# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 26 00:28:08 2020
#   Inital geometry file: a 214 line input string
#   Ligand name: [(1R)-2-cyclobutyl-1-({[(1R,2S,5S)-3-(N-{[(1S)-2,2-dimethyl-1-{[methyl(methylsulfonyl)amino]methyl}propyl]carbamoyl}-3-methyl-L-valyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hex-2-yl]carbonyl}amino)ethyl]boronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC3CCC3)B(O)O)C2(C)C)C(C)(C)C)C(C)(C)C)[S](C)(=O)=O
#
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
 BE8  BE8  '[(1R)-2-cyclobutyl-1-({[(1R,2S,5S)-3-(N-{[(1S)-2,2-dimethyl-1-{[methyl(methylsulfonyl)amino]methyl}propyl]carbamoyl}-3-methyl-L-valyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hex-2-yl]carbonyl}amino)ethyl]boronic acid'  ligand  97  43  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BE8
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
 BE8  C1    C  C     0   0.757  -2.8137   0.3103   0.1451
 BE8  C6    C  CT    0  -0.084  -5.0282   1.7484  -2.1533
 BE8  C7    C  CH3   0  -0.639  -4.0748   2.8775  -1.7560
 BE8  C8    C  CH3   0  -0.658  -6.4527   2.3090  -2.2065
 BE8  C9    C  CH3   0  -0.666  -4.6327   1.2295  -3.5373
 BE8  C11   C  CH3   0  -0.532  -4.9524  -2.6481  -0.3605
 BE8  O2    O  O     0  -0.534  -3.1266   1.0368   1.0826
 BE8  C4    C  CH1   0  -0.050  -4.9458   0.6309  -1.0816
 BE8  C15   C  CH3   0  -0.814  -5.6412  -0.9572   2.3578
 BE8  C5    C  CH2   0  -0.299  -5.9136  -0.5300  -1.3373
 BE8  N3    N  NH1   0  -0.684  -3.6073   0.1072  -0.9385
 BE8  N10   N  N     0  -0.581  -5.9232  -1.5656  -0.3119
 BE8  S12   S  S     0   1.349  -6.7924  -1.3723   1.0669
 BE8  O13   O  OS    0  -0.672  -7.3751  -2.6585   1.4278
 BE8  O14   O  OS    0  -0.668  -7.6796  -0.2346   0.8614
 BE8  N16   N  NH1   0  -0.687  -1.6442  -0.3870   0.1111
 BE8  C17   C  CH1   0  -0.163  -0.6234  -0.2744   1.1226
 BE8  C18   C  CT    0  -0.084  -0.4750  -1.5663   1.9738
 BE8  C19   C  CH3   0  -0.651  -0.1638  -2.7998   1.1253
 BE8  C20   C  CH3   0  -0.671   0.6308  -1.3684   3.0103
 BE8  C21   C  CH3   0  -0.647  -1.7997  -1.7929   2.7052
 BE8  C22   C  C     0   0.586   0.6657   0.1295   0.4108
 BE8  O23   O  O     0  -0.494   1.0727  -0.5163  -0.5486
 BE8  N24   N  NR5   0  -0.480   1.3187   1.2249   0.8295
 BE8  C25   C  CH2   0  -0.290   0.9872   2.0768   1.9698
 BE8  C26   C  CR15  0  -0.183   2.5501   1.5992   0.1559
 BE8  C27   C  CR15  0  -0.276   2.9518   2.9115   0.7959
 BE8  C28   C  CR15  0  -0.262   1.9829   3.2046   1.9038
 BE8  C29   C  CT    0  -0.001   2.0142   4.0812   0.6833
 BE8  C30   C  CH3   0  -0.659   2.6499   5.4401   0.8700
 BE8  C31   C  CH3   0  -0.681   0.8791   4.0958  -0.3130
 BE8  C32   C  C     0   0.589   3.6297   0.5560   0.4061
 BE8  O33   O  O     0  -0.488   3.7834   0.0461   1.5099
 BE8  N34   N  NH1   0  -0.647   4.4447   0.2932  -0.6175
 BE8  C35   C  CH1   0  -0.277   5.4849  -0.7146  -0.4838
 BE8  B36   B  B     0   0.523   6.2218  -0.5435   0.9252
 BE8  C37   C  CH2   0  -0.491   6.4749  -0.5832  -1.6440
 BE8  C38   C  C     0  -0.253   7.5257  -1.6742  -1.6405
 BE8  C39   C  C     0  -0.429   8.4051  -1.8448  -2.8957
 BE8  C40   C  C     0  -0.443   7.0698  -3.1389  -1.8177
 BE8  C41   C  C     0  -0.452   8.3014  -3.3708  -2.7129
 BE8  O42   O  OH1   0  -0.622   6.7528   0.6525   1.3113
 BE8  O43   O  OH1   0  -0.612   6.5340  -1.5974   1.7299
 BE8  H7    H  HCH3  0   0.224  -4.3179   3.2778  -0.7695
 BE8  H7A   H  HCH3  0   0.226  -3.0375   2.5412  -1.7340
 BE8  H7B   H  HCH3  0   0.227  -4.1366   3.6964  -2.4757
 BE8  H8    H  HCH3  0   0.235  -6.4842   3.1960  -2.8420
 BE8  H8A   H  HCH3  0   0.228  -7.1665   1.5957  -2.6213
 BE8  H8B   H  HCH3  0   0.229  -6.8065   2.5986  -1.2143
 BE8  H9    H  HCH3  0   0.237  -4.6876   2.0360  -4.2702
 BE8  H9A   H  HCH3  0   0.225  -3.6082   0.8524  -3.5521
 BE8  H9B   H  HCH3  0   0.230  -5.2898   0.4316  -3.8882
 BE8  H11   H  HCH3  0   0.232  -3.9981  -2.3945   0.1060
 BE8  H11A  H  HCH3  0   0.265  -5.3471  -3.5433   0.1151
 BE8  H11B  H  HCH3  0   0.265  -4.7601  -2.8908  -1.4036
 BE8  H4    H  HCH1  0   0.252  -5.2137   1.0899  -0.1281
 BE8  H15   H  HCH3  0   0.293  -5.1313  -0.0274   2.1211
 BE8  H15A  H  HCH3  0   0.306  -6.2104  -0.8516   3.2803
 BE8  H15B  H  HCH3  0   0.282  -4.9144  -1.7585   2.4753
 BE8  H5    H  HCH2  0   0.278  -6.9241  -0.1529  -1.4708
 BE8  H5A   H  HCH2  0   0.260  -5.6579  -1.0379  -2.2696
 BE8  HN3   H  HNH1  0   0.386  -3.2530  -0.4589  -1.6936
 BE8  HN16  H  HNH1  0   0.390  -1.4179  -0.9358  -0.7031
 BE8  H17   H  HCH1  0   0.275  -0.9407   0.5119   1.8064
 BE8  H19   H  HCH3  0   0.237   0.8185  -2.7487   0.6585
 BE8  H19A  H  HCH3  0   0.227  -0.1796  -3.6900   1.7574
 BE8  H19B  H  HCH3  0   0.218  -0.9067  -2.9514   0.3397
 BE8  H20   H  HCH3  0   0.226   0.4004  -0.5424   3.6865
 BE8  H20A  H  HCH3  0   0.237   0.7320  -2.2660   3.6229
 BE8  H20B  H  HCH3  0   0.244   1.6036  -1.1702   2.5564
 BE8  H21   H  HCH3  0   0.225  -2.6215  -1.9458   2.0042
 BE8  H21A  H  HCH3  0   0.233  -1.7372  -2.6804   3.3374
 BE8  H21B  H  HCH3  0   0.228  -2.0574  -0.9455   3.3433
 BE8  H25   H  HCH2  0   0.254  -0.0450   2.4293   1.9048
 BE8  H25A  H  HCH2  0   0.266   1.0997   1.5387   2.9123
 BE8  H26   H  HCR5  0   0.282   2.3727   1.7073  -0.9193
 BE8  H27   H  HCR5  0   0.272   4.0126   3.1057   0.9074
 BE8  H28   H  HCR5  0   0.269   2.3219   3.6105   2.8490
 BE8  H30   H  HCH3  0   0.231   3.0408   5.8191  -0.0763
 BE8  H30A  H  HCH3  0   0.231   1.9174   6.1602   1.2400
 BE8  H30B  H  HCH3  0   0.230   3.4766   5.4124   1.5813
 BE8  H31   H  HCH3  0   0.233   0.3875   3.1323  -0.4390
 BE8  H31A  H  HCH3  0   0.237   0.1143   4.8094  -0.0009
 BE8  H31B  H  HCH3  0   0.236   1.2398   4.4101  -1.2941
 BE8  HN34  H  HNH1  0   0.399   4.1956   0.6178  -1.5396
 BE8  H35   H  HCH1  0   0.252   5.0207  -1.7092  -0.5516
 BE8  H37   H  HCH2  0   0.233   5.9257  -0.6310  -2.5921
 BE8  H37A  H  HCH2  0   0.236   6.9587   0.3992  -1.6208
 BE8  H38   H  H     0   0.247   8.1690  -1.5895  -0.7586
 BE8  H39   H  H     0   0.220   7.8811  -1.5089  -3.7934
 BE8  H39A  H  H     0   0.229   9.3981  -1.3943  -2.8853
 BE8  H40   H  H     0   0.228   6.9656  -3.7567  -0.9247
 BE8  H40A  H  H     0   0.223   6.1400  -3.1961  -2.3895
 BE8  H41   H  H     0   0.227   8.1698  -3.9822  -3.6055
 BE8  H41A  H  H     0   0.226   9.1441  -3.7670  -2.1447
 BE8  HO42  H  HOH1  0   0.467   6.5554   1.3707   0.7028
 BE8  HO43  H  HOH1  0   0.473   6.1475  -2.4246   1.4304

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
 BE8  N16  C1    single  1.362  0.020  1.362
 BE8  C1   N3    single  1.358  0.020  1.358
 BE8  C1   O2    double  1.227  0.020  1.227
 BE8  C4   C6    single  1.551  0.020  1.551
 BE8  C6   C8    single  1.532  0.020  1.532
 BE8  C6   C7    single  1.530  0.020  1.530
 BE8  C6   C9    single  1.530  0.020  1.530
 BE8  C7   H7    single  0.970  0.020  1.090
 BE8  C7   H7A   single  0.970  0.020  1.090
 BE8  C7   H7B   single  0.970  0.020  1.090
 BE8  C8   H8    single  0.970  0.020  1.090
 BE8  C8   H8A   single  0.970  0.020  1.090
 BE8  C8   H8B   single  0.970  0.020  1.090
 BE8  C9   H9    single  0.970  0.020  1.090
 BE8  C9   H9A   single  0.970  0.020  1.090
 BE8  C9   H9B   single  0.970  0.020  1.090
 BE8  C11  N10   single  1.455  0.020  1.455
 BE8  C11  H11   single  0.970  0.020  1.090
 BE8  C11  H11A  single  0.970  0.020  1.090
 BE8  C11  H11B  single  0.970  0.020  1.090
 BE8  C5   C4    single  1.533  0.020  1.533
 BE8  N3   C4    single  1.444  0.020  1.444
 BE8  C4   H4    single  0.970  0.020  1.090
 BE8  C15  S12   single  1.779  0.020  1.779
 BE8  C15  H15   single  0.970  0.020  1.090
 BE8  C15  H15A  single  0.970  0.020  1.090
 BE8  C15  H15B  single  0.970  0.020  1.090
 BE8  N10  C5    single  1.457  0.020  1.457
 BE8  C5   H5    single  0.970  0.020  1.090
 BE8  C5   H5A   single  0.970  0.020  1.090
 BE8  N3   HN3   single  0.860  0.020  1.020
 BE8  S12  N10   single  1.641  0.020  1.641
 BE8  O14  S12   double  1.457  0.020  1.457
 BE8  S12  O13   double  1.457  0.020  1.457
 BE8  C17  N16   single  1.442  0.020  1.442
 BE8  N16  HN16  single  0.860  0.020  1.020
 BE8  C18  C17   single  1.554  0.020  1.554
 BE8  C17  C22   single  1.527  0.020  1.527
 BE8  C17  H17   single  0.970  0.020  1.090
 BE8  C20  C18   single  1.528  0.020  1.528
 BE8  C21  C18   single  1.530  0.020  1.530
 BE8  C18  C19   single  1.529  0.020  1.529
 BE8  C19  H19   single  0.970  0.020  1.090
 BE8  C19  H19A  single  0.970  0.020  1.090
 BE8  C19  H19B  single  0.970  0.020  1.090
 BE8  C20  H20   single  0.970  0.020  1.090
 BE8  C20  H20A  single  0.970  0.020  1.090
 BE8  C20  H20B  single  0.970  0.020  1.090
 BE8  C21  H21   single  0.970  0.020  1.090
 BE8  C21  H21A  single  0.970  0.020  1.090
 BE8  C21  H21B  single  0.970  0.020  1.090
 BE8  C22  O23   double  1.226  0.020  1.226
 BE8  C22  N24   single  1.342  0.020  1.342
 BE8  N24  C25   single  1.461  0.020  1.461
 BE8  N24  C26   single  1.453  0.020  1.453
 BE8  C25  C28   single  1.506  0.020  1.506
 BE8  C25  H25   single  0.970  0.020  1.090
 BE8  C25  H25A  single  0.970  0.020  1.090
 BE8  C32  C26   single  1.522  0.020  1.522
 BE8  C26  C27   single  1.514  0.020  1.514
 BE8  C26  H26   single  0.970  0.020  1.090
 BE8  C28  C27   single  1.501  0.020  1.501
 BE8  C27  C29   single  1.503  0.020  1.503
 BE8  C27  H27   single  0.970  0.020  1.090
 BE8  C28  C29   single  1.503  0.020  1.503
 BE8  C28  H28   single  0.970  0.020  1.090
 BE8  C31  C29   single  1.510  0.020  1.510
 BE8  C29  C30   single  1.512  0.020  1.512
 BE8  C30  H30   single  0.970  0.020  1.090
 BE8  C30  H30A  single  0.970  0.020  1.090
 BE8  C30  H30B  single  0.970  0.020  1.090
 BE8  C31  H31   single  0.970  0.020  1.090
 BE8  C31  H31A  single  0.970  0.020  1.090
 BE8  C31  H31B  single  0.970  0.020  1.090
 BE8  O33  C32   double  1.226  0.020  1.226
 BE8  C32  N34   single  1.335  0.020  1.335
 BE8  C35  N34   single  1.454  0.020  1.454
 BE8  N34  HN34  single  0.860  0.020  1.020
 BE8  C37  C35   single  1.531  0.020  1.531
 BE8  C35  B36   single  1.599  0.020  1.599
 BE8  C35  H35   single  0.970  0.020  1.090
 BE8  O42  B36   single  1.364  0.020  1.364
 BE8  B36  O43   single  1.362  0.020  1.362
 BE8  C38  C37   single  1.515  0.020  1.515
 BE8  C37  H37   single  0.970  0.020  1.090
 BE8  C37  H37A  single  0.970  0.020  1.090
 BE8  C39  C38   single  1.542  0.020  1.542
 BE8  C40  C38   single  1.544  0.020  1.544
 BE8  C38  H38   single  0.970  0.020  1.090
 BE8  C41  C39   single  1.540  0.020  1.540
 BE8  C39  H39   single  0.970  0.020  1.090
 BE8  C39  H39A  single  0.970  0.020  1.090
 BE8  C41  C40   single  1.540  0.020  1.540
 BE8  C40  H40   single  0.970  0.020  1.090
 BE8  C40  H40A  single  0.970  0.020  1.090
 BE8  C41  H41   single  0.970  0.020  1.090
 BE8  C41  H41A  single  0.970  0.020  1.090
 BE8  O42  HO42  single  0.850  0.020  0.980
 BE8  O43  HO43  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
 BE8  N16   C1   N3    113.90  3.000
 BE8  N3    C1   O2    123.31  3.000
 BE8  N16   C1   O2    122.77  3.000
 BE8  C4    C6   C9    111.53  3.000
 BE8  C9    C6   C8    109.46  3.000
 BE8  C4    C6   C8    109.71  3.000
 BE8  C9    C6   C7    108.91  3.000
 BE8  C8    C6   C7    108.57  3.000
 BE8  C4    C6   C7    108.61  3.000
 BE8  H7B   C7   H7A   107.36  3.000
 BE8  H7B   C7   H7    107.93  3.000
 BE8  H7A   C7   H7    107.85  3.000
 BE8  H7B   C7   C6    110.30  3.000
 BE8  H7A   C7   C6    111.73  3.000
 BE8  H7    C7   C6    111.48  3.000
 BE8  H8B   C8   H8A   107.86  3.000
 BE8  H8B   C8   H8    107.70  3.000
 BE8  H8A   C8   H8    106.92  3.000
 BE8  H8B   C8   C6    111.51  3.000
 BE8  H8A   C8   C6    112.48  3.000
 BE8  H8    C8   C6    110.15  3.000
 BE8  H9B   C9   H9A   107.95  3.000
 BE8  H9B   C9   H9    107.10  3.000
 BE8  H9A   C9   H9    107.06  3.000
 BE8  H9B   C9   C6    112.53  3.000
 BE8  H9A   C9   C6    111.84  3.000
 BE8  H9    C9   C6    110.11  3.000
 BE8  H11B  C11  H11A  107.44  3.000
 BE8  H11B  C11  H11   107.87  3.000
 BE8  H11A  C11  H11   108.75  3.000
 BE8  H11B  C11  N10   108.41  3.000
 BE8  H11A  C11  N10   110.83  3.000
 BE8  H11   C11  N10   113.33  3.000
 BE8  H4    C4   N3    107.06  3.000
 BE8  H4    C4   C5    108.01  3.000
 BE8  N3    C4   C5    109.09  3.000
 BE8  H4    C4   C6    106.72  3.000
 BE8  N3    C4   C6    112.28  3.000
 BE8  C5    C4   C6    113.39  3.000
 BE8  H15B  C15  H15A  109.21  3.000
 BE8  H15B  C15  H15   109.89  3.000
 BE8  H15A  C15  H15   110.30  3.000
 BE8  H15B  C15  S12   109.80  3.000
 BE8  H15A  C15  S12   107.41  3.000
 BE8  H15   C15  S12   110.20  3.000
 BE8  H5A   C5   H5    105.91  3.000
 BE8  H5A   C5   N10   105.76  3.000
 BE8  H5    C5   N10   109.08  3.000
 BE8  H5A   C5   C4    110.29  3.000
 BE8  H5    C5   C4    110.17  3.000
 BE8  N10   C5   C4    115.15  3.000
 BE8  HN3   N3   C4    117.07  3.000
 BE8  HN3   N3   C1    118.43  3.000
 BE8  C4    N3   C1    124.48  3.000
 BE8  S12   N10  C5    120.72  3.000
 BE8  S12   N10  C11   117.97  3.000
 BE8  C5    N10  C11   120.06  3.000
 BE8  O14   S12  O13   118.72  3.000
 BE8  O13   S12  N10   108.41  3.000
 BE8  O14   S12  N10   107.21  3.000
 BE8  O13   S12  C15   106.56  3.000
 BE8  O14   S12  C15   108.31  3.000
 BE8  N10   S12  C15   107.12  3.000
 BE8  HN16  N16  C17   116.77  3.000
 BE8  HN16  N16  C1    119.47  3.000
 BE8  C17   N16  C1    123.41  3.000
 BE8  H17   C17  C22   110.34  3.000
 BE8  H17   C17  C18   106.50  3.000
 BE8  C22   C17  C18   113.24  3.000
 BE8  H17   C17  N16   106.89  3.000
 BE8  C22   C17  N16   106.94  3.000
 BE8  C18   C17  N16   112.77  3.000
 BE8  C21   C18  C20   108.75  3.000
 BE8  C21   C18  C19   108.78  3.000
 BE8  C20   C18  C19   109.48  3.000
 BE8  C19   C18  C17   112.71  3.000
 BE8  C21   C18  C17   107.59  3.000
 BE8  C20   C18  C17   109.44  3.000
 BE8  H19B  C19  H19A  107.07  3.000
 BE8  H19B  C19  H19   108.18  3.000
 BE8  H19A  C19  H19   107.43  3.000
 BE8  H19B  C19  C18   111.88  3.000
 BE8  H19A  C19  C18   109.48  3.000
 BE8  H19   C19  C18   112.56  3.000
 BE8  H20B  C20  H20A  107.46  3.000
 BE8  H20B  C20  H20   107.95  3.000
 BE8  H20A  C20  H20   107.10  3.000
 BE8  H20B  C20  C18   112.72  3.000
 BE8  H20A  C20  C18   109.96  3.000
 BE8  H20   C20  C18   111.42  3.000
 BE8  H21B  C21  H21A  107.83  3.000
 BE8  H21B  C21  H21   107.85  3.000
 BE8  H21A  C21  H21   107.53  3.000
 BE8  H21B  C21  C18   111.65  3.000
 BE8  H21A  C21  C18   110.35  3.000
 BE8  H21   C21  C18   111.46  3.000
 BE8  N24   C22  O23   120.83  3.000
 BE8  N24   C22  C17   118.76  3.000
 BE8  O23   C22  C17   120.38  3.000
 BE8  C26   N24  C25   113.82  3.000
 BE8  C26   N24  C22   118.56  3.000
 BE8  C25   N24  C22   127.50  3.000
 BE8  H25A  C25  H25   107.93  3.000
 BE8  H25A  C25  C28   109.82  3.000
 BE8  H25   C25  C28   112.36  3.000
 BE8  H25A  C25  N24   111.29  3.000
 BE8  H25   C25  N24   110.85  3.000
 BE8  C28   C25  N24   104.62  3.000
 BE8  H26   C26  C32   110.12  3.000
 BE8  H26   C26  C27   111.86  3.000
 BE8  C32   C26  C27   109.65  3.000
 BE8  H26   C26  N24   110.08  3.000
 BE8  C27   C26  N24   104.61  3.000
 BE8  C32   C26  N24   110.40  3.000
 BE8  H27   C27  C29   118.59  3.000
 BE8  H27   C27  C28   121.38  3.000
 BE8  C29   C27  C28    60.04  3.000
 BE8  H27   C27  C26   117.28  3.000
 BE8  C29   C27  C26   118.50  3.000
 BE8  C28   C27  C26   108.06  3.000
 BE8  H28   C28  C29   118.92  3.000
 BE8  H28   C28  C27   121.03  3.000
 BE8  C29   C28  C27    60.06  3.000
 BE8  H28   C28  C25   116.70  3.000
 BE8  C29   C28  C25   119.09  3.000
 BE8  C27   C28  C25   108.24  3.000
 BE8  C31   C29  C30   112.88  3.000
 BE8  C30   C29  C28   115.64  3.000
 BE8  C31   C29  C28   121.71  3.000
 BE8  C30   C29  C27   115.34  3.000
 BE8  C31   C29  C27   121.71  3.000
 BE8  C28   C29  C27    59.89  3.000
 BE8  H30B  C30  H30A  107.71  3.000
 BE8  H30B  C30  H30   107.62  3.000
 BE8  H30A  C30  H30   107.75  3.000
 BE8  H30B  C30  C29   112.11  3.000
 BE8  H30A  C30  C29   110.65  3.000
 BE8  H30   C30  C29   110.83  3.000
 BE8  H31B  C31  H31A  107.47  3.000
 BE8  H31B  C31  H31   107.45  3.000
 BE8  H31A  C31  H31   107.16  3.000
 BE8  H31B  C31  C29   110.33  3.000
 BE8  H31A  C31  C29   110.14  3.000
 BE8  H31   C31  C29   114.03  3.000
 BE8  N34   C32  O33   122.16  3.000
 BE8  N34   C32  C26   116.24  3.000
 BE8  O33   C32  C26   121.48  3.000
 BE8  HN34  N34  C35   118.93  3.000
 BE8  HN34  N34  C32   119.13  3.000
 BE8  C35   N34  C32   120.18  3.000
 BE8  H35   C35  C37   107.69  3.000
 BE8  H35   C35  B36   110.22  3.000
 BE8  C37   C35  B36   111.13  3.000
 BE8  H35   C35  N34   108.61  3.000
 BE8  B36   C35  N34   109.65  3.000
 BE8  C37   C35  N34   109.47  3.000
 BE8  O43   B36  O42   114.95  3.000
 BE8  O43   B36  C35   122.90  3.000
 BE8  O42   B36  C35   121.50  3.000
 BE8  H37A  C37  H37   106.18  3.000
 BE8  H37A  C37  C38   109.85  3.000
 BE8  H37   C37  C38   108.54  3.000
 BE8  H37A  C37  C35   110.28  3.000
 BE8  H37   C37  C35   109.12  3.000
 BE8  C38   C37  C35   112.64  3.000
 BE8  H38   C38  C40   109.83  3.000
 BE8  H38   C38  C39   109.21  3.000
 BE8  C40   C38  C39    88.28  3.000
 BE8  H38   C38  C37   110.72  3.000
 BE8  C40   C38  C37   118.56  3.000
 BE8  C39   C38  C37   118.26  3.000
 BE8  H39A  C39  H39   108.52  3.000
 BE8  H39A  C39  C41   118.00  3.000
 BE8  H39   C39  C41   111.71  3.000
 BE8  H39A  C39  C38   117.76  3.000
 BE8  H39   C39  C38   111.18  3.000
 BE8  C41   C39  C38    88.54  3.000
 BE8  H40A  C40  H40   108.50  3.000
 BE8  H40A  C40  C41   111.61  3.000
 BE8  H40   C40  C41   117.84  3.000
 BE8  H40A  C40  C38   111.15  3.000
 BE8  H40   C40  C38   118.13  3.000
 BE8  C41   C40  C38    88.48  3.000
 BE8  H41A  C41  H41   108.43  3.000
 BE8  H41A  C41  C40   111.70  3.000
 BE8  H41   C41  C40   117.65  3.000
 BE8  H41A  C41  C39   111.69  3.000
 BE8  H41   C41  C39   117.81  3.000
 BE8  C40   C41  C39    88.49  3.000
 BE8  HO42  O42  B36   113.31  3.000
 BE8  HO43  O43  B36   112.94  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
 BE8  CONST_01  C25   N24  C22  C17    0.00   0.0  0
 BE8  CONST_02  C26   N24  C22  C17  180.00   0.0  0
 BE8  CONST_03  C25   N24  C22  O23  180.00   0.0  0
 BE8  CONST_04  C26   N24  C22  O23    0.00   0.0  0
 BE8  CONST_05  C35   N34  C32  C26  180.00   0.0  0
 BE8  CONST_06  HN34  N34  C32  C26    0.00   0.0  0
 BE8  CONST_07  C17   N16  C1   O2     0.00   0.0  0
 BE8  CONST_08  C4    N3   C1   O2     0.00   0.0  0
 BE8  CONST_09  C35   N34  C32  O33    0.00   0.0  0
 BE8  CONST_10  N16   C1   N3   C4   180.00   0.0  0
 BE8  CONST_11  C17   N16  C1   N3   180.00   0.0  0
 BE8  CONST_12  HN16  N16  C1   O2   180.00   0.0  0
 BE8  CONST_13  HN3   N3   C1   O2   180.00   0.0  0
 BE8  Var_01    C27   C28  C25  N24   -5.16  30.0  1
 BE8  Var_02    C26   C27  C28  C25    0.59  30.0  1
 BE8  Var_03    C28   C25  N24  C26    8.39  30.0  1
 BE8  Var_04    C40   C41  C39  C38   18.72  30.0  1
 BE8  Var_05    H31   C31  C29  C27   38.02  30.0  3
 BE8  Var_06    H30   C30  C29  C27   87.26  30.0  3
 BE8  Var_07    C4    C5   N10  C11  -85.23  30.0  3
 BE8  Var_08    C15   S12  N10  C11   63.84  30.0  1
 BE8  Var_09    H8    C8   C6   C7    52.63  30.0  3
 BE8  Var_10    H9    C9   C6   C7   -59.48  30.0  3
 BE8  Var_11    H7    C7   C6   C8    61.09  30.0  3
 BE8  Var_12    H11   C11  N10  C5    85.04  30.0  3
 BE8  Var_13    H15   C15  S12  N10   61.17  30.0  3
 BE8  Var_14    H20   C20  C18  C17   60.58  30.0  3
 BE8  Var_15    H21   C21  C18  C17   61.90  30.0  3
 BE8  Var_16    H19   C19  C18  C17   66.79  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
 BE8  chir_01  C4   C6   C5   N3   negativ
 BE8  chir_02  C17  N16  C18  C22  negativ
 BE8  chir_03  C26  N24  C32  C27  positiv
 BE8  chir_06  C35  N34  C37  B36  negativ
 BE8  chir_07  C38  C37  C39  C40  positiv
 BE8  chir_08  C27  C26  C28  C29  both
 BE8  chir_09  C28  C25  C27  C29  both

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
 BE8  plan-1  C1    0.020
 BE8  plan-1  O2    0.020
 BE8  plan-1  C4    0.020
 BE8  plan-1  N3    0.020
 BE8  plan-1  N16   0.020
 BE8  plan-1  C17   0.020
 BE8  plan-1  HN3   0.020
 BE8  plan-1  HN16  0.020
 BE8  plan-2  C17   0.020
 BE8  plan-2  C22   0.020
 BE8  plan-2  O23   0.020
 BE8  plan-2  N24   0.020
 BE8  plan-2  C25   0.020
 BE8  plan-2  C26   0.020
 BE8  plan-3  C26   0.020
 BE8  plan-3  C32   0.020
 BE8  plan-3  O33   0.020
 BE8  plan-3  N34   0.020
 BE8  plan-3  C35   0.020
 BE8  plan-3  HN34  0.020

