ODD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C1 | doub | 1.21Å | 1.25Å | |
| C1 | O1 | sing | 1.34Å | 1.24Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| O1 | HO1 | 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 | 1.53Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| 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 | 1.53Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | doub | 1.33Å | 1.34Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | sing | 1.47Å | 1.48Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | doub | 1.33Å | 1.35Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| 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) |
| O2 | C1 | O1 | 120.1° | 120.0° |
| O2 | C1 | C2 | 120.3° | 120.0° |
| O1 | C1 | C2 | 119.7° | 120.0° |
| C1 | O1 | HO1 | 109.5° | 120.0° |
| C1 | C2 | C3 | 111.8° | 109.5° |
| C1 | C2 | H21 | 108.2° | 109.4° |
| C1 | C2 | H22 | 108.7° | 109.5° |
| C3 | C2 | H21 | 108.2° | 109.5° |
| C3 | C2 | H22 | 108.7° | 109.5° |
| C2 | C3 | C4 | 113.6° | 109.5° |
| C2 | C3 | H31 | 107.1° | 109.4° |
| C2 | C3 | H32 | 108.1° | 109.5° |
| H21 | C2 | H22 | 111.3° | 109.5° |
| C4 | C3 | H31 | 107.2° | 109.5° |
| C4 | C3 | H32 | 108.1° | 109.5° |
| C3 | C4 | C5 | 113.7° | 109.5° |
| C3 | C4 | H41 | 107.1° | 109.4° |
| C3 | C4 | H42 | 108.1° | 109.5° |
| H31 | C3 | H32 | 112.8° | 109.5° |
| C5 | C4 | H41 | 107.2° | 109.5° |
| C5 | C4 | H42 | 108.1° | 109.5° |
| C4 | C5 | C6 | 111.0° | 109.5° |
| C4 | C5 | H51 | 108.6° | 109.4° |
| C4 | C5 | H52 | 109.0° | 109.5° |
| H41 | C4 | H42 | 112.8° | 109.5° |
| C6 | C5 | H51 | 108.6° | 109.5° |
| C6 | C5 | H52 | 109.0° | 109.5° |
| C5 | C6 | C7 | 119.1° | 109.4° |
| C5 | C6 | H61 | 104.1° | 109.5° |
| C5 | C6 | H62 | 106.4° | 109.5° |
| H51 | C5 | H52 | 110.7° | 109.5° |
| C7 | C6 | H61 | 104.1° | 109.5° |
| C7 | C6 | H62 | 106.4° | 109.5° |
| C6 | C7 | C8 | 107.2° | 109.5° |
| C6 | C7 | H71 | 110.8° | 109.4° |
| C6 | C7 | H72 | 110.3° | 109.5° |
| H61 | C6 | H62 | 117.4° | 109.5° |
| C8 | C7 | H71 | 110.7° | 109.5° |
| C8 | C7 | H72 | 110.2° | 109.5° |
| C7 | C8 | C9 | 114.2° | 109.5° |
| C7 | C8 | H81 | 106.8° | 109.5° |
| C7 | C8 | H82 | 107.9° | 109.5° |
| H71 | C7 | H72 | 107.7° | 109.5° |
| C9 | C8 | H81 | 106.9° | 109.5° |
| C9 | C8 | H82 | 107.9° | 109.5° |
| C8 | C9 | C10 | 116.9° | 109.5° |
| C8 | C9 | H91 | 105.4° | 109.4° |
| C8 | C9 | H92 | 107.1° | 109.5° |
| H81 | C8 | H82 | 113.2° | 109.4° |
| C10 | C9 | H91 | 105.4° | 109.5° |
| C10 | C9 | H92 | 107.1° | 109.5° |
| C9 | C10 | C11 | 127.4° | 120.0° |
| C9 | C10 | H10 | 116.3° | 120.0° |
| H91 | C9 | H92 | 115.5° | 109.5° |
| C11 | C10 | H10 | 116.3° | 120.0° |
| C10 | C11 | C12 | 118.2° | 120.0° |
| C10 | C11 | H11 | 120.9° | 120.0° |
| C12 | C11 | H11 | 120.9° | 120.0° |
| C11 | C12 | C13 | 125.8° | 120.0° |
| C11 | C12 | H12 | 117.1° | 120.0° |
| C13 | C12 | H12 | 117.1° | 120.0° |
| C12 | C13 | C14 | 123.3° | 120.0° |
| C12 | C13 | H13 | 118.3° | 120.0° |
| C14 | C13 | H13 | 118.3° | 120.0° |
| C13 | C14 | C15 | 110.3° | 109.4° |
| C13 | C14 | H141 | 109.0° | 109.5° |
| C13 | C14 | H142 | 109.2° | 109.5° |
| C15 | C14 | H141 | 109.0° | 109.5° |
| C15 | C14 | H142 | 109.2° | 109.5° |
| C14 | C15 | C16 | 115.8° | 109.4° |
| C14 | C15 | H151 | 106.0° | 109.5° |
| C14 | C15 | H152 | 107.4° | 109.5° |
| H141 | C14 | H142 | 110.1° | 109.5° |
| C16 | C15 | H151 | 105.9° | 109.4° |
| C16 | C15 | H152 | 107.4° | 109.5° |
| C15 | C16 | C17 | 115.2° | 109.5° |
| C15 | C16 | H161 | 106.3° | 109.4° |
| C15 | C16 | H162 | 107.6° | 109.5° |
| H151 | C15 | H152 | 114.6° | 109.5° |
| C17 | C16 | H161 | 106.3° | 109.5° |
| C17 | C16 | H162 | 107.6° | 109.5° |
| C16 | C17 | C18 | 114.5° | 109.5° |
| C16 | C17 | H171 | 106.7° | 109.4° |
| C16 | C17 | H172 | 107.8° | 109.5° |
| H161 | C16 | H162 | 114.0° | 109.5° |
| C18 | C17 | H171 | 106.7° | 109.5° |
| C18 | C17 | H172 | 107.8° | 109.5° |
| C17 | C18 | H181 | 109.5° | 109.5° |
| C17 | C18 | H182 | 109.5° | 109.5° |
| C17 | C18 | H183 | 109.5° | 109.5° |
| H171 | C17 | H172 | 113.5° | 109.4° |
| H181 | C18 | H182 | 109.5° | 109.4° |
| H181 | C18 | H183 | 109.4° | 109.5° |
| H182 | C18 | H183 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | O1 | C2 | 179.9° | 180.0° |
| O2 | C1 | O1 | HO1 | 0.0° | 0.1° |
| O2 | C1 | C2 | C3 | 168.8° | 0.0° |
| O2 | C1 | C2 | H21 | 49.8° | 120.0° |
| O2 | C1 | C2 | H22 | 71.2° | 120.0° |
| O1 | C1 | C2 | C3 | 11.0° | 180.0° |
| O1 | C1 | C2 | H21 | 130.0° | 60.0° |
| O1 | C1 | C2 | H22 | 108.9° | 60.0° |
| C2 | C1 | O1 | HO1 | 179.9° | 180.0° |
| C1 | C2 | C3 | H21 | 119.0° | 120.0° |
| C1 | C2 | C3 | H22 | 120.0° | 120.0° |
| C1 | C2 | H21 | H22 | 119.4° | 120.0° |
| C1 | C2 | C3 | C4 | 178.4° | 180.0° |
| C1 | C2 | C3 | H31 | 60.2° | 60.0° |
| C1 | C2 | C3 | H32 | 61.6° | 60.0° |
| C3 | C2 | H21 | H22 | 119.4° | 120.0° |
| C2 | C3 | C4 | H31 | 118.2° | 119.9° |
| C2 | C3 | C4 | H32 | 120.0° | 120.0° |
| C2 | C3 | H31 | H32 | 118.8° | 120.0° |
| C2 | C3 | C4 | C5 | 151.5° | NaN° |
| C2 | C3 | C4 | H41 | 90.3° | 60.0° |
| C2 | C3 | C4 | H42 | 31.5° | 60.0° |
| H21 | C2 | C3 | C4 | 62.6° | 60.0° |
| H21 | C2 | C3 | H31 | 179.2° | 180.0° |
| H21 | C2 | C3 | H32 | 57.4° | 60.0° |
| H22 | C2 | C3 | C4 | 58.4° | 60.0° |
| H22 | C2 | C3 | H31 | 59.7° | 60.0° |
| H22 | C2 | C3 | H32 | 178.4° | 180.0° |
| C4 | C3 | H31 | H32 | 118.9° | 120.0° |
| C3 | C4 | C5 | H41 | 118.2° | 120.0° |
| C3 | C4 | C5 | H42 | 120.0° | 120.0° |
| C3 | C4 | H41 | H42 | 118.8° | 120.0° |
| C3 | C4 | C5 | C6 | 85.0° | 180.0° |
| C3 | C4 | C5 | H51 | 155.7° | 60.0° |
| C3 | C4 | C5 | H52 | 35.0° | 60.0° |
| H31 | C3 | C4 | C5 | 33.4° | 60.1° |
| H31 | C3 | C4 | H41 | 151.6° | 180.0° |
| H31 | C3 | C4 | H42 | 86.6° | 60.0° |
| H32 | C3 | C4 | C5 | 88.5° | 60.0° |
| H32 | C3 | C4 | H41 | 29.7° | 60.0° |
| H32 | C3 | C4 | H42 | 151.5° | 180.0° |
| C5 | C4 | H41 | H42 | 118.8° | 120.0° |
| C4 | C5 | C6 | H51 | 119.4° | 120.0° |
| C4 | C5 | C6 | H52 | 120.0° | 120.0° |
| C4 | C5 | H51 | H52 | 119.6° | 119.9° |
| C4 | C5 | C6 | C7 | 175.4° | 180.0° |
| C4 | C5 | C6 | H61 | 60.0° | 60.0° |
| C4 | C5 | C6 | H62 | 64.7° | 60.0° |
| H41 | C4 | C5 | C6 | 33.2° | 60.0° |
| H41 | C4 | C5 | H51 | 86.1° | 179.9° |
| H41 | C4 | C5 | H52 | 153.2° | 60.0° |
| H42 | C4 | C5 | C6 | 155.0° | 60.0° |
| H42 | C4 | C5 | H51 | 35.7° | 60.1° |
| H42 | C4 | C5 | H52 | 85.0° | 180.0° |
| C6 | C5 | H51 | H52 | 119.6° | 120.0° |
| C5 | C6 | C7 | H61 | 115.4° | 120.0° |
| C5 | C6 | C7 | H62 | 120.0° | 120.0° |
| C5 | C6 | H61 | H62 | 117.3° | 120.0° |
| C5 | C6 | C7 | C8 | 153.4° | 180.0° |
| C5 | C6 | C7 | H71 | 85.7° | 60.0° |
| C5 | C6 | C7 | H72 | 33.4° | 60.0° |
| H51 | C5 | C6 | C7 | 65.3° | 60.0° |
| H51 | C5 | C6 | H61 | 179.3° | 180.0° |
| H51 | C5 | C6 | H62 | 54.7° | 60.0° |
| H52 | C5 | C6 | C7 | 55.4° | 60.0° |
| H52 | C5 | C6 | H61 | 60.0° | 60.0° |
| H52 | C5 | C6 | H62 | 175.4° | 180.0° |
| C7 | C6 | H61 | H62 | 117.3° | 120.0° |
| C6 | C7 | C8 | H71 | 120.9° | 119.9° |
| C6 | C7 | C8 | H72 | 120.0° | 120.1° |
| C6 | C7 | H71 | H72 | 120.6° | 120.0° |
| C6 | C7 | C8 | C9 | 162.7° | 180.0° |
| C6 | C7 | C8 | H81 | 79.4° | 60.0° |
| C6 | C7 | C8 | H82 | 42.7° | 59.9° |
| H61 | C6 | C7 | C8 | 38.1° | 60.1° |
| H61 | C6 | C7 | H71 | 159.0° | 180.0° |
| H61 | C6 | C7 | H72 | 81.9° | 60.0° |
| H62 | C6 | C7 | C8 | 86.6° | 60.0° |
| H62 | C6 | C7 | H71 | 34.3° | 60.0° |
| H62 | C6 | C7 | H72 | 153.4° | 180.0° |
| C8 | C7 | H71 | H72 | 120.6° | 120.0° |
| C7 | C8 | C9 | H81 | 117.9° | 120.0° |
| C7 | C8 | C9 | H82 | 120.0° | 120.1° |
| C7 | C8 | H81 | H82 | 118.7° | 120.0° |
| C7 | C8 | C9 | C10 | 172.5° | 180.0° |
| C7 | C8 | C9 | H91 | 70.9° | 60.0° |
| C7 | C8 | C9 | H92 | 52.5° | 60.0° |
| H71 | C7 | C8 | C9 | 41.8° | 60.1° |
| H71 | C7 | C8 | H81 | 159.7° | 179.9° |
| H71 | C7 | C8 | H82 | 78.2° | 60.0° |
| H72 | C7 | C8 | C9 | 77.3° | 60.0° |
| H72 | C7 | C8 | H81 | 40.6° | 60.1° |
| H72 | C7 | C8 | H82 | 162.7° | 180.0° |
| C9 | C8 | H81 | H82 | 118.7° | 120.0° |
| C8 | C9 | C10 | H91 | 116.6° | 120.0° |
| C8 | C9 | C10 | H92 | 120.0° | 120.0° |
| C8 | C9 | H91 | H92 | 117.9° | 120.0° |
| C8 | C9 | C10 | C11 | 5.1° | 125.0° |
| C8 | C9 | C10 | H10 | 174.9° | 55.0° |
| H81 | C8 | C9 | C10 | 54.6° | 60.0° |
| H81 | C8 | C9 | H91 | 171.2° | 180.0° |
| H81 | C8 | C9 | H92 | 65.4° | 60.0° |
| H82 | C8 | C9 | C10 | 67.5° | 60.0° |
| H82 | C8 | C9 | H91 | 49.1° | 60.0° |
| H82 | C8 | C9 | H92 | 172.5° | 180.0° |
| C10 | C9 | H91 | H92 | 117.9° | 120.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 179.7° | 180.0° |
| C9 | C10 | C11 | H11 | 0.3° | 0.0° |
| H91 | C9 | C10 | C11 | 111.4° | 115.1° |
| H91 | C9 | C10 | H10 | 68.6° | 65.0° |
| H92 | C9 | C10 | C11 | 125.1° | 5.0° |
| H92 | C9 | C10 | H10 | 54.9° | 175.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 179.4° | 174.7° |
| C10 | C11 | C12 | H12 | 0.6° | 5.3° |
| H10 | C10 | C11 | C12 | 0.3° | 0.0° |
| H10 | C10 | C11 | H11 | 179.7° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.9° | 6.2° |
| C11 | C12 | C13 | H13 | 179.1° | 173.7° |
| H11 | C11 | C12 | C13 | 0.6° | 5.3° |
| H11 | C11 | C12 | H12 | 179.4° | 174.7° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 175.5° | 126.1° |
| C12 | C13 | C14 | H141 | 64.8° | 6.2° |
| C12 | C13 | C14 | H142 | 55.5° | 113.9° |
| H12 | C12 | C13 | C14 | 179.1° | 173.8° |
| H12 | C12 | C13 | H13 | 0.9° | 6.3° |
| C13 | C14 | C15 | H141 | 119.7° | 120.0° |
| C13 | C14 | C15 | H142 | 120.0° | 120.0° |
| C13 | C14 | H141 | H142 | 119.8° | 120.0° |
| C13 | C14 | C15 | C16 | 177.0° | 180.0° |
| C13 | C14 | C15 | H151 | 59.9° | 60.0° |
| C13 | C14 | C15 | H152 | 62.9° | 60.0° |
| H13 | C13 | C14 | C15 | 4.5° | 53.9° |
| H13 | C13 | C14 | H141 | 115.2° | 173.9° |
| H13 | C13 | C14 | H142 | 124.5° | 66.1° |
| C15 | C14 | H141 | H142 | 119.8° | 120.0° |
| C14 | C15 | C16 | H151 | 117.1° | 120.0° |
| C14 | C15 | C16 | H152 | 120.0° | 120.0° |
| C14 | C15 | H151 | H152 | 118.2° | 120.0° |
| C14 | C15 | C16 | C17 | 49.8° | 180.0° |
| C14 | C15 | C16 | H161 | 67.6° | 60.0° |
| C14 | C15 | C16 | H162 | 169.9° | 60.0° |
| H141 | C14 | C15 | C16 | 63.3° | 60.1° |
| H141 | C14 | C15 | H151 | 179.6° | 180.0° |
| H141 | C14 | C15 | H152 | 56.7° | 60.0° |
| H142 | C14 | C15 | C16 | 57.0° | 60.0° |
| H142 | C14 | C15 | H151 | 60.1° | 60.0° |
| H142 | C14 | C15 | H152 | 177.0° | 180.0° |
| C16 | C15 | H151 | H152 | 118.2° | 120.0° |
| C15 | C16 | C17 | H161 | 117.4° | 119.9° |
| C15 | C16 | C17 | H162 | 120.0° | 120.0° |
| C15 | C16 | H161 | H162 | 118.4° | 120.0° |
| C15 | C16 | C17 | C18 | 104.1° | 180.0° |
| C15 | C16 | C17 | H171 | 13.7° | 60.0° |
| C15 | C16 | C17 | H172 | 135.9° | 59.9° |
| H151 | C15 | C16 | C17 | 167.0° | 60.0° |
| H151 | C15 | C16 | H161 | 49.5° | 180.0° |
| H151 | C15 | C16 | H162 | 73.0° | 60.0° |
| H152 | C15 | C16 | C17 | 70.2° | 60.0° |
| H152 | C15 | C16 | H161 | 172.4° | 60.0° |
| H152 | C15 | C16 | H162 | 49.9° | 180.0° |
| C17 | C16 | H161 | H162 | 118.4° | 120.0° |
| C16 | C17 | C18 | H171 | 117.8° | 120.0° |
| C16 | C17 | C18 | H172 | 120.0° | 120.1° |
| C16 | C17 | H171 | H172 | 118.6° | 120.0° |
| C16 | C17 | C18 | H181 | 0.1° | 180.0° |
| C16 | C17 | C18 | H182 | 120.2° | 60.0° |
| C16 | C17 | C18 | H183 | 119.8° | 60.0° |
| H161 | C16 | C17 | C18 | 138.5° | 60.0° |
| H161 | C16 | C17 | H171 | 103.7° | 180.0° |
| H161 | C16 | C17 | H172 | 18.5° | 60.0° |
| H162 | C16 | C17 | C18 | 15.9° | 60.0° |
| H162 | C16 | C17 | H171 | 133.7° | 60.0° |
| H162 | C16 | C17 | H172 | 104.1° | 179.9° |
| C18 | C17 | H171 | H172 | 118.6° | 120.0° |
| C17 | C18 | H181 | H182 | 120.0° | 120.0° |
| C17 | C18 | H181 | H183 | 120.0° | 120.0° |
| C17 | C18 | H182 | H183 | 120.0° | 120.0° |
| H171 | C17 | C18 | H181 | 117.7° | 60.0° |
| H171 | C17 | C18 | H182 | 2.4° | 60.0° |
| H171 | C17 | C18 | H183 | 122.4° | 180.0° |
| H172 | C17 | C18 | H181 | 120.1° | 60.0° |
| H172 | C17 | C18 | H182 | 119.8° | 179.9° |
| H172 | C17 | C18 | H183 | 0.2° | 60.1° |
| H181 | C18 | H182 | H183 | 119.9° | 119.9° |
