269
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAF | CAD | doub | 1.38Å | 1.40Å | Aromatic |
| CAF | CAJ | sing | 1.38Å | 1.40Å | Aromatic |
| CAD | CAC | sing | 1.38Å | 1.39Å | Aromatic |
| CAC | CAE | doub | 1.38Å | 1.40Å | Aromatic |
| CAE | CAG | sing | 1.38Å | 1.39Å | Aromatic |
| CAG | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAK | sing | 1.51Å | 1.54Å | |
| CAK | OAA | sing | 1.43Å | 1.43Å | |
| CAK | CAI | sing | 1.53Å | 1.54Å | |
| CAI | CAH | sing | 1.53Å | 1.53Å | |
| CAH | CLAB | sing | 1.80Å | 1.79Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAK | HAK | sing | 1.09Å | 1.10Å | |
| OAA | HAA | sing | 0.97Å | 0.95Å | |
| CAI | HAI1 | sing | 1.09Å | 1.10Å | |
| CAI | HAI2 | sing | 1.09Å | 1.10Å | |
| CAH | HAH1 | sing | 1.09Å | 1.10Å | |
| CAH | HAH2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAD | CAF | CAJ | 119.8° | 120.0° |
| CAF | CAD | CAC | 119.6° | 120.0° |
| CAD | CAF | HAF | 120.1° | 120.0° |
| CAF | CAD | HAD | 120.2° | 120.0° |
| CAF | CAJ | CAG | 120.4° | 120.0° |
| CAF | CAJ | CAK | 121.1° | 120.0° |
| CAJ | CAF | HAF | 120.1° | 120.0° |
| CAD | CAC | CAE | 120.6° | 120.0° |
| CAC | CAD | HAD | 120.2° | 120.0° |
| CAD | CAC | HAC | 119.7° | 120.0° |
| CAC | CAE | CAG | 119.7° | 120.0° |
| CAE | CAC | HAC | 119.7° | 120.0° |
| CAC | CAE | HAE | 120.2° | 120.0° |
| CAE | CAG | CAJ | 119.9° | 120.0° |
| CAG | CAE | HAE | 120.2° | 120.0° |
| CAE | CAG | HAG | 120.0° | 120.0° |
| CAG | CAJ | CAK | 118.5° | 120.0° |
| CAJ | CAG | HAG | 120.1° | 120.0° |
| CAJ | CAK | OAA | 109.3° | 109.5° |
| CAJ | CAK | CAI | 111.8° | 109.5° |
| CAJ | CAK | HAK | 108.0° | 109.5° |
| OAA | CAK | CAI | 109.4° | 109.5° |
| OAA | CAK | HAK | 110.5° | 109.5° |
| CAK | OAA | HAA | 109.5° | 114.0° |
| CAK | CAI | CAH | 112.9° | 109.5° |
| CAI | CAK | HAK | 107.9° | 109.4° |
| CAK | CAI | HAI1 | 108.3° | 109.5° |
| CAK | CAI | HAI2 | 107.6° | 109.4° |
| CAI | CAH | CLAB | 111.7° | 109.5° |
| CAH | CAI | HAI1 | 108.3° | 109.4° |
| CAH | CAI | HAI2 | 107.5° | 109.5° |
| CAI | CAH | HAH1 | 108.7° | 109.4° |
| CAI | CAH | HAH2 | 108.2° | 109.5° |
| CLAB | CAH | HAH1 | 108.7° | 109.5° |
| CLAB | CAH | HAH2 | 108.2° | 109.5° |
| HAI1 | CAI | HAI2 | 112.2° | 109.5° |
| HAH1 | CAH | HAH2 | 111.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAD | CAF | CAJ | HAF | 180.0° | 179.7° |
| CAF | CAD | CAC | HAD | 180.0° | 179.9° |
| CAF | CAD | CAC | CAE | 0.5° | 0.1° |
| CAD | CAF | CAJ | CAG | 0.4° | 0.0° |
| CAD | CAF | CAJ | CAK | 179.9° | 180.0° |
| CAF | CAD | CAC | HAC | 179.5° | 180.0° |
| CAJ | CAF | CAD | CAC | 0.4° | 0.0° |
| CAF | CAJ | CAG | CAE | 0.3° | 0.1° |
| CAF | CAJ | CAG | CAK | 179.8° | 179.9° |
| CAF | CAJ | CAK | OAA | 61.2° | 140.0° |
| CAF | CAJ | CAK | CAI | 60.0° | 100.0° |
| CAJ | CAF | CAD | HAD | 179.6° | 180.0° |
| CAF | CAJ | CAG | HAG | 179.7° | 180.0° |
| CAF | CAJ | CAK | HAK | 178.6° | 20.0° |
| CAD | CAC | CAE | HAC | 180.0° | 180.0° |
| CAD | CAC | CAE | CAG | 0.4° | 0.0° |
| CAC | CAD | CAF | HAF | 179.6° | 179.7° |
| CAD | CAC | CAE | HAE | 179.5° | 179.9° |
| CAC | CAE | CAG | HAE | 180.0° | 179.9° |
| CAC | CAE | CAG | CAJ | 0.3° | 0.0° |
| CAE | CAC | CAD | HAD | 179.5° | 180.0° |
| CAC | CAE | CAG | HAG | 179.7° | 180.0° |
| CAE | CAG | CAJ | HAG | 180.0° | 179.9° |
| CAE | CAG | CAJ | CAK | 179.9° | 180.0° |
| CAG | CAE | CAC | HAC | 179.6° | 180.0° |
| CAG | CAJ | CAK | OAA | 119.0° | 39.9° |
| CAG | CAJ | CAK | CAI | 119.7° | 80.1° |
| CAG | CAJ | CAF | HAF | 179.6° | 179.7° |
| CAJ | CAG | CAE | HAE | 179.6° | 179.9° |
| CAG | CAJ | CAK | HAK | 1.2° | 160.0° |
| CAJ | CAK | OAA | CAI | 122.7° | 120.0° |
| CAJ | CAK | OAA | HAK | 118.7° | 120.0° |
| CAJ | CAK | CAI | HAK | 118.6° | 120.0° |
| CAJ | CAK | CAI | CAH | 58.6° | 175.0° |
| CAK | CAJ | CAF | HAF | 0.1° | 0.3° |
| CAK | CAJ | CAG | HAG | 0.1° | 0.1° |
| CAJ | CAK | OAA | HAA | 51.8° | 60.0° |
| CAJ | CAK | CAI | HAI1 | 61.4° | 55.0° |
| CAJ | CAK | CAI | HAI2 | 177.1° | 65.0° |
| OAA | CAK | CAI | HAK | 120.2° | 120.0° |
| OAA | CAK | CAI | CAH | 179.8° | 65.0° |
| OAA | CAK | CAI | HAI1 | 59.8° | 175.0° |
| OAA | CAK | CAI | HAI2 | 61.7° | 55.0° |
| CAK | CAI | CAH | HAI1 | 120.0° | 120.1° |
| CAK | CAI | CAH | HAI2 | 118.5° | 120.0° |
| CAK | CAI | CAH | CLAB | 59.6° | 180.0° |
| CAI | CAK | OAA | HAA | 70.9° | 60.1° |
| CAK | CAI | HAI1 | HAI2 | 118.6° | 120.0° |
| CAK | CAI | CAH | HAH1 | 60.4° | 60.0° |
| CAK | CAI | CAH | HAH2 | 178.6° | 60.0° |
| CAI | CAH | CLAB | HAH1 | 120.0° | 119.9° |
| CAI | CAH | CLAB | HAH2 | 119.0° | 120.0° |
| CAH | CAI | CAK | HAK | 60.0° | 55.0° |
| CAH | CAI | HAI1 | HAI2 | 118.6° | 120.0° |
| CAI | CAH | HAH1 | HAH2 | 119.1° | 120.0° |
| CLAB | CAH | CAI | HAI1 | 179.6° | 60.0° |
| CLAB | CAH | CAI | HAI2 | 58.9° | 60.0° |
| CLAB | CAH | HAH1 | HAH2 | 119.1° | 120.0° |
| HAF | CAF | CAD | HAD | 0.4° | 0.3° |
| HAD | CAD | CAC | HAC | 0.5° | 0.0° |
| HAC | CAC | CAE | HAE | 0.5° | 0.1° |
| HAE | CAE | CAG | HAG | 0.3° | 0.1° |
| HAK | CAK | OAA | HAA | 170.5° | 180.0° |
| HAK | CAK | CAI | HAI1 | 180.0° | 65.0° |
| HAK | CAK | CAI | HAI2 | 58.5° | 175.0° |
| HAI1 | CAI | CAH | HAH1 | 59.6° | 179.9° |
| HAI1 | CAI | CAH | HAH2 | 61.4° | 60.1° |
| HAI2 | CAI | CAH | HAH1 | 178.9° | 60.0° |
| HAI2 | CAI | CAH | HAH2 | 60.1° | 180.0° |
