ODI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAA | CAC | sing | 1.43Å | 1.43Å | |
| OAA | HAA | sing | 0.97Å | 0.95Å | |
| CAC | CAE | sing | 1.53Å | 1.53Å | |
| CAC | HAC1 | sing | 1.09Å | 1.10Å | |
| CAC | HAC2 | sing | 1.09Å | 1.10Å | |
| CAE | CAG | sing | 1.53Å | 1.53Å | |
| CAE | HAE1 | sing | 1.09Å | 1.10Å | |
| CAE | HAE2 | sing | 1.09Å | 1.10Å | |
| CAG | CAI | sing | 1.53Å | 1.53Å | |
| CAG | HAG1 | sing | 1.09Å | 1.10Å | |
| CAG | HAG2 | sing | 1.09Å | 1.10Å | |
| CAI | CAJ | sing | 1.53Å | 1.53Å | |
| CAI | HAI1 | sing | 1.09Å | 1.10Å | |
| CAI | HAI2 | sing | 1.09Å | 1.10Å | |
| CAJ | CAH | sing | 1.53Å | 1.53Å | |
| CAJ | HAJ1 | sing | 1.09Å | 1.10Å | |
| CAJ | HAJ2 | sing | 1.09Å | 1.10Å | |
| CAH | CAF | sing | 1.53Å | 1.53Å | |
| CAH | HAH1 | sing | 1.09Å | 1.10Å | |
| CAH | HAH2 | sing | 1.09Å | 1.10Å | |
| CAF | CAD | sing | 1.53Å | 1.53Å | |
| CAF | HAF1 | sing | 1.09Å | 1.10Å | |
| CAF | HAF2 | sing | 1.09Å | 1.10Å | |
| CAD | OAB | sing | 1.43Å | 1.43Å | |
| CAD | HAD1 | sing | 1.09Å | 1.10Å | |
| CAD | HAD2 | sing | 1.09Å | 1.10Å | |
| OAB | HAB | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAC | OAA | HAA | 109.5° | 106.8° |
| OAA | CAC | CAE | 110.2° | 109.5° |
| OAA | CAC | HAC1 | 109.1° | 109.5° |
| OAA | CAC | HAC2 | 109.2° | 109.5° |
| CAE | CAC | HAC1 | 109.1° | 109.4° |
| CAE | CAC | HAC2 | 109.3° | 109.4° |
| CAC | CAE | CAG | 111.2° | 109.4° |
| CAC | CAE | HAE1 | 108.5° | 109.5° |
| CAC | CAE | HAE2 | 108.9° | 109.5° |
| HAC1 | CAC | HAC2 | 110.0° | 109.5° |
| CAG | CAE | HAE1 | 108.5° | 109.5° |
| CAG | CAE | HAE2 | 108.9° | 109.5° |
| CAE | CAG | CAI | 110.8° | 109.4° |
| CAE | CAG | HAG1 | 108.7° | 109.5° |
| CAE | CAG | HAG2 | 109.0° | 109.5° |
| HAE1 | CAE | HAE2 | 110.8° | 109.5° |
| CAI | CAG | HAG1 | 108.7° | 109.5° |
| CAI | CAG | HAG2 | 109.0° | 109.5° |
| CAG | CAI | CAJ | 109.4° | 109.4° |
| CAG | CAI | HAI1 | 109.5° | 109.5° |
| CAG | CAI | HAI2 | 109.5° | 109.5° |
| HAG1 | CAG | HAG2 | 110.6° | 109.5° |
| CAJ | CAI | HAI1 | 109.5° | 109.5° |
| CAJ | CAI | HAI2 | 109.5° | 109.5° |
| CAI | CAJ | CAH | 111.5° | 109.4° |
| CAI | CAJ | HAJ1 | 108.4° | 109.5° |
| CAI | CAJ | HAJ2 | 108.8° | 109.5° |
| HAI1 | CAI | HAI2 | 109.5° | 109.5° |
| CAH | CAJ | HAJ1 | 108.4° | 109.5° |
| CAH | CAJ | HAJ2 | 108.8° | 109.5° |
| CAJ | CAH | CAF | 109.8° | 109.4° |
| CAJ | CAH | HAH1 | 109.2° | 109.5° |
| CAJ | CAH | HAH2 | 109.4° | 109.5° |
| HAJ1 | CAJ | HAJ2 | 111.0° | 109.5° |
| CAF | CAH | HAH1 | 109.3° | 109.5° |
| CAF | CAH | HAH2 | 109.3° | 109.5° |
| CAH | CAF | CAD | 110.7° | 109.4° |
| CAH | CAF | HAF1 | 108.8° | 109.5° |
| CAH | CAF | HAF2 | 109.1° | 109.5° |
| HAH1 | CAH | HAH2 | 109.8° | 109.5° |
| CAD | CAF | HAF1 | 108.8° | 109.5° |
| CAD | CAF | HAF2 | 109.1° | 109.5° |
| CAF | CAD | OAB | 109.1° | 109.5° |
| CAF | CAD | HAD1 | 109.7° | 109.4° |
| CAF | CAD | HAD2 | 109.6° | 109.4° |
| HAF1 | CAF | HAF2 | 110.5° | 109.5° |
| OAB | CAD | HAD1 | 109.7° | 109.5° |
| OAB | CAD | HAD2 | 109.6° | 109.5° |
| CAD | OAB | HAB | 109.5° | 106.8° |
| HAD1 | CAD | HAD2 | 109.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAA | CAC | CAE | HAC1 | 119.7° | 120.0° |
| OAA | CAC | CAE | HAC2 | 120.0° | 120.0° |
| OAA | CAC | HAC1 | HAC2 | 119.8° | 120.1° |
| OAA | CAC | CAE | CAG | 108.0° | 180.0° |
| OAA | CAC | CAE | HAE1 | 11.3° | 60.0° |
| OAA | CAC | CAE | HAE2 | 132.0° | 60.0° |
| HAA | OAA | CAC | CAE | 35.8° | 180.0° |
| HAA | OAA | CAC | HAC1 | 84.0° | 60.0° |
| HAA | OAA | CAC | HAC2 | 155.8° | 60.0° |
| CAE | CAC | HAC1 | HAC2 | 119.8° | 119.9° |
| CAC | CAE | CAG | HAE1 | 119.3° | 120.0° |
| CAC | CAE | CAG | HAE2 | 120.0° | 120.0° |
| CAC | CAE | HAE1 | HAE2 | 119.5° | 120.0° |
| CAC | CAE | CAG | CAI | 62.9° | 180.0° |
| CAC | CAE | CAG | HAG1 | 177.6° | 60.0° |
| CAC | CAE | CAG | HAG2 | 57.0° | 60.0° |
| HAC1 | CAC | CAE | CAG | 132.3° | 60.0° |
| HAC1 | CAC | CAE | HAE1 | 108.5° | 180.0° |
| HAC1 | CAC | CAE | HAE2 | 12.2° | 60.0° |
| HAC2 | CAC | CAE | CAG | 12.0° | 60.0° |
| HAC2 | CAC | CAE | HAE1 | 131.3° | 60.0° |
| HAC2 | CAC | CAE | HAE2 | 108.0° | 180.0° |
| CAG | CAE | HAE1 | HAE2 | 119.5° | 120.0° |
| CAE | CAG | CAI | HAG1 | 119.4° | 120.0° |
| CAE | CAG | CAI | HAG2 | 120.0° | 120.0° |
| CAE | CAG | HAG1 | HAG2 | 119.6° | 120.0° |
| CAE | CAG | CAI | CAJ | 157.3° | 180.0° |
| CAE | CAG | CAI | HAI1 | 37.3° | 60.0° |
| CAE | CAG | CAI | HAI2 | 82.7° | 60.0° |
| HAE1 | CAE | CAG | CAI | 56.3° | 60.0° |
| HAE1 | CAE | CAG | HAG1 | 63.1° | NaN° |
| HAE1 | CAE | CAG | HAG2 | 176.3° | 60.0° |
| HAE2 | CAE | CAG | CAI | 177.0° | 60.0° |
| HAE2 | CAE | CAG | HAG1 | 57.6° | 60.0° |
| HAE2 | CAE | CAG | HAG2 | 63.0° | NaN° |
| CAI | CAG | HAG1 | HAG2 | 119.6° | 120.0° |
| CAG | CAI | CAJ | HAI1 | 120.0° | 120.0° |
| CAG | CAI | CAJ | HAI2 | 120.0° | 120.0° |
| CAG | CAI | HAI1 | HAI2 | 120.0° | 120.0° |
| CAG | CAI | CAJ | CAH | 135.8° | 180.0° |
| CAG | CAI | CAJ | HAJ1 | 16.6° | 60.0° |
| CAG | CAI | CAJ | HAJ2 | 104.2° | 60.0° |
| HAG1 | CAG | CAI | CAJ | 83.3° | 60.0° |
| HAG1 | CAG | CAI | HAI1 | 156.7° | 180.0° |
| HAG1 | CAG | CAI | HAI2 | 36.7° | 60.0° |
| HAG2 | CAG | CAI | CAJ | 37.3° | 60.0° |
| HAG2 | CAG | CAI | HAI1 | 82.7° | 60.0° |
| HAG2 | CAG | CAI | HAI2 | 157.3° | 180.0° |
| CAJ | CAI | HAI1 | HAI2 | 120.0° | 120.0° |
| CAI | CAJ | CAH | HAJ1 | 119.2° | 120.0° |
| CAI | CAJ | CAH | HAJ2 | 120.0° | 120.0° |
| CAI | CAJ | HAJ1 | HAJ2 | 119.4° | 120.0° |
| CAI | CAJ | CAH | CAF | 143.2° | 180.0° |
| CAI | CAJ | CAH | HAH1 | 23.3° | 60.0° |
| CAI | CAJ | CAH | HAH2 | 96.9° | 60.0° |
| HAI1 | CAI | CAJ | CAH | 104.3° | 60.0° |
| HAI1 | CAI | CAJ | HAJ1 | 136.6° | 180.0° |
| HAI1 | CAI | CAJ | HAJ2 | 15.7° | 60.0° |
| HAI2 | CAI | CAJ | CAH | 15.8° | 60.0° |
| HAI2 | CAI | CAJ | HAJ1 | 103.4° | 60.0° |
| HAI2 | CAI | CAJ | HAJ2 | 135.8° | 180.0° |
| CAH | CAJ | HAJ1 | HAJ2 | 119.5° | 120.0° |
| CAJ | CAH | CAF | HAH1 | 119.8° | 120.0° |
| CAJ | CAH | CAF | HAH2 | 120.0° | 120.0° |
| CAJ | CAH | HAH1 | HAH2 | 119.9° | 120.0° |
| CAJ | CAH | CAF | CAD | 137.9° | 180.0° |
| CAJ | CAH | CAF | HAF1 | 18.4° | 60.0° |
| CAJ | CAH | CAF | HAF2 | 102.1° | 60.0° |
| HAJ1 | CAJ | CAH | CAF | 97.6° | 60.0° |
| HAJ1 | CAJ | CAH | HAH1 | 142.5° | 180.0° |
| HAJ1 | CAJ | CAH | HAH2 | 22.3° | 60.0° |
| HAJ2 | CAJ | CAH | CAF | 23.2° | 60.0° |
| HAJ2 | CAJ | CAH | HAH1 | 96.7° | 60.0° |
| HAJ2 | CAJ | CAH | HAH2 | 143.2° | 180.0° |
| CAF | CAH | HAH1 | HAH2 | 119.9° | 120.0° |
| CAH | CAF | CAD | HAF1 | 119.5° | 120.0° |
| CAH | CAF | CAD | HAF2 | 120.0° | 120.0° |
| CAH | CAF | HAF1 | HAF2 | 119.7° | 120.0° |
| CAH | CAF | CAD | OAB | 156.1° | 180.0° |
| CAH | CAF | CAD | HAD1 | 83.8° | 60.0° |
| CAH | CAF | CAD | HAD2 | 36.0° | 60.0° |
| HAH1 | CAH | CAF | CAD | 102.3° | 60.0° |
| HAH1 | CAH | CAF | HAF1 | 138.3° | 180.0° |
| HAH1 | CAH | CAF | HAF2 | 17.7° | 60.0° |
| HAH2 | CAH | CAF | CAD | 17.9° | 60.0° |
| HAH2 | CAH | CAF | HAF1 | 101.6° | 60.0° |
| HAH2 | CAH | CAF | HAF2 | 137.9° | 180.0° |
| CAD | CAF | HAF1 | HAF2 | 119.7° | 120.0° |
| CAF | CAD | OAB | HAD1 | 120.1° | 120.0° |
| CAF | CAD | OAB | HAD2 | 120.0° | 120.0° |
| CAF | CAD | HAD1 | HAD2 | 120.1° | 119.9° |
| CAF | CAD | OAB | HAB | 43.9° | 180.0° |
| HAF1 | CAF | CAD | OAB | 36.6° | 60.0° |
| HAF1 | CAF | CAD | HAD1 | 156.7° | 180.0° |
| HAF1 | CAF | CAD | HAD2 | 83.4° | 60.0° |
| HAF2 | CAF | CAD | OAB | 83.9° | 60.0° |
| HAF2 | CAF | CAD | HAD1 | 36.2° | 60.0° |
| HAF2 | CAF | CAD | HAD2 | 156.1° | 180.0° |
| OAB | CAD | HAD1 | HAD2 | 120.1° | 120.1° |
| HAD1 | CAD | OAB | HAB | 76.3° | 60.0° |
| HAD2 | CAD | OAB | HAB | 163.8° | 60.0° |
