12M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAH | CAD | sing | 1.53Å | 1.53Å | |
| CAH | HAH1 | sing | 1.09Å | 1.12Å | |
| CAH | HAH2 | sing | 1.09Å | 1.12Å | |
| CAH | HAH3 | sing | 1.09Å | 1.12Å | |
| CAD | CAA | sing | 1.51Å | 1.54Å | |
| CAD | HAD1 | sing | 1.09Å | 1.11Å | |
| CAD | HAD2 | sing | 1.09Å | 1.12Å | |
| CAA | CAC | doub | 1.38Å | 1.40Å | Aromatic |
| CAA | CAB | sing | 1.38Å | 1.40Å | Aromatic |
| CAC | CAG | sing | 1.38Å | 1.39Å | Aromatic |
| CAC | HAC | sing | 1.08Å | 1.10Å | |
| CAG | CAI | doub | 1.38Å | 1.39Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.10Å | |
| CAI | CAE | sing | 1.38Å | 1.39Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.10Å | |
| CAE | CAB | doub | 1.38Å | 1.40Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.10Å | |
| CAB | CAF | sing | 1.51Å | 1.53Å | |
| CAF | OAJ | sing | 1.43Å | 1.42Å | |
| CAF | HAF1 | sing | 1.09Å | 1.12Å | |
| CAF | HAF2 | sing | 1.09Å | 1.12Å | |
| OAJ | HAJ | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAD | CAH | HAH1 | 111.2° | 109.5° |
| CAD | CAH | HAH2 | 112.4° | 109.5° |
| CAD | CAH | HAH3 | 111.2° | 109.5° |
| CAH | CAD | CAA | 112.3° | 109.4° |
| CAH | CAD | HAD1 | 111.1° | 109.5° |
| CAH | CAD | HAD2 | 111.2° | 109.5° |
| HAH1 | CAH | HAH2 | 111.1° | 109.4° |
| HAH1 | CAH | HAH3 | 99.2° | 109.5° |
| HAH2 | CAH | HAH3 | 111.2° | 109.5° |
| CAA | CAD | HAD1 | 111.2° | 109.4° |
| CAA | CAD | HAD2 | 111.1° | 109.5° |
| CAD | CAA | CAC | 117.6° | 120.0° |
| CAD | CAA | CAB | 123.5° | 120.0° |
| HAD1 | CAD | HAD2 | 99.2° | 109.5° |
| CAC | CAA | CAB | 118.9° | 120.0° |
| CAA | CAC | CAG | 121.1° | 120.0° |
| CAA | CAC | HAC | 119.7° | 120.0° |
| CAA | CAB | CAE | 119.8° | 120.0° |
| CAA | CAB | CAF | 123.4° | 120.0° |
| CAG | CAC | HAC | 119.2° | 120.0° |
| CAC | CAG | CAI | 119.7° | 120.0° |
| CAC | CAG | HAG | 120.2° | 120.0° |
| CAI | CAG | HAG | 120.1° | 120.0° |
| CAG | CAI | CAE | 119.8° | 120.0° |
| CAG | CAI | HAI | 120.1° | 120.0° |
| CAE | CAI | HAI | 120.1° | 120.1° |
| CAI | CAE | CAB | 120.7° | 120.1° |
| CAI | CAE | HAE | 119.4° | 120.0° |
| CAB | CAE | HAE | 119.9° | 119.9° |
| CAE | CAB | CAF | 116.8° | 120.1° |
| CAB | CAF | OAJ | 111.4° | 109.4° |
| CAB | CAF | HAF1 | 111.5° | 109.5° |
| CAB | CAF | HAF2 | 111.5° | 109.5° |
| OAJ | CAF | HAF1 | 111.5° | 109.5° |
| OAJ | CAF | HAF2 | 111.5° | 109.5° |
| CAF | OAJ | HAJ | 111.4° | 106.8° |
| HAF1 | CAF | HAF2 | 98.9° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAD | CAH | HAH1 | HAH2 | 125.9° | 120.0° |
| CAD | CAH | HAH1 | HAH3 | 117.1° | 120.0° |
| CAD | CAH | HAH2 | HAH3 | 125.3° | 120.0° |
| CAH | CAD | CAA | HAD1 | 125.3° | 120.0° |
| CAH | CAD | CAA | HAD2 | 125.3° | 120.0° |
| CAH | CAD | HAD1 | HAD2 | 117.0° | 120.0° |
| CAH | CAD | CAA | CAC | 48.4° | 95.0° |
| CAH | CAD | CAA | CAB | 132.0° | 84.8° |
| HAH1 | CAH | HAH2 | HAH3 | 109.4° | 120.0° |
| HAH1 | CAH | CAD | CAA | 54.7° | 180.0° |
| HAH1 | CAH | CAD | HAD1 | 70.5° | 60.0° |
| HAH1 | CAH | CAD | HAD2 | 180.0° | 60.0° |
| HAH2 | CAH | CAD | CAA | 180.0° | 60.0° |
| HAH2 | CAH | CAD | HAD1 | 54.7° | 59.9° |
| HAH2 | CAH | CAD | HAD2 | 54.8° | 180.0° |
| HAH3 | CAH | CAD | CAA | 54.7° | 60.0° |
| HAH3 | CAH | CAD | HAD1 | 180.0° | 180.0° |
| HAH3 | CAH | CAD | HAD2 | 70.5° | 60.0° |
| CAA | CAD | HAD1 | HAD2 | 117.0° | 120.0° |
| CAD | CAA | CAC | CAB | 179.6° | 179.8° |
| CAD | CAA | CAC | CAG | 179.8° | 180.0° |
| CAD | CAA | CAC | HAC | 0.1° | 0.0° |
| CAD | CAA | CAB | CAE | 179.9° | 179.8° |
| CAD | CAA | CAB | CAF | 0.3° | 0.2° |
| HAD1 | CAD | CAA | CAC | 173.7° | 145.0° |
| HAD1 | CAD | CAA | CAB | 6.7° | 35.2° |
| HAD2 | CAD | CAA | CAC | 76.9° | 25.0° |
| HAD2 | CAD | CAA | CAB | 102.7° | 155.2° |
| CAA | CAC | CAG | HAC | 180.0° | 180.0° |
| CAA | CAC | CAG | CAI | 0.1° | 0.0° |
| CAA | CAC | CAG | HAG | 179.9° | 180.0° |
| CAC | CAA | CAB | CAE | 0.3° | 0.4° |
| CAC | CAA | CAB | CAF | 179.9° | 180.0° |
| CAB | CAA | CAC | CAG | 0.2° | 0.2° |
| CAB | CAA | CAC | HAC | 179.8° | 179.8° |
| CAA | CAB | CAE | CAI | 0.3° | 0.4° |
| CAA | CAB | CAE | CAF | 179.8° | 179.6° |
| CAA | CAB | CAE | HAE | 179.7° | 179.8° |
| CAA | CAB | CAF | OAJ | 164.4° | 179.6° |
| CAA | CAB | CAF | HAF1 | 70.4° | 60.4° |
| CAA | CAB | CAF | HAF2 | 39.1° | 59.6° |
| CAC | CAG | CAI | HAG | 180.0° | 180.0° |
| CAC | CAG | CAI | CAE | 0.1° | 0.0° |
| CAC | CAG | CAI | HAI | 179.9° | 180.0° |
| HAC | CAC | CAG | CAI | 179.9° | 180.0° |
| HAC | CAC | CAG | HAG | 0.1° | 0.0° |
| CAG | CAI | CAE | HAI | 180.0° | 179.9° |
| CAG | CAI | CAE | CAB | 0.2° | 0.2° |
| CAG | CAI | CAE | HAE | 179.8° | 180.0° |
| HAG | CAG | CAI | CAE | 179.9° | 180.0° |
| HAG | CAG | CAI | HAI | 0.1° | 0.1° |
| CAI | CAE | CAB | HAE | 180.0° | 179.8° |
| CAI | CAE | CAB | CAF | 179.9° | 180.0° |
| HAI | CAI | CAE | CAB | 179.8° | 179.9° |
| HAI | CAI | CAE | HAE | 0.2° | 0.1° |
| CAE | CAB | CAF | OAJ | 15.8° | 0.0° |
| CAE | CAB | CAF | HAF1 | 109.4° | 120.0° |
| CAE | CAB | CAF | HAF2 | 141.1° | 120.0° |
| HAE | CAE | CAB | CAF | 0.1° | 0.2° |
| CAB | CAF | OAJ | HAF1 | 125.2° | 120.0° |
| CAB | CAF | OAJ | HAF2 | 125.3° | 120.0° |
| CAB | CAF | HAF1 | HAF2 | 117.4° | 120.0° |
| CAB | CAF | OAJ | HAJ | 180.0° | 180.0° |
| OAJ | CAF | HAF1 | HAF2 | 117.4° | 120.0° |
| HAF1 | CAF | OAJ | HAJ | 54.8° | 60.0° |
| HAF2 | CAF | OAJ | HAJ | 54.7° | 60.0° |
