# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 27 15:22:00 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: (3R,7R,11R)-3,7,11,15-tetramethylhexadecyl alpha-D-ribopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO[C@H]1OC[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
 BXC  BXC  '(3R,7R,11R)-3,7,11,15-tetramethylhexadecyl alpha-D-ribopyranoside'  ligand  80  30  .  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_BXC
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
 BXC  CAA   C  CH3   0  -0.658   12.7553   1.1452  -1.6620
 BXC  CAB   C  CH1   0  -0.230   12.5708   1.2558  -0.1512
 BXC  CAC   C  CH3   0  -0.652   13.4354   2.3793   0.4122
 BXC  CAD   C  CH2   0  -0.393   11.1063   1.4653   0.2377
 BXC  CAE   C  CH2   0  -0.430   10.1683   0.3295  -0.1566
 BXC  CAF   C  CH2   0  -0.395    8.7570   0.5280   0.3851
 BXC  CAG   C  CH1   0  -0.223    7.7287  -0.5050  -0.0826
 BXC  CAH   C  CH3   0  -0.670    8.1212  -1.9195   0.3353
 BXC  CAI   C  CH2   0  -0.396    6.3375  -0.1256   0.4347
 BXC  CAJ   C  CH2   0  -0.431    5.1891  -0.9450  -0.1439
 BXC  CAK   C  CH2   0  -0.396    3.8332  -0.5134   0.4032
 BXC  CAL   C  CH1   0  -0.222    2.6233  -1.2343  -0.1979
 BXC  CAM   C  CH3   0  -0.671    2.6895  -2.7412   0.0369
 BXC  CAN   C  CH2   0  -0.396    1.3362  -0.6291   0.3701
 BXC  CAO   C  CH2   0  -0.432    0.0415  -1.1700  -0.2252
 BXC  CAP   C  CH2   0  -0.396   -1.1919  -0.4862   0.3537
 BXC  CAQ   C  CH1   0  -0.237   -2.5254  -0.9495  -0.2400
 BXC  CAR   C  CH3   0  -0.670   -2.7811  -2.4314   0.0297
 BXC  CAS   C  CH2   0  -0.450   -3.6598  -0.0767   0.3065
 BXC  CAT   C  CH2   0  -0.141   -4.9855  -0.2973  -0.3945
 BXC  OAU   O  O2    0  -0.509   -5.9465   0.5811   0.1748
 BXC  CAV   C  CH1   0   0.303   -7.1704   0.6072  -0.4551
 BXC  OAW   O  O2    0  -0.488   -7.8180  -0.6194  -0.2366
 BXC  CAX   C  CH2   0  -0.231   -9.0560  -0.6854  -0.9063
 BXC  CAY   C  CH1   0  -0.021  -10.0348   0.3620  -0.3869
 BXC  OAZ   O  OH1   0  -0.661  -10.4249   0.1263   0.9415
 BXC  CBA   C  CH1   0   0.033   -9.3713   1.7350  -0.5003
 BXC  OBB   O  OH1   0  -0.665  -10.1351   2.7749   0.0480
 BXC  CBC   C  CH1   0  -0.030   -7.9801   1.7718   0.1218
 BXC  OBD   O  OH1   0  -0.662   -8.0695   1.7089   1.5185
 BXC  HAA   H  HCH3  0   0.224   13.8058   0.9996  -1.9199
 BXC  HAAA  H  HCH3  0   0.227   12.1975   0.3085  -2.0841
 BXC  HAAB  H  HCH3  0   0.210   12.4151   2.0561  -2.1623
 BXC  HAB   H  HCH1  0   0.207   12.9042   0.3135   0.3012
 BXC  HAC   H  HCH3  0   0.211   13.1310   3.3464   0.0041
 BXC  HACA  H  HCH3  0   0.222   13.3517   2.4389   1.4992
 BXC  HACB  H  HCH3  0   0.223   14.4894   2.2358   0.1673
 BXC  HAD   H  HCH2  0   0.210   11.0497   1.6070   1.3232
 BXC  HADA  H  HCH2  0   0.202   10.7495   2.4034  -0.2053
 BXC  HAE   H  HCH2  0   0.211   10.1224   0.2420  -1.2468
 BXC  HAEA  H  HCH2  0   0.211   10.5835  -0.6157   0.2075
 BXC  HAF   H  HCH2  0   0.202    8.7860   0.5306   1.4817
 BXC  HAFA  H  HCH2  0   0.210    8.4066   1.5241   0.0913
 BXC  HAG   H  HCH1  0   0.202    7.6964  -0.4700  -1.1801
 BXC  HAH   H  HCH3  0   0.210    8.2148  -1.9905   1.4225
 BXC  HAHA  H  HCH3  0   0.228    7.3818  -2.6562   0.0198
 BXC  HAHB  H  HCH3  0   0.230    9.0747  -2.2204  -0.0991
 BXC  HAI   H  HCH2  0   0.201    6.3275  -0.2091   1.5287
 BXC  HAIA  H  HCH2  0   0.211    6.1587   0.9327   0.2135
 BXC  HAJ   H  HCH2  0   0.205    5.1918  -0.8501  -1.2362
 BXC  HAJA  H  HCH2  0   0.215    5.3469  -2.0048   0.0688
 BXC  HAK   H  HCH2  0   0.202    3.8237  -0.6555   1.4912
 BXC  HAKA  H  HCH2  0   0.211    3.7138   0.5639   0.2416
 BXC  HAL   H  HCH1  0   0.203    2.6295  -1.0567  -1.2818
 BXC  HAM   H  HCH3  0   0.210    2.6831  -2.9669   1.1069
 BXC  HAMA  H  HCH3  0   0.229    1.8449  -3.2618  -0.4147
 BXC  HAMB  H  HCH3  0   0.229    3.5937  -3.1797  -0.3864
 BXC  HAN   H  HCH2  0   0.202    1.3228  -0.7825   1.4565
 BXC  HANA  H  HCH2  0   0.212    1.3663   0.4567   0.2227
 BXC  HAO   H  HCH2  0   0.206    0.0547  -1.0375  -1.3132
 BXC  HAOA  H  HCH2  0   0.217   -0.0215  -2.2464  -0.0507
 BXC  HAP   H  HCH2  0   0.205   -1.2121  -0.6367   1.4401
 BXC  HAPA  H  HCH2  0   0.215   -1.0981   0.5950   0.2019
 BXC  HAQ   H  HCH1  0   0.211   -2.4719  -0.8003  -1.3267
 BXC  HAR   H  HCH3  0   0.232   -3.7065  -2.7797  -0.4295
 BXC  HARA  H  HCH3  0   0.232   -1.9818  -3.0603  -0.3616
 BXC  HARB  H  HCH3  0   0.214   -2.8534  -2.6184   1.1042
 BXC  HAS   H  HCH2  0   0.220   -3.7774  -0.2710   1.3785
 BXC  HASA  H  HCH2  0   0.227   -3.3831   0.9770   0.2035
 BXC  HAT   H  HCH2  0   0.202   -4.8801  -0.0900  -1.4680
 BXC  HATA  H  HCH2  0   0.213   -5.3148  -1.3345  -0.2923
 BXC  HAV   H  HCH1  0   0.178   -7.0512   0.7657  -1.5452
 BXC  HAX   H  HCH2  0   0.210   -8.9230  -0.5487  -1.9900
 BXC  HAXA  H  HCH2  0   0.253   -9.4531  -1.6911  -0.7554
 BXC  HAY   H  HCH1  0   0.222  -10.9060   0.3520  -1.0610
 BXC  HOAZ  H  HOH1  0   0.450  -10.9360  -0.6888   0.9597
 BXC  HBA   H  HCH1  0   0.218   -9.2140   1.8910  -1.5791
 BXC  HOBB  H  HOH1  0   0.451  -10.9703   2.8175  -0.4283
 BXC  HBC   H  HCH1  0   0.226   -7.4917   2.7033  -0.2043
 BXC  HOBD  H  HOH1  0   0.447   -7.1760   1.7643   1.8720

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
 BXC  CAA  CAB   single  1.526  0.020  1.526
 BXC  CAB  CAC   single  1.525  0.020  1.525
 BXC  CAB  CAD   single  1.530  0.020  1.530
 BXC  CAD  CAE   single  1.525  0.020  1.525
 BXC  CAE  CAF   single  1.525  0.020  1.525
 BXC  CAF  CAG   single  1.531  0.020  1.531
 BXC  CAG  CAH   single  1.526  0.020  1.526
 BXC  CAG  CAI   single  1.532  0.020  1.532
 BXC  CAI  CAJ   single  1.525  0.020  1.525
 BXC  CAJ  CAK   single  1.524  0.020  1.524
 BXC  CAK  CAL   single  1.531  0.020  1.531
 BXC  CAL  CAM   single  1.527  0.020  1.527
 BXC  CAL  CAN   single  1.531  0.020  1.531
 BXC  CAN  CAO   single  1.524  0.020  1.524
 BXC  CAO  CAP   single  1.524  0.020  1.524
 BXC  CAP  CAQ   single  1.531  0.020  1.531
 BXC  CAQ  CAR   single  1.528  0.020  1.528
 BXC  CAQ  CAS   single  1.532  0.020  1.532
 BXC  CAS  CAT   single  1.516  0.020  1.516
 BXC  CAT  OAU   single  1.421  0.020  1.421
 BXC  OAU  CAV   single  1.377  0.020  1.377
 BXC  CAV  OAW   single  1.404  0.020  1.404
 BXC  CAV  CBC   single  1.531  0.020  1.531
 BXC  OAW  CAX   single  1.409  0.020  1.409
 BXC  CAX  CAY   single  1.525  0.020  1.525
 BXC  CAY  OAZ   single  1.404  0.020  1.404
 BXC  CAY  CBA   single  1.529  0.020  1.529
 BXC  CBA  OBB   single  1.402  0.020  1.402
 BXC  CBA  CBC   single  1.524  0.020  1.524
 BXC  CBC  OBD   single  1.401  0.020  1.401
 BXC  CAA  HAA   single  0.970  0.020  1.090
 BXC  CAA  HAAA  single  0.970  0.020  1.090
 BXC  CAA  HAAB  single  0.970  0.020  1.090
 BXC  CAB  HAB   single  0.970  0.020  1.090
 BXC  CAC  HAC   single  0.970  0.020  1.090
 BXC  CAC  HACA  single  0.970  0.020  1.090
 BXC  CAC  HACB  single  0.970  0.020  1.090
 BXC  CAD  HAD   single  0.970  0.020  1.090
 BXC  CAD  HADA  single  0.970  0.020  1.090
 BXC  CAE  HAE   single  0.970  0.020  1.090
 BXC  CAE  HAEA  single  0.970  0.020  1.090
 BXC  CAF  HAF   single  0.970  0.020  1.090
 BXC  CAF  HAFA  single  0.970  0.020  1.090
 BXC  CAG  HAG   single  0.970  0.020  1.090
 BXC  CAH  HAH   single  0.970  0.020  1.090
 BXC  CAH  HAHA  single  0.970  0.020  1.090
 BXC  CAH  HAHB  single  0.970  0.020  1.090
 BXC  CAI  HAI   single  0.970  0.020  1.090
 BXC  CAI  HAIA  single  0.970  0.020  1.090
 BXC  CAJ  HAJ   single  0.970  0.020  1.090
 BXC  CAJ  HAJA  single  0.970  0.020  1.090
 BXC  CAK  HAK   single  0.970  0.020  1.090
 BXC  CAK  HAKA  single  0.970  0.020  1.090
 BXC  CAL  HAL   single  0.970  0.020  1.090
 BXC  CAM  HAM   single  0.970  0.020  1.090
 BXC  CAM  HAMA  single  0.970  0.020  1.090
 BXC  CAM  HAMB  single  0.970  0.020  1.090
 BXC  CAN  HAN   single  0.970  0.020  1.090
 BXC  CAN  HANA  single  0.970  0.020  1.090
 BXC  CAO  HAO   single  0.970  0.020  1.090
 BXC  CAO  HAOA  single  0.970  0.020  1.090
 BXC  CAP  HAP   single  0.970  0.020  1.090
 BXC  CAP  HAPA  single  0.970  0.020  1.090
 BXC  CAQ  HAQ   single  0.970  0.020  1.090
 BXC  CAR  HAR   single  0.970  0.020  1.090
 BXC  CAR  HARA  single  0.970  0.020  1.090
 BXC  CAR  HARB  single  0.970  0.020  1.090
 BXC  CAS  HAS   single  0.970  0.020  1.090
 BXC  CAS  HASA  single  0.970  0.020  1.090
 BXC  CAT  HAT   single  0.970  0.020  1.090
 BXC  CAT  HATA  single  0.970  0.020  1.090
 BXC  CAV  HAV   single  0.970  0.020  1.090
 BXC  CAX  HAX   single  0.970  0.020  1.090
 BXC  CAX  HAXA  single  0.970  0.020  1.090
 BXC  CAY  HAY   single  0.970  0.020  1.090
 BXC  OAZ  HOAZ  single  0.850  0.020  0.980
 BXC  CBA  HBA   single  0.970  0.020  1.090
 BXC  OBB  HOBB  single  0.850  0.020  0.980
 BXC  CBC  HBC   single  0.970  0.020  1.090
 BXC  OBD  HOBD  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
 BXC  HAAB  CAA  HAAA  107.63  3.000
 BXC  HAAB  CAA  HAA   107.60  3.000
 BXC  HAAA  CAA  HAA   107.36  3.000
 BXC  HAAB  CAA  CAB   110.79  3.000
 BXC  HAAA  CAA  CAB   112.14  3.000
 BXC  HAA   CAA  CAB   111.10  3.000
 BXC  HAB   CAB  CAD   107.68  3.000
 BXC  HAB   CAB  CAC   107.94  3.000
 BXC  CAD   CAB  CAC   110.36  3.000
 BXC  HAB   CAB  CAA   108.01  3.000
 BXC  CAD   CAB  CAA   112.17  3.000
 BXC  CAC   CAB  CAA   110.52  3.000
 BXC  HACB  CAC  HACA  107.73  3.000
 BXC  HACB  CAC  HAC   107.54  3.000
 BXC  HACA  CAC  HAC   107.58  3.000
 BXC  HACB  CAC  CAB   111.57  3.000
 BXC  HACA  CAC  CAB   111.37  3.000
 BXC  HAC   CAC  CAB   110.85  3.000
 BXC  HADA  CAD  HAD   105.82  3.000
 BXC  HADA  CAD  CAE   109.41  3.000
 BXC  HAD   CAD  CAE   108.70  3.000
 BXC  HADA  CAD  CAB   109.02  3.000
 BXC  HAD   CAD  CAB   108.60  3.000
 BXC  CAE   CAD  CAB   114.91  3.000
 BXC  HAEA  CAE  HAE   106.15  3.000
 BXC  HAEA  CAE  CAF   110.20  3.000
 BXC  HAE   CAE  CAF   108.99  3.000
 BXC  HAEA  CAE  CAD   108.90  3.000
 BXC  HAE   CAE  CAD   110.05  3.000
 BXC  CAF   CAE  CAD   112.37  3.000
 BXC  HAFA  CAF  HAF   105.92  3.000
 BXC  HAFA  CAF  CAG   108.46  3.000
 BXC  HAF   CAF  CAG   108.95  3.000
 BXC  HAFA  CAF  CAE   108.60  3.000
 BXC  HAF   CAF  CAE   109.33  3.000
 BXC  CAG   CAF  CAE   115.18  3.000
 BXC  HAG   CAG  CAI   107.63  3.000
 BXC  HAG   CAG  CAH   108.10  3.000
 BXC  CAI   CAG  CAH   111.75  3.000
 BXC  HAG   CAG  CAF   107.67  3.000
 BXC  CAI   CAG  CAF   109.86  3.000
 BXC  CAH   CAG  CAF   111.65  3.000
 BXC  HAHB  CAH  HAHA  106.93  3.000
 BXC  HAHB  CAH  HAH   107.66  3.000
 BXC  HAHA  CAH  HAH   107.57  3.000
 BXC  HAHB  CAH  CAG   111.82  3.000
 BXC  HAHA  CAH  CAG   111.87  3.000
 BXC  HAH   CAH  CAG   110.76  3.000
 BXC  HAIA  CAI  HAI   105.86  3.000
 BXC  HAIA  CAI  CAJ   108.63  3.000
 BXC  HAI   CAI  CAJ   109.30  3.000
 BXC  HAIA  CAI  CAG   108.61  3.000
 BXC  HAI   CAI  CAG   109.04  3.000
 BXC  CAJ   CAI  CAG   115.01  3.000
 BXC  HAJA  CAJ  HAJ   106.12  3.000
 BXC  HAJA  CAJ  CAK   109.47  3.000
 BXC  HAJ   CAJ  CAK   109.59  3.000
 BXC  HAJA  CAJ  CAI   109.79  3.000
 BXC  HAJ   CAJ  CAI   109.25  3.000
 BXC  CAK   CAJ  CAI   112.43  3.000
 BXC  HAKA  CAK  HAK   105.82  3.000
 BXC  HAKA  CAK  CAL   108.59  3.000
 BXC  HAK   CAK  CAL   108.74  3.000
 BXC  HAKA  CAK  CAJ   108.80  3.000
 BXC  HAK   CAK  CAJ   109.08  3.000
 BXC  CAL   CAK  CAJ   115.38  3.000
 BXC  HAL   CAL  CAN   107.87  3.000
 BXC  HAL   CAL  CAM   108.13  3.000
 BXC  CAN   CAL  CAM   111.69  3.000
 BXC  HAL   CAL  CAK   107.86  3.000
 BXC  CAN   CAL  CAK   109.41  3.000
 BXC  CAM   CAL  CAK   111.72  3.000
 BXC  HAMB  CAM  HAMA  106.83  3.000
 BXC  HAMB  CAM  HAM   107.56  3.000
 BXC  HAMA  CAM  HAM   107.59  3.000
 BXC  HAMB  CAM  CAL   111.92  3.000
 BXC  HAMA  CAM  CAL   111.96  3.000
 BXC  HAM   CAM  CAL   110.73  3.000
 BXC  HANA  CAN  HAN   105.78  3.000
 BXC  HANA  CAN  CAO   108.80  3.000
 BXC  HAN   CAN  CAO   109.07  3.000
 BXC  HANA  CAN  CAL   108.57  3.000
 BXC  HAN   CAN  CAL   108.80  3.000
 BXC  CAO   CAN  CAL   115.39  3.000
 BXC  HAOA  CAO  HAO   106.16  3.000
 BXC  HAOA  CAO  CAP   109.56  3.000
 BXC  HAO   CAO  CAP   109.42  3.000
 BXC  HAOA  CAO  CAN   109.65  3.000
 BXC  HAO   CAO  CAN   109.54  3.000
 BXC  CAP   CAO  CAN   112.31  3.000
 BXC  HAPA  CAP  HAP   105.91  3.000
 BXC  HAPA  CAP  CAQ   108.62  3.000
 BXC  HAP   CAP  CAQ   109.05  3.000
 BXC  HAPA  CAP  CAO   108.71  3.000
 BXC  HAP   CAP  CAO   109.23  3.000
 BXC  CAQ   CAP  CAO   114.93  3.000
 BXC  HAQ   CAQ  CAS   108.16  3.000
 BXC  HAQ   CAQ  CAR   108.34  3.000
 BXC  CAS   CAQ  CAR   111.45  3.000
 BXC  HAQ   CAQ  CAP   107.47  3.000
 BXC  CAS   CAQ  CAP   109.52  3.000
 BXC  CAR   CAQ  CAP   111.76  3.000
 BXC  HARB  CAR  HARA  107.62  3.000
 BXC  HARB  CAR  HAR   107.65  3.000
 BXC  HARA  CAR  HAR   106.68  3.000
 BXC  HARB  CAR  CAQ   110.52  3.000
 BXC  HARA  CAR  CAQ   111.94  3.000
 BXC  HAR   CAR  CAQ   112.18  3.000
 BXC  HASA  CAS  HAS   106.85  3.000
 BXC  HASA  CAS  CAT   108.52  3.000
 BXC  HAS   CAS  CAT   109.44  3.000
 BXC  HASA  CAS  CAQ   109.13  3.000
 BXC  HAS   CAS  CAQ   109.11  3.000
 BXC  CAT   CAS  CAQ   113.56  3.000
 BXC  HATA  CAT  HAT   107.43  3.000
 BXC  HATA  CAT  OAU   110.21  3.000
 BXC  HAT   CAT  OAU   109.86  3.000
 BXC  HATA  CAT  CAS   111.00  3.000
 BXC  HAT   CAT  CAS   109.91  3.000
 BXC  OAU   CAT  CAS   108.43  3.000
 BXC  CAV   OAU  CAT   115.44  3.000
 BXC  HAV   CAV  CBC   108.58  3.000
 BXC  HAV   CAV  OAW   109.13  3.000
 BXC  CBC   CAV  OAW   111.22  3.000
 BXC  HAV   CAV  OAU   110.93  3.000
 BXC  CBC   CAV  OAU   108.19  3.000
 BXC  OAW   CAV  OAU   108.80  3.000
 BXC  CAX   OAW  CAV   111.85  3.000
 BXC  HAXA  CAX  HAX   107.13  3.000
 BXC  HAXA  CAX  CAY   110.63  3.000
 BXC  HAX   CAX  CAY   109.14  3.000
 BXC  HAXA  CAX  OAW   107.28  3.000
 BXC  HAX   CAX  OAW   110.85  3.000
 BXC  CAY   CAX  OAW   111.71  3.000
 BXC  HAY   CAY  CBA   107.81  3.000
 BXC  HAY   CAY  OAZ   110.96  3.000
 BXC  CBA   CAY  OAZ   109.96  3.000
 BXC  HAY   CAY  CAX   107.04  3.000
 BXC  CBA   CAY  CAX   108.24  3.000
 BXC  OAZ   CAY  CAX   112.66  3.000
 BXC  HOAZ  OAZ  CAY   107.92  3.000
 BXC  HBA   CBA  CBC   105.43  3.000
 BXC  HBA   CBA  OBB   110.84  3.000
 BXC  CBC   CBA  OBB   108.65  3.000
 BXC  HBA   CBA  CAY   105.17  3.000
 BXC  CBC   CBA  CAY   112.80  3.000
 BXC  OBB   CBA  CAY   113.62  3.000
 BXC  HOBB  OBB  CBA   108.18  3.000
 BXC  HBC   CBC  OBD   111.20  3.000
 BXC  HBC   CBC  CBA   107.72  3.000
 BXC  OBD   CBC  CBA   110.33  3.000
 BXC  HBC   CBC  CAV   107.29  3.000
 BXC  OBD   CBC  CAV   112.04  3.000
 BXC  CBA   CBC  CAV   108.09  3.000
 BXC  HOBD  OBD  CBC   107.72  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
 BXC  Var_01  CAY  CAX  OAW  CAV   -63.21  30.0  1
 BXC  Var_02  HAT  CAT  OAU  CAV    52.98  30.0  1
 BXC  Var_03  CAE  CAD  CAB  CAA    61.98  30.0  3
 BXC  Var_04  CAF  CAE  CAD  CAB   173.96  30.0  3
 BXC  Var_05  CAG  CAF  CAE  CAD   174.43  30.0  3
 BXC  Var_06  CAK  CAJ  CAI  CAG  -179.64  30.0  3
 BXC  Var_07  CAL  CAK  CAJ  CAI   176.39  30.0  3
 BXC  Var_08  CAP  CAO  CAN  CAL  -177.98  30.0  3
 BXC  Var_09  CAQ  CAP  CAO  CAN   177.91  30.0  3
 BXC  Var_10  OAU  CAT  CAS  CAQ  -178.76  30.0  3
 BXC  Var_11  HAC  CAC  CAB  CAA    63.05  30.0  3
 BXC  Var_12  HAA  CAA  CAB  CAC    56.20  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
 BXC  chir_01  CAG  CAF  CAH  CAI  negativ
 BXC  chir_02  CAL  CAK  CAM  CAN  negativ
 BXC  chir_03  CAQ  CAP  CAR  CAS  negativ
 BXC  chir_04  CAV  OAU  OAW  CBC  negativ
 BXC  chir_05  CAY  OAZ  CBA  CAX  negativ
 BXC  chir_06  CBA  OBB  CBC  CAY  negativ
 BXC  chir_07  CBC  OBD  CAV  CBA  negativ

