# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 26 01:46:26 2020
#   Inital geometry file: a 185 line input string
#   Ligand name: octyl 6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O
#
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
 BGB  BGB  'octyl 6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranoside'  ligand  89  41  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BGB
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
 BGB  C1    C  CH1   0   0.247    4.0772  -1.3542   0.3034
 BGB  O1    O  O2    0  -0.504    2.7908  -0.9228   0.6233
 BGB  C2    C  CH1   0  -0.016    5.0699  -0.5369   1.1360
 BGB  O2    O  OH1   0  -0.668    4.7730  -0.5556   2.5098
 BGB  C3    C  CH1   0  -0.007    5.0747   0.9163   0.6771
 BGB  O3    O  OH1   0  -0.678    6.0884   1.6589   1.3157
 BGB  C4    C  CH1   0   0.002    5.3264   0.9918  -0.8269
 BGB  O4    O  OH1   0  -0.674    6.6265   0.5673  -1.1575
 BGB  C5    C  CH1   0  -0.034    4.3151   0.1107  -1.5442
 BGB  O5    O  O2    0  -0.503    4.3673  -1.2241  -1.0555
 BGB  C6    C  CH2   0  -0.159    4.5376   0.0610  -3.0393
 BGB  O6    O  OH1   0  -0.667    3.4364  -0.5888  -3.6313
 BGB  CAM   C  CH1   0   0.039    1.7266  -1.5036  -0.0925
 BGB  CAN   C  CH1   0  -0.038    1.6203  -3.0147   0.1108
 BGB  OAO   O  OH1   0  -0.669    1.6184  -3.2764   1.4918
 BGB  CAP   C  CH1   0  -0.000    0.3465  -3.4952  -0.5858
 BGB  CAQ   C  CH2   0  -0.168    0.1208  -4.9816  -0.4140
 BGB  OAR   O  OH1   0  -0.667   -0.9503  -5.3762  -1.2357
 BGB  OAS   O  O2    0  -0.494   -0.7724  -2.8119  -0.0708
 BGB  CAT   C  CH1   0   0.315   -0.7548  -1.4312  -0.3273
 BGB  OAU   O  O2    0  -0.485   -1.9054  -0.8874   0.1886
 BGB  CAV   C  CH2   0  -0.137   -3.0887  -1.1778  -0.5386
 BGB  CAW   C  CH1   0  -0.009    0.4536  -0.7840   0.3533
 BGB  OAX   O  O2    0  -0.509    0.5076   0.5724  -0.0316
 BGB  CAY   C  CH1   0   0.259    0.7921   1.4869   0.9863
 BGB  OAZ   O  O2    0  -0.499   -0.2665   1.6271   1.8869
 BGB  CBA   C  CH1   0   0.004   -1.4628   2.1877   1.3571
 BGB  CBB   C  CH3   0  -0.712   -2.4948   2.1682   2.4645
 BGB  CBC   C  CH1   0   0.002   -1.2103   3.5827   0.7873
 BGB  OBD   O  OH1   0  -0.674   -0.7990   4.5134   1.7603
 BGB  CBE   C  CH1   0   0.022   -0.1178   3.4702  -0.2641
 BGB  OBF   O  OH1   0  -0.674    0.1523   4.7438  -0.7946
 BGB  CBG   C  CH1   0  -0.034    1.1293   2.8373   0.3491
 BGB  OBH   O  OH1   0  -0.666    2.1289   2.6904  -0.6371
 BGB  CBI   C  CH2   0  -0.463   -4.2347  -0.3732   0.0401
 BGB  CBJ   C  CH2   0  -0.420   -5.5669  -0.7405  -0.6028
 BGB  CBK   C  CH2   0  -0.411   -6.7369   0.0441  -0.0226
 BGB  CBL   C  CH2   0  -0.412   -8.0842  -0.3689  -0.6014
 BGB  CBM   C  CH2   0  -0.407   -9.2549   0.3981   0.0001
 BGB  H1    H  HCH1  0   0.233    4.2023  -2.4224   0.5244
 BGB  H2    H  HCH1  0   0.230    6.0637  -0.9612   0.9427
 BGB  HO2   H  HOH1  0   0.458    5.0873  -1.3837   2.8846
 BGB  H3    H  HCH1  0   0.224    4.0884   1.3563   0.8763
 BGB  HO3   H  HOH1  0   0.454    6.0480   1.4751   2.2605
 BGB  H4    H  HCH1  0   0.224    5.1588   2.0299  -1.1544
 BGB  HO4   H  HOH1  0   0.450    7.2418   1.0183  -0.5692
 BGB  H5    H  HCH1  0   0.253    3.3246   0.5463  -1.3609
 BGB  H6    H  HCH2  0   0.198    4.6406   1.0935  -3.3993
 BGB  H6A   H  HCH2  0   0.205    5.4796  -0.4528  -3.2633
 BGB  HO6   H  HOH1  0   0.455    3.6103  -0.6690  -4.5733
 BGB  HAM   H  HCH1  0   0.233    1.8499  -1.3336  -1.1720
 BGB  HAN   H  HCH1  0   0.244    2.4704  -3.5014  -0.3869
 BGB  HOAO  H  HOH1  0   0.458    1.8776  -4.1901   1.6403
 BGB  HAP   H  HCH1  0   0.221    0.4625  -3.2886  -1.6633
 BGB  HAQ   H  HCH2  0   0.204    1.0522  -5.4976  -0.6837
 BGB  HAQA  H  HCH2  0   0.203   -0.0797  -5.2029   0.6417
 BGB  HOAR  H  HOH1  0   0.457   -1.1310  -6.3046  -1.0644
 BGB  HAT   H  HCH1  0   0.180   -0.6922  -1.2636  -1.4206
 BGB  HAV   H  HCH2  0   0.203   -2.9478  -0.9317  -1.5998
 BGB  HAVA  H  HCH2  0   0.208   -3.3221  -2.2473  -0.4840
 BGB  HAW   H  HCH1  0   0.240    0.3284  -0.8880   1.4381
 BGB  HAY   H  HCH1  0   0.233    1.6378   1.1384   1.5883
 BGB  HBA   H  HCH1  0   0.234   -1.8330   1.5690   0.5340
 BGB  HBB   H  HCH3  0   0.226   -2.1651   2.7192   3.3471
 BGB  HBBA  H  HCH3  0   0.233   -3.4306   2.6070   2.1166
 BGB  HBBB  H  HCH3  0   0.249   -2.7086   1.1442   2.7700
 BGB  HBC   H  HCH1  0   0.225   -2.1389   3.9101   0.2958
 BGB  HOBD  H  HOH1  0   0.454   -1.5363   4.6826   2.3543
 BGB  HBE   H  HCH1  0   0.216   -0.4995   2.7996  -1.0487
 BGB  HOBF  H  HOH1  0   0.446    0.8015   4.6348  -1.4970
 BGB  HBG   H  HCH1  0   0.243    1.4836   3.4814   1.1612
 BGB  HOBH  H  HOH1  0   0.462    2.8613   3.2726  -0.4222
 BGB  HBI   H  HCH2  0   0.223   -4.2917  -0.5500   1.1186
 BGB  HBIA  H  HCH2  0   0.221   -4.0453   0.6962  -0.0940
 BGB  HBJ   H  HCH2  0   0.215   -5.5153  -0.5733  -1.6840
 BGB  HBJA  H  HCH2  0   0.213   -5.7475  -1.8126  -0.4687
 BGB  HBK   H  HCH2  0   0.208   -6.7556  -0.0902   1.0647
 BGB  HBKA  H  HCH2  0   0.210   -6.5804   1.1149  -0.1920
 BGB  HBL   H  HCH2  0   0.208   -8.0751  -0.2271  -1.6879
 BGB  HBLA  H  HCH2  0   0.207   -8.2306  -1.4424  -0.4380
 BGB  HBM   H  HCH2  0   0.206   -9.2484   0.2710   1.0887
 BGB  HBMA  H  HCH2  0   0.206   -9.1197   1.4707  -0.1781
 BGB  C25   C  CH2   0  -0.419  -10.6088  -0.0361  -0.5477
 BGB  C26   C  CH3   0  -0.663  -11.7705   0.7298   0.0699
 BGB  H44   H  HCH2  0   0.210  -10.6196   0.0958  -1.6342
 BGB  H45   H  HCH2  0   0.210  -10.7404  -1.1083  -0.3724
 BGB  H46   H  HCH3  0   0.226  -12.7288   0.4012  -0.3338
 BGB  H47   H  HCH3  0   0.216  -11.8027   0.5918   1.1524
 BGB  H48   H  HCH3  0   0.216  -11.6822   1.8012  -0.1205

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
 BGB  C1   O1    single  1.394  0.020  1.394
 BGB  C1   C2    single  1.532  0.020  1.532
 BGB  C1   O5    single  1.396  0.020  1.396
 BGB  C1   H1    single  0.970  0.020  1.090
 BGB  O1   CAM   single  1.408  0.020  1.408
 BGB  C2   O2    single  1.406  0.020  1.406
 BGB  C2   C3    single  1.524  0.020  1.524
 BGB  C2   H2    single  0.970  0.020  1.090
 BGB  O2   HO2   single  0.850  0.020  0.980
 BGB  C3   O3    single  1.409  0.020  1.409
 BGB  C3   C4    single  1.527  0.020  1.527
 BGB  C3   H3    single  0.970  0.020  1.090
 BGB  O3   HO3   single  0.850  0.020  0.980
 BGB  C4   O4    single  1.407  0.020  1.407
 BGB  C4   C5    single  1.521  0.020  1.521
 BGB  C4   H4    single  0.970  0.020  1.090
 BGB  O4   HO4   single  0.850  0.020  0.980
 BGB  C5   O5    single  1.422  0.020  1.422
 BGB  C5   C6    single  1.512  0.020  1.512
 BGB  C5   H5    single  0.970  0.020  1.090
 BGB  C6   O6    single  1.409  0.020  1.409
 BGB  C6   H6    single  0.970  0.020  1.090
 BGB  C6   H6A   single  0.970  0.020  1.090
 BGB  O6   HO6   single  0.850  0.020  0.980
 BGB  CAM  CAN   single  1.528  0.020  1.528
 BGB  CAM  CAW   single  1.529  0.020  1.529
 BGB  CAM  HAM   single  0.970  0.020  1.090
 BGB  CAN  OAO   single  1.406  0.020  1.406
 BGB  CAN  CAP   single  1.529  0.020  1.529
 BGB  CAN  HAN   single  0.970  0.020  1.090
 BGB  OAO  HOAO  single  0.850  0.020  0.980
 BGB  CAP  CAQ   single  1.513  0.020  1.513
 BGB  CAP  OAS   single  1.409  0.020  1.409
 BGB  CAP  HAP   single  0.970  0.020  1.090
 BGB  CAQ  OAR   single  1.406  0.020  1.406
 BGB  CAQ  HAQ   single  0.970  0.020  1.090
 BGB  CAQ  HAQA  single  0.970  0.020  1.090
 BGB  OAR  HOAR  single  0.850  0.020  0.980
 BGB  OAS  CAT   single  1.404  0.020  1.404
 BGB  CAT  OAU   single  1.373  0.020  1.373
 BGB  CAT  CAW   single  1.530  0.020  1.530
 BGB  CAT  HAT   single  0.970  0.020  1.090
 BGB  OAU  CAV   single  1.419  0.020  1.419
 BGB  CAV  CBI   single  1.515  0.020  1.515
 BGB  CAV  HAV   single  0.970  0.020  1.090
 BGB  CAV  HAVA  single  0.970  0.020  1.090
 BGB  CAW  OAX   single  1.411  0.020  1.411
 BGB  CAW  HAW   single  0.970  0.020  1.090
 BGB  OAX  CAY   single  1.398  0.020  1.398
 BGB  CAY  OAZ   single  1.397  0.020  1.397
 BGB  CAY  CBG   single  1.531  0.020  1.531
 BGB  CAY  HAY   single  0.970  0.020  1.090
 BGB  OAZ  CBA   single  1.423  0.020  1.423
 BGB  CBA  CBB   single  1.514  0.020  1.514
 BGB  CBA  CBC   single  1.528  0.020  1.528
 BGB  CBA  HBA   single  0.970  0.020  1.090
 BGB  CBB  HBB   single  0.970  0.020  1.090
 BGB  CBB  HBBA  single  0.970  0.020  1.090
 BGB  CBB  HBBB  single  0.970  0.020  1.090
 BGB  CBC  OBD   single  1.408  0.020  1.408
 BGB  CBC  CBE   single  1.520  0.020  1.520
 BGB  CBC  HBC   single  0.970  0.020  1.090
 BGB  OBD  HOBD  single  0.850  0.020  0.980
 BGB  CBE  OBF   single  1.406  0.020  1.406
 BGB  CBE  CBG   single  1.527  0.020  1.527
 BGB  CBE  HBE   single  0.970  0.020  1.090
 BGB  OBF  HOBF  single  0.850  0.020  0.980
 BGB  CBG  OBH   single  1.412  0.020  1.412
 BGB  CBG  HBG   single  0.970  0.020  1.090
 BGB  OBH  HOBH  single  0.850  0.020  0.980
 BGB  CBI  CBJ   single  1.524  0.020  1.524
 BGB  CBI  HBI   single  0.970  0.020  1.090
 BGB  CBI  HBIA  single  0.970  0.020  1.090
 BGB  CBJ  CBK   single  1.524  0.020  1.524
 BGB  CBJ  HBJ   single  0.970  0.020  1.090
 BGB  CBJ  HBJA  single  0.970  0.020  1.090
 BGB  CBK  CBL   single  1.523  0.020  1.523
 BGB  CBK  HBK   single  0.970  0.020  1.090
 BGB  CBK  HBKA  single  0.970  0.020  1.090
 BGB  CBL  CBM   single  1.523  0.020  1.523
 BGB  CBL  HBL   single  0.970  0.020  1.090
 BGB  CBL  HBLA  single  0.970  0.020  1.090
 BGB  CBM  HBM   single  0.970  0.020  1.090
 BGB  CBM  HBMA  single  0.970  0.020  1.090
 BGB  CBM  C25   single  1.524  0.020  1.524
 BGB  C25  C26   single  1.522  0.020  1.522
 BGB  C25  H44   single  0.970  0.020  1.090
 BGB  C25  H45   single  0.970  0.020  1.090
 BGB  C26  H46   single  0.970  0.020  1.090
 BGB  C26  H47   single  0.970  0.020  1.090
 BGB  C26  H48   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
 BGB  H1    C1   O5    105.25  3.000
 BGB  H1    C1   C2    109.63  3.000
 BGB  O5    C1   C2    110.17  3.000
 BGB  H1    C1   O1    111.10  3.000
 BGB  O5    C1   O1    112.73  3.000
 BGB  C2    C1   O1    107.95  3.000
 BGB  CAM   O1   C1    116.95  3.000
 BGB  H2    C2   C3    108.22  3.000
 BGB  H2    C2   O2    110.99  3.000
 BGB  C3    C2   O2    107.92  3.000
 BGB  H2    C2   C1    106.54  3.000
 BGB  C3    C2   C1    110.32  3.000
 BGB  O2    C2   C1    112.78  3.000
 BGB  HO2   O2   C2    108.86  3.000
 BGB  H3    C3   C4    107.87  3.000
 BGB  H3    C3   O3    110.65  3.000
 BGB  C4    C3   O3    107.56  3.000
 BGB  H3    C3   C2    108.94  3.000
 BGB  C4    C3   C2    110.14  3.000
 BGB  O3    C3   C2    111.61  3.000
 BGB  HO3   O3   C3    108.28  3.000
 BGB  H4    C4   C5    107.73  3.000
 BGB  H4    C4   O4    110.80  3.000
 BGB  C5    C4   O4    109.19  3.000
 BGB  H4    C4   C3    108.33  3.000
 BGB  C5    C4   C3    109.04  3.000
 BGB  O4    C4   C3    111.64  3.000
 BGB  HO4   O4   C4    107.78  3.000
 BGB  H5    C5   C6    108.11  3.000
 BGB  H5    C5   O5    110.37  3.000
 BGB  C6    C5   O5    107.66  3.000
 BGB  H5    C5   C4    106.95  3.000
 BGB  C6    C5   C4    112.80  3.000
 BGB  O5    C5   C4    110.93  3.000
 BGB  C5    O5   C1    114.48  3.000
 BGB  H6A   C6   H6    107.04  3.000
 BGB  H6A   C6   O6    111.69  3.000
 BGB  H6    C6   O6    111.66  3.000
 BGB  H6A   C6   C5    110.11  3.000
 BGB  H6    C6   C5    107.87  3.000
 BGB  O6    C6   C5    108.40  3.000
 BGB  HO6   O6   C6    107.99  3.000
 BGB  HAM   CAM  CAW   107.87  3.000
 BGB  HAM   CAM  CAN   106.93  3.000
 BGB  CAW   CAM  CAN   111.63  3.000
 BGB  HAM   CAM  O1    110.52  3.000
 BGB  CAW   CAM  O1    106.68  3.000
 BGB  CAN   CAM  O1    113.13  3.000
 BGB  HAN   CAN  CAP   107.39  3.000
 BGB  HAN   CAN  OAO   111.32  3.000
 BGB  CAP   CAN  OAO   112.83  3.000
 BGB  HAN   CAN  CAM   108.89  3.000
 BGB  CAP   CAN  CAM   107.94  3.000
 BGB  OAO   CAN  CAM   108.36  3.000
 BGB  HOAO  OAO  CAN   109.17  3.000
 BGB  HAP   CAP  OAS   110.48  3.000
 BGB  HAP   CAP  CAQ   108.09  3.000
 BGB  OAS   CAP  CAQ   108.45  3.000
 BGB  HAP   CAP  CAN   107.37  3.000
 BGB  OAS   CAP  CAN   110.04  3.000
 BGB  CAQ   CAP  CAN   112.40  3.000
 BGB  HAQA  CAQ  HAQ   107.24  3.000
 BGB  HAQA  CAQ  OAR   111.49  3.000
 BGB  HAQ   CAQ  OAR   111.74  3.000
 BGB  HAQA  CAQ  CAP   109.56  3.000
 BGB  HAQ   CAQ  CAP   107.89  3.000
 BGB  OAR   CAQ  CAP   108.83  3.000
 BGB  HOAR  OAR  CAQ   108.07  3.000
 BGB  CAT   OAS  CAP   113.59  3.000
 BGB  HAT   CAT  CAW   109.28  3.000
 BGB  HAT   CAT  OAU   110.99  3.000
 BGB  CAW   CAT  OAU   109.09  3.000
 BGB  HAT   CAT  OAS   109.25  3.000
 BGB  CAW   CAT  OAS   110.15  3.000
 BGB  OAU   CAT  OAS   108.07  3.000
 BGB  CAV   OAU  CAT   115.16  3.000
 BGB  HAVA  CAV  HAV   107.10  3.000
 BGB  HAVA  CAV  CBI   109.76  3.000
 BGB  HAV   CAV  CBI   110.31  3.000
 BGB  HAVA  CAV  OAU   110.59  3.000
 BGB  HAV   CAV  OAU   110.02  3.000
 BGB  CBI   CAV  OAU   109.05  3.000
 BGB  HAW   CAW  OAX   111.42  3.000
 BGB  HAW   CAW  CAT   108.03  3.000
 BGB  OAX   CAW  CAT   108.39  3.000
 BGB  HAW   CAW  CAM   109.80  3.000
 BGB  OAX   CAW  CAM   109.94  3.000
 BGB  CAT   CAW  CAM   109.19  3.000
 BGB  CAY   OAX  CAW   115.99  3.000
 BGB  HAY   CAY  CBG   109.85  3.000
 BGB  HAY   CAY  OAZ   105.24  3.000
 BGB  CBG   CAY  OAZ   110.29  3.000
 BGB  HAY   CAY  OAX   110.45  3.000
 BGB  CBG   CAY  OAX   108.60  3.000
 BGB  OAZ   CAY  OAX   112.39  3.000
 BGB  CBA   OAZ  CAY   115.88  3.000
 BGB  HBA   CBA  CBC   106.95  3.000
 BGB  HBA   CBA  CBB   108.20  3.000
 BGB  CBC   CBA  CBB   113.41  3.000
 BGB  HBA   CBA  OAZ   109.97  3.000
 BGB  CBC   CBA  OAZ   111.07  3.000
 BGB  CBB   CBA  OAZ   107.19  3.000
 BGB  HBBB  CBB  HBBA  107.41  3.000
 BGB  HBBB  CBB  HBB   107.87  3.000
 BGB  HBBA  CBB  HBB   108.31  3.000
 BGB  HBBB  CBB  CBA   110.54  3.000
 BGB  HBBA  CBB  CBA   110.26  3.000
 BGB  HBB   CBB  CBA   112.28  3.000
 BGB  HBC   CBC  CBE   108.63  3.000
 BGB  HBC   CBC  OBD   111.01  3.000
 BGB  CBE   CBC  OBD   108.47  3.000
 BGB  HBC   CBC  CBA   107.38  3.000
 BGB  CBE   CBC  CBA   108.01  3.000
 BGB  OBD   CBC  CBA   113.21  3.000
 BGB  HOBD  OBD  CBC   108.61  3.000
 BGB  HBE   CBE  CBG   108.48  3.000
 BGB  HBE   CBE  OBF   110.47  3.000
 BGB  CBG   CBE  OBF   111.72  3.000
 BGB  HBE   CBE  CBC   106.79  3.000
 BGB  CBG   CBE  CBC   109.86  3.000
 BGB  OBF   CBE  CBC   109.39  3.000
 BGB  HOBF  OBF  CBE   107.60  3.000
 BGB  HBG   CBG  OBH   110.49  3.000
 BGB  HBG   CBG  CBE   108.55  3.000
 BGB  OBH   CBG  CBE   109.93  3.000
 BGB  HBG   CBG  CAY   106.34  3.000
 BGB  OBH   CBG  CAY   110.79  3.000
 BGB  CBE   CBG  CAY   110.67  3.000
 BGB  HOBH  OBH  CBG   108.71  3.000
 BGB  HBIA  CBI  HBI   106.71  3.000
 BGB  HBIA  CBI  CBJ   109.58  3.000
 BGB  HBI   CBI  CBJ   109.34  3.000
 BGB  HBIA  CBI  CAV   109.96  3.000
 BGB  HBI   CBI  CAV   109.27  3.000
 BGB  CBJ   CBI  CAV   111.84  3.000
 BGB  HBJA  CBJ  HBJ   106.14  3.000
 BGB  HBJA  CBJ  CBK   109.32  3.000
 BGB  HBJ   CBJ  CBK   109.48  3.000
 BGB  HBJA  CBJ  CBI   109.16  3.000
 BGB  HBJ   CBJ  CBI   109.78  3.000
 BGB  CBK   CBJ  CBI   112.74  3.000
 BGB  HBKA  CBK  HBK   106.01  3.000
 BGB  HBKA  CBK  CBL   109.43  3.000
 BGB  HBK   CBK  CBL   109.19  3.000
 BGB  HBKA  CBK  CBJ   109.56  3.000
 BGB  HBK   CBK  CBJ   109.14  3.000
 BGB  CBL   CBK  CBJ   113.25  3.000
 BGB  HBLA  CBL  HBL   106.01  3.000
 BGB  HBLA  CBL  CBM   109.37  3.000
 BGB  HBL   CBL  CBM   109.44  3.000
 BGB  HBLA  CBL  CBK   109.09  3.000
 BGB  HBL   CBL  CBK   109.53  3.000
 BGB  CBM   CBL  CBK   113.15  3.000
 BGB  C25   CBM  HBMA  109.27  3.000
 BGB  C25   CBM  HBM   109.23  3.000
 BGB  HBMA  CBM  HBM   105.93  3.000
 BGB  C25   CBM  CBL   113.42  3.000
 BGB  HBMA  CBM  CBL   109.50  3.000
 BGB  HBM   CBM  CBL   109.23  3.000
 BGB  H45   C25  H44   106.01  3.000
 BGB  H45   C25  C26   109.64  3.000
 BGB  H44   C25  C26   109.55  3.000
 BGB  H45   C25  CBM   109.17  3.000
 BGB  H44   C25  CBM   109.35  3.000
 BGB  C26   C25  CBM   112.88  3.000
 BGB  H48   C26  H47   107.43  3.000
 BGB  H48   C26  H46   107.59  3.000
 BGB  H47   C26  H46   107.64  3.000
 BGB  H48   C26  C25   111.17  3.000
 BGB  H47   C26  C25   111.17  3.000
 BGB  H46   C26  C25   111.64  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
 BGB  Var_01  CBI  CAV  OAU  CAT  -172.79  30.0  3
 BGB  Var_02  CBJ  CBI  CAV  OAU  -174.26  30.0  3
 BGB  Var_03  CBK  CBJ  CBI  CAV   179.24  30.0  3
 BGB  Var_04  CBL  CBK  CBJ  CBI  -176.78  30.0  3
 BGB  Var_05  CBM  CBL  CBK  CBJ   178.87  30.0  3
 BGB  Var_06  C25  CBM  CBL  CBK  -178.47  30.0  3
 BGB  Var_07  C26  C25  CBM  CBL   179.52  30.0  3
 BGB  Var_08  H46  C26  C25  CBM  -179.82  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
 BGB  chir_01  C1   O1   C2   O5   positiv
 BGB  chir_02  C2   O2   C1   C3   negativ
 BGB  chir_03  C3   O3   C2   C4   positiv
 BGB  chir_04  C4   O4   C5   C3   negativ
 BGB  chir_05  C5   O5   C4   C6   negativ
 BGB  chir_06  CAM  O1   CAN  CAW  negativ
 BGB  chir_07  CAN  OAO  CAP  CAM  negativ
 BGB  chir_08  CAP  OAS  CAN  CAQ  negativ
 BGB  chir_09  CAT  OAU  OAS  CAW  positiv
 BGB  chir_10  CAW  OAX  CAM  CAT  positiv
 BGB  chir_11  CAY  OAX  OAZ  CBG  positiv
 BGB  chir_12  CBA  OAZ  CBB  CBC  negativ
 BGB  chir_13  CBC  OBD  CBA  CBE  positiv
 BGB  chir_14  CBE  OBF  CBG  CBC  negativ
 BGB  chir_15  CBG  OBH  CBE  CAY  negativ

