IMW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAB | doub | 1.34Å | 1.39Å | |
| CAA | CAF | sing | 1.48Å | 1.39Å | |
| CAA | CAG | sing | 1.51Å | 1.51Å | |
| CAB | CAC | sing | 1.48Å | 1.39Å | |
| CAC | CAD | sing | 1.48Å | 1.39Å | |
| CAC | OAK | doub | 1.22Å | 1.36Å | |
| CAD | CAE | doub | 1.34Å | 1.40Å | |
| CAD | CAH | sing | 1.51Å | 1.49Å | |
| CAE | CAF | sing | 1.48Å | 1.39Å | |
| CAF | OAJ | doub | 1.21Å | 1.37Å | |
| CAH | CAI | sing | 1.53Å | 1.52Å | |
| CAH | CAL | sing | 1.53Å | 1.53Å | |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAE | HAE | 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 | HAH | sing | 1.09Å | 1.10Å | |
| CAI | HAI | sing | 1.09Å | 1.10Å | |
| CAI | HAIA | sing | 1.09Å | 1.10Å | |
| CAI | HAIB | 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAB | CAA | CAF | 120.0° | 120.0° |
| CAB | CAA | CAG | 118.5° | 120.1° |
| CAA | CAB | CAC | 120.0° | 120.0° |
| CAA | CAB | HAB | 120.0° | 120.0° |
| CAF | CAA | CAG | 121.6° | 120.0° |
| CAA | CAF | CAE | 119.8° | 120.0° |
| CAA | CAF | OAJ | 121.1° | 120.0° |
| CAA | CAG | HAG | 109.5° | 109.4° |
| CAA | CAG | HAGA | 109.5° | 109.5° |
| CAA | CAG | HAGB | 109.5° | 109.4° |
| CAB | CAC | CAD | 120.5° | 120.0° |
| CAB | CAC | OAK | 119.1° | 120.0° |
| CAC | CAB | HAB | 120.0° | 120.0° |
| CAD | CAC | OAK | 120.4° | 120.0° |
| CAC | CAD | CAE | 119.4° | 120.0° |
| CAC | CAD | CAH | 119.0° | 120.0° |
| CAE | CAD | CAH | 121.6° | 120.0° |
| CAD | CAE | CAF | 120.3° | 120.0° |
| CAD | CAE | HAE | 119.8° | 120.0° |
| CAD | CAH | CAI | 109.8° | 109.5° |
| CAD | CAH | CAL | 111.7° | 109.5° |
| CAD | CAH | HAH | 108.4° | 109.5° |
| CAE | CAF | OAJ | 119.1° | 120.0° |
| CAF | CAE | HAE | 119.9° | 120.0° |
| CAI | CAH | CAL | 111.5° | 109.5° |
| CAI | CAH | HAH | 108.6° | 109.5° |
| CAH | CAI | HAI | 109.5° | 109.5° |
| CAH | CAI | HAIA | 109.5° | 109.4° |
| CAH | CAI | HAIB | 109.5° | 109.4° |
| CAL | CAH | HAH | 106.6° | 109.5° |
| CAH | CAL | HAL | 109.5° | 109.5° |
| CAH | CAL | HALA | 109.5° | 109.5° |
| CAH | CAL | HALB | 109.5° | 109.5° |
| HAG | CAG | HAGA | 109.5° | 109.5° |
| HAG | CAG | HAGB | 109.5° | 109.5° |
| HAGA | CAG | HAGB | 109.5° | 109.5° |
| HAI | CAI | HAIA | 109.4° | 109.6° |
| HAI | CAI | HAIB | 109.5° | 109.5° |
| HAIA | CAI | HAIB | 109.4° | 109.5° |
| HAL | CAL | HALA | 109.5° | 109.5° |
| 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 | CAF | CAG | 180.0° | 179.7° |
| CAA | CAB | CAC | HAB | 180.0° | 180.0° |
| CAA | CAB | CAC | CAD | 0.3° | 0.0° |
| CAA | CAB | CAC | OAK | 179.7° | 180.0° |
| CAB | CAA | CAF | CAE | 0.0° | 0.0° |
| CAB | CAA | CAF | OAJ | 179.9° | 180.0° |
| CAB | CAA | CAG | HAG | 180.0° | 89.9° |
| CAB | CAA | CAG | HAGA | 60.0° | 150.0° |
| CAB | CAA | CAG | HAGB | 60.0° | 30.0° |
| CAF | CAA | CAB | CAC | 0.1° | 0.0° |
| CAA | CAF | CAE | CAD | 0.0° | 0.1° |
| CAA | CAF | CAE | OAJ | 179.9° | 180.0° |
| CAF | CAA | CAB | HAB | 179.9° | 180.0° |
| CAA | CAF | CAE | HAE | 180.0° | 180.0° |
| CAF | CAA | CAG | HAG | 0.0° | 90.3° |
| CAF | CAA | CAG | HAGA | 120.0° | 29.7° |
| CAF | CAA | CAG | HAGB | 120.0° | 149.7° |
| CAG | CAA | CAB | CAC | 179.9° | 179.7° |
| CAG | CAA | CAF | CAE | 180.0° | 179.7° |
| CAG | CAA | CAF | OAJ | 0.1° | 0.3° |
| CAG | CAA | CAB | HAB | 0.0° | 0.2° |
| CAA | CAG | HAG | HAGA | 120.0° | 120.1° |
| CAA | CAG | HAG | HAGB | 120.0° | 119.9° |
| CAA | CAG | HAGA | HAGB | 120.0° | 120.0° |
| CAB | CAC | CAD | OAK | 180.0° | 180.0° |
| CAB | CAC | CAD | CAE | 0.3° | 0.0° |
| CAB | CAC | CAD | CAH | 179.9° | 180.0° |
| CAC | CAD | CAE | CAH | 179.8° | 180.0° |
| CAC | CAD | CAE | CAF | 0.2° | 0.1° |
| CAC | CAD | CAH | CAI | 103.3° | 60.0° |
| CAC | CAD | CAH | CAL | 132.5° | 60.0° |
| CAD | CAC | CAB | HAB | 179.8° | 180.0° |
| CAC | CAD | CAE | HAE | 179.8° | 180.0° |
| CAC | CAD | CAH | HAH | 15.3° | 180.0° |
| OAK | CAC | CAD | CAE | 179.7° | 180.0° |
| OAK | CAC | CAD | CAH | 0.1° | 0.0° |
| OAK | CAC | CAB | HAB | 0.3° | 0.0° |
| CAD | CAE | CAF | HAE | 180.0° | 179.9° |
| CAD | CAE | CAF | OAJ | 179.9° | 180.0° |
| CAE | CAD | CAH | CAI | 76.5° | 120.0° |
| CAE | CAD | CAH | CAL | 47.7° | 120.0° |
| CAE | CAD | CAH | HAH | 164.9° | 0.0° |
| CAH | CAD | CAE | CAF | 180.0° | 180.0° |
| CAD | CAH | CAI | CAL | 124.4° | 120.0° |
| CAD | CAH | CAI | HAH | 118.4° | 120.0° |
| CAD | CAH | CAL | HAH | 118.3° | 120.0° |
| CAH | CAD | CAE | HAE | 0.0° | 0.1° |
| CAD | CAH | CAI | HAI | 180.0° | 180.0° |
| CAD | CAH | CAI | HAIA | 60.0° | 59.9° |
| CAD | CAH | CAI | HAIB | 60.0° | 60.0° |
| CAD | CAH | CAL | HAL | 180.0° | 60.0° |
| CAD | CAH | CAL | HALA | 60.0° | 180.0° |
| CAD | CAH | CAL | HALB | 60.0° | 60.0° |
| OAJ | CAF | CAE | HAE | 0.1° | 0.1° |
| CAI | CAH | CAL | HAH | 118.4° | 120.0° |
| CAH | CAI | HAI | HAIA | 120.0° | 120.0° |
| CAH | CAI | HAI | HAIB | 120.0° | 119.9° |
| CAH | CAI | HAIA | HAIB | 120.0° | 119.9° |
| CAI | CAH | CAL | HAL | 56.7° | 180.0° |
| CAI | CAH | CAL | HALA | 176.7° | 59.9° |
| CAI | CAH | CAL | HALB | 63.3° | 60.0° |
| CAL | CAH | CAI | HAI | 55.6° | 60.0° |
| CAL | CAH | CAI | HAIA | 64.4° | 180.0° |
| CAL | CAH | CAI | HAIB | 175.6° | 60.0° |
| CAH | CAL | HAL | HALA | 120.0° | 120.0° |
| CAH | CAL | HAL | HALB | 120.0° | 120.0° |
| CAH | CAL | HALA | HALB | 120.0° | 120.0° |
| HAG | CAG | HAGA | HAGB | 120.0° | 120.0° |
| HAH | CAH | CAI | HAI | 61.6° | 60.0° |
| HAH | CAH | CAI | HAIA | 178.4° | 60.1° |
| HAH | CAH | CAI | HAIB | 58.4° | 180.0° |
| HAH | CAH | CAL | HAL | 61.7° | 60.0° |
| HAH | CAH | CAL | HALA | 58.3° | 60.0° |
| HAH | CAH | CAL | HALB | 178.3° | 180.0° |
| HAI | CAI | HAIA | HAIB | 119.9° | 120.1° |
| HAL | CAL | HALA | HALB | 120.0° | 120.0° |
