DE1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAC | sing | 1.53Å | 1.53Å | |
| CAA | HAA1 | sing | 1.09Å | 1.12Å | |
| CAA | HAA2 | sing | 1.09Å | 1.12Å | |
| CAA | HAA3 | sing | 1.09Å | 1.11Å | |
| CAC | CAE | sing | 1.53Å | 1.53Å | |
| CAC | HAC1 | sing | 1.09Å | 1.11Å | |
| CAC | HAC2 | sing | 1.09Å | 1.12Å | |
| CAE | CAG | sing | 1.53Å | 1.53Å | |
| CAE | HAE1 | sing | 1.09Å | 1.11Å | |
| CAE | HAE2 | sing | 1.09Å | 1.12Å | |
| CAG | CAI | sing | 1.53Å | 1.53Å | |
| CAG | HAG1 | sing | 1.09Å | 1.12Å | |
| CAG | HAG2 | sing | 1.09Å | 1.11Å | |
| CAI | CAK | sing | 1.53Å | 1.53Å | |
| CAI | HAI1 | sing | 1.09Å | 1.12Å | |
| CAI | HAI2 | sing | 1.09Å | 1.11Å | |
| CAK | CAJ | sing | 1.53Å | 1.53Å | |
| CAK | HAK1 | sing | 1.09Å | 1.11Å | |
| CAK | HAK2 | sing | 1.09Å | 1.11Å | |
| CAJ | CAH | sing | 1.53Å | 1.53Å | |
| CAJ | HAJ1 | sing | 1.09Å | 1.12Å | |
| CAJ | HAJ2 | sing | 1.09Å | 1.11Å | |
| CAH | CAF | sing | 1.53Å | 1.53Å | |
| CAH | HAH1 | sing | 1.09Å | 1.12Å | |
| CAH | HAH2 | sing | 1.09Å | 1.11Å | |
| CAF | CAD | sing | 1.53Å | 1.53Å | |
| CAF | HAF1 | sing | 1.09Å | 1.11Å | |
| CAF | HAF2 | sing | 1.09Å | 1.12Å | |
| CAD | OAB | sing | 1.43Å | 1.43Å | |
| CAD | HAD1 | sing | 1.09Å | 1.11Å | |
| CAD | HAD2 | sing | 1.09Å | 1.12Å | |
| OAB | HAB | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAC | CAA | HAA1 | 111.8° | 109.5° |
| CAC | CAA | HAA2 | 110.7° | 109.4° |
| CAC | CAA | HAA3 | 111.7° | 109.4° |
| CAA | CAC | CAE | 110.8° | 109.5° |
| CAA | CAC | HAC1 | 111.7° | 109.4° |
| CAA | CAC | HAC2 | 111.7° | 109.4° |
| HAA1 | CAA | HAA2 | 111.7° | 109.5° |
| HAA1 | CAA | HAA3 | 98.7° | 109.5° |
| HAA2 | CAA | HAA3 | 111.7° | 109.5° |
| CAE | CAC | HAC1 | 111.7° | 109.5° |
| CAE | CAC | HAC2 | 111.7° | 109.5° |
| CAC | CAE | CAG | 111.2° | 109.5° |
| CAC | CAE | HAE1 | 111.6° | 109.5° |
| CAC | CAE | HAE2 | 111.6° | 109.5° |
| HAC1 | CAC | HAC2 | 98.6° | 109.5° |
| CAG | CAE | HAE1 | 111.6° | 109.5° |
| CAG | CAE | HAE2 | 111.6° | 109.5° |
| CAE | CAG | CAI | 111.4° | 109.5° |
| CAE | CAG | HAG1 | 111.5° | 109.5° |
| CAE | CAG | HAG2 | 111.5° | 109.5° |
| HAE1 | CAE | HAE2 | 98.8° | 109.4° |
| CAI | CAG | HAG1 | 111.5° | 109.5° |
| CAI | CAG | HAG2 | 111.5° | 109.5° |
| CAG | CAI | CAK | 111.4° | 109.5° |
| CAG | CAI | HAI1 | 111.5° | 109.5° |
| CAG | CAI | HAI2 | 111.5° | 109.5° |
| HAG1 | CAG | HAG2 | 98.9° | 109.4° |
| CAK | CAI | HAI1 | 111.5° | 109.4° |
| CAK | CAI | HAI2 | 111.5° | 109.4° |
| CAI | CAK | CAJ | 112.1° | 109.5° |
| CAI | CAK | HAK1 | 111.3° | 109.4° |
| CAI | CAK | HAK2 | 111.3° | 109.4° |
| HAI1 | CAI | HAI2 | 98.9° | 109.5° |
| CAJ | CAK | HAK1 | 111.3° | 109.5° |
| CAJ | CAK | HAK2 | 111.2° | 109.5° |
| CAK | CAJ | CAH | 110.5° | 109.5° |
| CAK | CAJ | HAJ1 | 111.8° | 109.4° |
| CAK | CAJ | HAJ2 | 111.8° | 109.4° |
| HAK1 | CAK | HAK2 | 99.1° | 109.5° |
| CAH | CAJ | HAJ1 | 111.8° | 109.5° |
| CAH | CAJ | HAJ2 | 111.8° | 109.5° |
| CAJ | CAH | CAF | 111.6° | 109.5° |
| CAJ | CAH | HAH1 | 111.4° | 109.5° |
| CAJ | CAH | HAH2 | 111.4° | 109.5° |
| HAJ1 | CAJ | HAJ2 | 98.6° | 109.5° |
| CAF | CAH | HAH1 | 111.4° | 109.5° |
| CAF | CAH | HAH2 | 111.4° | 109.5° |
| CAH | CAF | CAD | 111.6° | 109.5° |
| CAH | CAF | HAF1 | 111.4° | 109.5° |
| CAH | CAF | HAF2 | 111.4° | 109.5° |
| HAH1 | CAH | HAH2 | 99.0° | 109.5° |
| CAD | CAF | HAF1 | 111.4° | 109.5° |
| CAD | CAF | HAF2 | 111.4° | 109.5° |
| CAF | CAD | OAB | 110.0° | 109.4° |
| CAF | CAD | HAD1 | 112.0° | 109.5° |
| CAF | CAD | HAD2 | 112.0° | 109.5° |
| HAF1 | CAF | HAF2 | 98.9° | 109.5° |
| OAB | CAD | HAD1 | 112.0° | 109.4° |
| OAB | CAD | HAD2 | 112.0° | 109.4° |
| CAD | OAB | HAB | 110.0° | 106.8° |
| HAD1 | CAD | HAD2 | 98.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAC | CAA | HAA1 | HAA2 | 124.7° | 120.0° |
| CAC | CAA | HAA1 | HAA3 | 117.6° | 120.0° |
| CAC | CAA | HAA2 | HAA3 | 125.2° | 120.0° |
| CAA | CAC | CAE | HAC1 | 125.2° | 120.0° |
| CAA | CAC | CAE | HAC2 | 125.3° | 120.0° |
| CAA | CAC | HAC1 | HAC2 | 117.6° | 120.0° |
| CAA | CAC | CAE | CAG | 127.6° | 180.0° |
| CAA | CAC | CAE | HAE1 | 2.3° | 60.0° |
| CAA | CAC | CAE | HAE2 | 107.1° | 60.0° |
| HAA1 | CAA | HAA2 | HAA3 | 109.5° | 120.0° |
| HAA1 | CAA | CAC | CAE | 54.8° | 180.0° |
| HAA1 | CAA | CAC | HAC1 | 70.5° | 60.0° |
| HAA1 | CAA | CAC | HAC2 | 179.9° | 60.0° |
| HAA2 | CAA | CAC | CAE | 180.0° | 60.0° |
| HAA2 | CAA | CAC | HAC1 | 54.8° | 60.0° |
| HAA2 | CAA | CAC | HAC2 | 54.7° | 180.0° |
| HAA3 | CAA | CAC | CAE | 54.7° | 60.0° |
| HAA3 | CAA | CAC | HAC1 | 180.0° | 180.0° |
| HAA3 | CAA | CAC | HAC2 | 70.6° | 60.0° |
| CAE | CAC | HAC1 | HAC2 | 117.6° | 120.0° |
| CAC | CAE | CAG | HAE1 | 125.3° | 120.0° |
| CAC | CAE | CAG | HAE2 | 125.3° | 120.0° |
| CAC | CAE | HAE1 | HAE2 | 117.5° | 119.9° |
| CAC | CAE | CAG | CAI | 87.4° | 180.0° |
| CAC | CAE | CAG | HAG1 | 147.3° | 60.0° |
| CAC | CAE | CAG | HAG2 | 37.8° | 60.0° |
| HAC1 | CAC | CAE | CAG | 107.2° | 60.0° |
| HAC1 | CAC | CAE | HAE1 | 127.6° | 179.9° |
| HAC1 | CAC | CAE | HAE2 | 18.1° | 60.0° |
| HAC2 | CAC | CAE | CAG | 2.3° | 60.0° |
| HAC2 | CAC | CAE | HAE1 | 123.0° | 60.0° |
| HAC2 | CAC | CAE | HAE2 | 127.6° | 179.9° |
| CAG | CAE | HAE1 | HAE2 | 117.5° | 120.0° |
| CAE | CAG | CAI | HAG1 | 125.3° | 120.0° |
| CAE | CAG | CAI | HAG2 | 125.3° | 120.0° |
| CAE | CAG | HAG1 | HAG2 | 117.4° | 120.0° |
| CAE | CAG | CAI | CAK | 125.8° | 180.0° |
| CAE | CAG | CAI | HAI1 | 108.9° | 60.0° |
| CAE | CAG | CAI | HAI2 | 0.5° | 60.0° |
| HAE1 | CAE | CAG | CAI | 37.8° | 60.0° |
| HAE1 | CAE | CAG | HAG1 | 87.4° | 180.0° |
| HAE1 | CAE | CAG | HAG2 | 163.1° | 60.1° |
| HAE2 | CAE | CAG | CAI | 147.3° | 60.0° |
| HAE2 | CAE | CAG | HAG1 | 22.0° | 60.1° |
| HAE2 | CAE | CAG | HAG2 | 87.4° | 180.0° |
| CAI | CAG | HAG1 | HAG2 | 117.4° | 120.0° |
| CAG | CAI | CAK | HAI1 | 125.3° | 120.0° |
| CAG | CAI | CAK | HAI2 | 125.2° | 120.0° |
| CAG | CAI | HAI1 | HAI2 | 117.4° | 120.0° |
| CAG | CAI | CAK | CAJ | 79.2° | 180.0° |
| CAG | CAI | CAK | HAK1 | 155.5° | 60.0° |
| CAG | CAI | CAK | HAK2 | 46.0° | 60.0° |
| HAG1 | CAG | CAI | CAK | 0.5° | 60.0° |
| HAG1 | CAG | CAI | HAI1 | 125.8° | 180.0° |
| HAG1 | CAG | CAI | HAI2 | 124.7° | 60.0° |
| HAG2 | CAG | CAI | CAK | 109.0° | 60.0° |
| HAG2 | CAG | CAI | HAI1 | 16.3° | 60.0° |
| HAG2 | CAG | CAI | HAI2 | 125.8° | 180.0° |
| CAK | CAI | HAI1 | HAI2 | 117.4° | 120.0° |
| CAI | CAK | CAJ | HAK1 | 125.3° | 120.0° |
| CAI | CAK | CAJ | HAK2 | 125.3° | 120.0° |
| CAI | CAK | HAK1 | HAK2 | 117.2° | 120.0° |
| CAI | CAK | CAJ | CAH | 163.2° | 180.0° |
| CAI | CAK | CAJ | HAJ1 | 38.0° | 60.0° |
| CAI | CAK | CAJ | HAJ2 | 71.5° | 60.0° |
| HAI1 | CAI | CAK | CAJ | 46.0° | 60.0° |
| HAI1 | CAI | CAK | HAK1 | 79.3° | NaN° |
| HAI1 | CAI | CAK | HAK2 | 171.3° | 60.0° |
| HAI2 | CAI | CAK | CAJ | 155.5° | 60.0° |
| HAI2 | CAI | CAK | HAK1 | 30.2° | 60.0° |
| HAI2 | CAI | CAK | HAK2 | 79.2° | NaN° |
| CAJ | CAK | HAK1 | HAK2 | 117.1° | 120.0° |
| CAK | CAJ | CAH | HAJ1 | 125.3° | 120.0° |
| CAK | CAJ | CAH | HAJ2 | 125.3° | 120.0° |
| CAK | CAJ | HAJ1 | HAJ2 | 117.7° | 119.9° |
| CAK | CAJ | CAH | CAF | 150.8° | 180.0° |
| CAK | CAJ | CAH | HAH1 | 83.9° | 60.0° |
| CAK | CAJ | CAH | HAH2 | 25.6° | 60.0° |
| HAK1 | CAK | CAJ | CAH | 71.5° | 60.0° |
| HAK1 | CAK | CAJ | HAJ1 | 163.2° | 180.0° |
| HAK1 | CAK | CAJ | HAJ2 | 53.8° | 60.0° |
| HAK2 | CAK | CAJ | CAH | 37.9° | 60.0° |
| HAK2 | CAK | CAJ | HAJ1 | 87.3° | 60.0° |
| HAK2 | CAK | CAJ | HAJ2 | 163.2° | 180.0° |
| CAH | CAJ | HAJ1 | HAJ2 | 117.8° | 120.1° |
| CAJ | CAH | CAF | HAH1 | 125.3° | 120.0° |
| CAJ | CAH | CAF | HAH2 | 125.2° | 120.0° |
| CAJ | CAH | HAH1 | HAH2 | 117.3° | 120.0° |
| CAJ | CAH | CAF | CAD | 164.5° | 180.0° |
| CAJ | CAH | CAF | HAF1 | 70.2° | 60.0° |
| CAJ | CAH | CAF | HAF2 | 39.3° | 60.0° |
| HAJ1 | CAJ | CAH | CAF | 25.6° | 60.0° |
| HAJ1 | CAJ | CAH | HAH1 | 150.9° | 180.0° |
| HAJ1 | CAJ | CAH | HAH2 | 99.7° | 60.0° |
| HAJ2 | CAJ | CAH | CAF | 83.9° | 60.0° |
| HAJ2 | CAJ | CAH | HAH1 | 41.4° | 60.0° |
| HAJ2 | CAJ | CAH | HAH2 | 150.9° | 180.0° |
| CAF | CAH | HAH1 | HAH2 | 117.3° | 120.0° |
| CAH | CAF | CAD | HAF1 | 125.3° | 120.0° |
| CAH | CAF | CAD | HAF2 | 125.3° | 120.0° |
| CAH | CAF | HAF1 | HAF2 | 117.3° | 120.0° |
| CAH | CAF | CAD | OAB | 76.0° | 180.0° |
| CAH | CAF | CAD | HAD1 | 158.8° | 60.0° |
| CAH | CAF | CAD | HAD2 | 49.3° | 60.0° |
| HAH1 | CAH | CAF | CAD | 39.3° | 60.0° |
| HAH1 | CAH | CAF | HAF1 | 164.5° | 180.0° |
| HAH1 | CAH | CAF | HAF2 | 86.0° | 60.0° |
| HAH2 | CAH | CAF | CAD | 70.2° | 60.0° |
| HAH2 | CAH | CAF | HAF1 | 55.0° | 60.0° |
| HAH2 | CAH | CAF | HAF2 | 164.5° | 180.0° |
| CAD | CAF | HAF1 | HAF2 | 117.3° | 120.0° |
| CAF | CAD | OAB | HAD1 | 125.2° | 120.0° |
| CAF | CAD | OAB | HAD2 | 125.2° | 120.0° |
| CAF | CAD | HAD1 | HAD2 | 117.9° | 120.1° |
| CAF | CAD | OAB | HAB | 180.0° | 180.0° |
| HAF1 | CAF | CAD | OAB | 49.3° | 60.0° |
| HAF1 | CAF | CAD | HAD1 | 76.0° | 180.0° |
| HAF1 | CAF | CAD | HAD2 | 174.5° | 60.0° |
| HAF2 | CAF | CAD | OAB | 158.7° | 60.0° |
| HAF2 | CAF | CAD | HAD1 | 33.5° | 60.0° |
| HAF2 | CAF | CAD | HAD2 | 76.0° | 180.0° |
| OAB | CAD | HAD1 | HAD2 | 118.0° | 120.0° |
| HAD1 | CAD | OAB | HAB | 54.8° | 60.0° |
| HAD2 | CAD | OAB | HAB | 54.7° | 60.0° |
