ODT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.24Å | |
| C1 | O2 | sing | 1.34Å | 1.25Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | doub | 1.33Å | 1.33Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.46Å | 1.46Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | doub | 1.35Å | 1.32Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | sing | 1.46Å | 1.46Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | doub | 1.33Å | 1.34Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | sing | 1.51Å | 1.52Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 122.6° | 120.0° |
| O1 | C1 | C2 | 116.2° | 120.0° |
| O2 | C1 | C2 | 121.2° | 120.0° |
| C1 | O2 | HO2 | 109.5° | 120.0° |
| C1 | C2 | C3 | 107.6° | 109.5° |
| C1 | C2 | H21 | 110.5° | 109.5° |
| C1 | C2 | H22 | 110.1° | 109.5° |
| C3 | C2 | H21 | 110.5° | 109.5° |
| C3 | C2 | H22 | 110.1° | 109.5° |
| C2 | C3 | C4 | 112.2° | 109.5° |
| C2 | C3 | H31 | 108.0° | 109.5° |
| C2 | C3 | H32 | 108.6° | 109.5° |
| H21 | C2 | H22 | 108.1° | 109.5° |
| C4 | C3 | H31 | 108.0° | 109.5° |
| C4 | C3 | H32 | 108.6° | 109.4° |
| C3 | C4 | C5 | 110.0° | 109.5° |
| C3 | C4 | H41 | 109.2° | 109.5° |
| C3 | C4 | H42 | 109.3° | 109.4° |
| H31 | C3 | H32 | 111.6° | 109.5° |
| C5 | C4 | H41 | 109.2° | 109.5° |
| C5 | C4 | H42 | 109.3° | 109.5° |
| C4 | C5 | C6 | 108.9° | 109.5° |
| C4 | C5 | H51 | 109.8° | 109.5° |
| C4 | C5 | H52 | 109.6° | 109.5° |
| H41 | C4 | H42 | 109.9° | 109.5° |
| C6 | C5 | H51 | 109.8° | 109.4° |
| C6 | C5 | H52 | 109.7° | 109.5° |
| C5 | C6 | C7 | 113.1° | 109.5° |
| C5 | C6 | H61 | 107.5° | 109.4° |
| C5 | C6 | H62 | 108.3° | 109.5° |
| H51 | C5 | H52 | 109.0° | 109.5° |
| C7 | C6 | H61 | 107.4° | 109.5° |
| C7 | C6 | H62 | 108.3° | 109.5° |
| C6 | C7 | C8 | 109.8° | 109.5° |
| C6 | C7 | H71 | 109.3° | 109.5° |
| C6 | C7 | H72 | 109.4° | 109.4° |
| H61 | C6 | H62 | 112.4° | 109.5° |
| C8 | C7 | H71 | 109.3° | 109.5° |
| C8 | C7 | H72 | 109.4° | 109.5° |
| C7 | C8 | C9 | 106.9° | 109.5° |
| C7 | C8 | H81 | 110.9° | 109.5° |
| C7 | C8 | H82 | 110.3° | 109.4° |
| H71 | C7 | H72 | 109.7° | 109.5° |
| C9 | C8 | H81 | 110.9° | 109.5° |
| C9 | C8 | H82 | 110.3° | 109.5° |
| C8 | C9 | C10 | 117.8° | 109.5° |
| C8 | C9 | H91 | 104.9° | 109.4° |
| C8 | C9 | H92 | 106.8° | 109.5° |
| H81 | C8 | H82 | 107.5° | 109.5° |
| C10 | C9 | H91 | 104.9° | 109.5° |
| C10 | C9 | H92 | 106.8° | 109.5° |
| C9 | C10 | C11 | 120.2° | 109.5° |
| C9 | C10 | H101 | 103.5° | 109.5° |
| C9 | C10 | H102 | 106.0° | 109.5° |
| H91 | C9 | H92 | 116.2° | 109.5° |
| C11 | C10 | H101 | 103.5° | 109.5° |
| C11 | C10 | H102 | 106.0° | 109.5° |
| C10 | C11 | C12 | 110.7° | 120.1° |
| C10 | C11 | H11 | 124.6° | 120.0° |
| H101 | C10 | H102 | 118.3° | 109.5° |
| C12 | C11 | H11 | 124.7° | 120.0° |
| C11 | C12 | C13 | 129.1° | 120.1° |
| C11 | C12 | H12 | 115.4° | 119.9° |
| C13 | C12 | H12 | 115.4° | 120.0° |
| C12 | C13 | C14 | 127.3° | 120.0° |
| C12 | C13 | H13 | 116.3° | 120.0° |
| C14 | C13 | H13 | 116.3° | 120.0° |
| C13 | C14 | C15 | 115.6° | 120.0° |
| C13 | C14 | H14 | 122.2° | 120.0° |
| C15 | C14 | H14 | 122.2° | 120.0° |
| C14 | C15 | C16 | 122.6° | 120.0° |
| C14 | C15 | H15 | 118.7° | 120.0° |
| C16 | C15 | H15 | 118.7° | 120.0° |
| C15 | C16 | C17 | 123.9° | 120.0° |
| C15 | C16 | H16 | 118.1° | 120.0° |
| C17 | C16 | H16 | 118.0° | 120.1° |
| C16 | C17 | C18 | 109.9° | 109.5° |
| C16 | C17 | H171 | 109.2° | 109.4° |
| C16 | C17 | H172 | 109.3° | 109.4° |
| C18 | C17 | H171 | 109.2° | 109.5° |
| C18 | C17 | H172 | 109.3° | 109.5° |
| C17 | C18 | H181 | 109.5° | 109.5° |
| C17 | C18 | H182 | 109.4° | 109.5° |
| C17 | C18 | H183 | 109.5° | 109.4° |
| H171 | C17 | H172 | 109.9° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H181 | C18 | H183 | 109.5° | 109.5° |
| H182 | C18 | H183 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | C2 | 179.9° | 179.9° |
| O1 | C1 | O2 | HO2 | 0.0° | 0.1° |
| O1 | C1 | C2 | C3 | 9.1° | 0.0° |
| O1 | C1 | C2 | H21 | 129.8° | 120.0° |
| O1 | C1 | C2 | H22 | 110.9° | 120.0° |
| O2 | C1 | C2 | C3 | 170.8° | 180.0° |
| O2 | C1 | C2 | H21 | 50.1° | 60.0° |
| O2 | C1 | C2 | H22 | 69.2° | 60.0° |
| C2 | C1 | O2 | HO2 | 179.9° | 179.9° |
| C1 | C2 | C3 | H21 | 120.7° | 120.0° |
| C1 | C2 | C3 | H22 | 120.0° | 120.0° |
| C1 | C2 | H21 | H22 | 120.5° | 120.0° |
| C1 | C2 | C3 | C4 | 154.5° | 180.0° |
| C1 | C2 | C3 | H31 | 35.6° | 60.0° |
| C1 | C2 | C3 | H32 | 85.5° | 60.0° |
| C3 | C2 | H21 | H22 | 120.5° | 120.0° |
| C2 | C3 | C4 | H31 | 118.9° | 120.0° |
| C2 | C3 | C4 | H32 | 120.0° | 120.0° |
| C2 | C3 | H31 | H32 | 119.3° | 120.0° |
| C2 | C3 | C4 | C5 | 157.8° | 180.0° |
| C2 | C3 | C4 | H41 | 82.4° | 60.0° |
| C2 | C3 | C4 | H42 | 37.9° | 60.0° |
| H21 | C2 | C3 | C4 | 84.8° | 60.0° |
| H21 | C2 | C3 | H31 | 156.3° | 180.0° |
| H21 | C2 | C3 | H32 | 35.2° | 60.0° |
| H22 | C2 | C3 | C4 | 34.5° | 60.0° |
| H22 | C2 | C3 | H31 | 84.4° | 60.0° |
| H22 | C2 | C3 | H32 | 154.5° | NaN° |
| C4 | C3 | H31 | H32 | 119.3° | 120.0° |
| C3 | C4 | C5 | H41 | 119.8° | 120.0° |
| C3 | C4 | C5 | H42 | 120.0° | 120.0° |
| C3 | C4 | H41 | H42 | 119.9° | 120.0° |
| C3 | C4 | C5 | C6 | 103.2° | 180.0° |
| C3 | C4 | C5 | H51 | 136.6° | 60.0° |
| C3 | C4 | C5 | H52 | 16.8° | 60.0° |
| H31 | C3 | C4 | C5 | 39.0° | 60.0° |
| H31 | C3 | C4 | H41 | 158.8° | 180.0° |
| H31 | C3 | C4 | H42 | 81.0° | 60.0° |
| H32 | C3 | C4 | C5 | 82.1° | 60.0° |
| H32 | C3 | C4 | H41 | 37.6° | 60.0° |
| H32 | C3 | C4 | H42 | 157.9° | 180.0° |
| C5 | C4 | H41 | H42 | 119.9° | 120.0° |
| C4 | C5 | C6 | H51 | 120.2° | 120.0° |
| C4 | C5 | C6 | H52 | 120.0° | 120.0° |
| C4 | C5 | H51 | H52 | 120.1° | 120.0° |
| C4 | C5 | C6 | C7 | 164.5° | 180.0° |
| C4 | C5 | C6 | H61 | 46.1° | 60.0° |
| C4 | C5 | C6 | H62 | 75.5° | 60.0° |
| H41 | C4 | C5 | C6 | 16.6° | 60.0° |
| H41 | C4 | C5 | H51 | 103.7° | 180.0° |
| H41 | C4 | C5 | H52 | 136.6° | 60.0° |
| H42 | C4 | C5 | C6 | 136.8° | 60.0° |
| H42 | C4 | C5 | H51 | 16.6° | 60.0° |
| H42 | C4 | C5 | H52 | 103.2° | NaN° |
| C6 | C5 | H51 | H52 | 120.2° | 120.0° |
| C5 | C6 | C7 | H61 | 118.4° | 120.0° |
| C5 | C6 | C7 | H62 | 120.0° | 120.0° |
| C5 | C6 | H61 | H62 | 119.0° | 120.0° |
| C5 | C6 | C7 | C8 | 134.7° | 180.0° |
| C5 | C6 | C7 | H71 | 105.4° | 60.0° |
| C5 | C6 | C7 | H72 | 14.7° | 60.0° |
| H51 | C5 | C6 | C7 | 75.3° | 60.0° |
| H51 | C5 | C6 | H61 | 166.3° | 180.0° |
| H51 | C5 | C6 | H62 | 44.7° | 60.0° |
| H52 | C5 | C6 | C7 | 44.5° | 60.0° |
| H52 | C5 | C6 | H61 | 74.0° | 60.0° |
| H52 | C5 | C6 | H62 | 164.5° | NaN° |
| C7 | C6 | H61 | H62 | 119.0° | 120.0° |
| C6 | C7 | C8 | H71 | 119.8° | 120.0° |
| C6 | C7 | C8 | H72 | 120.0° | 120.0° |
| C6 | C7 | H71 | H72 | 119.9° | 119.9° |
| C6 | C7 | C8 | C9 | 146.4° | 180.0° |
| C6 | C7 | C8 | H81 | 92.6° | 60.0° |
| C6 | C7 | C8 | H82 | 26.4° | 60.0° |
| H61 | C6 | C7 | C8 | 16.3° | 60.0° |
| H61 | C6 | C7 | H71 | 136.2° | 180.0° |
| H61 | C6 | C7 | H72 | 103.7° | 60.0° |
| H62 | C6 | C7 | C8 | 105.3° | 60.0° |
| H62 | C6 | C7 | H71 | 14.6° | 60.0° |
| H62 | C6 | C7 | H72 | 134.7° | 180.0° |
| C8 | C7 | H71 | H72 | 119.9° | 120.0° |
| C7 | C8 | C9 | H81 | 121.0° | 120.0° |
| C7 | C8 | C9 | H82 | 120.0° | 120.0° |
| C7 | C8 | H81 | H82 | 120.7° | 120.0° |
| C7 | C8 | C9 | C10 | 163.8° | 180.0° |
| C7 | C8 | C9 | H91 | 80.1° | 60.0° |
| C7 | C8 | C9 | H92 | 43.8° | 60.0° |
| H71 | C7 | C8 | C9 | 26.6° | 60.0° |
| H71 | C7 | C8 | H81 | 147.6° | 180.0° |
| H71 | C7 | C8 | H82 | 93.4° | 60.0° |
| H72 | C7 | C8 | C9 | 93.6° | 60.0° |
| H72 | C7 | C8 | H81 | 27.4° | 60.0° |
| H72 | C7 | C8 | H82 | 146.4° | 180.0° |
| C9 | C8 | H81 | H82 | 120.7° | 120.0° |
| C8 | C9 | C10 | H91 | 116.1° | 120.0° |
| C8 | C9 | C10 | H92 | 120.0° | 120.0° |
| C8 | C9 | H91 | H92 | 117.6° | 120.0° |
| C8 | C9 | C10 | C11 | 7.8° | 180.0° |
| C8 | C9 | C10 | H101 | 122.6° | 60.0° |
| C8 | C9 | C10 | H102 | 112.2° | 60.0° |
| H81 | C8 | C9 | C10 | 42.8° | 60.0° |
| H81 | C8 | C9 | H91 | 158.9° | 180.0° |
| H81 | C8 | C9 | H92 | 77.2° | 60.0° |
| H82 | C8 | C9 | C10 | 76.2° | 60.0° |
| H82 | C8 | C9 | H91 | 39.9° | 60.0° |
| H82 | C8 | C9 | H92 | 163.7° | 180.0° |
| C10 | C9 | H91 | H92 | 117.7° | 120.0° |
| C9 | C10 | C11 | H101 | 114.8° | 120.0° |
| C9 | C10 | C11 | H102 | 120.0° | 120.0° |
| C9 | C10 | H101 | H102 | 116.9° | 120.0° |
| C9 | C10 | C11 | C12 | 178.1° | 125.0° |
| C9 | C10 | C11 | H11 | 1.8° | 55.0° |
| H91 | C9 | C10 | C11 | 108.3° | 60.0° |
| H91 | C9 | C10 | H101 | 6.5° | 180.0° |
| H91 | C9 | C10 | H102 | 131.7° | 60.0° |
| H92 | C9 | C10 | C11 | 127.8° | 60.0° |
| H92 | C9 | C10 | H101 | 117.4° | 60.0° |
| H92 | C9 | C10 | H102 | 7.8° | 180.0° |
| C11 | C10 | H101 | H102 | 116.9° | 120.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 179.5° | 180.0° |
| C10 | C11 | C12 | H12 | 0.5° | 0.0° |
| H101 | C10 | C11 | C12 | 67.1° | 115.0° |
| H101 | C10 | C11 | H11 | 112.9° | 65.0° |
| H102 | C10 | C11 | C12 | 58.2° | 5.0° |
| H102 | C10 | C11 | H11 | 121.8° | 175.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.6° | 180.0° |
| C11 | C12 | C13 | H13 | 179.5° | 0.0° |
| H11 | C11 | C12 | C13 | 0.5° | 0.0° |
| H11 | C11 | C12 | H12 | 179.5° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 180.0° | 180.0° |
| C12 | C13 | C14 | H14 | 0.0° | 0.0° |
| H12 | C12 | C13 | C14 | 179.4° | 0.0° |
| H12 | C12 | C13 | H13 | 0.6° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 179.4° | 174.7° |
| C13 | C14 | C15 | H15 | 0.5° | 5.3° |
| H13 | C13 | C14 | C15 | 0.0° | 0.0° |
| H13 | C13 | C14 | H14 | 180.0° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.2° | 6.3° |
| C14 | C15 | C16 | H16 | 179.8° | 173.7° |
| H14 | C14 | C15 | C16 | 0.5° | 5.3° |
| H14 | C14 | C15 | H15 | 179.5° | 174.7° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 179.9° | 126.1° |
| C15 | C16 | C17 | H171 | 60.2° | 6.1° |
| C15 | C16 | C17 | H172 | 60.0° | 113.9° |
| H15 | C15 | C16 | C17 | 179.9° | 173.7° |
| H15 | C15 | C16 | H16 | 0.1° | 6.2° |
| C16 | C17 | C18 | H171 | 119.8° | 120.0° |
| C16 | C17 | C18 | H172 | 120.0° | 120.0° |
| C16 | C17 | H171 | H172 | 119.8° | 119.9° |
| C16 | C17 | C18 | H181 | 132.4° | 180.0° |
| C16 | C17 | C18 | H182 | 107.6° | 60.0° |
| C16 | C17 | C18 | H183 | 12.4° | 60.0° |
| H16 | C16 | C17 | C18 | 0.0° | 53.9° |
| H16 | C16 | C17 | H171 | 119.8° | 173.9° |
| H16 | C16 | C17 | H172 | 120.0° | 66.1° |
| C18 | C17 | H171 | H172 | 119.9° | 120.0° |
| C17 | C18 | H181 | H182 | 120.0° | 120.0° |
| C17 | C18 | H181 | H183 | 120.0° | 120.0° |
| C17 | C18 | H182 | H183 | 120.0° | 119.9° |
| H171 | C17 | C18 | H181 | 12.6° | 60.0° |
| H171 | C17 | C18 | H182 | 132.6° | 60.0° |
| H171 | C17 | C18 | H183 | 107.4° | 180.0° |
| H172 | C17 | C18 | H181 | 107.6° | 60.0° |
| H172 | C17 | C18 | H182 | 12.4° | 180.0° |
| H172 | C17 | C18 | H183 | 132.4° | 60.0° |
| H181 | C18 | H182 | H183 | 120.0° | 120.0° |
