DEM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CM | O1 | sing | 1.43Å | 1.43Å | |
| CM | O5 | sing | 1.43Å | 1.44Å | |
| CM | HCM1 | sing | 1.09Å | 1.12Å | |
| CM | HCM2 | sing | 1.09Å | 1.11Å | |
| C1 | C2 | sing | 1.53Å | 1.49Å | |
| C1 | O1 | sing | 1.43Å | 1.41Å | |
| C1 | HC11 | sing | 1.09Å | 1.11Å | |
| C1 | HC12 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | HC21 | sing | 1.09Å | 1.11Å | |
| C2 | HC22 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | HC31 | sing | 1.09Å | 1.12Å | |
| C3 | HC32 | sing | 1.09Å | 1.12Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | HC41 | sing | 1.09Å | 1.12Å | |
| C4 | HC42 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.53Å | 1.48Å | |
| C5 | HC51 | sing | 1.09Å | 1.11Å | |
| C5 | HC52 | sing | 1.09Å | 1.12Å | |
| C6 | C7 | sing | 1.53Å | 1.48Å | |
| C6 | HC61 | sing | 1.09Å | 1.11Å | |
| C6 | HC62 | sing | 1.09Å | 1.12Å | |
| C7 | C8 | sing | 1.53Å | 1.48Å | |
| C7 | HC71 | sing | 1.09Å | 1.12Å | |
| C7 | HC72 | sing | 1.09Å | 1.12Å | |
| C8 | C9 | sing | 1.53Å | 1.49Å | |
| C8 | HC81 | sing | 1.09Å | 1.11Å | |
| C8 | HC82 | sing | 1.09Å | 1.11Å | |
| C9 | C10 | sing | 1.53Å | 1.50Å | |
| C9 | HC91 | sing | 1.09Å | 1.12Å | |
| C9 | HC92 | sing | 1.09Å | 1.12Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C10 | H103 | sing | 1.09Å | 1.11Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | CM | O5 | 110.5° | 109.5° |
| O1 | CM | HCM1 | 111.8° | 109.5° |
| O1 | CM | HCM2 | 111.9° | 109.5° |
| CM | O1 | C1 | 114.6° | 106.9° |
| O5 | CM | HCM1 | 111.8° | 109.5° |
| O5 | CM | HCM2 | 111.8° | 109.4° |
| CM | O5 | HO5 | 110.5° | 106.8° |
| HCM1 | CM | HCM2 | 98.6° | 109.4° |
| C2 | C1 | O1 | 110.5° | 109.6° |
| C2 | C1 | HC11 | 111.8° | 109.4° |
| C2 | C1 | HC12 | 111.8° | 109.5° |
| C1 | C2 | C3 | 107.1° | 109.6° |
| C1 | C2 | HC21 | 113.1° | 109.4° |
| C1 | C2 | HC22 | 113.1° | 109.5° |
| O1 | C1 | HC11 | 111.8° | 109.5° |
| O1 | C1 | HC12 | 111.8° | 109.5° |
| HC11 | C1 | HC12 | 98.6° | 109.4° |
| C3 | C2 | HC21 | 113.1° | 109.4° |
| C3 | C2 | HC22 | 113.0° | 109.5° |
| C2 | C3 | C4 | 111.0° | 109.5° |
| C2 | C3 | HC31 | 111.7° | 109.4° |
| C2 | C3 | HC32 | 111.7° | 109.5° |
| HC21 | C2 | HC22 | 97.4° | 109.4° |
| C4 | C3 | HC31 | 111.6° | 109.4° |
| C4 | C3 | HC32 | 111.7° | 109.5° |
| C3 | C4 | C5 | 110.7° | 109.5° |
| C3 | C4 | HC41 | 111.8° | 109.5° |
| C3 | C4 | HC42 | 111.8° | 109.5° |
| HC31 | C3 | HC32 | 98.7° | 109.4° |
| C5 | C4 | HC41 | 111.7° | 109.4° |
| C5 | C4 | HC42 | 111.7° | 109.5° |
| C4 | C5 | C6 | 104.5° | 109.6° |
| C4 | C5 | HC51 | 114.1° | 109.4° |
| C4 | C5 | HC52 | 114.1° | 109.5° |
| HC41 | C4 | HC42 | 98.6° | 109.4° |
| C6 | C5 | HC51 | 114.0° | 109.4° |
| C6 | C5 | HC52 | 114.1° | 109.5° |
| C5 | C6 | C7 | 113.5° | 109.6° |
| C5 | C6 | HC61 | 110.8° | 109.5° |
| C5 | C6 | HC62 | 110.7° | 109.5° |
| HC51 | C5 | HC52 | 96.4° | 109.5° |
| C7 | C6 | HC61 | 110.7° | 109.4° |
| C7 | C6 | HC62 | 110.7° | 109.5° |
| C6 | C7 | C8 | 102.8° | 109.6° |
| C6 | C7 | HC71 | 114.8° | 109.4° |
| C6 | C7 | HC72 | 114.8° | 109.5° |
| HC61 | C6 | HC62 | 99.6° | 109.4° |
| C8 | C7 | HC71 | 114.7° | 109.4° |
| C8 | C7 | HC72 | 114.7° | 109.5° |
| C7 | C8 | C9 | 117.3° | 109.5° |
| C7 | C8 | HC81 | 109.4° | 109.4° |
| C7 | C8 | HC82 | 109.4° | 109.5° |
| HC71 | C7 | HC72 | 95.7° | 109.5° |
| C9 | C8 | HC81 | 109.3° | 109.4° |
| C9 | C8 | HC82 | 109.4° | 109.5° |
| C8 | C9 | C10 | 105.6° | 109.6° |
| C8 | C9 | HC91 | 113.7° | 109.4° |
| C8 | C9 | HC92 | 113.7° | 109.5° |
| HC81 | C8 | HC82 | 100.8° | 109.5° |
| C10 | C9 | HC91 | 113.7° | 109.4° |
| C10 | C9 | HC92 | 113.7° | 109.5° |
| C9 | C10 | H101 | 105.6° | 109.6° |
| C9 | C10 | H102 | 113.7° | 109.5° |
| C9 | C10 | H103 | 113.7° | 109.4° |
| HC91 | C9 | HC92 | 96.7° | 109.4° |
| H101 | C10 | H102 | 113.6° | 109.6° |
| H101 | C10 | H103 | 113.6° | 109.4° |
| H102 | C10 | H103 | 96.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | CM | O5 | HCM1 | 125.2° | 120.1° |
| O1 | CM | O5 | HCM2 | 125.3° | 120.0° |
| O1 | CM | HCM1 | HCM2 | 117.8° | 120.0° |
| CM | O1 | C1 | C2 | 158.0° | 180.0° |
| CM | O1 | C1 | HC11 | 32.8° | 60.0° |
| CM | O1 | C1 | HC12 | 76.7° | 59.9° |
| O1 | CM | O5 | HO5 | 180.0° | 180.0° |
| O5 | CM | HCM1 | HCM2 | 117.7° | 119.9° |
| O5 | CM | O1 | C1 | 63.1° | 90.0° |
| HCM1 | CM | O1 | C1 | 62.1° | 150.0° |
| HCM1 | CM | O5 | HO5 | 54.8° | 59.9° |
| HCM2 | CM | O1 | C1 | 171.6° | 30.0° |
| HCM2 | CM | O5 | HO5 | 54.7° | 60.0° |
| C2 | C1 | O1 | HC11 | 125.2° | 120.0° |
| C2 | C1 | O1 | HC12 | 125.3° | 120.1° |
| C2 | C1 | HC11 | HC12 | 117.7° | 120.0° |
| C1 | C2 | C3 | HC21 | 125.3° | 120.0° |
| C1 | C2 | C3 | HC22 | 125.3° | 120.1° |
| C1 | C2 | HC21 | HC22 | 119.0° | 120.0° |
| C1 | C2 | C3 | C4 | 180.0° | 180.0° |
| C1 | C2 | C3 | HC31 | 54.8° | 60.0° |
| C1 | C2 | C3 | HC32 | 54.7° | 59.9° |
| O1 | C1 | HC11 | HC12 | 117.8° | 120.0° |
| O1 | C1 | C2 | C3 | 138.0° | 180.0° |
| O1 | C1 | C2 | HC21 | 12.7° | 60.0° |
| O1 | C1 | C2 | HC22 | 96.8° | 59.9° |
| HC11 | C1 | C2 | C3 | 12.7° | 60.0° |
| HC11 | C1 | C2 | HC21 | 112.6° | 180.0° |
| HC11 | C1 | C2 | HC22 | 137.9° | 60.1° |
| HC12 | C1 | C2 | C3 | 96.7° | 59.9° |
| HC12 | C1 | C2 | HC21 | 138.0° | 60.1° |
| HC12 | C1 | C2 | HC22 | 28.5° | 180.0° |
| C3 | C2 | HC21 | HC22 | 119.0° | 120.0° |
| C2 | C3 | C4 | HC31 | 125.3° | 120.0° |
| C2 | C3 | C4 | HC32 | 125.3° | 120.1° |
| C2 | C3 | HC31 | HC32 | 117.6° | 120.0° |
| C2 | C3 | C4 | C5 | 179.8° | 180.0° |
| C2 | C3 | C4 | HC41 | 54.6° | 60.0° |
| C2 | C3 | C4 | HC42 | 55.0° | 59.9° |
| HC21 | C2 | C3 | C4 | 54.7° | 60.0° |
| HC21 | C2 | C3 | HC31 | 180.0° | 180.0° |
| HC21 | C2 | C3 | HC32 | 70.6° | 60.1° |
| HC22 | C2 | C3 | C4 | 54.7° | 59.9° |
| HC22 | C2 | C3 | HC31 | 70.5° | 60.1° |
| HC22 | C2 | C3 | HC32 | 180.0° | NaN° |
| C4 | C3 | HC31 | HC32 | 117.5° | 120.0° |
| C3 | C4 | C5 | HC41 | 125.3° | 120.0° |
| C3 | C4 | C5 | HC42 | 125.3° | 120.1° |
| C3 | C4 | HC41 | HC42 | 117.7° | 120.0° |
| C3 | C4 | C5 | C6 | 69.8° | 180.0° |
| C3 | C4 | C5 | HC51 | 55.4° | 60.1° |
| C3 | C4 | C5 | HC52 | 164.9° | 59.9° |
| HC31 | C3 | C4 | C5 | 54.9° | 60.0° |
| HC31 | C3 | C4 | HC41 | 179.9° | 180.0° |
| HC31 | C3 | C4 | HC42 | 70.3° | 60.1° |
| HC32 | C3 | C4 | C5 | 54.5° | 59.9° |
| HC32 | C3 | C4 | HC41 | 70.7° | 60.1° |
| HC32 | C3 | C4 | HC42 | 179.8° | 180.0° |
| C5 | C4 | HC41 | HC42 | 117.6° | 119.9° |
| C4 | C5 | C6 | HC51 | 125.3° | 119.9° |
| C4 | C5 | C6 | HC52 | 125.3° | 120.1° |
| C4 | C5 | HC51 | HC52 | 120.0° | 120.0° |
| C4 | C5 | C6 | C7 | 177.3° | 180.0° |
| C4 | C5 | C6 | HC61 | 57.5° | 60.0° |
| C4 | C5 | C6 | HC62 | 52.0° | 59.9° |
| HC41 | C4 | C5 | C6 | 164.9° | 60.0° |
| HC41 | C4 | C5 | HC51 | 69.9° | 179.9° |
| HC41 | C4 | C5 | HC52 | 39.6° | 60.1° |
| HC42 | C4 | C5 | C6 | 55.5° | 59.9° |
| HC42 | C4 | C5 | HC51 | 179.3° | 60.0° |
| HC42 | C4 | C5 | HC52 | 69.8° | 180.0° |
| C6 | C5 | HC51 | HC52 | 120.0° | 120.0° |
| C5 | C6 | C7 | HC61 | 125.3° | 120.0° |
| C5 | C6 | C7 | HC62 | 125.2° | 120.1° |
| C5 | C6 | HC61 | HC62 | 116.7° | 120.0° |
| C5 | C6 | C7 | C8 | 175.6° | 180.0° |
| C5 | C6 | C7 | HC71 | 50.3° | 60.1° |
| C5 | C6 | C7 | HC72 | 59.1° | 59.9° |
| HC51 | C5 | C6 | C7 | 52.0° | 60.1° |
| HC51 | C5 | C6 | HC61 | 177.2° | 180.0° |
| HC51 | C5 | C6 | HC62 | 73.2° | 60.0° |
| HC52 | C5 | C6 | C7 | 57.4° | 59.9° |
| HC52 | C5 | C6 | HC61 | 67.8° | 60.1° |
| HC52 | C5 | C6 | HC62 | 177.4° | NaN° |
| C7 | C6 | HC61 | HC62 | 116.6° | 119.9° |
| C6 | C7 | C8 | HC71 | 125.3° | 119.9° |
| C6 | C7 | C8 | HC72 | 125.3° | 120.1° |
| C6 | C7 | HC71 | HC72 | 120.6° | 120.0° |
| C6 | C7 | C8 | C9 | 176.1° | 180.0° |
| C6 | C7 | C8 | HC81 | 58.7° | 60.1° |
| C6 | C7 | C8 | HC82 | 50.9° | 59.9° |
| HC61 | C6 | C7 | C8 | 59.1° | 60.0° |
| HC61 | C6 | C7 | HC71 | 175.6° | 179.9° |
| HC61 | C6 | C7 | HC72 | 66.2° | 60.1° |
| HC62 | C6 | C7 | C8 | 50.4° | 59.9° |
| HC62 | C6 | C7 | HC71 | 74.9° | 60.0° |
| HC62 | C6 | C7 | HC72 | 175.7° | 180.0° |
| C8 | C7 | HC71 | HC72 | 120.6° | 120.0° |
| C7 | C8 | C9 | HC81 | 125.2° | 119.9° |
| C7 | C8 | C9 | HC82 | 125.3° | 120.1° |
| C7 | C8 | HC81 | HC82 | 115.2° | 120.0° |
| C7 | C8 | C9 | C10 | 177.7° | 180.0° |
| C7 | C8 | C9 | HC91 | 52.4° | 60.1° |
| C7 | C8 | C9 | HC92 | 57.1° | 59.9° |
| HC71 | C7 | C8 | C9 | 50.8° | 60.1° |
| HC71 | C7 | C8 | HC81 | 176.0° | 180.0° |
| HC71 | C7 | C8 | HC82 | 74.5° | 60.0° |
| HC72 | C7 | C8 | C9 | 58.6° | 59.9° |
| HC72 | C7 | C8 | HC81 | 66.6° | 60.0° |
| HC72 | C7 | C8 | HC82 | 176.2° | 180.0° |
| C9 | C8 | HC81 | HC82 | 115.1° | 120.1° |
| C8 | C9 | C10 | HC91 | 125.3° | 120.0° |
| C8 | C9 | C10 | HC92 | 125.3° | 120.1° |
| C8 | C9 | HC91 | HC92 | 119.6° | 120.0° |
| C8 | C9 | C10 | H101 | 180.0° | 180.0° |
| C8 | C9 | C10 | H102 | 54.8° | 59.9° |
| C8 | C9 | C10 | H103 | 54.8° | 60.1° |
| HC81 | C8 | C9 | C10 | 57.1° | 60.1° |
| HC81 | C8 | C9 | HC91 | 177.6° | 179.9° |
| HC81 | C8 | C9 | HC92 | 68.2° | 60.0° |
| HC82 | C8 | C9 | C10 | 52.4° | 59.9° |
| HC82 | C8 | C9 | HC91 | 72.9° | 60.0° |
| HC82 | C8 | C9 | HC92 | 177.7° | 179.9° |
| C10 | C9 | HC91 | HC92 | 119.5° | 120.0° |
| C9 | C10 | H101 | H102 | 125.3° | 120.1° |
| C9 | C10 | H101 | H103 | 125.2° | 119.9° |
| C9 | C10 | H102 | H103 | 119.6° | 119.9° |
| HC91 | C9 | C10 | H101 | 54.7° | 60.0° |
| HC91 | C9 | C10 | H102 | 179.9° | 60.1° |
| HC91 | C9 | C10 | H103 | 70.5° | 179.9° |
| HC92 | C9 | C10 | H101 | 54.7° | 59.9° |
| HC92 | C9 | C10 | H102 | 70.5° | 180.0° |
| HC92 | C9 | C10 | H103 | 179.9° | 60.0° |
| H101 | C10 | H102 | H103 | 119.6° | 120.0° |
