M1T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | OAI | sing | 1.43Å | 1.51Å | |
| OAB | CAJ | doub | 1.21Å | 1.25Å | |
| OAC | CAK | sing | 1.43Å | 1.43Å | |
| OAD | CAK | sing | 1.43Å | 1.44Å | |
| CAE | CAF | sing | 1.53Å | 1.50Å | |
| CAE | CAG | sing | 1.53Å | 1.50Å | |
| CAF | CAJ | sing | 1.51Å | 1.52Å | |
| CAG | CAK | sing | 1.53Å | 1.54Å | |
| CAH | OAI | sing | 1.43Å | 1.44Å | |
| CAH | CAJ | sing | 1.51Å | 1.55Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| OAC | HOAC | sing | 0.97Å | 0.95Å | |
| OAD | HOAD | sing | 0.97Å | 0.95Å | |
| CAE | HAE | sing | 1.09Å | 1.10Å | |
| CAE | HAEA | sing | 1.09Å | 1.10Å | |
| CAF | HAF | sing | 1.09Å | 1.10Å | |
| CAF | HAFA | sing | 1.09Å | 1.10Å | |
| CAG | HAG | sing | 1.09Å | 1.10Å | |
| CAG | HAGA | sing | 1.09Å | 1.10Å | |
| CAH | HAH | sing | 1.09Å | 1.10Å | |
| CAH | HAHA | sing | 1.09Å | 1.10Å | |
| CAK | HAK | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | OAI | CAH | 111.5° | 114.0° |
| OAI | CAA | HAA | 109.5° | 109.4° |
| OAI | CAA | HAAA | 109.5° | 109.5° |
| OAI | CAA | HAAB | 109.4° | 109.4° |
| OAB | CAJ | CAF | 120.7° | 120.0° |
| OAB | CAJ | CAH | 125.2° | 120.0° |
| OAC | CAK | OAD | 108.7° | 109.4° |
| OAC | CAK | CAG | 107.4° | 109.5° |
| CAK | OAC | HOAC | 109.5° | 114.0° |
| OAC | CAK | HAK | 112.2° | 109.5° |
| OAD | CAK | CAG | 111.8° | 109.4° |
| CAK | OAD | HOAD | 109.5° | 114.0° |
| OAD | CAK | HAK | 107.8° | 109.5° |
| CAF | CAE | CAG | 109.2° | 109.5° |
| CAE | CAF | CAJ | 106.8° | 109.5° |
| CAF | CAE | HAE | 109.6° | 109.4° |
| CAF | CAE | HAEA | 109.6° | 109.5° |
| CAE | CAF | HAF | 110.4° | 109.5° |
| CAE | CAF | HAFA | 110.3° | 109.5° |
| CAE | CAG | CAK | 108.4° | 109.5° |
| CAG | CAE | HAE | 109.6° | 109.5° |
| CAG | CAE | HAEA | 109.6° | 109.5° |
| CAE | CAG | HAG | 109.9° | 109.4° |
| CAE | CAG | HAGA | 109.8° | 109.5° |
| CAF | CAJ | CAH | 114.2° | 120.0° |
| CAJ | CAF | HAF | 110.4° | 109.5° |
| CAJ | CAF | HAFA | 110.4° | 109.5° |
| CAK | CAG | HAG | 109.8° | 109.5° |
| CAK | CAG | HAGA | 109.8° | 109.5° |
| CAG | CAK | HAK | 109.0° | 109.5° |
| OAI | CAH | CAJ | 120.3° | 109.5° |
| OAI | CAH | HAH | 106.0° | 109.5° |
| OAI | CAH | HAHA | 106.0° | 109.5° |
| CAJ | CAH | HAH | 106.0° | 109.5° |
| CAJ | CAH | HAHA | 106.0° | 109.4° |
| HAA | CAA | HAAA | 109.4° | 109.5° |
| HAA | CAA | HAAB | 109.4° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| HAE | CAE | HAEA | 109.4° | 109.5° |
| HAF | CAF | HAFA | 108.6° | 109.4° |
| HAG | CAG | HAGA | 109.1° | 109.4° |
| HAH | CAH | HAHA | 112.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | OAI | CAH | CAJ | 132.6° | 180.0° |
| OAI | CAA | HAA | HAAA | 120.0° | 120.0° |
| OAI | CAA | HAA | HAAB | 120.0° | 119.9° |
| OAI | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAA | OAI | CAH | HAH | 12.7° | 60.0° |
| CAA | OAI | CAH | HAHA | 107.3° | 60.0° |
| OAB | CAJ | CAF | CAE | 25.7° | 0.0° |
| OAB | CAJ | CAF | CAH | 179.5° | 180.0° |
| OAB | CAJ | CAH | OAI | 21.1° | 0.0° |
| OAB | CAJ | CAF | HAF | 94.3° | 120.0° |
| OAB | CAJ | CAF | HAFA | 145.7° | 120.0° |
| OAB | CAJ | CAH | HAH | 98.9° | 120.0° |
| OAB | CAJ | CAH | HAHA | 141.1° | 120.1° |
| OAC | CAK | OAD | CAG | 118.4° | 120.0° |
| OAC | CAK | OAD | HAK | 121.8° | 120.0° |
| OAC | CAK | CAG | CAE | 178.8° | 175.0° |
| OAC | CAK | CAG | HAK | 121.8° | 120.1° |
| OAC | CAK | OAD | HOAD | 180.0° | 60.0° |
| OAC | CAK | CAG | HAG | 61.2° | 55.0° |
| OAC | CAK | CAG | HAGA | 58.8° | 64.9° |
| OAD | CAK | CAG | CAE | 62.0° | 65.0° |
| OAD | CAK | CAG | HAK | 119.1° | 120.0° |
| OAD | CAK | OAC | HOAC | 180.0° | 60.0° |
| OAD | CAK | CAG | HAG | 58.0° | 175.0° |
| OAD | CAK | CAG | HAGA | 177.9° | 55.0° |
| CAF | CAE | CAG | HAE | 120.0° | 119.9° |
| CAF | CAE | CAG | HAEA | 120.0° | 120.0° |
| CAE | CAF | CAJ | HAF | 120.0° | 120.0° |
| CAE | CAF | CAJ | HAFA | 120.0° | 120.0° |
| CAF | CAE | CAG | CAK | 176.2° | 180.0° |
| CAE | CAF | CAJ | CAH | 154.7° | 180.0° |
| CAF | CAE | HAE | HAEA | 120.1° | 120.0° |
| CAE | CAF | HAF | HAFA | 121.0° | 120.0° |
| CAF | CAE | CAG | HAG | 63.8° | 60.0° |
| CAF | CAE | CAG | HAGA | 56.2° | 60.0° |
| CAG | CAE | CAF | CAJ | 107.6° | 180.0° |
| CAE | CAG | CAK | HAG | 120.0° | 120.0° |
| CAE | CAG | CAK | HAGA | 120.0° | 120.1° |
| CAG | CAE | HAE | HAEA | 120.1° | 120.1° |
| CAG | CAE | CAF | HAF | 12.4° | 59.9° |
| CAG | CAE | CAF | HAFA | 132.4° | 60.0° |
| CAE | CAG | HAG | HAGA | 120.4° | 120.0° |
| CAE | CAG | CAK | HAK | 57.1° | 55.0° |
| CAF | CAJ | CAH | OAI | 158.4° | 180.0° |
| CAJ | CAF | CAE | HAE | 12.4° | 60.0° |
| CAJ | CAF | CAE | HAEA | 132.4° | 60.0° |
| CAJ | CAF | HAF | HAFA | 121.1° | 120.0° |
| CAF | CAJ | CAH | HAH | 81.6° | 60.0° |
| CAF | CAJ | CAH | HAHA | 38.4° | 60.0° |
| CAG | CAK | OAC | HOAC | 58.9° | 180.0° |
| CAG | CAK | OAD | HOAD | 61.6° | 60.0° |
| CAK | CAG | CAE | HAE | 56.2° | 60.1° |
| CAK | CAG | CAE | HAEA | 63.8° | 60.0° |
| CAK | CAG | HAG | HAGA | 120.4° | 120.0° |
| OAI | CAH | CAJ | HAH | 120.0° | 120.0° |
| OAI | CAH | CAJ | HAHA | 120.0° | 120.0° |
| CAH | OAI | CAA | HAA | 180.0° | 180.0° |
| CAH | OAI | CAA | HAAA | 60.0° | 60.0° |
| CAH | OAI | CAA | HAAB | 60.0° | 60.0° |
| OAI | CAH | HAH | HAHA | 115.5° | 120.0° |
| CAH | CAJ | CAF | HAF | 85.3° | 60.0° |
| CAH | CAJ | CAF | HAFA | 34.8° | 60.0° |
| CAJ | CAH | HAH | HAHA | 115.5° | 120.0° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.1° |
| HOAC | OAC | CAK | HAK | 60.9° | 60.0° |
| HOAD | OAD | CAK | HAK | 58.2° | 180.0° |
| HAE | CAE | CAF | HAF | 132.4° | 60.0° |
| HAE | CAE | CAF | HAFA | 107.6° | 180.0° |
| HAE | CAE | CAG | HAG | 176.2° | 179.9° |
| HAE | CAE | CAG | HAGA | 63.9° | 60.0° |
| HAEA | CAE | CAF | HAF | 107.6° | 180.0° |
| HAEA | CAE | CAF | HAFA | 12.4° | 60.0° |
| HAEA | CAE | CAG | HAG | 56.2° | 60.0° |
| HAEA | CAE | CAG | HAGA | 176.1° | 180.0° |
| HAG | CAG | CAK | HAK | 177.1° | 65.0° |
| HAGA | CAG | CAK | HAK | 63.0° | 175.0° |
