CAR  CAQ  110.71  3.000
 5B8  H21  CAR  CBA  109.12  3.000
 5B8  H20  CAR  CBA  108.89  3.000
 5B8  CAQ  CAR  CBA  111.65  3.000
 5B8  H23  CAQ  H22  106.62  3.000
 5B8  H23  CAQ  CB   110.29  3.000
 5B8  H22  CAQ  CB   108.75  3.000
 5B8  H23  CAQ  CAR  110.24  3.000
 5B8  H22  CAQ  CAR  109.57  3.000
 5B8  CB   CAQ  CAR  111.25  3.000
 5B8  H25  CB   H24  107.35  3.000
 5B8  H25  CB   CA   109.93  3.000
 5B8  H24  CB   CA   109.89  3.000
 5B8  H25  CB   CAQ  110.90  3.000
 5B8  H24  CB   CAQ  110.04  3.000
 5B8  CA   CB   CAQ  108.73  3.000
 5B8  H26  CA   C    105.12  3.000
 5B8  H26  CA   CB   107.34  3.000
 5B8  C    CA   CB   113.24  3.000
 5B8  H26  CA   N    105.68  3.000
 5B8  CB   CA   N    110.31  3.000
 5B8  C    CA   N    114.48  3.000
 5B8  OBI  C    O    124.82  3.000
 5B8  O    C    CA   124.31  3.000
 5B8  OBI  C    CA   110.21  3.000
 5B8  CBR  OBI  C    119.98  3.000
 5B8  H27  CBR  CBN  109.40  3.000
 5B8  H27  CBR  CAZ  109.57  3.000
 5B8  CBN  CBR  CAZ  109.99  3.000
 5B8  H27  CBR  OBI  109.44  3.000
 5B8  CAZ  CBR  OBI  111.65  3.000
 5B8  CBN  CBR  OBI  106.72  3.000
 5B8  H29  CAZ  H28  105.98  3.000
 5B8  H29  CAZ  CAV  109.43  3.000
 5B8  H28  CAZ  CAV  108.33  3.000
 5B8  H29  CAZ  CBR  109.41  3.000
 5B8  H28  CAZ  CBR  106.46  3.000
 5B8  CAV  CAZ  CBR  116.67  3.000
 5B8  H31  CAV  H30  106.98  3.000
 5B8  H31  CAV  CBL  109.75  3.000
 5B8  H30  CAV  CBL  109.27  3.000
 5B8  H31  CAV  CAZ  109.59  3.000
 5B8  H30  CAV  CAZ  110.47  3.000
 5B8  CBL  CAV  CAZ  110.69  3.000
 5B8  CAJ  CBL  CAM  118.50  3.000
 5B8  CAM  CBL  CAV  119.97  3.000
 5B8  CAJ  CBL  CAV  121.50  3.000
 5B8  H32  CAM  CBP  120.22  3.000
 5B8  H32  CAM  CBL  118.42  3.000
 5B8  CBP  CAM  CBL  121.36  3.000
 5B8  H33  CAJ  CAK  118.97  3.000
 5B8  H33  CAJ  CBL  120.13  3.000
 5B8  CAK  CAJ  CBL  120.90  3.000
 5B8  H34  CAK  CBO  120.64  3.000
 5B8  H34  CAK  CAJ  118.77  3.000
 5B8  CBO  CAK  CAJ  120.59  3.000
 5B8  CBP  CBO  OBE  115.71  3.000
 5B8  OBE  CBO  CAK  125.22  3.000
 5B8  CBP  CBO  CAK  119.07  3.000
 5B8  CAA  OBE  CBO  117.94  3.000
 5B8  H37  CAA  H36  108.72  3.000
 5B8  H37  CAA  H35  108.75  3.000
 5B8  H36  CAA  H35  108.61  3.000
 5B8  H37  CAA  OBE  106.54  3.000
 5B8  H36  CAA  OBE  112.07  3.000
 5B8  H35  CAA  OBE  112.05  3.000
 5B8  OBF  CBP  CBO  115.54  3.000
 5B8  OBF  CBP  CAM  124.87  3.000
 5B8  CBO  CBP  CAM  119.59  3.000
 5B8  CAB  OBF  CBP  118.16  3.000
 5B8  H40  CAB  H39  108.64  3.000
 5B8  H40  CAB  H38  108.68  3.000
 5B8  H39  CAB  H38  108.77  3.000
 5B8  H40  CAB  OBF  112.12  3.000
 5B8  H39  CAB  OBF  112.01  3.000
 5B8  H38  CAB  OBF  106.51  3.000
 5B8  CAI  CBN  CAL  119.56  3.000
 5B8  CAL  CBN  CBR  119.64  3.000
 5B8  CAI  CBN  CBR  120.75  3.000
 5B8  H41  CAL  CBM  118.97  3.000
 5B8  H41  CAL  CBN  120.24  3.000
 5B8  CBM  CAL  CBN  120.79  3.000
 5B8  H42  CAI  CAG  119.68  3.000
 5B8  H42  CAI  CBN  120.80  3.000
 5B8  CAG  CAI  CBN  119.52  3.000
 5B8  H43  CAG  CAH  118.95  3.000
 5B8  H43  CAG  CAI  119.79  3.000
 5B8  CAH  CAG  CAI  121.27  3.000
 5B8  H44  CAH  CBM  121.56  3.000
 5B8  H44  CAH  CAG  119.22  3.000
 5B8  CBM  CAH  CAG  119.21  3.000
 5B8  OBH  CBM  CAH  124.36  3.000
 5B8  OBH  CBM  CAL  116.02  3.000
 5B8  CAH  CBM  CAL  119.62  3.000
 5B8  CAU  OBH  CBM  118.56  3.000
 5B8  H46  CAU  H45  107.01  3.000
 5B8  H46  CAU  CBD  108.46  3.000
 5B8  H45  CAU  CBD  111.65  3.000
 5B8  H46  CAU  OBH  111.10  3.000
 5B8  H45  CAU  OBH  110.22  3.000
 5B8  CBD  CAU  OBH  108.41  3.000
 5B8  H48  CBD  H47  106.19  3.000
 5B8  H48  CBD  NBV  108.21  3.000
 5B8  H47  CBD  NBV  112.13  3.000
 5B8  H48  CBD  CAU  108.52  3.000
 5B8  H47  CBD  CAU  107.46  3.000
 5B8  NBV  CBD  CAU  114.00  3.000
 5B8  CBC  NBV  CBB  109.71  3.000
 5B8  CBC  NBV  CBD  112.88  3.000
 5B8  CBB  NBV  CBD  111.11  3.000
 5B8  H51  CBB  H50  107.17  3.000
 5B8  H51  CBB  CAS  108.81  3.000
 5B8  H50  CBB  CAS  109.30  3.000
 5B8  H51  CBB  NBV  109.30  3.000
 5B8  H50  CBB  NBV  111.89  3.000
 5B8  CAS  CBB  NBV  110.29  3.000
 5B8  H53  CAS  H52  107.98  3.000
 5B8  H53  CAS  OBG  110.42  3.000
 5B8  H52  CAS  OBG  107.52  3.000
 5B8  H53  CAS  CBB  109.35  3.000
 5B8  H52  CAS  CBB  110.06  3.000
 5B8  OBG  CAS  CBB  111.43  3.000
 5B8  CAT  OBG  CAS  110.60  3.000
 5B8  H55  CAT  H54  107.89  3.000
 5B8  H55  CAT  CBC  109.12  3.000
 5B8  H54  CAT  CBC  109.98  3.000
 5B8  H55  CAT  OBG  110.35  3.000
 5B8  H54  CAT  OBG  107.51  3.000
 5B8  CBC  CAT  OBG  111.89  3.000
 5B8  H57  CBC  H56  106.94  3.000
 5B8  H57  CBC  CAT  109.61  3.000
 5B8  H56  CBC  CAT  107.90  3.000
 5B8  H57  CBC  NBV  111.64  3.000
 5B8  H56  CBC  NBV  110.44  3.000
 5B8  CAT  CBC  NBV  110.19  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
 5B8  CONST_01  CBO  CAK  CAJ  CBL     0.00   0.0  0
 5B8  CONST_02  CBO  CBP  CAM  CBL     0.00   0.0  0
 5B8  CONST_03  CAK  CAJ  CBL  CAM     0.00   0.0  0
 5B8  CONST_04  CAK  CBO  CBP  CAM     0.00   0.0  0
 5B8  CONST_05  CBP  CAM  CBL  CAJ     0.00   0.0  0
 5B8  CONST_06  CBP  CBO  CAK  CAJ     0.00   0.0  0
 5B8  CONST_07  CAH  CAG  CAI  CBN     0.00   0.0  0
 5B8  CONST_08  CAH  CBM  CAL  CBN     0.00   0.0  0
 5B8  CONST_09  CAG  CAH  CBM  CAL     0.00   0.0  0
 5B8  CONST_10  CAG  CAI  CBN  CAL     0.00   0.0  0
 5B8  CONST_11  CBM  CAH  CAG  CAI     0.00   0.0  0
 5B8  CONST_12  CBM  CAL  CBN  CAI     0.00   0.0  0
 5B8  CONST_13  CAG  CAI  CBN  CBR   180.00   0.0  0
 5B8  CONST_14  CBM  CAL  CBN  CBR   180.00   0.0  0
 5B8  CONST_15  CAK  CAJ  CBL  CAV   180.00   0.0  0
 5B8  CONST_16  CBP  CAM  CBL  CAV   180.00   0.0  0
 5B8  CONST_17  OBF  CBP  CAM  CBL   180.00   0.0  0
 5B8  CONST_18  OBE  CBO  CBP  CAM   180.00   0.0  0
 5B8  CONST_19  OBE  CBO  CAK  CAJ   180.00   0.0  0
 5B8  CONST_20  OBF  CBP  CBO  CAK   180.00   0.0  0
 5B8  CONST_21  OBH  CBM  CAL  CBN   180.00   0.0  0
 5B8  CONST_22  OBH  CBM  CAH  CAG   180.00   0.0  0
 5B8  CONST_23  H34  CAK  CAJ  CBL   180.00   0.0  0
 5B8  CONST_24  H33  CAJ  CBL  CAM   180.00   0.0  0
 5B8  CONST_25  H32  CAM  CBL  CAJ   180.00   0.0  0
 5B8  CONST_26  H43  CAG  CAI  CBN   180.00   0.0  0
 5B8  CONST_27  H44  CAH  CBM  CAL   180.00   0.0  0
 5B8  CONST_28  H42  CAI  CBN  CAL   180.00   0.0  0
 5B8  CONST_29  H41  CAL  CBN  CAI   180.00   0.0  0
 5B8  CONST_31  CA   N    CBK  CBU   180.00   0.0  0
 5B8  CONST_32  CBA  N    CBK  OAE   180.00   0.0  0
 5B8  CONST_33  CA   N    CBK  OAE     0.00   0.0  0
 5B8  Var_01    CAP  CAN  CAO  CAW   -55.81  30.0  1
 5B8  Var_02    CAX  CAP  CAN  CAO    55.53  30.0  1
 5B8  Var_03    CBS  CAW  CAO  CAN    56.30  30.0  1
 5B8  Var_04    CBS  CAX  CAP  CAN   -55.72  30.0  1
 5B8  Var_05    CAQ  CAR  CBA  N      52.65  30.0  1
 5B8  Var_06    CB   CAQ  CAR  CBA   -51.10  30.0  1
 5B8  Var_07    CA   N    CBA  CAR   -58.79  30.0  1
 5B8  Var_08    CA   CB   CAQ  CAR    54.11  30.0  1
 5B8  Var_09    OBG  CAS  CBB  NBV    57.56  30.0  1
 5B8  Var_10    OBG  CAT  CBC  NBV   -56.87  30.0  1
 5B8  Var_11    CAT  CBC  NBV  CBB    55.79  30.0  1
 5B8  Var_12    CBC  CAT  OBG  CAS    57.33  30.0  1
 5B8  Var_13    CBC  NBV  CBB  CAS   -56.32  30.0  1
 5B8  Var_14    CAJ  CBL  CAV  CAZ   -95.99  30.0  2
 5B8  Var_15    CBP  CBO  OBE  CAA   179.83  30.0  2
 5B8  Var_16    CBB  NBV  CBD  CAU  -165.36  30.0  2
 5B8  Var_17    CBL  CAV  CAZ  CBR   174.09  30.0  1
 5B8  Var_18    CBD  CAU  OBH  CBM  -173.49  30.0  1
 5B8  Var_19    NBV  CBD  CAU  OBH    61.96  30.0  3
 5B8  Var_20    H35  CAA  OBE  CBO   -61.61  30.0  3
 5B8  Var_21    H38  CAB  OBF  CBP   179.94  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
 5B8  chir_01  CBS  CBU  CAW  CAX  positiv
 5B8  chir_02  CBU  CBS  CBK  CBQ  positiv
 5B8  chir_03  CBQ  OAF  CBU  CAC  negativ
 5B8  chir_04  CA   N    CB   C    negativ
 5B8  chir_05  CBR  OBI  CAZ  CBN  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
 5B8  plan-1  CAV  0.020
 5B8  plan-1  CBL  0.020
 5B8  plan-1  CAM  0.020
 5B8  plan-1  CAJ  0.020
 5B8  plan-1  CAK  0.020
 5B8  plan-1  CBO  0.020
 5B8  plan-1  OBE  0.020
 5B8  plan-1  CBP  0.020
 5B8  plan-1  OBF  0.020
 5B8  plan-1  H32  0.020
 5B8  plan-1  H33  0.020
 5B8  plan-1  H34  0.020
 5B8  plan-2  CBR  0.020
 5B8  plan-2  CBN  0.020
 5B8  plan-2  CAL  0.020
 5B8  plan-2  CAI  0.020
 5B8  plan-2  CAG  0.020
 5B8  plan-2  CAH  0.020
 5B8  plan-2  CBM  0.020
 5B8  plan-2  OBH  0.020
 5B8  plan-2  H41  0.020
 5B8  plan-2  H42  0.020
 5B8  plan-2  H43  0.020
 5B8  plan-2  H44  0.020
 5B8  plan-3  CA   0.020
 5B8  plan-3  C    0.020
 5B8  plan-3  O    0.020
 5B8  plan-3  OBI  0.020
 5B8  plan-4  CBU  0.020
 5B8  plan-4  CBK  0.020
 5B8  plan-4  OAE  0.020
 5B8  plan-4  N    0.020
 5B8  plan-4  CBA  0.020
 5B8  plan-4  CA   0.020

