MEI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| C1 | H11A | sing | 1.09Å | 1.10Å | |
| C1 | H12A | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| O1 | C2 | sing | 1.43Å | 1.41Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C2 | C4 | sing | 1.53Å | 1.52Å | |
| C2 | C5 | sing | 1.53Å | 1.52Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C3 | H33 | sing | 1.09Å | 1.10Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C4 | H43 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | C10 | sing | 1.53Å | 1.55Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H93 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.51Å | 1.49Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | doub | 1.33Å | 1.32Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.46Å | 1.45Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | sing | 1.51Å | 1.48Å | |
| C13 | C15 | doub | 1.35Å | 1.34Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.42Å | 1.51Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | O2 | sing | 1.35Å | 1.27Å | |
| C16 | O3 | doub | 1.22Å | 1.20Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | H11A | 109.5° | 109.5° |
| O1 | C1 | H12A | 109.4° | 109.5° |
| O1 | C1 | H13 | 109.5° | 109.4° |
| C1 | O1 | C2 | 119.9° | 106.8° |
| H11A | C1 | H12A | 109.5° | 109.5° |
| H11A | C1 | H13 | 109.5° | 109.5° |
| H12A | C1 | H13 | 109.5° | 109.5° |
| O1 | C2 | C3 | 113.4° | 109.5° |
| O1 | C2 | C4 | 99.5° | 109.4° |
| O1 | C2 | C5 | 107.5° | 109.5° |
| C3 | C2 | C4 | 114.0° | 109.5° |
| C3 | C2 | C5 | 111.5° | 109.5° |
| C2 | C3 | H31 | 109.5° | 109.5° |
| C2 | C3 | H32 | 109.5° | 109.4° |
| C2 | C3 | H33 | 109.5° | 109.5° |
| C4 | C2 | C5 | 110.2° | 109.5° |
| C2 | C4 | H41 | 109.5° | 109.5° |
| C2 | C4 | H42 | 109.5° | 109.5° |
| C2 | C4 | H43 | 109.5° | 109.5° |
| C2 | C5 | C6 | 111.6° | 109.5° |
| C2 | C5 | H51 | 108.3° | 109.5° |
| C2 | C5 | H52 | 108.7° | 109.5° |
| H31 | C3 | H32 | 109.5° | 109.5° |
| H31 | C3 | H33 | 109.5° | 109.5° |
| H32 | C3 | H33 | 109.4° | 109.5° |
| H41 | C4 | H42 | 109.5° | 109.5° |
| H41 | C4 | H43 | 109.5° | 109.5° |
| H42 | C4 | H43 | 109.5° | 109.5° |
| C6 | C5 | H51 | 108.3° | 109.5° |
| C6 | C5 | H52 | 108.8° | 109.4° |
| C5 | C6 | C7 | 112.0° | 109.5° |
| C5 | C6 | H61 | 108.0° | 109.5° |
| C5 | C6 | H62 | 108.6° | 109.4° |
| H51 | C5 | H52 | 111.2° | 109.5° |
| C7 | C6 | H61 | 108.1° | 109.5° |
| C7 | C6 | H62 | 108.6° | 109.5° |
| C6 | C7 | C8 | 110.8° | 109.5° |
| C6 | C7 | H71 | 108.7° | 109.5° |
| C6 | C7 | H72 | 109.0° | 109.4° |
| H61 | C6 | H62 | 111.5° | 109.5° |
| C8 | C7 | H71 | 108.8° | 109.5° |
| C8 | C7 | H72 | 109.0° | 109.5° |
| C7 | C8 | C9 | 108.2° | 109.5° |
| C7 | C8 | C10 | 110.1° | 109.5° |
| C7 | C8 | H8 | 113.1° | 109.5° |
| H71 | C7 | H72 | 110.5° | 109.5° |
| C9 | C8 | C10 | 117.3° | 109.4° |
| C9 | C8 | H8 | 105.1° | 109.5° |
| C8 | C9 | H91 | 109.5° | 109.5° |
| C8 | C9 | H92 | 109.5° | 109.5° |
| C8 | C9 | H93 | 109.5° | 109.5° |
| C10 | C8 | H8 | 103.0° | 109.4° |
| C8 | C10 | C11 | 108.7° | 109.5° |
| C8 | C10 | H101 | 109.9° | 109.5° |
| C8 | C10 | H102 | 109.7° | 109.5° |
| H91 | C9 | H92 | 109.5° | 109.4° |
| H91 | C9 | H93 | 109.5° | 109.5° |
| H92 | C9 | H93 | 109.5° | 109.5° |
| C11 | C10 | H101 | 109.9° | 109.4° |
| C11 | C10 | H102 | 109.7° | 109.4° |
| C10 | C11 | C12 | 127.6° | 120.0° |
| C10 | C11 | H11 | 116.2° | 120.0° |
| H101 | C10 | H102 | 108.8° | 109.4° |
| C12 | C11 | H11 | 116.2° | 120.0° |
| C11 | C12 | C13 | 105.6° | 120.0° |
| C11 | C12 | H12 | 127.2° | 120.1° |
| C13 | C12 | H12 | 127.2° | 119.9° |
| C12 | C13 | C14 | 111.3° | 120.0° |
| C12 | C13 | C15 | 128.4° | 120.0° |
| C14 | C13 | C15 | 120.2° | 120.0° |
| C13 | C14 | H141 | 109.4° | 109.5° |
| C13 | C14 | H142 | 109.4° | 109.4° |
| C13 | C14 | H143 | 109.5° | 109.4° |
| C13 | C15 | C16 | 120.6° | 120.0° |
| C13 | C15 | H15 | 119.7° | 120.0° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H141 | C14 | H143 | 109.5° | 109.5° |
| H142 | C14 | H143 | 109.5° | 109.5° |
| C16 | C15 | H15 | 119.7° | 120.0° |
| C15 | C16 | O2 | 133.8° | 120.0° |
| C15 | C16 | O3 | 110.0° | 120.0° |
| O2 | C16 | O3 | 116.1° | 120.0° |
| C16 | O2 | HO2 | 109.5° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | H11A | H12A | 120.0° | 120.0° |
| O1 | C1 | H11A | H13 | 120.0° | 120.0° |
| O1 | C1 | H12A | H13 | 120.0° | 119.9° |
| C1 | O1 | C2 | C3 | 12.7° | 58.0° |
| C1 | O1 | C2 | C4 | 108.8° | 62.0° |
| C1 | O1 | C2 | C5 | 136.4° | 178.1° |
| H11A | C1 | H12A | H13 | 120.0° | 120.0° |
| H11A | C1 | O1 | C2 | 12.8° | 58.2° |
| H12A | C1 | O1 | C2 | 132.8° | 178.2° |
| H13 | C1 | O1 | C2 | 107.2° | 61.8° |
| O1 | C2 | C3 | C4 | 112.9° | 120.0° |
| O1 | C2 | C3 | C5 | 121.5° | 120.0° |
| O1 | C2 | C4 | C5 | 112.8° | 120.0° |
| O1 | C2 | C3 | H31 | 72.4° | 69.0° |
| O1 | C2 | C3 | H32 | 47.6° | 171.1° |
| O1 | C2 | C3 | H33 | 167.6° | 51.0° |
| O1 | C2 | C4 | H41 | 123.2° | 53.7° |
| O1 | C2 | C4 | H42 | 3.2° | 173.7° |
| O1 | C2 | C4 | H43 | 116.8° | 66.3° |
| O1 | C2 | C5 | C6 | 89.5° | 65.0° |
| O1 | C2 | C5 | H51 | 29.6° | 175.0° |
| O1 | C2 | C5 | H52 | 150.5° | 55.0° |
| C3 | C2 | C4 | C5 | 126.3° | 120.0° |
| C2 | C3 | H31 | H32 | 120.0° | 119.9° |
| C2 | C3 | H31 | H33 | 120.1° | 120.0° |
| C2 | C3 | H32 | H33 | 120.0° | 120.0° |
| C3 | C2 | C4 | H41 | 2.2° | 173.7° |
| C3 | C2 | C4 | H42 | 117.8° | 66.3° |
| C3 | C2 | C4 | H43 | 122.2° | 53.7° |
| C3 | C2 | C5 | C6 | 145.7° | 55.0° |
| C3 | C2 | C5 | H51 | 95.2° | 65.0° |
| C3 | C2 | C5 | H52 | 25.7° | 175.0° |
| C4 | C2 | C3 | H31 | 174.7° | 51.0° |
| C4 | C2 | C3 | H32 | 65.3° | 69.0° |
| C4 | C2 | C3 | H33 | 54.7° | 171.0° |
| C2 | C4 | H41 | H42 | 120.0° | 120.0° |
| C2 | C4 | H41 | H43 | 120.0° | 120.0° |
| C2 | C4 | H42 | H43 | 120.0° | 120.0° |
| C4 | C2 | C5 | C6 | 18.0° | 175.0° |
| C4 | C2 | C5 | H51 | 137.1° | 55.0° |
| C4 | C2 | C5 | H52 | 102.0° | 65.0° |
| C5 | C2 | C3 | H31 | 49.2° | 171.0° |
| C5 | C2 | C3 | H32 | 169.2° | 51.0° |
| C5 | C2 | C3 | H33 | 70.8° | 69.0° |
| C5 | C2 | C4 | H41 | 124.0° | 66.3° |
| C5 | C2 | C4 | H42 | 116.0° | 53.7° |
| C5 | C2 | C4 | H43 | 4.0° | 173.7° |
| C2 | C5 | C6 | H51 | 119.1° | 120.0° |
| C2 | C5 | C6 | H52 | 120.0° | 120.0° |
| C2 | C5 | H51 | H52 | 119.4° | 120.0° |
| C2 | C5 | C6 | C7 | 162.4° | 180.0° |
| C2 | C5 | C6 | H61 | 78.7° | 60.0° |
| C2 | C5 | C6 | H62 | 42.4° | 60.0° |
| H31 | C3 | H32 | H33 | 120.0° | 120.0° |
| H41 | C4 | H42 | H43 | 120.0° | 120.0° |
| C6 | C5 | H51 | H52 | 119.4° | 119.9° |
| C5 | C6 | C7 | H61 | 118.9° | 120.0° |
| C5 | C6 | C7 | H62 | 120.0° | 120.0° |
| C5 | C6 | H61 | H62 | 119.3° | 119.9° |
| C5 | C6 | C7 | C8 | 101.5° | 180.0° |
| C5 | C6 | C7 | H71 | 139.0° | 60.0° |
| C5 | C6 | C7 | H72 | 18.5° | 60.0° |
| H51 | C5 | C6 | C7 | 43.3° | 60.0° |
| H51 | C5 | C6 | H61 | 162.2° | 180.0° |
| H51 | C5 | C6 | H62 | 76.7° | 60.0° |
| H52 | C5 | C6 | C7 | 77.6° | 60.0° |
| H52 | C5 | C6 | H61 | 41.3° | 60.0° |
| H52 | C5 | C6 | H62 | 162.4° | NaN° |
| C7 | C6 | H61 | H62 | 119.3° | 120.0° |
| C6 | C7 | C8 | H71 | 119.4° | 120.0° |
| C6 | C7 | C8 | H72 | 120.0° | 119.9° |
| C6 | C7 | H71 | H72 | 119.6° | 119.9° |
| C6 | C7 | C8 | C9 | 158.7° | 65.0° |
| C6 | C7 | C8 | C10 | 71.9° | 175.0° |
| C6 | C7 | C8 | H8 | 42.7° | 55.1° |
| H61 | C6 | C7 | C8 | 17.4° | 60.0° |
| H61 | C6 | C7 | H71 | 102.1° | 180.0° |
| H61 | C6 | C7 | H72 | 137.4° | 60.0° |
| H62 | C6 | C7 | C8 | 138.5° | 60.0° |
| H62 | C6 | C7 | H71 | 19.0° | 60.0° |
| H62 | C6 | C7 | H72 | 101.5° | 180.0° |
| C8 | C7 | H71 | H72 | 119.6° | 120.0° |
| C7 | C8 | C9 | C10 | 125.2° | 120.0° |
| C7 | C8 | C9 | H8 | 121.1° | 120.1° |
| C7 | C8 | C10 | H8 | 120.9° | 120.0° |
| C7 | C8 | C9 | H91 | 141.9° | 179.9° |
| C7 | C8 | C9 | H92 | 98.0° | 60.0° |
| C7 | C8 | C9 | H93 | 22.0° | 60.1° |
| C7 | C8 | C10 | C11 | 87.2° | 175.0° |
| C7 | C8 | C10 | H101 | 33.1° | 55.0° |
| C7 | C8 | C10 | H102 | 152.8° | 65.0° |
| H71 | C7 | C8 | C9 | 39.3° | 175.0° |
| H71 | C7 | C8 | C10 | 168.6° | 55.0° |
| H71 | C7 | C8 | H8 | 76.7° | 65.0° |
| H72 | C7 | C8 | C9 | 81.3° | 54.9° |
| H72 | C7 | C8 | C10 | 48.1° | 65.0° |
| H72 | C7 | C8 | H8 | 162.7° | 175.0° |
| C9 | C8 | C10 | H8 | 114.9° | 120.0° |
| C8 | C9 | H91 | H92 | 120.0° | 120.0° |
| C8 | C9 | H91 | H93 | 120.0° | 120.0° |
| C8 | C9 | H92 | H93 | 120.0° | 120.1° |
| C9 | C8 | C10 | C11 | 37.0° | 65.0° |
| C9 | C8 | C10 | H101 | 157.3° | 175.0° |
| C9 | C8 | C10 | H102 | 83.0° | 55.0° |
| C10 | C8 | C9 | H91 | 16.8° | 60.0° |
| C10 | C8 | C9 | H92 | 136.8° | 60.0° |
| C10 | C8 | C9 | H93 | 103.2° | 180.0° |
| C8 | C10 | C11 | H101 | 120.3° | 120.0° |
| C8 | C10 | C11 | H102 | 120.0° | 120.1° |
| C8 | C10 | H101 | H102 | 120.2° | 120.0° |
| C8 | C10 | C11 | C12 | 106.6° | 124.9° |
| C8 | C10 | C11 | H11 | 73.4° | 55.0° |
| H8 | C8 | C9 | H91 | 96.9° | 60.0° |
| H8 | C8 | C9 | H92 | 23.1° | 179.9° |
| H8 | C8 | C9 | H93 | 143.1° | 60.0° |
| H8 | C8 | C10 | C11 | 151.9° | 55.0° |
| H8 | C8 | C10 | H101 | 87.8° | 65.0° |
| H8 | C8 | C10 | H102 | 31.9° | 175.0° |
| H91 | C9 | H92 | H93 | 120.0° | 119.9° |
| C11 | C10 | H101 | H102 | 120.2° | 119.9° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 178.7° | 180.0° |
| C10 | C11 | C12 | H12 | 1.3° | 0.1° |
| H101 | C10 | C11 | C12 | 13.8° | 4.9° |
| H101 | C10 | C11 | H11 | 166.2° | 175.0° |
| H102 | C10 | C11 | C12 | 133.5° | 115.0° |
| H102 | C10 | C11 | H11 | 46.5° | 65.1° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 6.7° | 0.0° |
| C11 | C12 | C13 | C15 | 170.6° | 180.0° |
| H11 | C11 | C12 | C13 | 1.3° | 0.0° |
| H11 | C11 | C12 | H12 | 178.7° | 180.0° |
| C12 | C13 | C14 | C15 | 177.5° | 180.0° |
| C12 | C13 | C14 | H141 | 120.4° | 174.2° |
| C12 | C13 | C14 | H142 | 0.4° | 54.2° |
| C12 | C13 | C14 | H143 | 119.6° | 65.8° |
| C12 | C13 | C15 | C16 | 178.3° | 165.0° |
| C12 | C13 | C15 | H15 | 1.8° | 15.1° |
| H12 | C12 | C13 | C14 | 173.3° | 180.0° |
| H12 | C12 | C13 | C15 | 9.4° | 0.0° |
| C13 | C14 | H141 | H142 | 120.0° | 120.0° |
| C13 | C14 | H141 | H143 | 120.0° | 120.0° |
| C13 | C14 | H142 | H143 | 120.0° | 119.9° |
| C14 | C13 | C15 | C16 | 4.7° | 15.1° |
| C14 | C13 | C15 | H15 | 175.3° | 164.9° |
| C15 | C13 | C14 | H141 | 62.1° | 5.8° |
| C15 | C13 | C14 | H142 | 177.9° | 125.8° |
| C15 | C13 | C14 | H143 | 57.9° | 114.2° |
| C13 | C15 | C16 | H15 | 180.0° | 180.0° |
| C13 | C15 | C16 | O2 | 68.3° | 173.2° |
| C13 | C15 | C16 | O3 | 110.7° | 6.8° |
| H141 | C14 | H142 | H143 | 120.0° | 120.1° |
| C15 | C16 | O2 | O3 | 179.0° | 180.0° |
| C15 | C16 | O2 | HO2 | 179.0° | 180.0° |
| H15 | C15 | C16 | O2 | 111.7° | 6.7° |
| H15 | C15 | C16 | O3 | 69.3° | 173.2° |
| O3 | C16 | O2 | HO2 | 0.0° | 0.0° |
