4HD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.34Å | 1.25Å | |
| O2 | C1 | doub | 1.21Å | 1.25Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C4 | O3 | sing | 1.43Å | 1.43Å | |
| C5 | C6 | doub | 1.33Å | 1.33Å | |
| C6 | C7 | sing | 1.47Å | 1.46Å | |
| C7 | C8 | doub | 1.33Å | 1.33Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | doub | 1.31Å | 1.33Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | doub | 1.31Å | 1.33Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| C16 | C17 | doub | 1.31Å | 1.33Å | |
| C17 | C18 | sing | 1.51Å | 1.51Å | |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C19 | C20 | doub | 1.31Å | 1.33Å | |
| C20 | C21 | sing | 1.51Å | 1.51Å | |
| C21 | C22 | sing | 1.53Å | 1.51Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | H2C1 | sing | 1.09Å | 1.10Å | |
| C2 | H2C2 | sing | 1.09Å | 1.10Å | |
| C3 | H3C1 | sing | 1.09Å | 1.10Å | |
| C3 | H3C2 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| O3 | H3 | sing | 0.97Å | 0.95Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9C1 | sing | 1.09Å | 1.10Å | |
| C9 | H9C2 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 123.0° | 120.0° |
| O1 | C1 | C2 | 118.5° | 120.0° |
| C1 | O1 | H1 | 109.5° | 117.0° |
| O2 | C1 | C2 | 118.5° | 119.9° |
| C1 | C2 | C3 | 109.5° | 109.5° |
| C1 | C2 | H2C1 | 109.5° | 109.5° |
| C1 | C2 | H2C2 | 109.5° | 109.5° |
| C2 | C3 | C4 | 111.0° | 109.5° |
| C3 | C2 | H2C1 | 109.5° | 109.5° |
| C3 | C2 | H2C2 | 109.5° | 109.4° |
| C2 | C3 | H3C1 | 109.0° | 109.4° |
| C2 | C3 | H3C2 | 108.6° | 109.5° |
| C3 | C4 | C5 | 109.5° | 109.5° |
| C3 | C4 | O3 | 109.4° | 109.4° |
| C4 | C3 | H3C1 | 108.9° | 109.4° |
| C4 | C3 | H3C2 | 108.6° | 109.5° |
| C3 | C4 | H4 | 109.5° | 109.5° |
| C5 | C4 | O3 | 109.5° | 109.5° |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C5 | C4 | H4 | 109.4° | 109.5° |
| C4 | C5 | H5 | 120.0° | 120.0° |
| O3 | C4 | H4 | 109.5° | 109.4° |
| C4 | O3 | H3 | 109.5° | 114.0° |
| C5 | C6 | C7 | 120.0° | 120.0° |
| C6 | C5 | H5 | 120.0° | 120.0° |
| C5 | C6 | H6 | 120.0° | 120.0° |
| C6 | C7 | C8 | 120.0° | 120.0° |
| C7 | C6 | H6 | 120.0° | 120.0° |
| C6 | C7 | H7 | 120.0° | 120.0° |
| C7 | C8 | C9 | 120.0° | 120.0° |
| C8 | C7 | H7 | 120.0° | 120.0° |
| C7 | C8 | H8 | 120.0° | 120.0° |
| C8 | C9 | C10 | 109.5° | 109.5° |
| C9 | C8 | H8 | 120.0° | 120.0° |
| C8 | C9 | H9C1 | 109.5° | 109.5° |
| C8 | C9 | H9C2 | 109.5° | 109.5° |
| C9 | C10 | C11 | 120.0° | 120.0° |
| C10 | C9 | H9C1 | 109.5° | 109.4° |
| C10 | C9 | H9C2 | 109.4° | 109.4° |
| C9 | C10 | H10 | 120.0° | 120.0° |
| C10 | C11 | C12 | 120.0° | 120.0° |
| C11 | C10 | H10 | 120.0° | 120.0° |
| C10 | C11 | H11 | 120.0° | 120.0° |
| C11 | C12 | C13 | 109.4° | 109.5° |
| C12 | C11 | H11 | 120.0° | 120.0° |
| C11 | C12 | H121 | 109.5° | 109.5° |
| C11 | C12 | H122 | 109.5° | 109.5° |
| C12 | C13 | C14 | 120.0° | 120.0° |
| C13 | C12 | H121 | 109.5° | 109.4° |
| C13 | C12 | H122 | 109.5° | 109.5° |
| C12 | C13 | H13 | 120.0° | 120.0° |
| C13 | C14 | C15 | 120.0° | 120.0° |
| C14 | C13 | H13 | 120.0° | 120.0° |
| C13 | C14 | H14 | 120.0° | 119.9° |
| C14 | C15 | C16 | 109.5° | 109.5° |
| C15 | C14 | H14 | 120.0° | 120.0° |
| C14 | C15 | H151 | 109.5° | 109.4° |
| C14 | C15 | H152 | 109.5° | 109.4° |
| C15 | C16 | C17 | 120.0° | 120.0° |
| C16 | C15 | H151 | 109.5° | 109.5° |
| C16 | C15 | H152 | 109.5° | 109.5° |
| C15 | C16 | H16 | 120.0° | 120.0° |
| C16 | C17 | C18 | 120.0° | 120.0° |
| C17 | C16 | H16 | 120.0° | 119.9° |
| C16 | C17 | H17 | 120.0° | 120.0° |
| C17 | C18 | C19 | 109.5° | 109.5° |
| C18 | C17 | H17 | 120.0° | 120.0° |
| C17 | C18 | H181 | 109.5° | 109.4° |
| C17 | C18 | H182 | 109.5° | 109.5° |
| C18 | C19 | C20 | 120.0° | 120.0° |
| C19 | C18 | H181 | 109.5° | 109.5° |
| C19 | C18 | H182 | 109.5° | 109.5° |
| C18 | C19 | H19 | 120.0° | 120.0° |
| C19 | C20 | C21 | 120.0° | 120.0° |
| C20 | C19 | H19 | 120.0° | 120.0° |
| C19 | C20 | H20 | 120.0° | 120.0° |
| C20 | C21 | C22 | 109.5° | 109.5° |
| C21 | C20 | H20 | 120.0° | 120.0° |
| C20 | C21 | H211 | 109.5° | 109.5° |
| C20 | C21 | H212 | 109.4° | 109.4° |
| C22 | C21 | H211 | 109.4° | 109.5° |
| C22 | C21 | H212 | 109.5° | 109.4° |
| C21 | C22 | H221 | 109.5° | 109.4° |
| C21 | C22 | H222 | 109.5° | 109.5° |
| C21 | C22 | H223 | 109.5° | 109.5° |
| H2C1 | C2 | H2C2 | 109.5° | 109.5° |
| H3C1 | C3 | H3C2 | 110.7° | 109.5° |
| H9C1 | C9 | H9C2 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.4° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.5° |
| H221 | C22 | H223 | 109.4° | 109.5° |
| H222 | C22 | H223 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | C2 | 180.0° | 179.9° |
| O1 | C1 | C2 | C3 | 109.0° | 180.0° |
| O1 | C1 | C2 | H2C1 | 131.1° | 60.0° |
| O1 | C1 | C2 | H2C2 | 11.1° | 60.0° |
| O2 | C1 | C2 | C3 | 71.0° | 0.0° |
| O2 | C1 | O1 | H1 | 0.0° | 0.1° |
| O2 | C1 | C2 | H2C1 | 49.0° | 120.1° |
| O2 | C1 | C2 | H2C2 | 169.0° | 120.0° |
| C1 | C2 | C3 | H2C1 | 120.0° | 120.0° |
| C1 | C2 | C3 | H2C2 | 120.0° | 120.0° |
| C1 | C2 | C3 | C4 | 115.5° | 180.0° |
| C2 | C1 | O1 | H1 | 180.0° | 179.9° |
| C1 | C2 | H2C1 | H2C2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H3C1 | 124.6° | 60.0° |
| C1 | C2 | C3 | H3C2 | 3.9° | 60.0° |
| C2 | C3 | C4 | H3C1 | 120.0° | 119.9° |
| C2 | C3 | C4 | H3C2 | 119.4° | 120.0° |
| C2 | C3 | C4 | C5 | 31.4° | 175.0° |
| C2 | C3 | C4 | O3 | 151.4° | 65.0° |
| C3 | C2 | H2C1 | H2C2 | 120.0° | 119.9° |
| C2 | C3 | H3C1 | H3C2 | 119.4° | 120.0° |
| C2 | C3 | C4 | H4 | 88.6° | 55.0° |
| C3 | C4 | C5 | O3 | 120.0° | 120.0° |
| C3 | C4 | C5 | H4 | 120.0° | 120.1° |
| C3 | C4 | O3 | H4 | 120.0° | 120.0° |
| C3 | C4 | C5 | C6 | 13.1° | 125.0° |
| C4 | C3 | C2 | H2C1 | 4.5° | 60.0° |
| C4 | C3 | C2 | H2C2 | 124.5° | 59.9° |
| C4 | C3 | H3C1 | H3C2 | 119.3° | 120.0° |
| C3 | C4 | C5 | H5 | 166.9° | 55.1° |
| C3 | C4 | O3 | H3 | 85.4° | 60.0° |
| C5 | C4 | O3 | H4 | 120.0° | 120.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 180.0° | 180.0° |
| C5 | C4 | C3 | H3C1 | 88.6° | 55.1° |
| C5 | C4 | C3 | H3C2 | 150.8° | 65.0° |
| C5 | C4 | O3 | H3 | 154.6° | 60.0° |
| C4 | C5 | C6 | H6 | 0.0° | 0.0° |
| O3 | C4 | C5 | C6 | 106.9° | 5.0° |
| O3 | C4 | C3 | H3C1 | 31.4° | 175.0° |
| O3 | C4 | C3 | H3C2 | 89.2° | 55.0° |
| O3 | C4 | C5 | H5 | 73.1° | 175.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 154.2° | 175.6° |
| C6 | C5 | C4 | H4 | 133.1° | 115.0° |
| C5 | C6 | C7 | H7 | 25.8° | 4.5° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.0° | 6.6° |
| C7 | C6 | C5 | H5 | 0.0° | 0.0° |
| C6 | C7 | C8 | H8 | 180.0° | 173.4° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 108.7° | 125.4° |
| C8 | C7 | C6 | H6 | 25.8° | 4.4° |
| C7 | C8 | C9 | H9C1 | 11.3° | 114.6° |
| C7 | C8 | C9 | H9C2 | 131.3° | 5.5° |
| C8 | C9 | C10 | H9C1 | 120.0° | 120.0° |
| C8 | C9 | C10 | H9C2 | 120.0° | 120.0° |
| C8 | C9 | C10 | C11 | 157.6° | 127.8° |
| C9 | C8 | C7 | H7 | 180.0° | 173.4° |
| C8 | C9 | H9C1 | H9C2 | 120.0° | 120.1° |
| C8 | C9 | C10 | H10 | 22.4° | 52.2° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.0° | 6.9° |
| C10 | C9 | C8 | H8 | 71.3° | 54.6° |
| C10 | C9 | H9C1 | H9C2 | 120.0° | 120.0° |
| C9 | C10 | C11 | H11 | 180.0° | 173.1° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 116.7° | 126.7° |
| C11 | C10 | C9 | H9C1 | 82.4° | 7.8° |
| C11 | C10 | C9 | H9C2 | 37.6° | 112.2° |
| C10 | C11 | C12 | H121 | 123.3° | 113.4° |
| C10 | C11 | C12 | H122 | 3.4° | 6.7° |
| C11 | C12 | C13 | H121 | 120.0° | 120.0° |
| C11 | C12 | C13 | H122 | 120.0° | 120.0° |
| C11 | C12 | C13 | C14 | 119.1° | 127.1° |
| C12 | C11 | C10 | H10 | 180.0° | 173.1° |
| C11 | C12 | H121 | H122 | 120.0° | 120.0° |
| C11 | C12 | C13 | H13 | 60.9° | 52.9° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 7.5° |
| C13 | C12 | C11 | H11 | 63.4° | 53.3° |
| C13 | C12 | H121 | H122 | 120.0° | 120.0° |
| C12 | C13 | C14 | H14 | 180.0° | 172.4° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 157.2° | 127.1° |
| C14 | C13 | C12 | H121 | 120.9° | 7.2° |
| C14 | C13 | C12 | H122 | 1.0° | 112.9° |
| C13 | C14 | C15 | H151 | 82.8° | 112.9° |
| C13 | C14 | C15 | H152 | 37.2° | 7.1° |
| C14 | C15 | C16 | H151 | 120.0° | 120.0° |
| C14 | C15 | C16 | H152 | 120.0° | 120.0° |
| C14 | C15 | C16 | C17 | 114.7° | 126.6° |
| C15 | C14 | C13 | H13 | 180.0° | 172.5° |
| C14 | C15 | H151 | H152 | 120.0° | 120.0° |
| C14 | C15 | C16 | H16 | 65.3° | 53.4° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.0° | 6.9° |
| C16 | C15 | C14 | H14 | 22.8° | 52.9° |
| C16 | C15 | H151 | H152 | 120.0° | 120.1° |
| C15 | C16 | C17 | H17 | 180.0° | 173.1° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 151.7° | 127.8° |
| C17 | C16 | C15 | H151 | 5.3° | 6.7° |
| C17 | C16 | C15 | H152 | 125.3° | 113.4° |
| C16 | C17 | C18 | H181 | 88.3° | 112.2° |
| C16 | C17 | C18 | H182 | 31.7° | 7.7° |
| C17 | C18 | C19 | H181 | 120.0° | 120.0° |
| C17 | C18 | C19 | H182 | 120.0° | 120.0° |
| C17 | C18 | C19 | C20 | 177.8° | 123.9° |
| C18 | C17 | C16 | H16 | 180.0° | 173.1° |
| C17 | C18 | H181 | H182 | 120.0° | 120.0° |
| C17 | C18 | C19 | H19 | 2.1° | 56.1° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 8.0° |
| C19 | C18 | C17 | H17 | 28.3° | 52.2° |
| C19 | C18 | H181 | H182 | 120.0° | 120.0° |
| C18 | C19 | C20 | H20 | 179.9° | 172.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 142.0° | 119.7° |
| C20 | C19 | C18 | H181 | 62.1° | 3.9° |
| C20 | C19 | C18 | H182 | 57.8° | 116.1° |
| C19 | C20 | C21 | H211 | 22.0° | 120.3° |
| C19 | C20 | C21 | H212 | 98.0° | 0.3° |
| C20 | C21 | C22 | H211 | 120.0° | 120.1° |
| C20 | C21 | C22 | H212 | 120.0° | 119.9° |
| C21 | C20 | C19 | H19 | 179.9° | 172.0° |
| C20 | C21 | H211 | H212 | 120.0° | 120.0° |
| C20 | C21 | C22 | H221 | 176.9° | 180.0° |
| C20 | C21 | C22 | H222 | 56.9° | 60.0° |
| C20 | C21 | C22 | H223 | 63.1° | 60.0° |
| C22 | C21 | C20 | H20 | 38.0° | 60.4° |
| C22 | C21 | H211 | H212 | 120.0° | 120.0° |
| C21 | C22 | H221 | H222 | 120.0° | 120.0° |
| C21 | C22 | H221 | H223 | 120.0° | 120.0° |
| C21 | C22 | H222 | H223 | 120.0° | 120.0° |
| H2C1 | C2 | C3 | H3C1 | 115.5° | 179.9° |
| H2C1 | C2 | C3 | H3C2 | 123.9° | 60.0° |
| H2C2 | C2 | C3 | H3C1 | 4.5° | 60.0° |
| H2C2 | C2 | C3 | H3C2 | 116.1° | 180.0° |
| H3C1 | C3 | C4 | H4 | 151.4° | 65.0° |
| H3C2 | C3 | C4 | H4 | 30.8° | 175.0° |
| H4 | C4 | C5 | H5 | 46.9° | 65.0° |
| H4 | C4 | O3 | H3 | 34.6° | 180.0° |
| H5 | C5 | C6 | H6 | 180.0° | 180.0° |
| H6 | C6 | C7 | H7 | 154.3° | 175.6° |
| H7 | C7 | C8 | H8 | 0.0° | 6.6° |
| H8 | C8 | C9 | H9C1 | 168.7° | 65.4° |
| H8 | C8 | C9 | H9C2 | 48.7° | 174.5° |
| H9C1 | C9 | C10 | H10 | 97.6° | 172.2° |
| H9C2 | C9 | C10 | H10 | 142.4° | 67.8° |
| H10 | C10 | C11 | H11 | 0.0° | 6.9° |
| H11 | C11 | C12 | H121 | 56.6° | 66.6° |
| H11 | C11 | C12 | H122 | 176.6° | 173.3° |
| H121 | C12 | C13 | H13 | 59.1° | 172.8° |
| H122 | C12 | C13 | H13 | 179.0° | 67.1° |
| H13 | C13 | C14 | H14 | 0.0° | 7.6° |
| H14 | C14 | C15 | H151 | 97.2° | 67.1° |
| H14 | C14 | C15 | H152 | 142.8° | 172.9° |
| H151 | C15 | C16 | H16 | 174.7° | 173.3° |
| H152 | C15 | C16 | H16 | 54.7° | 66.6° |
| H16 | C16 | C17 | H17 | 0.0° | 6.9° |
| H17 | C17 | C18 | H181 | 91.7° | 67.8° |
| H17 | C17 | C18 | H182 | 148.3° | 172.2° |
| H181 | C18 | C19 | H19 | 117.9° | 176.1° |
| H182 | C18 | C19 | H19 | 122.1° | 63.9° |
| H19 | C19 | C20 | H20 | 0.1° | 8.0° |
| H20 | C20 | C21 | H211 | 158.0° | 59.7° |
| H20 | C20 | C21 | H212 | 82.0° | 179.7° |
| H211 | C21 | C22 | H221 | 63.1° | 59.9° |
| H211 | C21 | C22 | H222 | 176.9° | 179.9° |
| H211 | C21 | C22 | H223 | 56.9° | 60.1° |
| H212 | C21 | C22 | H221 | 56.9° | 60.1° |
| H212 | C21 | C22 | H222 | 63.1° | 59.9° |
| H212 | C21 | C22 | H223 | 176.9° | 179.9° |
| H221 | C22 | H222 | H223 | 119.9° | 120.0° |
