PML
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O11 | doub | 1.21Å | 1.23Å | |
| C1 | O12 | sing | 1.34Å | 1.31Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| O12 | H12 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | HC21 | sing | 1.09Å | 1.12Å | |
| C2 | HC22 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | HC31 | sing | 1.09Å | 1.12Å | |
| C3 | HC32 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | HC41 | sing | 1.09Å | 1.12Å | |
| C4 | HC42 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | HC51 | sing | 1.09Å | 1.11Å | |
| C5 | HC52 | sing | 1.09Å | 1.11Å | |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C6 | HC61 | sing | 1.09Å | 1.11Å | |
| C6 | HC62 | sing | 1.09Å | 1.12Å | |
| C7 | O71 | doub | 1.21Å | 1.23Å | |
| C7 | O72 | sing | 1.34Å | 1.31Å | |
| O72 | H72 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C1 | O12 | 121.7° | 119.9° |
| O11 | C1 | C2 | 119.0° | 120.0° |
| O12 | C1 | C2 | 119.0° | 120.1° |
| C1 | O12 | H12 | 121.7° | 120.1° |
| C1 | C2 | C3 | 112.5° | 109.5° |
| C1 | C2 | HC21 | 111.1° | 109.5° |
| C1 | C2 | HC22 | 111.1° | 109.5° |
| C3 | C2 | HC21 | 111.1° | 109.5° |
| C3 | C2 | HC22 | 111.1° | 109.5° |
| C2 | C3 | C4 | 113.7° | 109.5° |
| C2 | C3 | HC31 | 110.7° | 109.5° |
| C2 | C3 | HC32 | 110.7° | 109.5° |
| HC21 | C2 | HC22 | 99.2° | 109.5° |
| C4 | C3 | HC31 | 110.6° | 109.5° |
| C4 | C3 | HC32 | 110.7° | 109.5° |
| C3 | C4 | C5 | 113.6° | 109.5° |
| C3 | C4 | HC41 | 110.7° | 109.5° |
| C3 | C4 | HC42 | 110.7° | 109.5° |
| HC31 | C3 | HC32 | 99.7° | 109.5° |
| C5 | C4 | HC41 | 110.7° | 109.5° |
| C5 | C4 | HC42 | 110.8° | 109.5° |
| C4 | C5 | C6 | 112.8° | 109.5° |
| C4 | C5 | HC51 | 111.0° | 109.5° |
| C4 | C5 | HC52 | 111.0° | 109.5° |
| HC41 | C4 | HC42 | 99.6° | 109.5° |
| C6 | C5 | HC51 | 111.0° | 109.4° |
| C6 | C5 | HC52 | 111.0° | 109.4° |
| C5 | C6 | C7 | 115.2° | 109.5° |
| C5 | C6 | HC61 | 110.1° | 109.5° |
| C5 | C6 | HC62 | 110.1° | 109.5° |
| HC51 | C5 | HC52 | 99.4° | 109.5° |
| C7 | C6 | HC61 | 110.2° | 109.5° |
| C7 | C6 | HC62 | 110.2° | 109.5° |
| C6 | C7 | O71 | 119.4° | 120.0° |
| C6 | C7 | O72 | 120.3° | 120.1° |
| HC61 | C6 | HC62 | 100.1° | 109.4° |
| O71 | C7 | O72 | 120.3° | 119.9° |
| C7 | O72 | H72 | 120.3° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C1 | O12 | C2 | 174.2° | 180.0° |
| O11 | C1 | O12 | H12 | 180.0° | 0.0° |
| O11 | C1 | C2 | C3 | 103.9° | 0.0° |
| O11 | C1 | C2 | HC21 | 21.4° | 120.0° |
| O11 | C1 | C2 | HC22 | 130.9° | 120.0° |
| O12 | C1 | C2 | C3 | 81.7° | 180.0° |
| O12 | C1 | C2 | HC21 | 153.0° | 60.0° |
| O12 | C1 | C2 | HC22 | 43.5° | 60.0° |
| C2 | C1 | O12 | H12 | 5.8° | 180.0° |
| C1 | C2 | C3 | HC21 | 125.2° | 120.0° |
| C1 | C2 | C3 | HC22 | 125.3° | 120.0° |
| C1 | C2 | HC21 | HC22 | 117.0° | 120.0° |
| C1 | C2 | C3 | C4 | 44.0° | 180.0° |
| C1 | C2 | C3 | HC31 | 169.2° | 60.0° |
| C1 | C2 | C3 | HC32 | 81.3° | 60.0° |
| C3 | C2 | HC21 | HC22 | 117.0° | 120.0° |
| C2 | C3 | C4 | HC31 | 125.2° | 120.0° |
| C2 | C3 | C4 | HC32 | 125.3° | 120.0° |
| C2 | C3 | HC31 | HC32 | 116.5° | 120.0° |
| C2 | C3 | C4 | C5 | 173.6° | 180.0° |
| C2 | C3 | C4 | HC41 | 48.3° | 60.0° |
| C2 | C3 | C4 | HC42 | 61.1° | 60.0° |
| HC21 | C2 | C3 | C4 | 81.2° | 60.0° |
| HC21 | C2 | C3 | HC31 | 44.0° | 180.0° |
| HC21 | C2 | C3 | HC32 | 153.5° | 60.0° |
| HC22 | C2 | C3 | C4 | 169.3° | 60.0° |
| HC22 | C2 | C3 | HC31 | 65.5° | 60.0° |
| HC22 | C2 | C3 | HC32 | 44.0° | 180.0° |
| C4 | C3 | HC31 | HC32 | 116.5° | 120.0° |
| C3 | C4 | C5 | HC41 | 125.3° | 120.0° |
| C3 | C4 | C5 | HC42 | 125.3° | 120.0° |
| C3 | C4 | HC41 | HC42 | 116.5° | 120.0° |
| C3 | C4 | C5 | C6 | 172.1° | 180.0° |
| C3 | C4 | C5 | HC51 | 46.9° | 60.0° |
| C3 | C4 | C5 | HC52 | 62.6° | 60.0° |
| HC31 | C3 | C4 | C5 | 61.2° | 60.0° |
| HC31 | C3 | C4 | HC41 | 173.5° | 180.0° |
| HC31 | C3 | C4 | HC42 | 64.1° | 60.0° |
| HC32 | C3 | C4 | C5 | 48.3° | 60.0° |
| HC32 | C3 | C4 | HC41 | 77.0° | 60.0° |
| HC32 | C3 | C4 | HC42 | 173.6° | 180.0° |
| C5 | C4 | HC41 | HC42 | 116.6° | 120.0° |
| C4 | C5 | C6 | HC51 | 125.2° | 120.0° |
| C4 | C5 | C6 | HC52 | 125.2° | 120.0° |
| C4 | C5 | HC51 | HC52 | 116.8° | 120.0° |
| C4 | C5 | C6 | C7 | 170.3° | 180.0° |
| C4 | C5 | C6 | HC61 | 64.4° | 60.0° |
| C4 | C5 | C6 | HC62 | 45.0° | 60.0° |
| HC41 | C4 | C5 | C6 | 62.6° | 60.0° |
| HC41 | C4 | C5 | HC51 | 172.1° | 180.0° |
| HC41 | C4 | C5 | HC52 | 62.7° | 60.0° |
| HC42 | C4 | C5 | C6 | 46.9° | 60.0° |
| HC42 | C4 | C5 | HC51 | 78.4° | 60.0° |
| HC42 | C4 | C5 | HC52 | 172.1° | 180.0° |
| C6 | C5 | HC51 | HC52 | 116.9° | 120.0° |
| C5 | C6 | C7 | HC61 | 125.3° | 120.0° |
| C5 | C6 | C7 | HC62 | 125.2° | 120.0° |
| C5 | C6 | HC61 | HC62 | 115.9° | 120.0° |
| C5 | C6 | C7 | O71 | 149.4° | 0.0° |
| C5 | C6 | C7 | O72 | 32.0° | 180.0° |
| HC51 | C5 | C6 | C7 | 45.0° | 60.0° |
| HC51 | C5 | C6 | HC61 | 170.4° | 180.0° |
| HC51 | C5 | C6 | HC62 | 80.2° | 60.0° |
| HC52 | C5 | C6 | C7 | 64.5° | 60.0° |
| HC52 | C5 | C6 | HC61 | 60.8° | 60.0° |
| HC52 | C5 | C6 | HC62 | 170.2° | 180.0° |
| C7 | C6 | HC61 | HC62 | 116.0° | 120.0° |
| C6 | C7 | O71 | O72 | 178.6° | 180.0° |
| C6 | C7 | O72 | H72 | 180.0° | 180.0° |
| HC61 | C6 | C7 | O71 | 85.3° | 120.0° |
| HC61 | C6 | C7 | O72 | 93.3° | 60.0° |
| HC62 | C6 | C7 | O71 | 24.2° | 120.0° |
| HC62 | C6 | C7 | O72 | 157.2° | 60.0° |
| O71 | C7 | O72 | H72 | 1.4° | 0.0° |
