3DS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAA | CAH | doub | 1.21Å | 1.25Å | |
| OAB | CAI | doub | 1.21Å | 1.23Å | |
| CAH | OAC | sing | 1.35Å | 1.25Å | |
| OAC | HOAC | sing | 0.97Å | 0.95Å | |
| CAK | OAD | sing | 1.43Å | 1.43Å | |
| OAD | HOAD | sing | 0.97Å | 0.95Å | |
| OAE | CAL | sing | 1.43Å | 1.43Å | |
| OAE | HOAE | sing | 0.97Å | 0.95Å | |
| CAI | CAF | sing | 1.47Å | 1.39Å | |
| CAF | CAJ | doub | 1.34Å | 1.40Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAJ | CAG | sing | 1.50Å | 1.54Å | |
| CAK | CAG | sing | 1.53Å | 1.53Å | |
| CAG | HAG | sing | 1.09Å | 1.10Å | |
| CAG | HAGA | sing | 1.09Å | 1.10Å | |
| CAJ | CAH | sing | 1.48Å | 1.53Å | |
| CAI | CAL | sing | 1.52Å | 1.54Å | |
| CAL | CAK | sing | 1.53Å | 1.53Å | |
| CAK | HAK | sing | 1.09Å | 1.10Å | |
| CAL | HAL | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAA | CAH | OAC | 124.5° | 120.0° |
| OAA | CAH | CAJ | 118.3° | 120.0° |
| OAB | CAI | CAF | 119.4° | 121.2° |
| OAB | CAI | CAL | 120.1° | 121.2° |
| CAH | OAC | HOAC | 109.5° | 117.0° |
| OAC | CAH | CAJ | 117.1° | 120.0° |
| CAK | OAD | HOAD | 109.5° | 114.0° |
| OAD | CAK | CAG | 110.1° | 109.5° |
| OAD | CAK | CAL | 110.3° | 109.3° |
| OAD | CAK | HAK | 109.9° | 109.6° |
| CAL | OAE | HOAE | 109.5° | 114.0° |
| OAE | CAL | CAI | 110.2° | 109.9° |
| OAE | CAL | CAK | 109.1° | 109.9° |
| OAE | CAL | HAL | 110.1° | 109.8° |
| CAI | CAF | CAJ | 121.2° | 120.3° |
| CAI | CAF | HAF | 119.4° | 119.8° |
| CAF | CAI | CAL | 120.5° | 117.7° |
| CAJ | CAF | HAF | 119.4° | 119.8° |
| CAF | CAJ | CAG | 120.8° | 123.1° |
| CAF | CAJ | CAH | 120.0° | 118.4° |
| CAJ | CAG | CAK | 110.2° | 111.3° |
| CAJ | CAG | HAG | 109.3° | 109.1° |
| CAJ | CAG | HAGA | 109.3° | 109.1° |
| CAG | CAJ | CAH | 119.2° | 118.5° |
| CAK | CAG | HAG | 109.3° | 108.7° |
| CAK | CAG | HAGA | 109.3° | 109.4° |
| CAG | CAK | CAL | 109.6° | 109.3° |
| CAG | CAK | HAK | 108.5° | 109.6° |
| HAG | CAG | HAGA | 109.4° | 109.2° |
| CAI | CAL | CAK | 110.2° | 107.4° |
| CAI | CAL | HAL | 108.5° | 109.9° |
| CAL | CAK | HAK | 108.5° | 109.6° |
| CAK | CAL | HAL | 108.7° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAA | CAH | OAC | CAJ | 180.0° | 179.9° |
| OAA | CAH | OAC | HOAC | 0.0° | 0.1° |
| OAA | CAH | CAJ | CAF | 0.5° | 0.1° |
| OAA | CAH | CAJ | CAG | 179.7° | 180.0° |
| OAB | CAI | CAL | OAE | 31.2° | 102.6° |
| OAB | CAI | CAF | CAL | 179.9° | 179.9° |
| OAB | CAI | CAF | CAJ | 179.8° | 168.6° |
| OAB | CAI | CAF | HAF | 0.2° | 11.7° |
| OAB | CAI | CAL | CAK | 151.7° | 137.9° |
| OAB | CAI | CAL | HAL | 89.4° | 18.3° |
| OAC | CAH | CAJ | CAF | 179.5° | 180.0° |
| OAC | CAH | CAJ | CAG | 0.3° | 0.1° |
| HOAC | OAC | CAH | CAJ | 180.0° | 180.0° |
| OAD | CAK | CAL | OAE | 61.8° | 177.1° |
| OAD | CAK | CAG | CAJ | 177.2° | 66.9° |
| OAD | CAK | CAG | CAL | 121.5° | 119.7° |
| OAD | CAK | CAG | HAK | 120.2° | 120.2° |
| OAD | CAK | CAG | HAG | 62.7° | 172.8° |
| OAD | CAK | CAG | HAGA | 57.0° | 53.7° |
| OAD | CAK | CAL | CAI | 177.0° | 57.6° |
| OAD | CAK | CAL | HAK | 120.4° | 120.1° |
| OAD | CAK | CAL | HAL | 58.2° | 61.9° |
| HOAD | OAD | CAK | CAG | 180.0° | 180.0° |
| HOAD | OAD | CAK | CAL | 59.0° | 60.3° |
| HOAD | OAD | CAK | HAK | 60.5° | 59.8° |
| OAE | CAL | CAI | CAF | 148.9° | 77.5° |
| OAE | CAL | CAK | CAG | 176.8° | 57.2° |
| OAE | CAL | CAI | CAK | 120.5° | 119.5° |
| OAE | CAL | CAI | HAL | 120.6° | 120.9° |
| OAE | CAL | CAK | HAL | 120.1° | 121.0° |
| OAE | CAL | CAK | HAK | 58.5° | 62.8° |
| HOAE | OAE | CAL | CAI | 13.3° | 60.0° |
| HOAE | OAE | CAL | CAK | 134.4° | 177.9° |
| HOAE | OAE | CAL | HAL | 106.4° | 61.0° |
| CAI | CAF | CAJ | HAF | 180.0° | 179.7° |
| CAI | CAF | CAJ | CAG | 0.1° | 0.2° |
| CAI | CAF | CAJ | CAH | 179.8° | 179.9° |
| CAF | CAI | CAL | CAK | 28.4° | 42.0° |
| CAF | CAI | CAL | HAL | 90.5° | 161.6° |
| CAF | CAJ | CAG | CAH | 179.8° | 179.9° |
| CAF | CAJ | CAG | CAK | 28.4° | 21.6° |
| CAF | CAJ | CAG | HAG | 148.6° | 98.4° |
| CAF | CAJ | CAG | HAGA | 91.7° | 142.4° |
| CAJ | CAF | CAI | CAL | 0.0° | 11.4° |
| HAF | CAF | CAJ | CAG | 179.9° | 179.6° |
| HAF | CAF | CAJ | CAH | 0.2° | 0.4° |
| HAF | CAF | CAI | CAL | 180.0° | 168.4° |
| CAJ | CAG | CAK | HAG | 120.1° | 120.2° |
| CAJ | CAG | CAK | HAGA | 120.1° | 120.7° |
| CAJ | CAG | HAG | HAGA | 119.6° | 119.2° |
| CAJ | CAG | CAK | CAL | 55.7° | 52.8° |
| CAJ | CAG | CAK | HAK | 62.6° | 172.9° |
| CAK | CAG | HAG | HAGA | 119.7° | 119.2° |
| CAK | CAG | CAJ | CAH | 151.7° | 158.5° |
| CAG | CAK | CAL | CAI | 55.7° | 62.2° |
| CAG | CAK | CAL | HAK | 118.3° | 120.0° |
| CAG | CAK | CAL | HAL | 63.1° | 178.3° |
| HAG | CAG | CAJ | CAH | 31.6° | 81.6° |
| HAG | CAG | CAK | CAL | 175.8° | 67.4° |
| HAG | CAG | CAK | HAK | 57.5° | 52.6° |
| HAGA | CAG | CAJ | CAH | 88.1° | 37.6° |
| HAGA | CAG | CAK | CAL | 64.4° | 173.4° |
| HAGA | CAG | CAK | HAK | 177.3° | 66.5° |
| CAI | CAL | CAK | HAL | 118.8° | 119.5° |
| CAI | CAL | CAK | HAK | 62.6° | 177.7° |
| HAK | CAK | CAL | HAL | 178.6° | 58.2° |
