DE3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAB | doub | 1.40Å | 1.40Å | Aromatic |
| CAA | CAC | sing | 1.40Å | 1.39Å | Aromatic |
| CAA | CAH | sing | 1.48Å | 1.49Å | |
| CAB | CAD | sing | 1.38Å | 1.39Å | Aromatic |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAC | CAF | doub | 1.38Å | 1.38Å | Aromatic |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAD | CAE | doub | 1.38Å | 1.39Å | Aromatic |
| CAD | CAG | sing | 1.51Å | 1.51Å | |
| CAE | CAF | sing | 1.38Å | 1.40Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.09Å | 1.10Å | |
| CAG | HAGA | sing | 1.09Å | 1.10Å | |
| CAG | HAGB | sing | 1.09Å | 1.10Å | |
| CAH | NAM | sing | 1.35Å | 1.44Å | |
| CAH | OAN | doub | 1.22Å | 1.22Å | |
| CAI | CAK | sing | 1.53Å | 1.33Å | |
| CAI | HAI | sing | 1.09Å | 1.10Å | |
| CAI | HAIA | sing | 1.09Å | 1.10Å | |
| CAJ | CAL | sing | 1.53Å | 1.52Å | |
| CAJ | NAM | sing | 1.47Å | 1.48Å | |
| CAJ | HAJ | sing | 1.09Å | 1.10Å | |
| CAJ | HAJA | sing | 1.09Å | 1.10Å | |
| CAK | NAM | sing | 1.47Å | 1.43Å | |
| CAK | HAK | sing | 1.09Å | 1.10Å | |
| CAL | HAL | sing | 1.09Å | 1.10Å | |
| CAL | HALA | sing | 1.09Å | 1.10Å | |
| CAL | HALB | sing | 1.09Å | 1.10Å | |
| CAI | H16 | sing | 1.09Å | 1.10Å | |
| CAK | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAB | CAA | CAC | 120.4° | 119.7° |
| CAB | CAA | CAH | 119.6° | 120.2° |
| CAA | CAB | CAD | 120.1° | 119.9° |
| CAA | CAB | HAB | 119.9° | 120.1° |
| CAC | CAA | CAH | 120.0° | 120.1° |
| CAA | CAC | CAF | 119.4° | 119.9° |
| CAA | CAC | HAC | 120.3° | 120.1° |
| CAA | CAH | NAM | 121.8° | 120.0° |
| CAA | CAH | OAN | 117.0° | 120.0° |
| CAD | CAB | HAB | 119.9° | 120.0° |
| CAB | CAD | CAE | 119.2° | 120.2° |
| CAB | CAD | CAG | 121.4° | 120.0° |
| CAF | CAC | HAC | 120.3° | 120.1° |
| CAC | CAF | CAE | 120.4° | 120.1° |
| CAC | CAF | HAF | 119.9° | 120.0° |
| CAE | CAD | CAG | 119.4° | 119.9° |
| CAD | CAE | CAF | 120.6° | 120.3° |
| CAD | CAE | HAE | 119.7° | 119.9° |
| CAD | CAG | HAG | 109.5° | 109.5° |
| CAD | CAG | HAGA | 109.5° | 109.4° |
| CAD | CAG | HAGB | 109.5° | 109.5° |
| CAF | CAE | HAE | 119.7° | 119.9° |
| CAE | CAF | HAF | 119.8° | 119.9° |
| HAG | CAG | HAGA | 109.5° | 109.5° |
| HAG | CAG | HAGB | 109.4° | 109.5° |
| HAGA | CAG | HAGB | 109.5° | 109.4° |
| NAM | CAH | OAN | 121.2° | 120.0° |
| CAH | NAM | CAJ | 113.0° | 120.0° |
| CAH | NAM | CAK | 114.2° | 120.0° |
| CAK | CAI | HAI | 109.5° | 109.5° |
| CAK | CAI | HAIA | 109.4° | 109.5° |
| CAI | CAK | NAM | 125.6° | 109.4° |
| CAI | CAK | HAK | 104.4° | 109.5° |
| CAK | CAI | H16 | 109.5° | 109.5° |
| CAI | CAK | H17 | 104.4° | 109.5° |
| HAI | CAI | HAIA | 109.5° | 109.5° |
| HAI | CAI | H16 | 109.4° | 109.5° |
| HAIA | CAI | H16 | 109.5° | 109.5° |
| CAL | CAJ | NAM | 107.0° | 109.5° |
| CAL | CAJ | HAJ | 110.3° | 109.5° |
| CAL | CAJ | HAJA | 110.3° | 109.5° |
| CAJ | CAL | HAL | 109.5° | 109.5° |
| CAJ | CAL | HALA | 109.5° | 109.5° |
| CAJ | CAL | HALB | 109.5° | 109.5° |
| NAM | CAJ | HAJ | 110.3° | 109.5° |
| NAM | CAJ | HAJA | 110.3° | 109.4° |
| CAJ | NAM | CAK | 114.7° | 120.0° |
| HAJ | CAJ | HAJA | 108.6° | 109.5° |
| NAM | CAK | HAK | 104.4° | 109.5° |
| NAM | CAK | H17 | 104.4° | 109.4° |
| HAK | CAK | H17 | 114.0° | 109.5° |
| HAL | CAL | HALA | 109.5° | 109.4° |
| HAL | CAL | HALB | 109.5° | 109.5° |
| HALA | CAL | HALB | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAB | CAA | CAC | CAH | 178.5° | 179.6° |
| CAA | CAB | CAD | HAB | 180.0° | 179.9° |
| CAB | CAA | CAC | CAF | 1.3° | 0.0° |
| CAB | CAA | CAC | HAC | 178.8° | 179.9° |
| CAA | CAB | CAD | CAE | 0.3° | 0.0° |
| CAA | CAB | CAD | CAG | 179.2° | 180.0° |
| CAB | CAA | CAH | NAM | 122.6° | 134.9° |
| CAB | CAA | CAH | OAN | 54.5° | 45.0° |
| CAC | CAA | CAB | CAD | 1.0° | 0.1° |
| CAC | CAA | CAB | HAB | 179.0° | 180.0° |
| CAA | CAC | CAF | HAC | 180.0° | 180.0° |
| CAA | CAC | CAF | CAE | 0.7° | 0.1° |
| CAA | CAC | CAF | HAF | 179.2° | 180.0° |
| CAC | CAA | CAH | NAM | 58.8° | 45.5° |
| CAC | CAA | CAH | OAN | 124.0° | 134.6° |
| CAH | CAA | CAB | CAD | 179.5° | 179.7° |
| CAH | CAA | CAB | HAB | 0.5° | 0.4° |
| CAH | CAA | CAC | CAF | 179.8° | 179.7° |
| CAH | CAA | CAC | HAC | 0.2° | 0.3° |
| CAA | CAH | NAM | OAN | 177.0° | 179.9° |
| CAA | CAH | NAM | CAJ | 173.4° | 173.8° |
| CAA | CAH | NAM | CAK | 39.9° | 6.2° |
| CAB | CAD | CAE | CAG | 179.5° | 180.0° |
| CAB | CAD | CAE | CAF | 0.2° | 0.1° |
| CAB | CAD | CAE | HAE | 179.8° | 179.9° |
| CAB | CAD | CAG | HAG | 89.7° | 89.9° |
| CAB | CAD | CAG | HAGA | 150.3° | 150.0° |
| CAB | CAD | CAG | HAGB | 30.3° | 30.1° |
| HAB | CAB | CAD | CAE | 179.8° | 179.9° |
| HAB | CAB | CAD | CAG | 0.7° | 0.1° |
| CAC | CAF | CAE | CAD | 0.0° | 0.1° |
| CAC | CAF | CAE | HAF | 180.0° | 179.9° |
| CAC | CAF | CAE | HAE | 180.0° | 180.0° |
| HAC | CAC | CAF | CAE | 179.3° | 180.0° |
| HAC | CAC | CAF | HAF | 0.7° | 0.1° |
| CAD | CAE | CAF | HAE | 180.0° | 179.9° |
| CAD | CAE | CAF | HAF | 180.0° | 180.0° |
| CAE | CAD | CAG | HAG | 89.8° | 90.0° |
| CAE | CAD | CAG | HAGA | 30.2° | 30.0° |
| CAE | CAD | CAG | HAGB | 150.2° | 150.0° |
| CAG | CAD | CAE | CAF | 179.8° | 179.9° |
| CAG | CAD | CAE | HAE | 0.2° | 0.0° |
| CAD | CAG | HAG | HAGA | 120.0° | 120.0° |
| CAD | CAG | HAG | HAGB | 120.0° | 120.0° |
| CAD | CAG | HAGA | HAGB | 120.0° | 120.0° |
| HAE | CAE | CAF | HAF | 0.0° | 0.1° |
| HAG | CAG | HAGA | HAGB | 120.0° | 120.0° |
| CAH | NAM | CAK | CAI | 123.6° | 98.4° |
| CAH | NAM | CAJ | CAL | 94.1° | 85.2° |
| CAH | NAM | CAJ | CAK | 133.3° | 180.0° |
| CAH | NAM | CAJ | HAJ | 145.9° | 34.8° |
| CAH | NAM | CAJ | HAJA | 25.9° | 154.8° |
| CAH | NAM | CAK | HAK | 116.4° | 21.6° |
| CAH | NAM | CAK | H17 | 3.6° | 141.6° |
| OAN | CAH | NAM | CAJ | 9.6° | 6.1° |
| OAN | CAH | NAM | CAK | 143.1° | 173.9° |
| CAK | CAI | HAI | HAIA | 120.0° | 120.0° |
| CAK | CAI | HAI | H16 | 120.0° | 120.0° |
| CAK | CAI | HAIA | H16 | 120.0° | 120.0° |
| CAI | CAK | NAM | CAJ | 9.1° | 81.6° |
| CAI | CAK | NAM | HAK | 120.0° | 120.0° |
| CAI | CAK | NAM | H17 | 120.0° | 120.0° |
| CAI | CAK | HAK | H17 | 113.3° | 120.0° |
| HAI | CAI | HAIA | H16 | 120.0° | 120.0° |
| HAI | CAI | CAK | NAM | 180.0° | 70.1° |
| HAI | CAI | CAK | HAK | 60.0° | 169.9° |
| HAI | CAI | CAK | H17 | 60.0° | 49.8° |
| HAIA | CAI | CAK | NAM | 60.0° | 169.9° |
| HAIA | CAI | CAK | HAK | 60.0° | 49.9° |
| HAIA | CAI | CAK | H17 | 180.0° | 70.2° |
| CAL | CAJ | NAM | HAJ | 120.0° | 120.0° |
| CAL | CAJ | NAM | HAJA | 120.0° | 120.0° |
| CAL | CAJ | HAJ | HAJA | 121.0° | 120.1° |
| CAL | CAJ | NAM | CAK | 132.6° | 94.8° |
| CAJ | CAL | HAL | HALA | 120.0° | 120.0° |
| CAJ | CAL | HAL | HALB | 120.0° | 120.0° |
| CAJ | CAL | HALA | HALB | 120.0° | 120.0° |
| NAM | CAJ | HAJ | HAJA | 121.0° | 119.9° |
| CAJ | NAM | CAK | HAK | 110.9° | 158.4° |
| NAM | CAJ | CAL | HAL | 180.0° | 180.0° |
| NAM | CAJ | CAL | HALA | 60.0° | 60.0° |
| NAM | CAJ | CAL | HALB | 60.0° | 60.0° |
| CAJ | NAM | CAK | H17 | 129.1° | 38.3° |
| HAJ | CAJ | NAM | CAK | 12.6° | 145.2° |
| HAJ | CAJ | CAL | HAL | 60.0° | 60.0° |
| HAJ | CAJ | CAL | HALA | 60.0° | 60.0° |
| HAJ | CAJ | CAL | HALB | 180.0° | 179.9° |
| HAJA | CAJ | NAM | CAK | 107.4° | 25.2° |
| HAJA | CAJ | CAL | HAL | 60.0° | 60.0° |
| HAJA | CAJ | CAL | HALA | 180.0° | 180.0° |
| HAJA | CAJ | CAL | HALB | 60.0° | 60.0° |
| NAM | CAK | HAK | H17 | 113.3° | 120.0° |
| NAM | CAK | CAI | H16 | 60.0° | 49.9° |
| HAK | CAK | CAI | H16 | 180.0° | 70.1° |
| HAL | CAL | HALA | HALB | 120.0° | 120.0° |
| H16 | CAI | CAK | H17 | 60.0° | 169.8° |
