# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 24 12:52:33 2020
#   Inital geometry file: a 181 line input string
#   Ligand name: (1R,2S,3S,4R,6R)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-alpha-L-altropyranosyl)-beta-L-arabinofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-allopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]2CO)O[C@H]3[C@@H](O)[C@H](N)C[C@@H](N)[C@H]3O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4N)[C@H](N)[C@@H](O)[C@H]1O
#
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
 B6M  B6M  '(1R,2S,3S,4R,6R)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-alpha-L-altropyranosyl)-beta-L-arabinofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-allopyranoside'  ligand  87  42  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B6M
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
 B6M  C11  C  CH1   0   0.274  -3.6107   0.9660  -0.7911
 B6M  O11  O  O2    0  -0.471  -3.0531  -0.0230  -0.0124
 B6M  C21  C  CH1   0  -0.107  -3.0093   2.3096  -0.3777
 B6M  N21  N  NH2   0  -0.814  -1.5579   2.2511  -0.4103
 B6M  C31  C  CH1   0  -0.012  -3.5247   2.7807   0.9786
 B6M  O31  O  OH1   0  -0.643  -2.9717   2.0094   2.0132
 B6M  C41  C  CH1   0   0.012  -5.0541   2.7184   0.9800
 B6M  O41  O  OH1   0  -0.677  -5.4882   3.0864   2.2704
 B6M  C51  C  CH1   0  -0.008  -5.5162   1.3110   0.5930
 B6M  O51  O  O2    0  -0.506  -5.0084   0.9975  -0.6955
 B6M  C61  C  CH2   0  -0.167  -7.0213   1.1898   0.5208
 B6M  O61  O  OH1   0  -0.666  -7.3585  -0.1519   0.2574
 B6M  C12  C  CH1   0  -0.117  -2.2345  -4.0986  -0.0133
 B6M  N12  N  NH2   0  -0.814  -2.0576  -5.5111  -0.3268
 B6M  C22  C  CH2   0  -0.459  -3.6535  -3.6799   0.3521
 B6M  C32  C  CH1   0  -0.111  -3.7388  -2.1924   0.6895
 B6M  N32  N  NH2   0  -0.804  -3.0563  -1.9347   1.9493
 B6M  C42  C  CH1   0   0.043  -3.1456  -1.3554  -0.4504
 B6M  C52  C  CH1   0  -0.008  -1.7639  -1.7989  -0.9449
 B6M  O52  O  O2    0  -0.486  -0.8256  -1.4257   0.0370
 B6M  C62  C  CH1   0   0.086  -1.7741  -3.2949  -1.2277
 B6M  O62  O  OH1   0  -0.684  -0.5092  -3.7205  -1.6636
 B6M  C13  C  CH1   0   0.293   0.4448  -1.0489  -0.3252
 B6M  C23  C  CH1   0  -0.007   1.0976  -0.2264   0.7822
 B6M  O23  O  OH1   0  -0.707   0.2706   0.7648   1.3163
 B6M  C33  C  CH1   0  -0.094   2.2797   0.3636  -0.0048
 B6M  O33  O  O2    0  -0.506   3.3659  -0.5344  -0.0889
 B6M  C43  C  CH1   0   0.024   1.6968   0.5273  -1.4209
 B6M  O43  O  O2    0  -0.520   0.4533  -0.1590  -1.4291
 B6M  C53  C  CH2   0  -0.179   1.5105   1.9870  -1.7692
 B6M  O53  O  OH1   0  -0.670   0.8113   2.0933  -2.9845
 B6M  C14  C  CH1   0   0.294   4.2749  -0.4950   0.9704
 B6M  C24  C  CH1   0  -0.151   5.3674  -1.5329   0.6969
 B6M  N24  N  NH2   0  -0.810   6.1100  -1.7381   1.9311
 B6M  C34  C  CH1   0   0.000   6.3468  -1.0451  -0.3718
 B6M  O34  O  OH1   0  -0.664   5.7437  -1.1622  -1.6354
 B6M  C44  C  CH1   0   0.015   6.7881   0.3997  -0.1047
 B6M  O44  O  OH1   0  -0.673   7.5263   0.8876  -1.2077
 B6M  C54  C  CH1   0   0.029   5.5745   1.3001   0.0973
 B6M  O54  O  O2    0  -0.498   4.8022   0.7788   1.1671
 B6M  C64  C  CH2   0  -0.305   5.9377   2.7280   0.4631
 B6M  N64  N  NH2   0  -0.795   4.7480   3.5647   0.5280
 B6M  H1   H  HCH1  0   0.225  -3.4097   0.7930  -1.8589
 B6M  H2   H  HCH1  0   0.232  -3.4032   3.0354  -1.1046
 B6M  H3   H  HNH2  0   0.361  -1.2569   1.9614  -1.3338
 B6M  H4   H  HNH2  0   0.355  -1.1923   3.1885  -0.2848
 B6M  H6   H  HCH1  0   0.224  -3.2340   3.8379   1.0931
 B6M  H7   H  HOH1  0   0.444  -3.2958   2.3692   2.8454
 B6M  H8   H  HCH1  0   0.218  -5.4222   3.4247   0.2221
 B6M  H9   H  HOH1  0   0.462  -6.3800   3.4404   2.2170
 B6M  H10  H  HCH1  0   0.226  -5.1437   0.6000   1.3418
 B6M  H11  H  HCH2  0   0.199  -7.4435   1.5238   1.4759
 B6M  H12  H  HCH2  0   0.194  -7.4042   1.8678  -0.2555
 B6M  H13  H  HOH1  0   0.455  -8.3169  -0.2254   0.2754
 B6M  H14  H  HCH1  0   0.235  -1.5715  -3.8662   0.8243
 B6M  H16  H  HNH2  0   0.345  -2.8233  -5.8433  -0.9028
 B6M  H18  H  HCH2  0   0.217  -4.3277  -3.9071  -0.4828
 B6M  H19  H  HCH2  0   0.237  -4.0125  -4.2666   1.2027
 B6M  H20  H  HCH1  0   0.216  -4.8030  -1.9129   0.7363
 B6M  H21  H  HNH2  0   0.353  -2.9166  -0.9375   2.0580
 B6M  H22  H  HNH2  0   0.335  -3.6635  -2.2207   2.7071
 B6M  H24  H  HCH1  0   0.232  -3.8354  -1.4532  -1.2995
 B6M  H25  H  HCH1  0   0.237  -1.5641  -1.2692  -1.8839
 B6M  H26  H  HCH1  0   0.179  -2.5259  -3.4527  -2.0237
 B6M  H27  H  HOH1  0   0.438  -0.5035  -4.6730  -1.4750
 B6M  H28  H  HCH1  0   0.193   1.0697  -1.9238  -0.5622
 B6M  H29  H  HCH1  0   0.237   1.4486  -0.8606   1.6041
 B6M  H30  H  HOH1  0   0.476  -0.4408   1.0652   0.7058
 B6M  H31  H  HCH1  0   0.256   2.5953   1.3247   0.4165
 B6M  H32  H  HCH1  0   0.234   2.3792   0.0652  -2.1460
 B6M  H33  H  HCH2  0   0.197   0.9895   2.4976  -0.9495
 B6M  H34  H  HCH2  0   0.215   2.5122   2.4350  -1.8322
 B6M  H35  H  HOH1  0   0.458   0.7266   3.0259  -3.2024
 B6M  H36  H  HCH1  0   0.222   3.7760  -0.7369   1.9205
 B6M  H37  H  HCH1  0   0.231   4.8822  -2.4497   0.3314
 B6M  H38  H  HNH2  0   0.352   5.5007  -2.1414   2.6323
 B6M  H39  H  HNH2  0   0.352   6.8336  -2.4289   1.7745
 B6M  H41  H  HCH1  0   0.215   7.2431  -1.6870  -0.3199
 B6M  H42  H  HOH1  0   0.441   6.3023  -0.6841  -2.2591
 B6M  H43  H  HCH1  0   0.221   7.3882   0.4166   0.8131
 B6M  H44  H  HOH1  0   0.460   8.4205   0.5354  -1.1579
 B6M  H45  H  HCH1  0   0.214   4.9859   1.3167  -0.8324
 B6M  H46  H  HCH2  0   0.219   6.4185   2.7268   1.4458
 B6M  H47  H  HCH2  0   0.212   6.6876   3.0883  -0.2501
 B6M  H48  H  HNH2  0   0.349   4.9989   4.4679   0.9093
 B6M  H49  H  HNH2  0   0.339   4.4199   3.7517  -0.4115
 B6M  H15  H  HNH2  0   0.358  -2.0736  -6.0679   0.5173

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
 B6M  O34  C34  single  1.405  0.020  1.405
 B6M  C34  C24  single  1.529  0.020  1.529
 B6M  C34  C44  single  1.534  0.020  1.534
 B6M  O44  C44  single  1.414  0.020  1.414
 B6M  C24  N24  single  1.455  0.020  1.455
 B6M  C24  C14  single  1.532  0.020  1.532
 B6M  C44  C54  single  1.525  0.020  1.525
 B6M  O54  C54  single  1.419  0.020  1.419
 B6M  O54  C14  single  1.393  0.020  1.393
 B6M  C54  C64  single  1.518  0.020  1.518
 B6M  C14  O33  single  1.396  0.020  1.396
 B6M  O33  C33  single  1.412  0.020  1.412
 B6M  O23  C23  single  1.397  0.020  1.397
 B6M  C23  C33  single  1.538  0.020  1.538
 B6M  C23  C13  single  1.526  0.020  1.526
 B6M  C64  N64  single  1.456  0.020  1.456
 B6M  C33  C43  single  1.540  0.020  1.540
 B6M  O62  C62  single  1.404  0.020  1.404
 B6M  C13  O52  single  1.374  0.020  1.374
 B6M  C13  O43  single  1.418  0.020  1.418
 B6M  C62  C12  single  1.527  0.020  1.527
 B6M  C62  C52  single  1.523  0.020  1.523
 B6M  C43  O43  single  1.420  0.020  1.420
 B6M  C43  C53  single  1.512  0.020  1.512
 B6M  N12  C12  single  1.458  0.020  1.458
 B6M  O52  C52  single  1.408  0.020  1.408
 B6M  C12  C22  single  1.524  0.020  1.524
 B6M  C52  C42  single  1.533  0.020  1.533
 B6M  C53  O53  single  1.406  0.020  1.406
 B6M  C22  C32  single  1.528  0.020  1.528
 B6M  C42  C32  single  1.534  0.020  1.534
 B6M  C42  O11  single  1.406  0.020  1.406
 B6M  C32  N32  single  1.456  0.020  1.456
 B6M  O11  C11  single  1.377  0.020  1.377
 B6M  C11  O51  single  1.401  0.020  1.401
 B6M  C11  C21  single  1.529  0.020  1.529
 B6M  O51  C51  single  1.420  0.020  1.420
 B6M  C21  N21  single  1.453  0.020  1.453
 B6M  C21  C31  single  1.526  0.020  1.526
 B6M  C51  C61  single  1.512  0.020  1.512
 B6M  C51  C41  single  1.531  0.020  1.531
 B6M  C31  C41  single  1.531  0.020  1.531
 B6M  C31  O31  single  1.404  0.020  1.404
 B6M  C61  O61  single  1.408  0.020  1.408
 B6M  C41  O41  single  1.410  0.020  1.410
 B6M  C11  H1   single  0.970  0.020  1.090
 B6M  C21  H2   single  0.970  0.020  1.090
 B6M  N21  H3   single  0.890  0.020  1.040
 B6M  N21  H4   single  0.890  0.020  1.040
 B6M  C31  H6   single  0.970  0.020  1.090
 B6M  O31  H7   single  0.850  0.020  0.980
 B6M  C41  H8   single  0.970  0.020  1.090
 B6M  O41  H9   single  0.850  0.020  0.980
 B6M  C51  H10  single  0.970  0.020  1.090
 B6M  C61  H11  single  0.970  0.020  1.090
 B6M  C61  H12  single  0.970  0.020  1.090
 B6M  O61  H13  single  0.850  0.020  0.980
 B6M  C12  H14  single  0.970  0.020  1.090
 B6M  N12  H15  single  0.890  0.020  1.040
 B6M  N12  H16  single  0.890  0.020  1.040
 B6M  C22  H18  single  0.970  0.020  1.090
 B6M  C22  H19  single  0.970  0.020  1.090
 B6M  C32  H20  single  0.970  0.020  1.090
 B6M  N32  H21  single  0.890  0.020  1.040
 B6M  N32  H22  single  0.890  0.020  1.040
 B6M  C42  H24  single  0.970  0.020  1.090
 B6M  C52  H25  single  0.970  0.020  1.090
 B6M  C62  H26  single  0.970  0.020  1.090
 B6M  O62  H27  single  0.850  0.020  0.980
 B6M  C13  H28  single  0.970  0.020  1.090
 B6M  C23  H29  single  0.970  0.020  1.090
 B6M  O23  H30  single  0.850  0.020  0.980
 B6M  C33  H31  single  0.970  0.020  1.090
 B6M  C43  H32  single  0.970  0.020  1.090
 B6M  C53  H33  single  0.970  0.020  1.090
 B6M  C53  H34  single  0.970  0.020  1.090
 B6M  O53  H35  single  0.850  0.020  0.980
 B6M  C14  H36  single  0.970  0.020  1.090
 B6M  C24  H37  single  0.970  0.020  1.090
 B6M  N24  H38  single  0.890  0.020  1.040
 B6M  N24  H39  single  0.890  0.020  1.040
 B6M  C34  H41  single  0.970  0.020  1.090
 B6M  O34  H42  single  0.850  0.020  0.980
 B6M  C44  H43  single  0.970  0.020  1.090
 B6M  O44  H44  single  0.850  0.020  0.980
 B6M  C54  H45  single  0.970  0.020  1.090
 B6M  C64  H46  single  0.970  0.020  1.090
 B6M  C64  H47  single  0.970  0.020  1.090
 B6M  N64  H48  single  0.890  0.020  1.040
 B6M  N64  H49  single  0.890  0.020  1.040

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
 B6M  H1   C11  O51  104.60  3.000
 B6M  H1   C11  C21  109.19  3.000
 B6M  O51  C11  C21  110.74  3.000
 B6M  H1   C11  O11  111.22  3.000
 B6M  C21  C11  O11  108.60  3.000
 B6M  O51  C11  O11  112.43  3.000
 B6M  C42  O11  C11  118.56  3.000
 B6M  H2   C21  C31  105.24  3.000
 B6M  H2   C21  N21  111.68  3.000
 B6M  C31  C21  N21  111.70  3.000
 B6M  H2   C21  C11  105.09  3.000
 B6M  C31  C21  C11  112.26  3.000
 B6M  N21  C21  C11  110.58  3.000
 B6M  H4   N21  H3   105.66  3.000
 B6M  H4   N21  C21  108.68  3.000
 B6M  H3   N21  C21  109.18  3.000
 B6M  H6   C31  C41  107.61  3.000
 B6M  H6   C31  O31  110.27  3.000
 B6M  C41  C31  O31  111.75  3.000
 B6M  H6   C31  C21  107.42  3.000
 B6M  O31  C31  C21  110.64  3.000
 B6M  C41  C31  C21  109.01  3.000
 B6M  H7   O31  C31  107.40  3.000
 B6M  H8   C41  C51  108.38  3.000
 B6M  H8   C41  O41  111.10  3.000
 B6M  C51  C41  O41  112.22  3.000
 B6M  H8   C41  C31  107.93  3.000
 B6M  O41  C41  C31  107.32  3.000
 B6M  C51  C41  C31  109.80  3.000
 B6M  H9   O41  C41  109.33  3.000
 B6M  H10  C51  C61  108.57  3.000
 B6M  H10  C51  O51  110.77  3.000
 B6M  C61  C51  O51  107.16  3.000
 B6M  H10  C51  C41  108.69  3.000
 B6M  C61  C51  C41  112.73  3.000
 B6M  O51  C51  C41  108.93  3.000
 B6M  C51  O51  C11  115.06  3.000
 B6M  H12  C61  H11  107.04  3.000
 B6M  H12  C61  O61  111.84  3.000
 B6M  H11  C61  O61  111.16  3.000
 B6M  H12  C61  C51  109.33  3.000
 B6M  H11  C61  C51  108.51  3.000
 B6M  O61  C61  C51  108.89  3.000
 B6M  H13  O61  C61  107.94  3.000
 B6M  H14  C12  C62  108.33  3.000
 B6M  H14  C12  C22  108.82  3.000
 B6M  C62  C12  C22  109.07  3.000
 B6M  H14  C12  N12  107.29  3.000
 B6M  C22  C12  N12  115.52  3.000
 B6M  C62  C12  N12  107.59  3.000
 B6M  H16  N12  H15  106.36  3.000
 B6M  H16  N12  C12  110.36  3.000
 B6M  H15  N12  C12  110.62  3.000
 B6M  H19  C22  H18  106.20  3.000
 B6M  H19  C22  C32  109.40  3.000
 B6M  H18  C22  C32  109.60  3.000
 B6M  H19  C22  C12  110.16  3.000
 B6M  H18  C22  C12  109.45  3.000
 B6M  C32  C22  C12  111.87  3.000
 B6M  H20  C32  C42  105.48  3.000
 B6M  H20  C32  N32  111.79  3.000
 B6M  C42  C32  N32  111.42  3.000
 B6M  H20  C32  C22  108.09  3.000
 B6M  N32  C32  C22  109.71  3.000
 B6M  C42  C32  C22  110.22  3.000
 B6M  H22  N32  H21  106.29  3.000
 B6M  H22  N32  C32  108.46  3.000
 B6M  H21  N32  C32  109.38  3.000
 B6M  H24  C42  C52  106.91  3.000
 B6M  H24  C42  C32  106.44  3.000
 B6M  C52  C42  C32  115.50  3.000
 B6M  H24  C42  O11  111.51  3.000
 B6M  C32  C42  O11  108.14  3.000
 B6M  C52  C42  O11  108.39  3.000
 B6M  H25  C52  C62  108.47  3.000
 B6M  H25  C52  O52  110.35  3.000
 B6M  C62  C52  O52  113.22  3.000
 B6M  H25  C52  C42  107.50  3.000
 B6M  O52  C52  C42  107.39  3.000
 B6M  C62  C52  C42  109.76  3.000
 B6M  C13  O52  C52  120.33  3.000
 B6M  H26  C62  O62  110.23  3.000
 B6M  H26  C62  C52  106.16  3.000
 B6M  O62  C62  C52  110.46  3.000
 B6M  H26  C62  C12  106.99  3.000
 B6M  C52  C62  C12  111.80  3.000
 B6M  O62  C62  C12  111.04  3.000
 B6M  H27  O62  C62  104.02  3.000
 B6M  H28  C13  O43  109.13  3.000
 B6M  H28  C13  C23  109.98  3.000
 B6M  O43  C13  C23  102.95  3.000
 B6M  H28  C13  O52  111.33  3.000
 B6M  O43  C13  O52  112.51  3.000
 B6M  C23  C13  O52  110.61  3.000
 B6M  H29  C23  C33  111.08  3.000
 B6M  H29  C23  O23  108.27  3.000
 B6M  C33  C23  O23  112.24  3.000
 B6M  H29  C23  C13  111.68  3.000
 B6M  C33  C23  C13   99.45  3.000
 B6M  O23  C23  C13  113.99  3.000
 B6M  H30  O23  C23  114.03  3.000
 B6M  H31  C33  C43  111.67  3.000
 B6M  H31  C33  O33  111.05  3.000
 B6M  C43  C33  O33  107.70  3.000
 B6M  H31  C33  C23  111.17  3.000
 B6M  C43  C33  C23  102.73  3.000
 B6M  O33  C33  C23  112.20  3.000
 B6M  C14  O33  C33  115.95  3.000
 B6M  H32  C43  C53  109.32  3.000
 B6M  H32  C43  O43  109.69  3.000
 B6M  C53  C43  O43  110.93  3.000
 B6M  H32  C43  C33  109.11  3.000
 B6M  C53  C43  C33  111.16  3.000
 B6M  O43  C43  C33  106.58  3.000
 B6M  C43  O43  C13  107.70  3.000
 B6M  H34  C53  H33  106.61  3.000
 B6M  H34  C53  O53  111.89  3.000
 B6M  H33  C53  O53  111.98  3.000
 B6M  H34  C53  C43  107.13  3.000
 B6M  H33  C53  C43  109.61  3.000
 B6M  O53  C53  C43  109.47  3.000
 B6M  H35  O53  C53  108.24  3.000
 B6M  H36  C14  O54  104.53  3.000
 B6M  H36  C14  C24  109.19  3.000
 B6M  O54  C14  C24  112.03  3.000
 B6M  H36  C14  O33  110.72  3.000
 B6M  O54  C14  O33  112.30  3.000
 B6M  C24  C14  O33  108.04  3.000
 B6M  H37  C24  C34  108.43  3.000
 B6M  H37  C24  N24  112.92  3.000
 B6M  C34  C24  N24  108.11  3.000
 B6M  H37  C24  C14  108.03  3.000
 B6M  N24  C24  C14  107.95  3.000
 B6M  C34  C24  C14  111.44  3.000
 B6M  H39  N24  H38  105.39  3.000
 B6M  H39  N24  C24  109.26  3.000
 B6M  H38  N24  C24  109.66  3.000
 B6M  H41  C34  C44  107.82  3.000
 B6M  H41  C34  O34  110.02  3.000
 B6M  C44  C34  O34  111.01  3.000
 B6M  H41  C34  C24  107.56  3.000
 B6M  C44  C34  C24  111.28  3.000
 B6M  O34  C34  C24  109.08  3.000
 B6M  H42  O34  C34  106.96  3.000
 B6M  H43  C44  C54  108.40  3.000
 B6M  H43  C44  O44  111.21  3.000
 B6M  C54  C44  O44  108.37  3.000
 B6M  H43  C44  C34  108.51  3.000
 B6M  C54  C44  C34  110.51  3.000
 B6M  O44  C44  C34  109.84  3.000
 B6M  H44  O44  C44  108.57  3.000
 B6M  H45  C54  C64  108.50  3.000
 B6M  H45  C54  O54  110.58  3.000
 B6M  C64  C54  O54  107.11  3.000
 B6M  H45  C54  C44  108.83  3.000
 B6M  C64  C54  C44  113.39  3.000
 B6M  O54  C54  C44  108.43  3.000
 B6M  C54  O54  C14  115.83  3.000
 B6M  H47  C64  H46  106.51  3.000
 B6M  H47  C64  N64  113.53  3.000
 B6M  H46  C64  N64  108.64  3.000
 B6M  H47  C64  C54  108.44  3.000
 B6M  H46  C64  C54  108.70  3.000
 B6M  N64  C64  C54  110.84  3.000
 B6M  H49  N64  H48  105.37  3.000
 B6M  H49  N64  C64  109.24  3.000
 B6M  H48  N64  C64  109.10  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
 B6M  Var_01  H48  N64  C64  C54  171.39  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
 B6M  chir_01  C11  O11  O51  C21  negativ
 B6M  chir_02  C21  N21  C31  C11  positiv
 B6M  chir_03  C31  O31  C21  C41  negativ
 B6M  chir_04  C41  O41  C31  C51  negativ
 B6M  chir_05  C51  O51  C41  C61  negativ
 B6M  chir_06  C12  C62  N12  C22  positiv
 B6M  chir_07  C32  N32  C42  C22  negativ
 B6M  chir_08  C42  O11  C52  C32  negativ
 B6M  chir_09  C52  O52  C62  C42  negativ
 B6M  chir_10  C62  O62  C52  C12  positiv
 B6M  chir_11  C13  O52  O43  C23  negativ
 B6M  chir_12  C23  O23  C33  C13  positiv
 B6M  chir_13  C33  O33  C23  C43  positiv
 B6M  chir_14  C43  O43  C33  C53  positiv
 B6M  chir_15  C14  O33  O54  C24  positiv
 B6M  chir_16  C24  N24  C34  C14  positiv
 B6M  chir_17  C34  O34  C24  C44  positiv
 B6M  chir_18  C44  O44  C34  C54  positiv
 B6M  chir_19  C54  O54  C44  C64  positiv

