PTD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.54Å | |
| C1 | O1 | doub | 1.21Å | 1.25Å | |
| C1 | HC1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C2 | HC21 | sing | 1.09Å | 1.12Å | |
| C2 | HC22 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.53Å | 1.56Å | |
| C3 | HC31 | sing | 1.09Å | 1.11Å | |
| C3 | HC32 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | sing | 1.51Å | 1.54Å | |
| C4 | HC41 | sing | 1.09Å | 1.11Å | |
| C4 | HC42 | sing | 1.09Å | 1.12Å | |
| C5 | O5 | doub | 1.21Å | 1.25Å | |
| C5 | HC5 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1 | 121.6° | 120.0° |
| C2 | C1 | HC1 | 129.9° | 120.0° |
| C1 | C2 | C3 | 113.1° | 109.5° |
| C1 | C2 | HC21 | 110.8° | 109.4° |
| C1 | C2 | HC22 | 110.9° | 109.5° |
| O1 | C1 | HC1 | 108.5° | 120.0° |
| C3 | C2 | HC21 | 110.9° | 109.4° |
| C3 | C2 | HC22 | 110.9° | 109.5° |
| C2 | C3 | C4 | 112.3° | 109.5° |
| C2 | C3 | HC31 | 111.2° | 109.5° |
| C2 | C3 | HC32 | 111.1° | 109.5° |
| HC21 | C2 | HC22 | 99.4° | 109.5° |
| C4 | C3 | HC31 | 111.1° | 109.5° |
| C4 | C3 | HC32 | 111.2° | 109.5° |
| C3 | C4 | C5 | 113.4° | 109.5° |
| C3 | C4 | HC41 | 110.8° | 109.5° |
| C3 | C4 | HC42 | 110.8° | 109.5° |
| HC31 | C3 | HC32 | 99.2° | 109.4° |
| C5 | C4 | HC41 | 110.8° | 109.5° |
| C5 | C4 | HC42 | 110.7° | 109.4° |
| C4 | C5 | O5 | 121.9° | 120.0° |
| C4 | C5 | HC5 | 129.7° | 120.0° |
| HC41 | C4 | HC42 | 99.5° | 109.4° |
| O5 | C5 | HC5 | 108.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1 | HC1 | 180.0° | 179.7° |
| C1 | C2 | C3 | HC21 | 125.3° | 119.9° |
| C1 | C2 | C3 | HC22 | 125.3° | 120.1° |
| C1 | C2 | HC21 | HC22 | 116.7° | 120.0° |
| C1 | C2 | C3 | C4 | 61.4° | 180.0° |
| C1 | C2 | C3 | HC31 | 173.4° | 60.0° |
| C1 | C2 | C3 | HC32 | 63.8° | 59.9° |
| O1 | C1 | C2 | C3 | 99.1° | 120.1° |
| O1 | C1 | C2 | HC21 | 26.2° | 120.0° |
| O1 | C1 | C2 | HC22 | 135.6° | 0.0° |
| HC1 | C1 | C2 | C3 | 80.9° | 59.7° |
| HC1 | C1 | C2 | HC21 | 153.8° | 60.3° |
| HC1 | C1 | C2 | HC22 | 44.4° | 179.7° |
| C3 | C2 | HC21 | HC22 | 116.8° | 120.0° |
| C2 | C3 | C4 | HC31 | 125.2° | 120.0° |
| C2 | C3 | C4 | HC32 | 125.2° | 120.1° |
| C2 | C3 | HC31 | HC32 | 117.0° | 120.0° |
| C2 | C3 | C4 | C5 | 178.6° | 180.0° |
| C2 | C3 | C4 | HC41 | 56.1° | 60.0° |
| C2 | C3 | C4 | HC42 | 53.3° | 60.0° |
| HC21 | C2 | C3 | C4 | 63.9° | 60.0° |
| HC21 | C2 | C3 | HC31 | 61.4° | 180.0° |
| HC21 | C2 | C3 | HC32 | 170.9° | 60.0° |
| HC22 | C2 | C3 | C4 | 173.3° | 60.0° |
| HC22 | C2 | C3 | HC31 | 48.1° | 60.0° |
| HC22 | C2 | C3 | HC32 | 61.5° | 180.0° |
| C4 | C3 | HC31 | HC32 | 117.1° | 120.0° |
| C3 | C4 | C5 | HC41 | 125.3° | 120.1° |
| C3 | C4 | C5 | HC42 | 125.3° | 120.0° |
| C3 | C4 | HC41 | HC42 | 116.6° | 120.0° |
| C3 | C4 | C5 | O5 | 156.6° | 120.1° |
| C3 | C4 | C5 | HC5 | 23.4° | 60.0° |
| HC31 | C3 | C4 | C5 | 53.3° | 60.0° |
| HC31 | C3 | C4 | HC41 | 178.7° | 180.0° |
| HC31 | C3 | C4 | HC42 | 71.9° | 60.0° |
| HC32 | C3 | C4 | C5 | 56.2° | 60.0° |
| HC32 | C3 | C4 | HC41 | 69.1° | 60.1° |
| HC32 | C3 | C4 | HC42 | 178.5° | 180.0° |
| C5 | C4 | HC41 | HC42 | 116.6° | 119.9° |
| C4 | C5 | O5 | HC5 | 180.0° | 179.9° |
| HC41 | C4 | C5 | O5 | 31.2° | 0.0° |
| HC41 | C4 | C5 | HC5 | 148.8° | 179.9° |
| HC42 | C4 | C5 | O5 | 78.1° | 119.9° |
| HC42 | C4 | C5 | HC5 | 101.8° | 60.0° |
