ONB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAC | doub | 1.32Å | 1.39Å | Aromatic |
| CAA | CAE | sing | 1.47Å | 1.39Å | Aromatic |
| CAB | CAD | doub | 1.32Å | 1.39Å | Aromatic |
| CAB | CAF | sing | 1.47Å | 1.39Å | Aromatic |
| CAC | CAG | sing | 1.47Å | 1.39Å | Aromatic |
| CAD | CAH | sing | 1.47Å | 1.39Å | Aromatic |
| CAE | CAL | doub | 1.32Å | 1.39Å | Aromatic |
| CAF | CAM | doub | 1.32Å | 1.40Å | Aromatic |
| CAG | CAN | doub | 1.32Å | 1.40Å | Aromatic |
| CAH | CAO | doub | 1.32Å | 1.39Å | Aromatic |
| CAI | CAJ | doub | 1.29Å | 1.52Å | |
| CAI | CAL | sing | 1.47Å | 1.51Å | |
| CAJ | CAM | sing | 1.47Å | 1.52Å | |
| NAK | CAN | sing | 1.39Å | 1.36Å | |
| NAK | CAO | sing | 1.39Å | 1.36Å | |
| CAL | CAN | sing | 1.47Å | 1.39Å | Aromatic |
| CAM | CAO | sing | 1.47Å | 1.40Å | Aromatic |
| CAA | HAA | sing | 1.08Å | 1.08Å | |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| NAK | HNAK | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAC | CAA | CAE | 119.7° | 119.9° |
| CAA | CAC | CAG | 120.6° | 119.9° |
| CAC | CAA | HAA | 120.2° | 120.0° |
| CAA | CAC | HAC | 119.7° | 120.1° |
| CAA | CAE | CAL | 119.6° | 120.3° |
| CAE | CAA | HAA | 120.2° | 120.1° |
| CAA | CAE | HAE | 120.2° | 119.8° |
| CAD | CAB | CAF | 119.2° | 119.9° |
| CAB | CAD | CAH | 120.3° | 119.9° |
| CAD | CAB | HAB | 120.4° | 120.0° |
| CAB | CAD | HAD | 119.9° | 120.1° |
| CAB | CAF | CAM | 120.9° | 120.3° |
| CAF | CAB | HAB | 120.4° | 120.1° |
| CAB | CAF | HAF | 119.5° | 119.8° |
| CAC | CAG | CAN | 119.7° | 120.3° |
| CAG | CAC | HAC | 119.7° | 120.1° |
| CAC | CAG | HAG | 120.1° | 119.9° |
| CAD | CAH | CAO | 120.9° | 120.3° |
| CAH | CAD | HAD | 119.9° | 120.0° |
| CAD | CAH | HAH | 119.6° | 119.9° |
| CAE | CAL | CAI | 120.0° | 119.0° |
| CAE | CAL | CAN | 121.0° | 119.8° |
| CAL | CAE | HAE | 120.2° | 119.9° |
| CAF | CAM | CAJ | 114.3° | 118.9° |
| CAF | CAM | CAO | 119.7° | 119.9° |
| CAM | CAF | HAF | 119.5° | 119.9° |
| CAG | CAN | NAK | 122.6° | 118.8° |
| CAG | CAN | CAL | 119.4° | 119.8° |
| CAN | CAG | HAG | 120.1° | 119.8° |
| CAH | CAO | NAK | 118.3° | 118.8° |
| CAH | CAO | CAM | 119.0° | 119.8° |
| CAO | CAH | HAH | 119.6° | 119.9° |
| CAJ | CAI | CAL | 112.2° | 125.6° |
| CAI | CAJ | CAM | 117.6° | 125.6° |
| CAJ | CAI | HAI | 123.9° | 117.2° |
| CAI | CAJ | HAJ | 121.2° | 117.2° |
| CAI | CAL | CAN | 119.0° | 121.3° |
| CAL | CAI | HAI | 123.9° | 117.2° |
| CAJ | CAM | CAO | 126.0° | 121.2° |
| CAM | CAJ | HAJ | 121.2° | 117.2° |
| CAN | NAK | CAO | 115.3° | 112.7° |
| NAK | CAN | CAL | 118.1° | 121.4° |
| CAN | NAK | HNAK | 122.3° | 110.9° |
| NAK | CAO | CAM | 122.7° | 121.4° |
| CAO | NAK | HNAK | 122.4° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAC | CAA | CAE | HAA | 180.0° | 179.7° |
| CAA | CAC | CAG | HAC | 180.0° | 180.0° |
| CAC | CAA | CAE | CAL | 0.2° | 0.1° |
| CAA | CAC | CAG | CAN | 0.6° | 0.0° |
| CAC | CAA | CAE | HAE | 179.8° | 180.0° |
| CAA | CAC | CAG | HAG | 179.4° | 180.0° |
| CAE | CAA | CAC | CAG | 0.1° | 0.3° |
| CAA | CAE | CAL | HAE | 180.0° | 179.9° |
| CAA | CAE | CAL | CAI | 179.0° | 179.4° |
| CAA | CAE | CAL | CAN | 0.9° | 0.3° |
| CAE | CAA | CAC | HAC | 179.9° | 179.7° |
| CAD | CAB | CAF | HAB | 180.0° | 179.8° |
| CAB | CAD | CAH | HAD | 180.0° | 179.9° |
| CAD | CAB | CAF | CAM | 0.4° | 0.2° |
| CAB | CAD | CAH | CAO | 0.2° | 0.1° |
| CAD | CAB | CAF | HAF | 179.6° | 179.8° |
| CAB | CAD | CAH | HAH | 179.9° | 179.9° |
| CAF | CAB | CAD | CAH | 0.4° | 0.4° |
| CAB | CAF | CAM | HAF | 180.0° | 180.0° |
| CAB | CAF | CAM | CAJ | 179.6° | 179.4° |
| CAB | CAF | CAM | CAO | 0.2° | 0.3° |
| CAF | CAB | CAD | HAD | 179.6° | 179.7° |
| CAC | CAG | CAN | HAG | 180.0° | 180.0° |
| CAC | CAG | CAN | NAK | 179.1° | 179.3° |
| CAC | CAG | CAN | CAL | 1.3° | 0.3° |
| CAG | CAC | CAA | HAA | 179.9° | 179.4° |
| CAD | CAH | CAO | HAH | 180.0° | 180.0° |
| CAD | CAH | CAO | NAK | 179.0° | 179.3° |
| CAD | CAH | CAO | CAM | 0.0° | 0.4° |
| CAH | CAD | CAB | HAB | 179.6° | 179.8° |
| CAE | CAL | CAN | CAG | 1.4° | 0.5° |
| CAE | CAL | CAI | CAJ | 112.0° | 140.7° |
| CAE | CAL | CAI | CAN | 178.1° | 179.6° |
| CAE | CAL | CAN | NAK | 179.3° | 179.2° |
| CAL | CAE | CAA | HAA | 179.8° | 179.6° |
| CAE | CAL | CAI | HAI | 68.0° | 39.4° |
| CAF | CAM | CAO | CAH | 0.0° | 0.6° |
| CAF | CAM | CAJ | CAI | 176.1° | 140.6° |
| CAF | CAM | CAJ | CAO | 179.8° | 179.7° |
| CAF | CAM | CAO | NAK | 179.0° | 179.1° |
| CAM | CAF | CAB | HAB | 179.6° | 180.0° |
| CAF | CAM | CAJ | HAJ | 3.9° | 39.4° |
| CAG | CAN | CAL | CAI | 179.5° | 179.1° |
| CAG | CAN | NAK | CAL | 177.8° | 179.6° |
| CAG | CAN | NAK | CAO | 103.8° | 114.8° |
| CAN | CAG | CAC | HAC | 179.4° | 179.9° |
| CAG | CAN | NAK | HNAK | 76.2° | 119.9° |
| CAH | CAO | CAM | CAJ | 179.8° | 179.1° |
| CAH | CAO | NAK | CAN | 117.2° | 114.9° |
| CAH | CAO | NAK | CAM | 178.9° | 179.7° |
| CAO | CAH | CAD | HAD | 179.8° | 180.0° |
| CAH | CAO | NAK | HNAK | 62.7° | 119.9° |
| CAJ | CAI | CAL | HAI | 180.0° | 180.0° |
| CAI | CAJ | CAM | HAJ | 180.0° | 180.0° |
| CAJ | CAI | CAL | CAN | 69.9° | 39.7° |
| CAI | CAJ | CAM | CAO | 4.1° | 39.7° |
| CAL | CAI | CAJ | CAM | 49.7° | 0.0° |
| CAI | CAL | CAN | NAK | 2.6° | 1.2° |
| CAI | CAL | CAE | HAE | 1.0° | 0.7° |
| CAL | CAI | CAJ | HAJ | 130.3° | 180.0° |
| CAJ | CAM | CAO | NAK | 1.3° | 1.2° |
| CAJ | CAM | CAF | HAF | 0.4° | 0.6° |
| CAM | CAJ | CAI | HAI | 130.3° | 179.9° |
| CAN | NAK | CAO | HNAK | 180.0° | 125.2° |
| CAN | NAK | CAO | CAM | 61.7° | 64.9° |
| NAK | CAN | CAG | HAG | 1.0° | 0.7° |
| CAO | NAK | CAN | CAL | 74.0° | 64.8° |
| NAK | CAO | CAH | HAH | 1.0° | 0.7° |
| CAN | CAL | CAE | HAE | 179.1° | 179.6° |
| CAL | CAN | CAG | HAG | 178.7° | 179.7° |
| CAN | CAL | CAI | HAI | 110.1° | 140.2° |
| CAL | CAN | NAK | HNAK | 106.0° | 60.4° |
| CAO | CAM | CAF | HAF | 179.8° | 179.7° |
| CAM | CAO | CAH | HAH | 179.9° | 179.6° |
| CAO | CAM | CAJ | HAJ | 175.9° | 140.3° |
| CAM | CAO | NAK | HNAK | 118.3° | 60.4° |
| HAA | CAA | CAC | HAC | 0.1° | 0.6° |
| HAA | CAA | CAE | HAE | 0.2° | 0.3° |
| HAB | CAB | CAD | HAD | 0.4° | 0.1° |
| HAB | CAB | CAF | HAF | 0.4° | 0.0° |
| HAC | CAC | CAG | HAG | 0.6° | 0.1° |
| HAD | CAD | CAH | HAH | 0.2° | 0.1° |
| HAI | CAI | CAJ | HAJ | 49.7° | 0.1° |
