B70
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAJ | CAH | doub | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAT | sing | 1.39Å | 1.39Å | Aromatic |
| CAH | CAG | sing | 1.38Å | 1.39Å | Aromatic |
| CAG | CAI | doub | 1.38Å | 1.39Å | Aromatic |
| CAI | CAK | sing | 1.38Å | 1.39Å | Aromatic |
| CAK | CAT | doub | 1.39Å | 1.39Å | Aromatic |
| CAT | CAU | sing | 1.48Å | 1.39Å | |
| CAU | CAO | doub | 1.39Å | 1.39Å | Aromatic |
| CAU | CAN | sing | 1.39Å | 1.39Å | Aromatic |
| CAO | CAM | sing | 1.38Å | 1.39Å | Aromatic |
| CAM | CAS | doub | 1.38Å | 1.39Å | Aromatic |
| CAN | CAL | doub | 1.38Å | 1.39Å | Aromatic |
| CAL | CAS | sing | 1.38Å | 1.39Å | Aromatic |
| CAS | CAQ | sing | 1.51Å | 1.53Å | |
| CAQ | CAP | sing | 1.53Å | 1.53Å | |
| CAP | CAR | sing | 1.53Å | 1.53Å | |
| CAR | CAV | sing | 1.53Å | 1.53Å | |
| CAV | SAX | sing | 1.81Å | 1.83Å | |
| SAX | OAF | doub | 1.42Å | 1.43Å | |
| SAX | OAE | sing | 1.52Å | 1.50Å | |
| SAX | OAD | doub | 1.42Å | 1.50Å | |
| CAV | PAW | sing | 1.82Å | 1.84Å | |
| PAW | OAA | doub | 1.48Å | 1.48Å | |
| PAW | OAB | sing | 1.61Å | 1.61Å | |
| PAW | OAC | sing | 1.61Å | 1.61Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAO | HAO | sing | 1.08Å | 1.08Å | |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CAN | HAN | sing | 1.08Å | 1.08Å | |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAQ | HAQ | sing | 1.09Å | 1.10Å | |
| CAQ | HAQA | sing | 1.09Å | 1.10Å | |
| CAP | HAP | sing | 1.09Å | 1.10Å | |
| CAP | HAPA | sing | 1.09Å | 1.10Å | |
| CAR | HAR | sing | 1.09Å | 1.10Å | |
| CAR | HARA | sing | 1.09Å | 1.10Å | |
| CAV | HAV | sing | 1.09Å | 1.10Å | |
| OAB | H1 | sing | 0.97Å | 0.95Å | |
| OAC | H2 | sing | 0.97Å | 0.95Å | |
| OAE | H3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAH | CAJ | CAT | 120.3° | 119.9° |
| CAJ | CAH | CAG | 120.2° | 120.1° |
| CAH | CAJ | HAJ | 119.8° | 120.1° |
| CAJ | CAH | HAH | 119.9° | 119.9° |
| CAJ | CAT | CAK | 119.4° | 119.8° |
| CAJ | CAT | CAU | 120.6° | 120.1° |
| CAT | CAJ | HAJ | 119.9° | 120.0° |
| CAH | CAG | CAI | 119.5° | 120.2° |
| CAG | CAH | HAH | 119.9° | 120.0° |
| CAH | CAG | HAG | 120.3° | 119.9° |
| CAG | CAI | CAK | 120.2° | 120.2° |
| CAI | CAG | HAG | 120.2° | 119.9° |
| CAG | CAI | HAI | 119.9° | 119.9° |
| CAI | CAK | CAT | 120.3° | 119.8° |
| CAK | CAI | HAI | 119.9° | 119.9° |
| CAI | CAK | HAK | 119.9° | 120.1° |
| CAK | CAT | CAU | 119.9° | 120.1° |
| CAT | CAK | HAK | 119.8° | 120.0° |
| CAT | CAU | CAO | 119.6° | 120.1° |
| CAT | CAU | CAN | 120.9° | 120.1° |
| CAO | CAU | CAN | 119.5° | 119.8° |
| CAU | CAO | CAM | 120.4° | 119.9° |
| CAU | CAO | HAO | 119.8° | 120.1° |
| CAU | CAN | CAL | 120.1° | 119.9° |
| CAU | CAN | HAN | 120.0° | 120.1° |
| CAO | CAM | CAS | 120.2° | 120.1° |
| CAM | CAO | HAO | 119.8° | 120.0° |
| CAO | CAM | HAM | 119.9° | 120.0° |
| CAM | CAS | CAL | 119.4° | 120.2° |
| CAM | CAS | CAQ | 119.8° | 119.9° |
| CAS | CAM | HAM | 119.9° | 119.9° |
| CAN | CAL | CAS | 120.4° | 120.1° |
| CAL | CAN | HAN | 119.9° | 120.0° |
| CAN | CAL | HAL | 119.8° | 120.0° |
| CAL | CAS | CAQ | 120.7° | 119.9° |
| CAS | CAL | HAL | 119.8° | 119.9° |
| CAS | CAQ | CAP | 111.4° | 109.5° |
| CAS | CAQ | HAQ | 109.0° | 109.5° |
| CAS | CAQ | HAQA | 109.0° | 109.5° |
| CAQ | CAP | CAR | 111.8° | 109.5° |
| CAP | CAQ | HAQ | 109.0° | 109.4° |
| CAP | CAQ | HAQA | 109.0° | 109.5° |
| CAQ | CAP | HAP | 108.9° | 109.5° |
| CAQ | CAP | HAPA | 108.9° | 109.5° |
| CAP | CAR | CAV | 112.6° | 109.5° |
| CAR | CAP | HAP | 108.9° | 109.5° |
| CAR | CAP | HAPA | 108.9° | 109.5° |
| CAP | CAR | HAR | 108.7° | 109.5° |
| CAP | CAR | HARA | 108.7° | 109.5° |
| CAR | CAV | SAX | 111.8° | 109.5° |
| CAR | CAV | PAW | 111.1° | 109.4° |
| CAV | CAR | HAR | 108.7° | 109.5° |
| CAV | CAR | HARA | 108.7° | 109.5° |
| CAR | CAV | HAV | 110.1° | 109.5° |
| CAV | SAX | OAF | 109.1° | 110.5° |
| CAV | SAX | OAE | 110.5° | 104.5° |
| CAV | SAX | OAD | 109.8° | 110.6° |
| SAX | CAV | PAW | 110.2° | 109.5° |
| SAX | CAV | HAV | 106.8° | 109.5° |
| OAF | SAX | OAE | 108.8° | 104.3° |
| OAF | SAX | OAD | 109.6° | 121.0° |
| OAE | SAX | OAD | 109.0° | 104.3° |
| SAX | OAE | H3 | 109.5° | 114.0° |
| CAV | PAW | OAA | 111.8° | 109.5° |
| CAV | PAW | OAB | 107.7° | 109.5° |
| CAV | PAW | OAC | 105.4° | 109.5° |
| PAW | CAV | HAV | 106.7° | 109.5° |
| OAA | PAW | OAB | 112.2° | 109.5° |
| OAA | PAW | OAC | 113.3° | 109.5° |
| OAB | PAW | OAC | 105.9° | 109.5° |
| PAW | OAB | H1 | 109.5° | 114.0° |
| PAW | OAC | H2 | 109.5° | 114.0° |
| HAQ | CAQ | HAQA | 109.5° | 109.4° |
| HAP | CAP | HAPA | 109.5° | 109.5° |
| HAR | CAR | HARA | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAH | CAJ | CAT | HAJ | 180.0° | 179.7° |
| CAJ | CAH | CAG | HAH | 180.0° | 179.9° |
| CAJ | CAH | CAG | CAI | 0.3° | 0.1° |
| CAH | CAJ | CAT | CAK | 0.7° | 0.1° |
| CAH | CAJ | CAT | CAU | 176.6° | 180.0° |
| CAJ | CAH | CAG | HAG | 179.7° | 180.0° |
| CAT | CAJ | CAH | CAG | 0.2° | 0.1° |
| CAJ | CAT | CAK | CAI | 0.7° | 0.1° |
| CAJ | CAT | CAK | CAU | 177.3° | 180.0° |
| CAJ | CAT | CAU | CAO | 161.1° | 180.0° |
| CAJ | CAT | CAU | CAN | 18.7° | 0.3° |
| CAT | CAJ | CAH | HAH | 179.8° | 180.0° |
| CAJ | CAT | CAK | HAK | 179.2° | 180.0° |
| CAH | CAG | CAI | HAG | 180.0° | 180.0° |
| CAH | CAG | CAI | CAK | 0.3° | 0.1° |
| CAG | CAH | CAJ | HAJ | 179.8° | 179.8° |
| CAH | CAG | CAI | HAI | 179.7° | 180.0° |
| CAG | CAI | CAK | HAI | 180.0° | 179.9° |
| CAG | CAI | CAK | CAT | 0.3° | 0.1° |
| CAI | CAG | CAH | HAH | 179.7° | 180.0° |
| CAG | CAI | CAK | HAK | 179.7° | 180.0° |
| CAI | CAK | CAT | HAK | 180.0° | 180.0° |
| CAI | CAK | CAT | CAU | 176.6° | 180.0° |
| CAK | CAI | CAG | HAG | 179.7° | 180.0° |
| CAK | CAT | CAU | CAO | 16.2° | 0.0° |
| CAK | CAT | CAU | CAN | 164.0° | 179.8° |
| CAK | CAT | CAJ | HAJ | 179.3° | 179.8° |
| CAT | CAK | CAI | HAI | 179.7° | 180.0° |
| CAT | CAU | CAO | CAN | 179.8° | 179.7° |
| CAT | CAU | CAO | CAM | 179.8° | 180.0° |
| CAT | CAU | CAN | CAL | 179.7° | 180.0° |
| CAU | CAT | CAJ | HAJ | 3.4° | 0.3° |
| CAU | CAT | CAK | HAK | 3.4° | 0.0° |
| CAT | CAU | CAO | HAO | 0.2° | 0.0° |
| CAT | CAU | CAN | HAN | 0.3° | 0.1° |
| CAU | CAO | CAM | HAO | 180.0° | 180.0° |
| CAU | CAO | CAM | CAS | 0.1° | 0.0° |
| CAO | CAU | CAN | CAL | 0.5° | 0.2° |
| CAU | CAO | CAM | HAM | 179.9° | 180.0° |
| CAO | CAU | CAN | HAN | 179.5° | 179.7° |
| CAN | CAU | CAO | CAM | 0.4° | 0.3° |
| CAU | CAN | CAL | HAN | 180.0° | 179.9° |
| CAU | CAN | CAL | CAS | 0.1° | 0.1° |
| CAN | CAU | CAO | HAO | 179.6° | 179.8° |
| CAU | CAN | CAL | HAL | 179.9° | 180.0° |
| CAO | CAM | CAS | HAM | 180.0° | 180.0° |
| CAO | CAM | CAS | CAL | 0.4° | 0.3° |
| CAO | CAM | CAS | CAQ | 177.9° | 180.0° |
| CAM | CAS | CAL | CAN | 0.3° | 0.3° |
| CAM | CAS | CAL | CAQ | 178.3° | 179.7° |
| CAM | CAS | CAQ | CAP | 121.6° | 90.0° |
| CAS | CAM | CAO | HAO | 179.9° | 180.0° |
| CAM | CAS | CAL | HAL | 179.7° | 179.7° |
| CAM | CAS | CAQ | HAQ | 118.1° | 150.0° |
| CAM | CAS | CAQ | HAQA | 1.4° | 30.0° |
| CAN | CAL | CAS | HAL | 180.0° | 180.0° |
| CAN | CAL | CAS | CAQ | 178.0° | 179.9° |
| CAL | CAS | CAQ | CAP | 56.7° | 89.7° |
| CAL | CAS | CAM | HAM | 179.6° | 179.7° |
| CAS | CAL | CAN | HAN | 179.9° | 180.0° |
| CAL | CAS | CAQ | HAQ | 63.6° | 30.2° |
| CAL | CAS | CAQ | HAQA | 176.9° | 150.3° |
| CAS | CAQ | CAP | HAQ | 120.3° | 120.0° |
| CAS | CAQ | CAP | HAQA | 120.3° | 120.0° |
| CAS | CAQ | CAP | CAR | 176.6° | 180.0° |
| CAQ | CAS | CAM | HAM | 2.1° | 0.1° |
| CAQ | CAS | CAL | HAL | 2.0° | 0.0° |
| CAS | CAQ | HAQ | HAQA | 119.1° | 120.0° |
| CAS | CAQ | CAP | HAP | 56.3° | 60.0° |
| CAS | CAQ | CAP | HAPA | 63.0° | 60.0° |
| CAQ | CAP | CAR | HAP | 120.3° | 120.0° |
| CAQ | CAP | CAR | HAPA | 120.4° | 120.0° |
| CAQ | CAP | CAR | CAV | 61.9° | 180.0° |
| CAP | CAQ | HAQ | HAQA | 119.1° | 120.0° |
| CAQ | CAP | HAP | HAPA | 118.9° | 120.0° |
| CAQ | CAP | CAR | HAR | 58.6° | 60.0° |
| CAQ | CAP | CAR | HARA | 177.6° | 60.0° |
| CAP | CAR | CAV | HAR | 120.5° | 120.0° |
| CAP | CAR | CAV | HARA | 120.5° | 120.0° |
| CAP | CAR | CAV | SAX | 174.2° | 65.0° |
| CAP | CAR | CAV | PAW | 62.2° | 175.0° |
| CAR | CAP | CAQ | HAQ | 63.1° | 60.0° |
| CAR | CAP | CAQ | HAQA | 56.4° | 60.0° |
| CAR | CAP | HAP | HAPA | 118.9° | 120.0° |
| CAP | CAR | HAR | HARA | 118.5° | 120.0° |
| CAP | CAR | CAV | HAV | 55.7° | 55.0° |
| CAR | CAV | SAX | PAW | 124.0° | 120.0° |
| CAR | CAV | SAX | HAV | 120.5° | 120.0° |
| CAR | CAV | SAX | OAF | 69.2° | 51.7° |
| CAR | CAV | SAX | OAE | 171.2° | 60.0° |
| CAR | CAV | SAX | OAD | 51.0° | 171.6° |
| CAR | CAV | PAW | HAV | 120.0° | 120.0° |
| CAR | CAV | PAW | OAA | 98.3° | 60.0° |
| CAR | CAV | PAW | OAB | 138.1° | 180.0° |
| CAR | CAV | PAW | OAC | 25.3° | 60.0° |
| CAV | CAR | CAP | HAP | 177.8° | 60.0° |
| CAV | CAR | CAP | HAPA | 58.5° | 60.0° |
| CAV | CAR | HAR | HARA | 118.6° | 120.0° |
| CAV | SAX | OAF | OAE | 120.7° | 111.7° |
| CAV | SAX | OAF | OAD | 120.2° | 131.5° |
| CAV | SAX | OAE | OAD | 120.7° | 116.1° |
| SAX | CAV | PAW | HAV | 115.5° | 120.0° |
| SAX | CAV | PAW | OAA | 137.3° | 180.0° |
| SAX | CAV | PAW | OAB | 13.6° | 60.0° |
| SAX | CAV | PAW | OAC | 99.2° | 60.0° |
| SAX | CAV | CAR | HAR | 53.8° | 55.0° |
| SAX | CAV | CAR | HARA | 65.3° | 175.0° |
| CAV | SAX | OAE | H3 | 119.8° | 180.0° |
| OAF | SAX | OAE | OAD | 119.5° | 127.9° |
| OAF | SAX | CAV | PAW | 166.8° | 171.6° |
| OAF | SAX | CAV | HAV | 51.4° | 68.4° |
| OAF | SAX | OAE | H3 | 0.0° | 63.9° |
| OAE | SAX | CAV | PAW | 47.2° | 60.0° |
| OAE | SAX | CAV | HAV | 68.3° | 180.0° |
| OAD | SAX | CAV | PAW | 73.1° | 51.6° |
| OAD | SAX | CAV | HAV | 171.5° | 68.4° |
| OAD | SAX | OAE | H3 | 119.5° | 63.9° |
| CAV | PAW | OAA | OAB | 121.1° | 120.0° |
| CAV | PAW | OAA | OAC | 119.0° | 120.0° |
| CAV | PAW | OAB | OAC | 112.5° | 120.0° |
| PAW | CAV | CAR | HAR | 177.3° | 65.0° |
| PAW | CAV | CAR | HARA | 58.3° | 55.0° |
| CAV | PAW | OAB | H1 | 123.4° | 180.0° |
| CAV | PAW | OAC | H2 | 122.5° | 60.0° |
| OAA | PAW | OAB | OAC | 124.1° | 120.0° |
| OAA | PAW | CAV | HAV | 21.7° | 60.0° |
| OAA | PAW | OAB | H1 | 0.0° | 60.0° |
| OAA | PAW | OAC | H2 | 0.0° | 180.0° |
| OAB | PAW | CAV | HAV | 101.9° | 60.0° |
| OAB | PAW | OAC | H2 | 123.4° | 60.0° |
| OAC | PAW | CAV | HAV | 145.3° | 180.0° |
| OAC | PAW | OAB | H1 | 124.1° | 60.0° |
| HAJ | CAJ | CAH | HAH | 0.2° | 0.3° |
| HAH | CAH | CAG | HAG | 0.3° | 0.1° |
| HAG | CAG | CAI | HAI | 0.3° | 0.1° |
| HAI | CAI | CAK | HAK | 0.3° | 0.1° |
| HAO | CAO | CAM | HAM | 0.1° | 0.1° |
| HAN | CAN | CAL | HAL | 0.1° | 0.1° |
| HAQ | CAQ | CAP | HAP | 176.6° | 180.0° |
| HAQ | CAQ | CAP | HAPA | 57.3° | 60.1° |
| HAQA | CAQ | CAP | HAP | 64.0° | 60.0° |
| HAQA | CAQ | CAP | HAPA | 176.7° | 180.0° |
| HAP | CAP | CAR | HAR | 61.8° | 180.0° |
| HAP | CAP | CAR | HARA | 57.3° | 60.0° |
| HAPA | CAP | CAR | HAR | 178.9° | 60.0° |
| HAPA | CAP | CAR | HARA | 62.0° | NaN° |
| HAR | CAR | CAV | HAV | 64.8° | 175.0° |
| HARA | CAR | CAV | HAV | 176.2° | 65.0° |
