72D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAC | CAB | doub | 1.38Å | 1.52Å | Aromatic |
| CAC | CAD | sing | 1.38Å | 1.32Å | Aromatic |
| CAB | CAA | sing | 1.39Å | 1.31Å | Aromatic |
| CAD | CAE | doub | 1.38Å | 1.52Å | Aromatic |
| CAA | CAG | sing | 1.48Å | 1.52Å | |
| CAA | CAF | doub | 1.39Å | 1.52Å | Aromatic |
| CAE | CAF | sing | 1.38Å | 1.31Å | Aromatic |
| CAG | CAL | doub | 1.39Å | 1.53Å | Aromatic |
| CAG | CAH | sing | 1.39Å | 1.31Å | Aromatic |
| CAL | CAK | sing | 1.38Å | 1.32Å | Aromatic |
| CAH | CAI | doub | 1.38Å | 1.52Å | Aromatic |
| CAK | CAJ | doub | 1.38Å | 1.53Å | Aromatic |
| CAI | CAJ | sing | 1.38Å | 1.31Å | Aromatic |
| CAJ | SAM | sing | 1.76Å | 1.81Å | |
| NAP | SAM | sing | 1.66Å | 1.70Å | |
| OAO | SAM | doub | 1.42Å | 1.47Å | |
| SAM | OAN | doub | 1.42Å | 1.47Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| NAP | HAP | sing | 0.97Å | 1.00Å | |
| NAP | HAQ | sing | 0.97Å | 1.00Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAL | HAL | 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAB | CAC | CAD | 120.0° | 120.2° |
| CAC | CAB | CAA | 119.4° | 119.9° |
| CAC | CAB | HAB | 120.3° | 120.1° |
| CAB | CAC | HAC | 120.0° | 120.0° |
| CAC | CAD | CAE | 120.2° | 120.2° |
| CAD | CAC | HAC | 120.0° | 119.9° |
| CAC | CAD | HAD | 119.9° | 119.9° |
| CAB | CAA | CAG | 122.0° | 120.2° |
| CAB | CAA | CAF | 120.7° | 119.7° |
| CAA | CAB | HAB | 120.3° | 120.0° |
| CAD | CAE | CAF | 119.7° | 120.2° |
| CAE | CAD | HAD | 119.9° | 119.9° |
| CAD | CAE | HAE | 120.1° | 119.9° |
| CAG | CAA | CAF | 117.2° | 120.1° |
| CAA | CAG | CAL | 123.3° | 120.1° |
| CAA | CAG | CAH | 115.5° | 120.1° |
| CAA | CAF | CAE | 119.9° | 119.9° |
| CAA | CAF | HAF | 120.1° | 120.1° |
| CAF | CAE | HAE | 120.1° | 120.0° |
| CAE | CAF | HAF | 120.1° | 120.1° |
| CAL | CAG | CAH | 121.1° | 119.8° |
| CAG | CAL | CAK | 119.0° | 119.9° |
| CAG | CAL | HAL | 120.5° | 120.1° |
| CAG | CAH | CAI | 119.8° | 119.9° |
| CAG | CAH | HAH | 120.1° | 120.1° |
| CAL | CAK | CAJ | 119.2° | 120.1° |
| CAL | CAK | HAK | 120.4° | 119.9° |
| CAK | CAL | HAL | 120.5° | 120.0° |
| CAH | CAI | CAJ | 119.7° | 120.1° |
| CAI | CAH | HAH | 120.1° | 120.0° |
| CAH | CAI | HAI | 120.1° | 119.9° |
| CAK | CAJ | CAI | 121.2° | 120.2° |
| CAK | CAJ | SAM | 122.7° | 119.9° |
| CAJ | CAK | HAK | 120.4° | 119.9° |
| CAI | CAJ | SAM | 116.1° | 119.9° |
| CAJ | CAI | HAI | 120.2° | 120.0° |
| CAJ | SAM | NAP | 110.8° | 107.2° |
| CAJ | SAM | OAO | 111.6° | 106.4° |
| CAJ | SAM | OAN | 107.1° | 106.4° |
| NAP | SAM | OAO | 110.6° | 106.4° |
| NAP | SAM | OAN | 111.6° | 106.4° |
| SAM | NAP | HAP | 109.5° | 120.0° |
| SAM | NAP | HAQ | 109.5° | 120.0° |
| OAO | SAM | OAN | 104.9° | 123.2° |
| HAP | NAP | HAQ | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAB | CAC | CAD | HAC | 180.0° | 180.0° |
| CAC | CAB | CAA | HAB | 180.0° | 179.9° |
| CAB | CAC | CAD | CAE | 0.0° | 0.0° |
| CAC | CAB | CAA | CAG | 179.0° | 179.9° |
| CAC | CAB | CAA | CAF | 1.7° | 0.3° |
| CAB | CAC | CAD | HAD | 180.0° | 180.0° |
| CAD | CAC | CAB | CAA | 1.0° | 0.0° |
| CAC | CAD | CAE | HAD | 180.0° | 180.0° |
| CAC | CAD | CAE | CAF | 0.1° | 0.3° |
| CAD | CAC | CAB | HAB | 179.1° | 179.9° |
| CAC | CAD | CAE | HAE | 179.8° | 180.0° |
| CAB | CAA | CAG | CAF | 177.4° | 179.7° |
| CAB | CAA | CAF | CAE | 1.5° | 0.6° |
| CAB | CAA | CAG | CAL | 116.2° | 0.3° |
| CAB | CAA | CAG | CAH | 66.4° | 179.7° |
| CAA | CAB | CAC | HAC | 179.0° | 180.0° |
| CAB | CAA | CAF | HAF | 178.5° | 179.7° |
| CAD | CAE | CAF | CAA | 0.6° | 0.6° |
| CAD | CAE | CAF | HAE | 180.0° | 179.7° |
| CAE | CAD | CAC | HAC | 180.0° | 180.0° |
| CAD | CAE | CAF | HAF | 179.5° | 179.7° |
| CAG | CAA | CAF | CAE | 179.0° | 179.8° |
| CAA | CAG | CAL | CAH | 177.2° | 179.4° |
| CAA | CAG | CAL | CAK | 178.7° | 180.0° |
| CAA | CAG | CAH | CAI | 178.0° | 180.0° |
| CAA | CAG | CAH | HAH | 2.0° | 0.3° |
| CAA | CAG | CAL | HAL | 1.3° | 0.3° |
| CAG | CAA | CAB | HAB | 1.0° | 0.1° |
| CAG | CAA | CAF | HAF | 1.0° | 0.1° |
| CAA | CAF | CAE | HAF | 180.0° | 179.7° |
| CAF | CAA | CAG | CAL | 66.4° | NaN° |
| CAF | CAA | CAG | CAH | 111.0° | 0.6° |
| CAF | CAA | CAB | HAB | 178.3° | 179.8° |
| CAA | CAF | CAE | HAE | 179.5° | 179.7° |
| CAF | CAE | CAD | HAD | 179.9° | 179.7° |
| CAG | CAL | CAK | HAL | 180.0° | 179.8° |
| CAL | CAG | CAH | CAI | 0.5° | 0.6° |
| CAG | CAL | CAK | CAJ | 0.9° | 0.3° |
| CAL | CAG | CAH | HAH | 179.4° | 179.7° |
| CAG | CAL | CAK | HAK | 179.1° | 179.7° |
| CAH | CAG | CAL | CAK | 1.4° | 0.6° |
| CAG | CAH | CAI | HAH | 180.0° | 179.7° |
| CAG | CAH | CAI | CAJ | 0.9° | 0.3° |
| CAG | CAH | CAI | HAI | 179.2° | 179.7° |
| CAH | CAG | CAL | HAL | 178.6° | 179.6° |
| CAL | CAK | CAJ | HAK | 180.0° | 180.0° |
| CAL | CAK | CAJ | CAI | 0.5° | 0.1° |
| CAL | CAK | CAJ | SAM | 179.4° | 180.0° |
| CAH | CAI | CAJ | CAK | 1.4° | 0.0° |
| CAH | CAI | CAJ | HAI | 180.0° | 180.0° |
| CAH | CAI | CAJ | SAM | 179.6° | 180.0° |
| CAK | CAJ | CAI | SAM | 179.0° | 179.9° |
| CAK | CAJ | SAM | NAP | 125.3° | 90.0° |
| CAK | CAJ | SAM | OAO | 1.5° | 156.5° |
| CAK | CAJ | SAM | OAN | 112.7° | 23.6° |
| CAK | CAJ | CAI | HAI | 178.6° | 180.0° |
| CAJ | CAK | CAL | HAL | 179.1° | 179.9° |
| CAI | CAJ | SAM | NAP | 55.7° | 90.0° |
| CAI | CAJ | SAM | OAO | 179.5° | 23.5° |
| CAI | CAJ | SAM | OAN | 66.3° | 156.5° |
| CAJ | CAI | CAH | HAH | 179.2° | 180.0° |
| CAI | CAJ | CAK | HAK | 179.5° | 180.0° |
| CAJ | SAM | NAP | OAO | 124.3° | 113.5° |
| CAJ | SAM | NAP | OAN | 119.3° | 113.5° |
| CAJ | SAM | OAO | OAN | 115.6° | 123.0° |
| SAM | CAJ | CAI | HAI | 0.4° | 0.0° |
| CAJ | SAM | NAP | HAP | 180.0° | 0.0° |
| CAJ | SAM | NAP | HAQ | 60.0° | 180.0° |
| SAM | CAJ | CAK | HAK | 0.6° | 0.1° |
| NAP | SAM | OAO | OAN | 120.5° | 122.9° |
| SAM | NAP | HAP | HAQ | 120.0° | 180.0° |
| OAO | SAM | NAP | HAP | 55.7° | 113.6° |
| OAO | SAM | NAP | HAQ | 64.3° | 66.5° |
| OAN | SAM | NAP | HAP | 60.7° | 113.5° |
| OAN | SAM | NAP | HAQ | 179.3° | 66.4° |
| HAH | CAH | CAI | HAI | 0.8° | 0.0° |
| HAK | CAK | CAL | HAL | 0.9° | 0.1° |
| HAB | CAB | CAC | HAC | 0.9° | 0.0° |
| HAC | CAC | CAD | HAD | 0.0° | 0.1° |
| HAD | CAD | CAE | HAE | 0.1° | 0.0° |
| HAE | CAE | CAF | HAF | 0.5° | 0.0° |
