# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Sep 19 17:16:42 2022
#   Inital geometry file: a 183 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]1[C@H](O)[C@H](O)CO)(n2cc(CCC(=O)NCC[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)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
 7BN  7BN  "(2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[4-[3-[2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethylamino]-3-oxidanylidene-propyl]-1,2,3-triazol-1-yl]-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid"  ligand  82  43  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_7BN
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
 7BN  C4   C  CH1   0  -0.002  21.4788   7.9113  20.1433
 7BN  C5   C  CH1   0  -0.005  22.2338   6.6079  20.3626
 7BN  C6   C  CH2   0  -0.158  21.3316   5.3925  20.2994
 7BN  C3   C  CH1   0  -0.033  22.4811   9.0658  20.1660
 7BN  O2   O  OH1   0  -0.671  24.6324   9.7981  19.3275
 7BN  C2   C  CH1   0   0.057  23.6247   8.8261  19.1881
 7BN  O3   O  OH1   0  -0.668  21.8679  10.2890  19.8131
 7BN  O4   O  OH1   0  -0.668  20.7833   7.8472  18.9229
 7BN  O6   O  OH1   0  -0.667  22.0385   4.2786  20.7940
 7BN  O5   O  O2    0  -0.496  23.2577   6.4560  19.4061
 7BN  C1   C  CH1   0   0.035  24.2502   7.4567  19.4606
 7BN  CBQ  C  CH2   0  -0.457  25.3215   7.0948  18.4475
 7BN  CBE  C  CH2   0  -0.299  26.0120   5.7753  18.7767
 7BN  NAA  N  NH1   0  -0.632  26.9819   5.3870  17.7759
 7BN  CAB  C  C     0   0.534  28.2552   5.8162  17.7620
 7BN  OAD  O  O     0  -0.488  28.7150   6.5668  18.6115
 7BN  CAC  C  CH2   0  -0.598  29.1062   5.3006  16.6151
 7BN  CAE  C  CH2   0  -0.497  30.4560   4.7679  17.0827
 7BN  CAF  C  CR5   0   0.148  30.3344   3.5770  17.9720
 7BN  CAH  C  CR15  0  -0.066  29.2118   2.8985  18.3659
 7BN  NAG  N  N     0  -0.306  31.4013   2.9751  18.5517
 7BN  NAJ  N  N     0  -0.089  31.0019   1.9853  19.2691
 7BN  NAI  N  NR5   0  -0.340  29.6865   1.9178  19.1596
 7BN  CAR  C  CT    0   0.379  28.9039   0.9959  19.9754
 7BN  CBA  C  C     0   0.546  28.7518   1.7227  21.3380
 7BN  OBC  O  O     0  -0.410  27.8431   2.4738  21.5710
 7BN  OBB  O  OH1   0  -0.564  29.7539   1.4693  22.1484
 7BN  OAS  O  O2    0  -0.505  27.6821   0.9362  19.3364
 7BN  CAQ  C  CH2   0  -0.522  29.5500  -0.3799  20.0452
 7BN  CAP  C  CH1   0   0.044  28.5891  -1.3907  20.6706
 7BN  OBD  O  OH1   0  -0.652  29.1093  -2.6904  20.6043
 7BN  CAO  C  CH1   0  -0.127  27.2643  -1.3771  19.9105
 7BN  NAN  N  NH1   0  -0.626  26.3276  -2.2839  20.5310
 7BN  CAL  C  C     0   0.552  25.4340  -3.0243  19.8586
 7BN  OAM  O  O     0  -0.516  25.2896  -2.9551  18.6385
 7BN  CAK  C  CH3   0  -0.770  24.5957  -3.9556  20.6898
 7BN  CAT  C  CH1   0   0.013  26.7107   0.0544  19.8826
 7BN  CAU  C  CH1   0  -0.020  25.4499   0.2182  19.0260
 7BN  OAZ  O  OH1   0  -0.688  25.6076  -0.3407  17.7497
 7BN  CAV  C  CH1   0   0.003  25.0765   1.7018  18.8423
 7BN  OAY  O  OH1   0  -0.679  25.0779   2.3971  20.0672
 7BN  CAW  C  CH2   0  -0.155  23.6891   1.8254  18.2408
 7BN  OAX  O  OH1   0  -0.666  23.5028   3.1514  17.7983
 7BN  H1   H  HCH1  0   0.218  20.7831   8.0437  20.9878
 7BN  H2   H  HCH1  0   0.218  22.6669   6.6612  21.3757
 7BN  H3   H  HCH2  0   0.205  20.9965   5.2360  19.2676
 7BN  H4   H  HCH2  0   0.199  20.4374   5.6016  20.9012
 7BN  H5   H  HCH1  0   0.220  22.9083   9.1170  21.1782
 7BN  H6   H  HOH1  0   0.449  24.2371  10.6624  19.1748
 7BN  H7   H  HCH1  0   0.203  23.2206   8.8181  18.1645
 7BN  H8   H  HOH1  0   0.458  21.3677  10.6158  20.5682
 7BN  H9   H  HOH1  0   0.446  20.4688   8.7357  18.7212
 7BN  H10  H  HOH1  0   0.454  21.5042   3.4936  20.6452
 7BN  H11  H  HCH1  0   0.205  24.6987   7.4836  20.4693
 7BN  H12  H  HCH2  0   0.246  26.0671   7.8903  18.4140
 7BN  H13  H  HCH2  0   0.227  24.8699   7.0376  17.4520
 7BN  H14  H  HCH2  0   0.258  25.2836   4.9708  18.8522
 7BN  H15  H  HCH2  0   0.236  26.5110   5.8447  19.7448
 7BN  H16  H  HNH1  0   0.400  26.6615   4.7962  17.0256
 7BN  H17  H  HCH2  0   0.287  29.2797   6.1372  15.9336
 7BN  H18  H  HCH2  0   0.259  28.5796   4.5389  16.0351
 7BN  H19  H  HCH2  0   0.269  31.0550   4.5096  16.2066
 7BN  H20  H  HCH2  0   0.259  31.0043   5.5551  17.6038
 7BN  H21  H  HCR5  0   0.322  28.1678   3.0278  18.1469
 7BN  H22  H  HOH1  0   0.497  29.6760   1.9847  22.9682
 7BN  H23  H  HCH2  0   0.280  29.7752  -0.6927  19.0222
 7BN  H24  H  HCH2  0   0.288  30.4894  -0.3577  20.5967
 7BN  H25  H  HCH1  0   0.227  28.3907  -1.1051  21.7164
 7BN  H26  H  HOH1  0   0.458  29.8851  -2.7412  21.1725
 7BN  H27  H  HCH1  0   0.278  27.4591  -1.7172  18.8896
 7BN  H28  H  HNH1  0   0.411  26.3622  -2.3756  21.5350
 7BN  H29  H  HCH3  0   0.271  24.7024  -4.9713  20.3098
 7BN  H30  H  HCH3  0   0.255  24.8574  -3.9505  21.7458
 7BN  H31  H  HCH3  0   0.271  23.5460  -3.6798  20.5900
 7BN  H32  H  HCH1  0   0.250  26.4652   0.3388  20.9143
 7BN  H33  H  HCH1  0   0.223  24.6336  -0.2659  19.5827
 7BN  H34  H  HOH1  0   0.459  25.5140  -1.3047  17.8478
 7BN  H35  H  HCH1  0   0.220  25.7881   2.1452  18.1318
 7BN  H36  H  HOH1  0   0.452  25.9856   2.6036  20.3178
 7BN  H37  H  HCH2  0   0.194  22.9472   1.5418  19.0005
 7BN  H38  H  HCH2  0   0.204  23.5954   1.1123  17.4157
 7BN  H39  H  HOH1  0   0.453  22.6038   3.2364  17.4691

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
 7BN  OAX  CAW  single    1.410  0.020  1.410
 7BN  CAC  CAE  single    1.525  0.020  1.525
 7BN  CAC  CAB  single    1.518  0.020  1.518
 7BN  CAE  CAF  single    1.491  0.020  1.491
 7BN  CAW  CAV  single    1.517  0.020  1.517
 7BN  NAA  CAB  single    1.344  0.020  1.344
 7BN  NAA  CBE  single    1.447  0.020  1.447
 7BN  CAB  OAD  double    1.223  0.020  1.223
 7BN  OAZ  CAU  single    1.402  0.020  1.402
 7BN  CAF  CAH  aromatic  1.370  0.020  1.370
 7BN  CAF  NAG  aromatic  1.355  0.020  1.355
 7BN  CAV  CAU  single    1.541  0.020  1.541
 7BN  CAV  OAY  single    1.409  0.020  1.409
 7BN  CAH  NAI  aromatic  1.348  0.020  1.348
 7BN  CBE  CBQ  single    1.525  0.020  1.525
 7BN  CBQ  C1   single    1.518  0.020  1.518
 7BN  NAG  NAJ  aromatic  1.286  0.020  1.286
 7BN  CAU  CAT  single    1.533  0.020  1.533
 7BN  OAS  CAT  single    1.421  0.020  1.421
 7BN  OAS  CAR  single    1.380  0.020  1.380
 7BN  O6   C6   single    1.409  0.020  1.409
 7BN  O5   C1   single    1.410  0.020  1.410
 7BN  O5   C5   single    1.409  0.020  1.409
 7BN  NAI  NAJ  aromatic  1.322  0.020  1.322
 7BN  NAI  CAR  single    1.459  0.020  1.459
 7BN  OAM  CAL  double    1.231  0.020  1.231
 7BN  C6   C5   single    1.515  0.020  1.515
 7BN  C1   C2   single    1.530  0.020  1.530
 7BN  CAT  CAO  single    1.535  0.020  1.535
 7BN  CAR  CAQ  single    1.522  0.020  1.522
 7BN  CAR  CBA  single    1.552  0.020  1.552
 7BN  O4   C4   single    1.406  0.020  1.406
 7BN  C5   C4   single    1.522  0.020  1.522
 7BN  C2   O2   single    1.407  0.020  1.407
 7BN  C2   C3   single    1.524  0.020  1.524
 7BN  CAO  NAN  single    1.444  0.020  1.444
 7BN  CAO  CAP  single    1.527  0.020  1.527
 7BN  CAQ  CAP  single    1.528  0.020  1.528
 7BN  CAL  NAN  single    1.341  0.020  1.341
 7BN  CAL  CAK  single    1.504  0.020  1.504
 7BN  OBC  CBA  double    1.202  0.020  1.202
 7BN  C4   C3   single    1.529  0.020  1.529
 7BN  CBA  OBB  single    1.313  0.020  1.313
 7BN  CAP  OBD  single    1.401  0.020  1.401
 7BN  C3   O3   single    1.413  0.020  1.413
 7BN  C4   H1   single    0.970  0.020  1.090
 7BN  C5   H2   single    0.970  0.020  1.090
 7BN  C6   H3   single    0.970  0.020  1.090
 7BN  C6   H4   single    0.970  0.020  1.090
 7BN  C3   H5   single    0.970  0.020  1.090
 7BN  O2   H6   single    0.850  0.020  0.980
 7BN  C2   H7   single    0.970  0.020  1.090
 7BN  O3   H8   single    0.850  0.020  0.980
 7BN  O4   H9   single    0.850  0.020  0.980
 7BN  O6   H10  single    0.850  0.020  0.980
 7BN  C1   H11  single    0.970  0.020  1.090
 7BN  CBQ  H12  single    0.970  0.020  1.090
 7BN  CBQ  H13  single    0.970  0.020  1.090
 7BN  CBE  H14  single    0.970  0.020  1.090
 7BN  CBE  H15  single    0.970  0.020  1.090
 7BN  NAA  H16  single    0.860  0.020  1.020
 7BN  CAC  H17  single    0.970  0.020  1.090
 7BN  CAC  H18  single    0.970  0.020  1.090
 7BN  CAE  H19  single    0.970  0.020  1.090
 7BN  CAE  H20  single    0.970  0.020  1.090
 7BN  CAH  H21  single    0.930  0.020  1.080
 7BN  OBB  H22  single    0.850  0.020  0.980
 7BN  CAQ  H23  single    0.970  0.020  1.090
 7BN  CAQ  H24  single    0.970  0.020  1.090
 7BN  CAP  H25  single    0.970  0.020  1.090
 7BN  OBD  H26  single    0.850  0.020  0.980
 7BN  CAO  H27  single    0.970  0.020  1.090
 7BN  NAN  H28  single    0.860  0.020  1.020
 7BN  CAK  H29  single    0.970  0.020  1.090
 7BN  CAK  H30  single    0.970  0.020  1.090
 7BN  CAK  H31  single    0.970  0.020  1.090
 7BN  CAT  H32  single    0.970  0.020  1.090
 7BN  CAU  H33  single    0.970  0.020  1.090
 7BN  OAZ  H34  single    0.850  0.020  0.980
 7BN  CAV  H35  single    0.970  0.020  1.090
 7BN  OAY  H36  single    0.850  0.020  0.980
 7BN  CAW  H37  single    0.970  0.020  1.090
 7BN  CAW  H38  single    0.970  0.020  1.090
 7BN  OAX  H39  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
 7BN  H1   C4   O4   111.00  3.000
 7BN  H1   C4   C3   108.16  3.000
 7BN  O4   C4   C3   111.81  3.000
 7BN  H1   C4   C5   107.79  3.000
 7BN  C3   C4   C5   108.61  3.000
 7BN  O4   C4   C5   109.35  3.000
 7BN  H2   C5   O5   110.07  3.000
 7BN  H2   C5   C6   108.11  3.000
 7BN  O5   C5   C6   108.53  3.000
 7BN  H2   C5   C4   106.60  3.000
 7BN  C6   C5   C4   112.68  3.000
 7BN  O5   C5   C4   110.79  3.000
 7BN  H4   C6   H3   107.11  3.000
 7BN  H4   C6   O6   111.51  3.000
 7BN  H3   C6   O6   111.77  3.000
 7BN  H4   C6   C5   108.02  3.000
 7BN  H3   C6   C5   109.63  3.000
 7BN  O6   C6   C5   108.71  3.000
 7BN  H5   C3   O3   110.98  3.000
 7BN  H5   C3   C2   107.85  3.000
 7BN  O3   C3   C2   107.55  3.000
 7BN  H5   C3   C4   107.66  3.000
 7BN  O3   C3   C4   111.43  3.000
 7BN  C2   C3   C4   111.33  3.000
 7BN  H6   O2   C2   108.08  3.000
 7BN  H7   C2   C1   108.01  3.000
 7BN  H7   C2   O2   111.11  3.000
 7BN  C1   C2   O2   107.93  3.000
 7BN  H7   C2   C3   108.82  3.000
 7BN  O2   C2   C3   111.43  3.000
 7BN  C1   C2   C3   109.47  3.000
 7BN  H8   O3   C3   108.87  3.000
 7BN  H9   O4   C4   107.52  3.000
 7BN  H10  O6   C6   108.21  3.000
 7BN  C1   O5   C5   114.11  3.000
 7BN  H11  C1   CBQ  109.19  3.000
 7BN  H11  C1   O5   109.78  3.000
 7BN  CBQ  C1   O5   107.56  3.000
 7BN  H11  C1   C2   107.87  3.000
 7BN  O5   C1   C2   109.90  3.000
 7BN  CBQ  C1   C2   112.52  3.000
 7BN  H13  CBQ  H12  106.99  3.000
 7BN  H13  CBQ  CBE  109.75  3.000
 7BN  H12  CBQ  CBE  109.16  3.000
 7BN  H13  CBQ  C1   109.16  3.000
 7BN  H12  CBQ  C1   109.21  3.000
 7BN  CBE  CBQ  C1   112.43  3.000
 7BN  H15  CBE  H14  106.95  3.000
 7BN  H15  CBE  NAA  108.92  3.000
 7BN  H14  CBE  NAA  107.36  3.000
 7BN  H15  CBE  CBQ  110.09  3.000
 7BN  H14  CBE  CBQ  110.59  3.000
 7BN  NAA  CBE  CBQ  112.73  3.000
 7BN  H16  NAA  CAB  118.75  3.000
 7BN  H16  NAA  CBE  117.35  3.000
 7BN  CAB  NAA  CBE  123.82  3.000
 7BN  CAC  CAB  OAD  121.49  3.000
 7BN  OAD  CAB  NAA  123.02  3.000
 7BN  CAC  CAB  NAA  115.49  3.000
 7BN  H18  CAC  H17  106.21  3.000
 7BN  H18  CAC  CAE  110.24  3.000
 7BN  H17  CAC  CAE  108.55  3.000
 7BN  H18  CAC  CAB  111.57  3.000
 7BN  H17  CAC  CAB  107.46  3.000
 7BN  CAE  CAC  CAB  112.53  3.000
 7BN  H20  CAE  H19  106.15  3.000
 7BN  H20  CAE  CAF  109.40  3.000
 7BN  H19  CAE  CAF  109.53  3.000
 7BN  H20  CAE  CAC  109.82  3.000
 7BN  H19  CAE  CAC  108.79  3.000
 7BN  CAF  CAE  CAC  112.93  3.000
 7BN  NAG  CAF  CAH  107.58  3.000
 7BN  NAG  CAF  CAE  123.06  3.000
 7BN  CAH  CAF  CAE  129.35  3.000
 7BN  H21  CAH  NAI  123.35  3.000
 7BN  H21  CAH  CAF  132.69  3.000
 7BN  NAI  CAH  CAF  103.95  3.000
 7BN  NAJ  NAG  CAF  109.64  3.000
 7BN  NAI  NAJ  NAG  107.58  3.000
 7BN  CAR  NAI  NAJ  121.32  3.000
 7BN  CAR  NAI  CAH  126.88  3.000
 7BN  NAJ  NAI  CAH  111.23  3.000
 7BN  CAQ  CAR  OAS  110.98  3.000
 7BN  CAQ  CAR  CBA  115.14  3.000
 7BN  OAS  CAR  CBA  109.88  3.000
 7BN  CBA  CAR  NAI  104.34  3.000
 7BN  CAQ  CAR  NAI  111.67  3.000
 7BN  OAS  CAR  NAI  104.08  3.000
 7BN  OBB  CBA  OBC  125.30  3.000
 7BN  OBB  CBA  CAR  112.12  3.000
 7BN  OBC  CBA  CAR  122.48  3.000
 7BN  H22  OBB  CBA  110.92  3.000
 7BN  CAT  OAS  CAR  117.00  3.000
 7BN  H24  CAQ  H23  107.57  3.000
 7BN  H24  CAQ  CAP  110.39  3.000
 7BN  H23  CAQ  CAP  108.86  3.000
 7BN  H24  CAQ  CAR  111.77  3.000
 7BN  H23  CAQ  CAR  107.66  3.000
 7BN  CAP  CAQ  CAR  110.47  3.000
 7BN  H25  CAP  CAO  108.28  3.000
 7BN  H25  CAP  OBD  110.61  3.000
 7BN  CAO  CAP  OBD  107.86  3.000
 7BN  H25  CAP  CAQ  109.27  3.000
 7BN  OBD  CAP  CAQ  111.14  3.000
 7BN  CAO  CAP  CAQ  109.62  3.000
 7BN  H26  OBD  CAP  108.67  3.000
 7BN  H27  CAO  CAT  109.71  3.000
 7BN  H27  CAO  NAN  108.75  3.000
 7BN  CAT  CAO  NAN  111.07  3.000
 7BN  H27  CAO  CAP  107.89  3.000
 7BN  NAN  CAO  CAP  110.07  3.000
 7BN  CAT  CAO  CAP  109.28  3.000
 7BN  H28  NAN  CAL  118.14  3.000
 7BN  H28  NAN  CAO  117.55  3.000
 7BN  CAL  NAN  CAO  124.30  3.000
 7BN  CAK  CAL  OAM  121.17  3.000
 7BN  CAK  CAL  NAN  115.86  3.000
 7BN  OAM  CAL  NAN  122.97  3.000
 7BN  H31  CAK  H30  108.63  3.000
 7BN  H31  CAK  H29  107.35  3.000
 7BN  H30  CAK  H29  108.63  3.000
 7BN  H31  CAK  CAL  109.24  3.000
 7BN  H30  CAK  CAL  113.55  3.000
 7BN  H29  CAK  CAL  109.26  3.000
 7BN  H32  CAT  CAU  108.27  3.000
 7BN  H32  CAT  CAO  107.76  3.000
 7BN  CAU  CAT  CAO  113.98  3.000
 7BN  H32  CAT  OAS  110.69  3.000
 7BN  CAO  CAT  OAS  109.82  3.000
 7BN  CAU  CAT  OAS  106.32  3.000
 7BN  H33  CAU  CAV  107.71  3.000
 7BN  H33  CAU  OAZ  111.62  3.000
 7BN  CAV  CAU  OAZ  107.61  3.000
 7BN  H33  CAU  CAT  106.29  3.000
 7BN  CAV  CAU  CAT  111.65  3.000
 7BN  OAZ  CAU  CAT  111.94  3.000
 7BN  H34  OAZ  CAU  106.99  3.000
 7BN  H35  CAV  CAW  107.64  3.000
 7BN  H35  CAV  OAY  111.25  3.000
 7BN  CAW  CAV  OAY  107.79  3.000
 7BN  H35  CAV  CAU  107.98  3.000
 7BN  OAY  CAV  CAU  111.80  3.000
 7BN  CAW  CAV  CAU  110.33  3.000
 7BN  H36  OAY  CAV  109.44  3.000
 7BN  H38  CAW  H37  107.16  3.000
 7BN  H38  CAW  OAX  111.39  3.000
 7BN  H37  CAW  OAX  111.74  3.000
 7BN  H38  CAW  CAV  108.91  3.000
 7BN  H37  CAW  CAV  108.80  3.000
 7BN  OAX  CAW  CAV  108.77  3.000
 7BN  H39  OAX  CAW  108.31  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
 7BN  CONST_01  NAJ  NAI  CAH  CAF     0.00   0.0  0
 7BN  CONST_02  NAI  NAJ  NAG  CAF     0.00   0.0  0
 7BN  CONST_03  NAJ  NAG  CAF  CAH     0.00   0.0  0
 7BN  CONST_04  NAG  NAJ  NAI  CAH     0.00   0.0  0
 7BN  CONST_05  NAI  CAH  CAF  NAG     0.00   0.0  0
 7BN  CONST_06  CAR  NAI  CAH  CAF   180.00   0.0  0
 7BN  CONST_07  CAR  NAI  NAJ  NAG   180.00   0.0  0
 7BN  CONST_08  NAI  CAH  CAF  CAE   180.00   0.0  0
 7BN  CONST_09  NAJ  NAG  CAF  CAE   180.00   0.0  0
 7BN  CONST_10  H21  CAH  CAF  NAG   180.00   0.0  0
 7BN  CONST_11  H21  CAH  NAI  NAJ   180.00   0.0  0
 7BN  CONST_12  H21  CAH  NAI  CAR     0.00   0.0  0
 7BN  CONST_13  OAM  CAL  NAN  CAO     0.00   0.0  0
 7BN  CONST_14  CAK  CAL  NAN  CAO   180.00   0.0  0
 7BN  CONST_15  H22  OBB  CBA  CAR   180.00   0.0  0
 7BN  CONST_16  CAC  CAB  NAA  CBE   180.00   0.0  0
 7BN  CONST_17  OAD  CAB  NAA  CBE     0.00   0.0  0
 7BN  CONST_18  H16  NAA  CAB  OAD   180.00   0.0  0
 7BN  CONST_19  H16  NAA  CAB  CAC     0.00   0.0  0
 7BN  CONST_20  H28  NAN  CAL  OAM   180.00   0.0  0
 7BN  CONST_21  H28  NAN  CAL  CAK     0.00   0.0  0
 7BN  CONST_22  H22  OBB  CBA  OBC     0.00   0.0  0
 7BN  Var_01    CAH  CAF  CAE  CAC     2.61  30.0  2
 7BN  Var_02    NAG  CAF  CAE  CAC  -177.01  30.0  2
 7BN  Var_03    H19  CAE  CAF  CAH  -118.80  30.0  1
 7BN  Var_04    H20  CAE  CAF  CAH   125.25  30.0  1
 7BN  Var_05    H19  CAE  CAF  NAG    61.58  30.0  1
 7BN  Var_06    H20  CAE  CAF  NAG   -54.37  30.0  1
 7BN  Var_07    NAA  CBE  CBQ  C1    176.76  30.0  2
 7BN  Var_08    CAF  CAE  CAC  CAB    63.89  30.0  3
 7BN  Var_09    H14  CBE  CBQ  C1     56.57  30.0  2
 7BN  Var_10    H15  CBE  CBQ  C1    -61.40  30.0  2
 7BN  Var_11    H17  CAC  CAE  CAF  -177.30  30.0  2
 7BN  Var_12    H18  CAC  CAE  CAF   -61.36  30.0  2
 7BN  Var_13    CAB  NAA  CBE  CBQ    85.16  30.0  2
 7BN  Var_14    CAE  CAC  CAB  NAA  -132.13  30.0  2
 7BN  Var_15    CAE  CAC  CAB  OAD    47.56  30.0  2
 7BN  Var_16    H16  NAA  CBE  CBQ   -91.76  30.0  2
 7BN  Var_17    H17  CAC  CAB  NAA   108.43  30.0  2
 7BN  Var_18    H18  CAC  CAB  NAA    -7.61  30.0  2
 7BN  Var_19    H12  CBQ  CBE  NAA   -61.89  30.0  3
 7BN  Var_20    H13  CBQ  CBE  NAA    55.07  30.0  3
 7BN  Var_21    H19  CAE  CAC  CAB  -174.28  30.0  3
 7BN  Var_22    H20  CAE  CAC  CAB   -58.50  30.0  3
 7BN  Var_23    H14  CBE  NAA  CAB  -152.80  30.0  3
 7BN  Var_24    H15  CBE  NAA  CAB   -37.33  30.0  3
 7BN  Var_25    H17  CAC  CAB  OAD   -71.88  30.0  2
 7BN  Var_26    H18  CAC  CAB  OAD   172.08  30.0  2
 7BN  Var_27    H29  CAK  CAL  NAN  -124.43  30.0  3
 7BN  Var_28    H30  CAK  CAL  NAN    -3.00  30.0  3
 7BN  Var_29    H31  CAK  CAL  NAN   118.41  30.0  3
 7BN  Var_30    H29  CAK  CAL  OAM    55.92  30.0  3
 7BN  Var_31    H30  CAK  CAL  OAM   177.35  30.0  3
 7BN  Var_32    H31  CAK  CAL  OAM   -61.25  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
 7BN  chir_01  C4   O4   C5   C3   negativ
 7BN  chir_02  C5   O5   C4   C6   negativ
 7BN  chir_03  C3   O3   C4   C2   negativ
 7BN  chir_04  C2   O2   C3   C1   positiv
 7BN  chir_05  C1   O5   CBQ  C2   negativ
 7BN  chir_06  CAR  NAI  CAQ  OAS  positiv
 7BN  chir_07  CAP  OBD  CAO  CAQ  positiv
 7BN  chir_08  CAO  NAN  CAT  CAP  negativ
 7BN  chir_09  CAT  OAS  CAU  CAO  negativ
 7BN  chir_10  CAU  OAZ  CAT  CAV  negativ
 7BN  chir_11  CAV  OAY  CAU  CAW  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
 7BN  plan-1  CAE  0.020
 7BN  plan-1  CAF  0.020
 7BN  plan-1  CAH  0.020
 7BN  plan-1  NAG  0.020
 7BN  plan-1  NAJ  0.020
 7BN  plan-1  NAI  0.020
 7BN  plan-1  CAR  0.020
 7BN  plan-1  H21  0.020
 7BN  plan-2  CBE  0.020
 7BN  plan-2  NAA  0.020
 7BN  plan-2  CAB  0.020
 7BN  plan-2  OAD  0.020
 7BN  plan-2  CAC  0.020
 7BN  plan-2  H16  0.020
 7BN  plan-3  CAO  0.020
 7BN  plan-3  NAN  0.020
 7BN  plan-3  CAL  0.020
 7BN  plan-3  OAM  0.020
 7BN  plan-3  CAK  0.020
 7BN  plan-3  H28  0.020
 7BN  plan-4  CAR  0.020
 7BN  plan-4  CBA  0.020
 7BN  plan-4  OBC  0.020
 7BN  plan-4  OBB  0.020
 7BN  plan-4  H22  0.020

