BHK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAH | CAI | doub | 1.38Å | 1.39Å | Aromatic |
| CAH | CAG | sing | 1.38Å | 1.39Å | Aromatic |
| CAI | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAK | doub | 1.38Å | 1.39Å | Aromatic |
| CAK | CAL | sing | 1.38Å | 1.39Å | Aromatic |
| CAL | CAG | doub | 1.38Å | 1.39Å | Aromatic |
| CAG | CAD | sing | 1.51Å | 1.53Å | |
| CAD | CAB | sing | 1.53Å | 1.53Å | |
| CAB | CAC | sing | 1.51Å | 1.53Å | |
| CAB | CAA | sing | 1.53Å | 1.53Å | |
| CAC | OAN | sing | 1.34Å | 1.25Å | |
| CAC | OAM | doub | 1.21Å | 1.25Å | |
| CAA | CAE | sing | 1.51Å | 1.53Å | |
| CAE | OAO | doub | 1.21Å | 1.23Å | |
| CAE | CAF | sing | 1.51Å | 1.53Å | |
| CAF | OAP | sing | 1.43Å | 1.43Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.09Å | 1.10Å | |
| CAD | HADA | sing | 1.09Å | 1.10Å | |
| CAB | HAB | sing | 1.09Å | 1.10Å | |
| OAN | HOAN | sing | 0.97Å | 0.95Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAF | HAF | sing | 1.09Å | 1.10Å | |
| CAF | HAFA | sing | 1.09Å | 1.10Å | |
| OAP | HOAP | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAI | CAH | CAG | 120.0° | 120.0° |
| CAH | CAI | CAJ | 120.1° | 120.0° |
| CAI | CAH | HAH | 120.0° | 120.0° |
| CAH | CAI | HAI | 120.0° | 120.0° |
| CAH | CAG | CAL | 120.0° | 120.0° |
| CAH | CAG | CAD | 120.2° | 120.0° |
| CAG | CAH | HAH | 120.0° | 120.0° |
| CAI | CAJ | CAK | 120.0° | 120.0° |
| CAJ | CAI | HAI | 120.0° | 120.0° |
| CAI | CAJ | HAJ | 120.0° | 119.9° |
| CAJ | CAK | CAL | 120.0° | 120.0° |
| CAK | CAJ | HAJ | 120.0° | 120.0° |
| CAJ | CAK | HAK | 120.0° | 120.0° |
| CAK | CAL | CAG | 120.0° | 120.0° |
| CAL | CAK | HAK | 120.0° | 120.0° |
| CAK | CAL | HAL | 120.0° | 120.0° |
| CAL | CAG | CAD | 119.8° | 120.0° |
| CAG | CAL | HAL | 120.0° | 120.0° |
| CAG | CAD | CAB | 110.6° | 109.5° |
| CAG | CAD | HAD | 109.1° | 109.5° |
| CAG | CAD | HADA | 108.8° | 109.5° |
| CAD | CAB | CAC | 109.2° | 109.5° |
| CAD | CAB | CAA | 109.7° | 109.5° |
| CAB | CAD | HAD | 109.1° | 109.4° |
| CAB | CAD | HADA | 108.8° | 109.4° |
| CAD | CAB | HAB | 109.5° | 109.4° |
| CAC | CAB | CAA | 109.2° | 109.5° |
| CAB | CAC | OAN | 117.0° | 120.0° |
| CAB | CAC | OAM | 117.1° | 120.1° |
| CAC | CAB | HAB | 109.9° | 109.5° |
| CAB | CAA | CAE | 110.7° | 109.5° |
| CAA | CAB | HAB | 109.4° | 109.5° |
| CAB | CAA | HAA | 109.1° | 109.5° |
| CAB | CAA | HAAA | 108.8° | 109.5° |
| OAN | CAC | OAM | 125.9° | 119.9° |
| CAC | OAN | HOAN | 109.5° | 117.0° |
| CAA | CAE | OAO | 120.3° | 120.0° |
| CAA | CAE | CAF | 119.4° | 120.0° |
| CAE | CAA | HAA | 109.1° | 109.5° |
| CAE | CAA | HAAA | 108.8° | 109.5° |
| OAO | CAE | CAF | 120.4° | 120.0° |
| CAE | CAF | OAP | 110.9° | 109.4° |
| CAE | CAF | HAF | 109.0° | 109.5° |
| CAE | CAF | HAFA | 108.7° | 109.5° |
| OAP | CAF | HAF | 109.0° | 109.5° |
| OAP | CAF | HAFA | 108.7° | 109.5° |
| CAF | OAP | HOAP | 109.5° | 113.9° |
| HAD | CAD | HADA | 110.4° | 109.5° |
| HAA | CAA | HAAA | 110.4° | 109.5° |
| HAF | CAF | HAFA | 110.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAI | CAH | CAG | HAH | 180.0° | 179.7° |
| CAH | CAI | CAJ | HAI | 180.0° | 180.0° |
| CAH | CAI | CAJ | CAK | 0.0° | 0.0° |
| CAI | CAH | CAG | CAL | 0.1° | 0.1° |
| CAI | CAH | CAG | CAD | 179.7° | 180.0° |
| CAH | CAI | CAJ | HAJ | 180.0° | 180.0° |
| CAG | CAH | CAI | CAJ | 0.1° | 0.0° |
| CAH | CAG | CAL | CAK | 0.0° | 0.1° |
| CAH | CAG | CAL | CAD | 179.6° | 179.9° |
| CAH | CAG | CAD | CAB | 115.3° | 90.0° |
| CAG | CAH | CAI | HAI | 179.9° | 180.0° |
| CAH | CAG | CAL | HAL | 180.0° | 180.0° |
| CAH | CAG | CAD | HAD | 4.7° | 150.1° |
| CAH | CAG | CAD | HADA | 125.2° | 30.0° |
| CAI | CAJ | CAK | HAJ | 180.0° | 179.9° |
| CAI | CAJ | CAK | CAL | 0.0° | 0.1° |
| CAJ | CAI | CAH | HAH | 180.0° | 179.7° |
| CAI | CAJ | CAK | HAK | 179.9° | 179.9° |
| CAJ | CAK | CAL | HAK | 180.0° | 180.0° |
| CAJ | CAK | CAL | CAG | 0.0° | 0.1° |
| CAK | CAJ | CAI | HAI | 180.0° | 180.0° |
| CAJ | CAK | CAL | HAL | 179.9° | 180.0° |
| CAK | CAL | CAG | HAL | 180.0° | 179.9° |
| CAK | CAL | CAG | CAD | 179.7° | 180.0° |
| CAL | CAK | CAJ | HAJ | 180.0° | 180.0° |
| CAL | CAG | CAD | CAB | 64.3° | 90.1° |
| CAL | CAG | CAH | HAH | 180.0° | 179.6° |
| CAG | CAL | CAK | HAK | 179.9° | 179.9° |
| CAL | CAG | CAD | HAD | 175.7° | 29.9° |
| CAL | CAG | CAD | HADA | 55.2° | 149.9° |
| CAG | CAD | CAB | HAD | 120.0° | 120.0° |
| CAG | CAD | CAB | HADA | 119.5° | 120.0° |
| CAG | CAD | CAB | CAC | 68.4° | 65.0° |
| CAG | CAD | CAB | CAA | 172.0° | 175.0° |
| CAD | CAG | CAH | HAH | 0.3° | 0.3° |
| CAD | CAG | CAL | HAL | 0.4° | 0.1° |
| CAG | CAD | HAD | HADA | 119.5° | 120.1° |
| CAG | CAD | CAB | HAB | 52.0° | 55.0° |
| CAD | CAB | CAC | CAA | 119.9° | 120.0° |
| CAD | CAB | CAC | HAB | 120.1° | 120.0° |
| CAD | CAB | CAA | HAB | 120.1° | 120.0° |
| CAD | CAB | CAC | OAN | 26.7° | 180.0° |
| CAD | CAB | CAC | OAM | 153.5° | 0.0° |
| CAD | CAB | CAA | CAE | 169.5° | 175.0° |
| CAB | CAD | HAD | HADA | 119.5° | 119.9° |
| CAD | CAB | CAA | HAA | 70.5° | 65.0° |
| CAD | CAB | CAA | HAAA | 50.0° | 55.0° |
| CAC | CAB | CAA | HAB | 120.3° | 120.0° |
| CAB | CAC | OAN | OAM | 179.8° | 180.0° |
| CAC | CAB | CAA | CAE | 70.9° | 65.0° |
| CAC | CAB | CAD | HAD | 51.6° | 55.0° |
| CAC | CAB | CAD | HADA | 172.1° | 175.0° |
| CAB | CAC | OAN | HOAN | 179.8° | 180.0° |
| CAC | CAB | CAA | HAA | 49.1° | 55.0° |
| CAC | CAB | CAA | HAAA | 169.5° | 175.0° |
| CAA | CAB | CAC | OAN | 93.2° | 60.0° |
| CAA | CAB | CAC | OAM | 86.6° | 120.0° |
| CAB | CAA | CAE | HAA | 120.0° | 120.0° |
| CAB | CAA | CAE | HAAA | 119.5° | 120.0° |
| CAB | CAA | CAE | OAO | 17.7° | 0.1° |
| CAB | CAA | CAE | CAF | 163.1° | 180.0° |
| CAA | CAB | CAD | HAD | 67.9° | 65.0° |
| CAA | CAB | CAD | HADA | 52.5° | 55.0° |
| CAB | CAA | HAA | HAAA | 119.5° | 120.0° |
| OAN | CAC | CAB | HAB | 146.7° | 60.0° |
| OAM | CAC | CAB | HAB | 33.4° | 120.0° |
| OAM | CAC | OAN | HOAN | 0.0° | 0.0° |
| CAA | CAE | OAO | CAF | 179.2° | 179.9° |
| CAA | CAE | CAF | OAP | 173.6° | 180.0° |
| CAE | CAA | CAB | HAB | 49.4° | 55.0° |
| CAE | CAA | HAA | HAAA | 119.6° | 120.0° |
| CAA | CAE | CAF | HAF | 53.6° | 60.0° |
| CAA | CAE | CAF | HAFA | 67.0° | 60.1° |
| OAO | CAE | CAF | OAP | 7.2° | 0.1° |
| OAO | CAE | CAA | HAA | 137.7° | 119.9° |
| OAO | CAE | CAA | HAAA | 101.8° | 120.0° |
| OAO | CAE | CAF | HAF | 127.2° | 119.9° |
| OAO | CAE | CAF | HAFA | 112.2° | 120.0° |
| CAE | CAF | OAP | HAF | 120.0° | 120.0° |
| CAE | CAF | OAP | HAFA | 119.4° | 120.0° |
| CAF | CAE | CAA | HAA | 43.1° | 60.0° |
| CAF | CAE | CAA | HAAA | 77.5° | 60.0° |
| CAE | CAF | HAF | HAFA | 119.4° | 120.1° |
| CAE | CAF | OAP | HOAP | 150.1° | 180.0° |
| OAP | CAF | HAF | HAFA | 119.4° | 120.0° |
| HAH | CAH | CAI | HAI | 0.0° | 0.3° |
| HAI | CAI | CAJ | HAJ | 0.0° | 0.1° |
| HAJ | CAJ | CAK | HAK | 0.0° | 0.0° |
| HAK | CAK | CAL | HAL | 0.1° | 0.0° |
| HAD | CAD | CAB | HAB | 172.0° | 175.0° |
| HADA | CAD | CAB | HAB | 67.5° | 65.0° |
| HAB | CAB | CAA | HAA | 169.4° | 175.0° |
| HAB | CAB | CAA | HAAA | 70.1° | 65.0° |
| HAF | CAF | OAP | HOAP | 30.1° | 60.0° |
| HAFA | CAF | OAP | HOAP | 90.4° | 60.0° |
