# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 25 16:50:18 2020
#   Inital geometry file: a 192 line input string
#   Ligand name: "N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-oxan-3-yl]ethanamide"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]3O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[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
 BDZ  BDZ  "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-(ace tylamino)-2-deoxy-beta-D-glucopyranose"  saccharide  91  46  .  2023-02-15  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BDZ
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
 BDZ  C1    C  CH1   0   0.304   0.8837  -0.3282  -0.8820
 BDZ  O1    O  O2    0  -0.503   0.1230   0.4656  -0.0466
 BDZ  C2    C  CH1   0  -0.049   2.0134  -0.9338  -0.0293
 BDZ  O2    O  O2    0  -0.495   2.8122   0.0526   0.5869
 BDZ  C3    C  CH1   0   0.014   2.7899  -1.9574  -0.8589
 BDZ  O3    O  OH1   0  -0.658   3.7393  -2.5670  -0.0290
 BDZ  C4    C  CH1   0  -0.020   1.8244  -2.9806  -1.4667
 BDZ  O4    O  OH1   0  -0.657   1.2788  -3.7573  -0.4282
 BDZ  C5    C  CH1   0  -0.009   0.7537  -2.2306  -2.2577
 BDZ  O5    O  O2    0  -0.477   0.0699  -1.3348  -1.4098
 BDZ  C6    C  CH2   0  -0.172  -0.2584  -3.1595  -2.8896
 BDZ  O6    O  OH1   0  -0.666  -1.1340  -2.4069  -3.6914
 BDZ  CAA   C  CH1   0   0.250   3.6388   0.8685  -0.1862
 BDZ  CAB   C  CH1   0  -0.030   3.8869   2.1748   0.5868
 BDZ  CAC   C  CH1   0   0.026   4.7640   1.9022   1.8060
 BDZ  CAD   C  CH1   0  -0.001   6.0581   1.2262   1.3827
 BDZ  CAE   C  CH1   0   0.021   5.7039  -0.0387   0.5980
 BDZ  CAF   C  CH3   0  -0.711   6.9192  -0.7531   0.0435
 BDZ  OAG   O  OH1   0  -0.694   2.7051   2.7835   1.0356
 BDZ  OAH   O  OH1   0  -0.675   5.0589   3.0863   2.5017
 BDZ  OAI   O  OH1   0  -0.673   6.8167   2.1429   0.6305
 BDZ  OAJ   O  O2    0  -0.499   4.8592   0.2675  -0.5049
 BDZ  CAV   C  CH1   0   0.307  -2.5439   3.5819  -0.0116
 BDZ  CAW   C  CH1   0  -0.154  -3.1827   2.1984  -0.1143
 BDZ  CAX   C  CH1   0   0.041  -2.1463   1.1175   0.2235
 BDZ  CAY   C  CH1   0   0.000  -0.8733   1.2974  -0.6100
 BDZ  CAZ   C  CH1   0   0.009  -0.3976   2.7577  -0.5426
 BDZ  CBA   C  CH2   0  -0.201   0.7392   3.0478  -1.5023
 BDZ  CBC   C  CH3   0  -0.783  -6.6339   1.9900   1.4327
 BDZ  NBD   N  NH1   0  -0.636  -4.3269   2.1120   0.7546
 BDZ  OBF   O  O2    0  -0.495  -2.6641  -0.1604  -0.0417
 BDZ  OBH   O  O2    0  -0.494  -1.4421   3.6418  -0.8800
 BDZ  OBI   O  OH1   0  -0.671   1.4261   4.2035  -1.0568
 BDZ  OBJ   O  O     0  -0.494  -5.9116   1.8297  -0.8381
 BDZ  CBK   C  CH1   0   0.257  -3.2919  -0.8583   0.9942
 BDZ  CBL   C  CH1   0  -0.024  -4.0954  -1.9907   0.3427
 BDZ  CBM   C  CH1   0  -0.002  -3.1378  -3.0203  -0.2468
 BDZ  CBN   C  CH1   0  -0.006  -2.1982  -3.5284   0.8365
 BDZ  CBO   C  CH1   0  -0.013  -1.4747  -2.3374   1.4636
 BDZ  CBP   C  CH3   0  -0.719  -0.5887  -2.7237   2.6285
 BDZ  OBQ   O  OH1   0  -0.668  -4.9247  -1.5301  -0.6954
 BDZ  OBR   O  OH1   0  -0.677  -3.8200  -4.1136  -0.8129
 BDZ  OBS   O  OH1   0  -0.676  -2.9555  -4.2700   1.7649
 BDZ  OBT   O  O2    0  -0.501  -2.3992  -1.3601   1.9396
 BDZ  H1    H  HCH1  0   0.204   1.3043   0.2508  -1.7260
 BDZ  H2    H  HCH1  0   0.269   1.5398  -1.4599   0.8069
 BDZ  H3    H  HCH1  0   0.225   3.2700  -1.4449  -1.7049
 BDZ  HO3   H  HOH1  0   0.454   4.4007  -2.9928  -0.5822
 BDZ  H4    H  HCH1  0   0.238   2.3939  -3.6053  -2.1695
 BDZ  HO4   H  HOH1  0   0.457   1.0308  -4.6182  -0.7750
 BDZ  H5    H  HCH1  0   0.220   1.2632  -1.6760  -3.0639
 BDZ  H6    H  HCH2  0   0.212   0.2934  -3.9049  -3.4788
 BDZ  H6A   H  HCH2  0   0.204  -0.8000  -3.7030  -2.1058
 BDZ  HO6   H  HOH1  0   0.455  -1.8173  -2.9962  -4.0223
 BDZ  HAA   H  HCH1  0   0.223   3.1815   1.0980  -1.1563
 BDZ  HAB   H  HCH1  0   0.229   4.4346   2.8384  -0.0949
 BDZ  HAC   H  HCH1  0   0.213   4.2346   1.1925   2.4603
 BDZ  HAD   H  HCH1  0   0.228   6.6021   0.9112   2.2856
 BDZ  HAE   H  HCH1  0   0.219   5.1912  -0.7194   1.2875
 BDZ  HAF   H  HCH3  0   0.235   7.6166  -0.9928   0.8472
 BDZ  HAFA  H  HCH3  0   0.245   6.6295  -1.6892  -0.4328
 BDZ  HAFB  H  HCH3  0   0.226   7.4454  -0.1512  -0.6994
 BDZ  HOAG  H  HOH1  0   0.462   2.3781   3.3997   0.3604
 BDZ  HOAH  H  HOH1  0   0.445   4.2207   3.5283   2.6751
 BDZ  HOAI  H  HOH1  0   0.454   7.6977   1.7795   0.5026
 BDZ  HAV   H  HCH1  0   0.191  -2.1992   3.7522   1.0244
 BDZ  HAW   H  HCH1  0   0.276  -3.5281   2.0516  -1.1403
 BDZ  HAX   H  HCH1  0   0.230  -1.8614   1.2211   1.2815
 BDZ  HAY   H  HCH1  0   0.249  -1.0865   1.0242  -1.6517
 BDZ  HAZ   H  HCH1  0   0.231  -0.0556   2.9397   0.4893
 BDZ  HBA   H  HCH2  0   0.210   1.4211   2.1980  -1.5547
 BDZ  HBAA  H  HCH2  0   0.247   0.3297   3.1870  -2.5085
 BDZ  HBC   H  HCH3  0   0.271  -7.2862   2.8532   1.2990
 BDZ  HBCA  H  HCH3  0   0.266  -7.2578   1.0997   1.3609
 BDZ  HBCB  H  HCH3  0   0.250  -6.2092   2.0352   2.4338
 BDZ  HNBD  H  HNH1  0   0.401  -4.1735   2.2732   1.7383
 BDZ  HOBI  H  HOH1  0   0.472   2.0381   4.4807  -1.7467
 BDZ  HBK   H  HCH1  0   0.220  -3.9589  -0.2030   1.5630
 BDZ  HBL   H  HCH1  0   0.228  -4.6893  -2.4657   1.1345
 BDZ  HBM   H  HCH1  0   0.241  -2.5192  -2.5176  -1.0044
 BDZ  HBN   H  HCH1  0   0.223  -1.4303  -4.1578   0.3636
 BDZ  HBO   H  HCH1  0   0.260  -0.8494  -1.9034   0.6838
 BDZ  HBP   H  HCH3  0   0.235   0.1678  -3.4344   2.2960
 BDZ  HBPA  H  HCH3  0   0.242  -0.0673  -1.8496   3.0195
 BDZ  HBPB  H  HCH3  0   0.226  -1.1494  -3.1701   3.4517
 BDZ  HOBQ  H  HOH1  0   0.453  -5.6992  -1.1024  -0.3199
 BDZ  HOBR  H  HOH1  0   0.445  -4.4133  -3.7665  -1.4864
 BDZ  HOBS  H  HOH1  0   0.454  -2.3515  -4.7328   2.3526
 BDZ  OBE   O  OH1   0  -0.648  -3.4617   4.5280  -0.4035
 BDZ  CBB   C  C     0   0.518  -5.6000   1.9725   0.3346
 BDZ  H45   H  HOH1  0   0.466  -3.1895   5.3923  -0.0770

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
 BDZ  C1   O1    single  1.381  0.020  1.381
 BDZ  C1   C2    single  1.539  0.020  1.539
 BDZ  C1   O5    single  1.398  0.020  1.398
 BDZ  C1   H1    single  0.970  0.020  1.090
 BDZ  O1   CAY   single  1.415  0.020  1.415
 BDZ  C2   O2    single  1.411  0.020  1.411
 BDZ  C2   C3    single  1.529  0.020  1.529
 BDZ  C2   H2    single  0.970  0.020  1.090
 BDZ  O2   CAA   single  1.395  0.020  1.395
 BDZ  C3   O3    single  1.401  0.020  1.401
 BDZ  C3   C4    single  1.533  0.020  1.533
 BDZ  C3   H3    single  0.970  0.020  1.090
 BDZ  O3   HO3   single  0.850  0.020  0.980
 BDZ  C4   O4    single  1.407  0.020  1.407
 BDZ  C4   C5    single  1.528  0.020  1.528
 BDZ  C4   H4    single  0.970  0.020  1.090
 BDZ  O4   HO4   single  0.850  0.020  0.980
 BDZ  C5   O5    single  1.410  0.020  1.410
 BDZ  C5   C6    single  1.512  0.020  1.512
 BDZ  C5   H5    single  0.970  0.020  1.090
 BDZ  C6   O6    single  1.406  0.020  1.406
 BDZ  C6   H6    single  0.970  0.020  1.090
 BDZ  C6   H6A   single  0.970  0.020  1.090
 BDZ  O6   HO6   single  0.850  0.020  0.980
 BDZ  CAA  CAB   single  1.538  0.020  1.538
 BDZ  CAA  OAJ   single  1.397  0.020  1.397
 BDZ  CAA  HAA   single  0.970  0.020  1.090
 BDZ  CAB  CAC   single  1.526  0.020  1.526
 BDZ  CAB  OAG   single  1.403  0.020  1.403
 BDZ  CAB  HAB   single  0.970  0.020  1.090
 BDZ  CAC  CAD   single  1.520  0.020  1.520
 BDZ  CAC  OAH   single  1.405  0.020  1.405
 BDZ  CAC  HAC   single  0.970  0.020  1.090
 BDZ  CAD  CAE   single  1.530  0.020  1.530
 BDZ  CAD  OAI   single  1.408  0.020  1.408
 BDZ  CAD  HAD   single  0.970  0.020  1.090
 BDZ  CAE  CAF   single  1.515  0.020  1.515
 BDZ  CAE  OAJ   single  1.423  0.020  1.423
 BDZ  CAE  HAE   single  0.970  0.020  1.090
 BDZ  CAF  HAF   single  0.970  0.020  1.090
 BDZ  CAF  HAFA  single  0.970  0.020  1.090
 BDZ  CAF  HAFB  single  0.970  0.020  1.090
 BDZ  OAG  HOAG  single  0.850  0.020  0.980
 BDZ  OAH  HOAH  single  0.850  0.020  0.980
 BDZ  OAI  HOAI  single  0.850  0.020  0.980
 BDZ  CAV  CAW   single  1.527  0.020  1.527
 BDZ  CAV  OBE   single  1.375  0.020  1.375
 BDZ  CAV  OBH   single  1.404  0.020  1.404
 BDZ  CAV  HAV   single  0.970  0.020  1.090
 BDZ  CAW  CAX   single  1.535  0.020  1.535
 BDZ  CAW  NBD   single  1.439  0.020  1.439
 BDZ  CAW  HAW   single  0.970  0.020  1.090
 BDZ  CAX  CAY   single  1.532  0.020  1.532
 BDZ  CAX  OBF   single  1.404  0.020  1.404
 BDZ  CAX  HAX   single  0.970  0.020  1.090
 BDZ  CAY  CAZ   single  1.537  0.020  1.537
 BDZ  CAY  HAY   single  0.970  0.020  1.090
 BDZ  CAZ  CBA   single  1.516  0.020  1.516
 BDZ  CAZ  OBH   single  1.409  0.020  1.409
 BDZ  CAZ  HAZ   single  0.970  0.020  1.090
 BDZ  CBA  OBI   single  1.416  0.020  1.416
 BDZ  CBA  HBA   single  0.970  0.020  1.090
 BDZ  CBA  HBAA  single  0.970  0.020  1.090
 BDZ  CBB  CBC   single  1.508  0.020  1.508
 BDZ  CBB  NBD   single  1.348  0.020  1.348
 BDZ  CBB  OBJ   double  1.222  0.020  1.222
 BDZ  CBC  HBC   single  0.970  0.020  1.090
 BDZ  CBC  HBCA  single  0.970  0.020  1.090
 BDZ  CBC  HBCB  single  0.970  0.020  1.090
 BDZ  NBD  HNBD  single  0.860  0.020  1.020
 BDZ  OBF  CBK   single  1.398  0.020  1.398
 BDZ  OBI  HOBI  single  0.850  0.020  0.980
 BDZ  CBK  CBL   single  1.534  0.020  1.534
 BDZ  CBK  OBT   single  1.394  0.020  1.394
 BDZ  CBK  HBK   single  0.970  0.020  1.090
 BDZ  CBL  CBM   single  1.525  0.020  1.525
 BDZ  CBL  OBQ   single  1.406  0.020  1.406
 BDZ  CBL  HBL   single  0.970  0.020  1.090
 BDZ  CBM  CBN   single  1.521  0.020  1.521
 BDZ  CBM  OBR   single  1.408  0.020  1.408
 BDZ  CBM  HBM   single  0.970  0.020  1.090
 BDZ  CBN  CBO   single  1.528  0.020  1.528
 BDZ  CBN  OBS   single  1.409  0.020  1.409
 BDZ  CBN  HBN   single  0.970  0.020  1.090
 BDZ  CBO  CBP   single  1.514  0.020  1.514
 BDZ  CBO  OBT   single  1.427  0.020  1.427
 BDZ  CBO  HBO   single  0.970  0.020  1.090
 BDZ  CBP  HBP   single  0.970  0.020  1.090
 BDZ  CBP  HBPA  single  0.970  0.020  1.090
 BDZ  CBP  HBPB  single  0.970  0.020  1.090
 BDZ  OBQ  HOBQ  single  0.850  0.020  0.980
 BDZ  OBR  HOBR  single  0.850  0.020  0.980
 BDZ  OBS  HOBS  single  0.850  0.020  0.980
 BDZ  OBE  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
 BDZ  H1    C1   O5    108.06  3.000
 BDZ  H1    C1   C2    110.45  3.000
 BDZ  O5    C1   C2    110.67  3.000
 BDZ  H1    C1   O1    111.72  3.000
 BDZ  O5    C1   O1    108.76  3.000
 BDZ  C2    C1   O1    107.18  3.000
 BDZ  CAY   O1   C1    119.01  3.000
 BDZ  H2    C2   C3    108.19  3.000
 BDZ  H2    C2   O2    104.30  3.000
 BDZ  C3    C2   O2    114.67  3.000
 BDZ  H2    C2   C1    107.13  3.000
 BDZ  C3    C2   C1    109.60  3.000
 BDZ  O2    C2   C1    112.48  3.000
 BDZ  CAA   O2   C2    120.15  3.000
 BDZ  H3    C3   C4    106.33  3.000
 BDZ  H3    C3   O3    111.27  3.000
 BDZ  C4    C3   O3    111.80  3.000
 BDZ  H3    C3   C2    109.09  3.000
 BDZ  C4    C3   C2    110.01  3.000
 BDZ  O3    C3   C2    108.31  3.000
 BDZ  HO3   O3   C3    108.55  3.000
 BDZ  H4    C4   C5    108.12  3.000
 BDZ  H4    C4   O4    111.05  3.000
 BDZ  C5    C4   O4    112.42  3.000
 BDZ  H4    C4   C3    107.86  3.000
 BDZ  C5    C4   C3    108.60  3.000
 BDZ  O4    C4   C3    108.67  3.000
 BDZ  HO4   O4   C4    109.17  3.000
 BDZ  H5    C5   C6    108.22  3.000
 BDZ  H5    C5   O5    110.12  3.000
 BDZ  C6    C5   O5    108.47  3.000
 BDZ  H5    C5   C4    107.54  3.000
 BDZ  C6    C5   C4    112.57  3.000
 BDZ  O5    C5   C4    109.89  3.000
 BDZ  C5    O5   C1    113.71  3.000
 BDZ  H6A   C6   H6    107.16  3.000
 BDZ  H6A   C6   O6    111.43  3.000
 BDZ  H6    C6   O6    111.73  3.000
 BDZ  H6A   C6   C5    109.65  3.000
 BDZ  H6    C6   C5    107.74  3.000
 BDZ  O6    C6   C5    109.05  3.000
 BDZ  HO6   O6   C6    108.11  3.000
 BDZ  HAA   CAA  OAJ   104.62  3.000
 BDZ  HAA   CAA  CAB   109.52  3.000
 BDZ  OAJ   CAA  CAB   109.82  3.000
 BDZ  HAA   CAA  O2    111.43  3.000
 BDZ  OAJ   CAA  O2    113.10  3.000
 BDZ  CAB   CAA  O2    108.29  3.000
 BDZ  HAB   CAB  OAG   110.89  3.000
 BDZ  HAB   CAB  CAC   108.50  3.000
 BDZ  OAG   CAB  CAC   107.82  3.000
 BDZ  HAB   CAB  CAA   106.37  3.000
 BDZ  OAG   CAB  CAA   113.16  3.000
 BDZ  CAC   CAB  CAA   110.03  3.000
 BDZ  HAC   CAC  OAH   110.49  3.000
 BDZ  HAC   CAC  CAD   106.75  3.000
 BDZ  OAH   CAC  CAD   109.52  3.000
 BDZ  HAC   CAC  CAB   108.27  3.000
 BDZ  OAH   CAC  CAB   111.45  3.000
 BDZ  CAD   CAC  CAB   110.25  3.000
 BDZ  HAD   CAD  OAI   111.01  3.000
 BDZ  HAD   CAD  CAE   107.37  3.000
 BDZ  OAI   CAD  CAE   112.90  3.000
 BDZ  HAD   CAD  CAC   108.64  3.000
 BDZ  OAI   CAD  CAC   108.54  3.000
 BDZ  CAE   CAD  CAC   108.26  3.000
 BDZ  HAE   CAE  OAJ   110.10  3.000
 BDZ  HAE   CAE  CAF   108.22  3.000
 BDZ  OAJ   CAE  CAF   107.10  3.000
 BDZ  HAE   CAE  CAD   107.40  3.000
 BDZ  OAJ   CAE  CAD   110.92  3.000
 BDZ  CAF   CAE  CAD   113.07  3.000
 BDZ  HAFB  CAF  HAFA  107.72  3.000
 BDZ  HAFB  CAF  HAF   108.33  3.000
 BDZ  HAFA  CAF  HAF   107.66  3.000
 BDZ  HAFB  CAF  CAE   112.08  3.000
 BDZ  HAFA  CAF  CAE   110.60  3.000
 BDZ  HAF   CAF  CAE   110.30  3.000
 BDZ  HOAG  OAG  CAB   109.67  3.000
 BDZ  HOAH  OAH  CAC   107.05  3.000
 BDZ  HOAI  OAI  CAD   108.58  3.000
 BDZ  CAE   OAJ  CAA   115.75  3.000
 BDZ  HAV   CAV  OBH   109.17  3.000
 BDZ  HAV   CAV  OBE   111.67  3.000
 BDZ  OBH   CAV  OBE   108.55  3.000
 BDZ  HAV   CAV  CAW   109.46  3.000
 BDZ  OBH   CAV  CAW   108.98  3.000
 BDZ  OBE   CAV  CAW   108.96  3.000
 BDZ  HAW   CAW  NBD   107.91  3.000
 BDZ  HAW   CAW  CAX   108.99  3.000
 BDZ  NBD   CAW  CAX   111.20  3.000
 BDZ  HAW   CAW  CAV   108.49  3.000
 BDZ  NBD   CAW  CAV   110.26  3.000
 BDZ  CAX   CAW  CAV   109.92  3.000
 BDZ  HAX   CAX  OBF   111.26  3.000
 BDZ  HAX   CAX  CAY   107.27  3.000
 BDZ  OBF   CAX  CAY   108.09  3.000
 BDZ  HAX   CAX  CAW   108.66  3.000
 BDZ  OBF   CAX  CAW   110.51  3.000
 BDZ  CAY   CAX  CAW   111.01  3.000
 BDZ  HAY   CAY  CAZ   109.77  3.000
 BDZ  HAY   CAY  CAX   109.00  3.000
 BDZ  CAZ   CAY  CAX   110.17  3.000
 BDZ  HAY   CAY  O1    111.61  3.000
 BDZ  CAZ   CAY  O1    108.85  3.000
 BDZ  CAX   CAY  O1    107.42  3.000
 BDZ  HAZ   CAZ  OBH   110.51  3.000
 BDZ  HAZ   CAZ  CBA   109.17  3.000
 BDZ  OBH   CAZ  CBA   106.51  3.000
 BDZ  HAZ   CAZ  CAY   107.10  3.000
 BDZ  OBH   CAZ  CAY   110.86  3.000
 BDZ  CBA   CAZ  CAY   112.71  3.000
 BDZ  HBAA  CBA  HBA   106.78  3.000
 BDZ  HBAA  CBA  OBI   111.51  3.000
 BDZ  HBA   CBA  OBI   110.34  3.000
 BDZ  HBAA  CBA  CAZ   109.00  3.000
 BDZ  HBA   CBA  CAZ   110.50  3.000
 BDZ  OBI   CBA  CAZ   108.71  3.000
 BDZ  HBCB  CBC  HBCA  108.54  3.000
 BDZ  HBCB  CBC  HBC   108.27  3.000
 BDZ  HBCA  CBC  HBC   107.24  3.000
 BDZ  HBCB  CBC  CBB   113.74  3.000
 BDZ  HBCA  CBC  CBB   109.58  3.000
 BDZ  HBC   CBC  CBB   109.27  3.000
 BDZ  HNBD  NBD  CBB   117.66  3.000
 BDZ  HNBD  NBD  CAW   117.27  3.000
 BDZ  CBB   NBD  CAW   124.68  3.000
 BDZ  CBK   OBF  CAX   118.69  3.000
 BDZ  CAZ   OBH  CAV   113.99  3.000
 BDZ  HOBI  OBI  CBA   108.53  3.000
 BDZ  HBK   CBK  OBT   104.67  3.000
 BDZ  HBK   CBK  CBL   110.09  3.000
 BDZ  OBT   CBK  CBL   110.97  3.000
 BDZ  HBK   CBK  OBF   111.09  3.000
 BDZ  OBT   CBK  OBF   113.25  3.000
 BDZ  CBL   CBK  OBF   106.81  3.000
 BDZ  HBL   CBL  OBQ   110.80  3.000
 BDZ  HBL   CBL  CBM   109.06  3.000
 BDZ  OBQ   CBL  CBM   107.82  3.000
 BDZ  HBL   CBL  CBK   107.25  3.000
 BDZ  OBQ   CBL  CBK   112.37  3.000
 BDZ  CBM   CBL  CBK   109.50  3.000
 BDZ  HBM   CBM  OBR   110.53  3.000
 BDZ  HBM   CBM  CBN   107.20  3.000
 BDZ  OBR   CBM  CBN   109.04  3.000
 BDZ  HBM   CBM  CBL   108.12  3.000
 BDZ  OBR   CBM  CBL   112.06  3.000
 BDZ  CBN   CBM  CBL   109.76  3.000
 BDZ  HBN   CBN  OBS   110.94  3.000
 BDZ  HBN   CBN  CBO   106.97  3.000
 BDZ  OBS   CBN  CBO   113.22  3.000
 BDZ  HBN   CBN  CBM   108.43  3.000
 BDZ  OBS   CBN  CBM   108.24  3.000
 BDZ  CBO   CBN  CBM   108.92  3.000
 BDZ  HBO   CBO  OBT   109.74  3.000
 BDZ  HBO   CBO  CBP   108.45  3.000
 BDZ  OBT   CBO  CBP   107.29  3.000
 BDZ  HBO   CBO  CBN   106.77  3.000
 BDZ  OBT   CBO  CBN   111.34  3.000
 BDZ  CBP   CBO  CBN   113.21  3.000
 BDZ  HBPB  CBP  HBPA  107.65  3.000
 BDZ  HBPB  CBP  HBP   108.66  3.000
 BDZ  HBPA  CBP  HBP   107.47  3.000
 BDZ  HBPB  CBP  CBO   112.59  3.000
 BDZ  HBPA  CBP  CBO   110.57  3.000
 BDZ  HBP   CBP  CBO   109.75  3.000
 BDZ  HOBQ  OBQ  CBL   109.42  3.000
 BDZ  HOBR  OBR  CBM   107.47  3.000
 BDZ  HOBS  OBS  CBN   108.57  3.000
 BDZ  CBO   OBT  CBK   115.80  3.000
 BDZ  H45   OBE  CAV   109.40  3.000
 BDZ  OBJ   CBB  NBD   123.51  3.000
 BDZ  OBJ   CBB  CBC   121.69  3.000
 BDZ  NBD   CBB  CBC   114.80  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
 BDZ  CONST_01  CBC   CBB  NBD  CAW  180.00   0.0  0
 BDZ  CONST_02  OBJ   CBB  NBD  CAW    0.00   0.0  0
 BDZ  CONST_03  HNBD  NBD  CBB  CBC    0.00   0.0  0
 BDZ  Var_01    HBC   CBC  CBB  NBD  116.55  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
 BDZ  chir_01  C1   O1   C2   O5   negativ
 BDZ  chir_02  C2   O2   C3   C1   positiv
 BDZ  chir_03  C3   O3   C2   C4   positiv
 BDZ  chir_04  C4   O4   C5   C3   negativ
 BDZ  chir_05  C5   O5   C4   C6   negativ
 BDZ  chir_06  CAA  O2   OAJ  CAB  positiv
 BDZ  chir_07  CAB  OAG  CAA  CAC  positiv
 BDZ  chir_08  CAC  OAH  CAB  CAD  negativ
 BDZ  chir_09  CAD  OAI  CAE  CAC  positiv
 BDZ  chir_10  CAE  OAJ  CAD  CAF  positiv
 BDZ  chir_11  CAV  CAW  OBE  OBH  positiv
 BDZ  chir_12  CAW  NBD  CAX  CAV  positiv
 BDZ  chir_13  CAX  OBF  CAY  CAW  negativ
 BDZ  chir_14  CAY  O1   CAZ  CAX  positiv
 BDZ  chir_15  CAZ  OBH  CAY  CBA  negativ
 BDZ  chir_16  CBK  OBT  OBF  CBL  negativ
 BDZ  chir_17  CBL  OBQ  CBK  CBM  positiv
 BDZ  chir_18  CBM  OBR  CBL  CBN  negativ
 BDZ  chir_19  CBN  OBS  CBO  CBM  positiv
 BDZ  chir_20  CBO  OBT  CBN  CBP  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
 BDZ  plan-1  CAW   0.020
 BDZ  plan-1  CBC   0.020
 BDZ  plan-1  NBD   0.020
 BDZ  plan-1  OBJ   0.020
 BDZ  plan-1  HNBD  0.020
 BDZ  plan-1  CBB   0.020

