4R8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C21 | sing | 1.53Å | 1.51Å | |
| C21 | C20 | sing | 1.51Å | 1.51Å | |
| C20 | C19 | doub | 1.31Å | 1.33Å | |
| C19 | C18 | sing | 1.51Å | 1.51Å | |
| C18 | C17 | sing | 1.51Å | 1.51Å | |
| C17 | C16 | doub | 1.31Å | 1.33Å | |
| C16 | C15 | sing | 1.51Å | 1.51Å | |
| C15 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | C13 | doub | 1.31Å | 1.33Å | |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C11 | C10 | doub | 1.31Å | 1.33Å | |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C6 | doub | 1.31Å | 1.33Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | O3 | doub | 1.21Å | 1.22Å | |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C1 | O1 | doub | 1.21Å | 1.25Å | |
| C1 | O2 | sing | 1.34Å | 1.25Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H9C1 | sing | 1.09Å | 1.10Å | |
| C9 | H9C2 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | HOT | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H5C1 | sing | 1.09Å | 1.10Å | |
| C5 | H5C2 | sing | 1.09Å | 1.10Å | |
| C3 | H3C1 | sing | 1.09Å | 1.10Å | |
| C3 | H3C2 | sing | 1.09Å | 1.10Å | |
| C2 | H2C1 | sing | 1.09Å | 1.10Å | |
| C2 | H2C2 | sing | 1.09Å | 1.10Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C21 | C20 | 109.5° | 109.5° |
| C21 | C22 | H221 | 109.5° | 109.4° |
| C21 | C22 | H222 | 109.5° | 109.5° |
| C21 | C22 | H223 | 109.5° | 109.4° |
| C22 | C21 | H211 | 109.5° | 109.5° |
| C22 | C21 | H212 | 109.4° | 109.5° |
| C21 | C20 | C19 | 120.0° | 120.0° |
| C20 | C21 | H211 | 109.4° | 109.4° |
| C20 | C21 | H212 | 109.4° | 109.5° |
| C21 | C20 | H20 | 120.0° | 120.0° |
| C20 | C19 | C18 | 120.0° | 120.0° |
| C19 | C20 | H20 | 120.0° | 120.0° |
| C20 | C19 | H19 | 120.0° | 120.0° |
| C19 | C18 | C17 | 109.5° | 109.5° |
| C18 | C19 | H19 | 120.0° | 120.0° |
| C19 | C18 | H181 | 109.5° | 109.5° |
| C19 | C18 | H182 | 109.5° | 109.4° |
| C18 | C17 | C16 | 120.0° | 120.0° |
| C17 | C18 | H181 | 109.5° | 109.5° |
| C17 | C18 | H182 | 109.5° | 109.5° |
| C18 | C17 | H17 | 120.0° | 120.0° |
| C17 | C16 | C15 | 120.0° | 120.0° |
| C16 | C17 | H17 | 120.0° | 120.0° |
| C17 | C16 | H16 | 120.0° | 120.0° |
| C16 | C15 | C14 | 109.5° | 109.4° |
| C15 | C16 | H16 | 120.0° | 120.0° |
| C16 | C15 | H151 | 109.5° | 109.5° |
| C16 | C15 | H152 | 109.5° | 109.5° |
| C15 | C14 | C13 | 120.0° | 120.0° |
| C14 | C15 | H151 | 109.5° | 109.5° |
| C14 | C15 | H152 | 109.4° | 109.5° |
| C15 | C14 | H14 | 120.0° | 120.0° |
| C14 | C13 | C12 | 120.0° | 120.0° |
| C13 | C14 | H14 | 120.0° | 120.0° |
| C14 | C13 | H13 | 120.0° | 120.0° |
| C13 | C12 | C11 | 109.5° | 109.4° |
| C12 | C13 | H13 | 120.0° | 120.0° |
| C13 | C12 | H121 | 109.5° | 109.5° |
| C13 | C12 | H122 | 109.4° | 109.4° |
| C12 | C11 | C10 | 120.0° | 120.0° |
| C11 | C12 | H121 | 109.5° | 109.5° |
| C11 | C12 | H122 | 109.5° | 109.5° |
| C12 | C11 | H11 | 120.0° | 120.0° |
| C11 | C10 | C9 | 120.0° | 120.0° |
| C10 | C11 | H11 | 120.0° | 120.0° |
| C11 | C10 | H10 | 120.0° | 120.0° |
| C10 | C9 | C8 | 109.5° | 109.4° |
| C9 | C10 | H10 | 120.0° | 120.0° |
| C10 | C9 | H9C1 | 109.5° | 109.4° |
| C10 | C9 | H9C2 | 109.5° | 109.5° |
| C9 | C8 | C7 | 109.5° | 109.5° |
| C8 | C9 | H9C1 | 109.5° | 109.5° |
| C8 | C9 | H9C2 | 109.5° | 109.5° |
| C9 | C8 | H8 | 109.5° | 109.5° |
| C9 | C8 | HOT | 109.5° | 109.5° |
| C8 | C7 | C6 | 120.0° | 120.0° |
| C7 | C8 | H8 | 109.5° | 109.5° |
| C7 | C8 | HOT | 109.5° | 109.5° |
| C8 | C7 | H7 | 120.0° | 120.0° |
| C7 | C6 | C5 | 120.0° | 120.0° |
| C6 | C7 | H7 | 120.0° | 120.0° |
| C7 | C6 | H6 | 120.0° | 120.0° |
| C6 | C5 | C4 | 109.5° | 109.5° |
| C5 | C6 | H6 | 120.0° | 120.0° |
| C6 | C5 | H5C1 | 109.5° | 109.4° |
| C6 | C5 | H5C2 | 109.4° | 109.5° |
| C5 | C4 | O3 | 120.1° | 120.0° |
| C5 | C4 | C3 | 119.7° | 119.9° |
| C4 | C5 | H5C1 | 109.5° | 109.5° |
| C4 | C5 | H5C2 | 109.5° | 109.5° |
| O3 | C4 | C3 | 120.2° | 120.0° |
| C4 | C3 | C2 | 109.5° | 109.5° |
| C4 | C3 | H3C1 | 109.4° | 109.4° |
| C4 | C3 | H3C2 | 109.5° | 109.5° |
| C3 | C2 | C1 | 109.4° | 109.5° |
| C2 | C3 | H3C1 | 109.5° | 109.5° |
| C2 | C3 | H3C2 | 109.5° | 109.5° |
| C3 | C2 | H2C1 | 109.5° | 109.5° |
| C3 | C2 | H2C2 | 109.5° | 109.5° |
| C2 | C1 | O1 | 118.5° | 120.0° |
| C2 | C1 | O2 | 118.5° | 120.0° |
| C1 | C2 | H2C1 | 109.4° | 109.5° |
| C1 | C2 | H2C2 | 109.5° | 109.4° |
| O1 | C1 | O2 | 123.0° | 120.0° |
| C1 | O2 | H2 | 109.5° | 117.0° |
| H221 | C22 | H222 | 109.5° | 109.5° |
| H221 | C22 | H223 | 109.4° | 109.5° |
| H222 | C22 | H223 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H9C1 | C9 | H9C2 | 109.4° | 109.6° |
| H8 | C8 | HOT | 109.4° | 109.4° |
| H5C1 | C5 | H5C2 | 109.5° | 109.5° |
| H3C1 | C3 | H3C2 | 109.5° | 109.5° |
| H2C1 | C2 | H2C2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C21 | C20 | H211 | 120.0° | 119.9° |
| C22 | C21 | C20 | H212 | 120.0° | 120.0° |
| C22 | C21 | C20 | C19 | 117.8° | 127.6° |
| C21 | C22 | H221 | H222 | 120.0° | 120.0° |
| C21 | C22 | H221 | H223 | 120.0° | 119.9° |
| C21 | C22 | H222 | H223 | 120.0° | 120.0° |
| C22 | C21 | H211 | H212 | 120.0° | 120.0° |
| C22 | C21 | C20 | H20 | 62.2° | 52.4° |
| C21 | C20 | C19 | H20 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 0.1° | 7.3° |
| C20 | C21 | C22 | H221 | 80.8° | 60.0° |
| C20 | C21 | C22 | H222 | 39.2° | 60.0° |
| C20 | C21 | C22 | H223 | 159.2° | 179.9° |
| C20 | C21 | H211 | H212 | 120.0° | 120.0° |
| C21 | C20 | C19 | H19 | 180.0° | 172.8° |
| C20 | C19 | C18 | H19 | 180.0° | 179.9° |
| C20 | C19 | C18 | C17 | 83.8° | 126.4° |
| C19 | C20 | C21 | H211 | 2.2° | 7.7° |
| C19 | C20 | C21 | H212 | 122.3° | 112.3° |
| C20 | C19 | C18 | H181 | 36.2° | 113.6° |
| C20 | C19 | C18 | H182 | 156.2° | 6.4° |
| C19 | C18 | C17 | H181 | 120.0° | 120.0° |
| C19 | C18 | C17 | H182 | 120.0° | 120.0° |
| C19 | C18 | C17 | C16 | 125.9° | 127.6° |
| C18 | C19 | C20 | H20 | 179.9° | 172.7° |
| C19 | C18 | H181 | H182 | 120.0° | 120.0° |
| C19 | C18 | C17 | H17 | 54.1° | 52.3° |
| C18 | C17 | C16 | H17 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.1° | 7.3° |
| C17 | C18 | C19 | H19 | 96.2° | 53.6° |
| C17 | C18 | H181 | H182 | 120.0° | 120.0° |
| C18 | C17 | C16 | H16 | 179.9° | 172.7° |
| C17 | C16 | C15 | H16 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 129.8° | 126.4° |
| C16 | C17 | C18 | H181 | 5.9° | 7.6° |
| C16 | C17 | C18 | H182 | 114.1° | 112.4° |
| C17 | C16 | C15 | H151 | 110.2° | 113.6° |
| C17 | C16 | C15 | H152 | 9.8° | 6.4° |
| C16 | C15 | C14 | H151 | 120.0° | 120.0° |
| C16 | C15 | C14 | H152 | 120.0° | 120.0° |
| C16 | C15 | C14 | C13 | 82.5° | 126.8° |
| C15 | C16 | C17 | H17 | 180.0° | 172.7° |
| C16 | C15 | H151 | H152 | 120.0° | 120.0° |
| C16 | C15 | C14 | H14 | 97.5° | 53.2° |
| C15 | C14 | C13 | H14 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.1° | 7.8° |
| C14 | C15 | C16 | H16 | 50.2° | 53.6° |
| C14 | C15 | H151 | H152 | 120.0° | 120.0° |
| C15 | C14 | C13 | H13 | 179.9° | 172.2° |
| C14 | C13 | C12 | H13 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 152.4° | 126.8° |
| C13 | C14 | C15 | H151 | 157.5° | 6.8° |
| C13 | C14 | C15 | H152 | 37.6° | 113.2° |
| C14 | C13 | C12 | H121 | 87.6° | 113.2° |
| C14 | C13 | C12 | H122 | 32.4° | 6.8° |
| C13 | C12 | C11 | H121 | 120.0° | 120.0° |
| C13 | C12 | C11 | H122 | 120.0° | 120.0° |
| C13 | C12 | C11 | C10 | 123.7° | 126.4° |
| C12 | C13 | C14 | H14 | 179.9° | 172.2° |
| C13 | C12 | H121 | H122 | 120.0° | 120.0° |
| C13 | C12 | C11 | H11 | 56.2° | 53.6° |
| C12 | C11 | C10 | H11 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 0.0° | 7.2° |
| C11 | C12 | C13 | H13 | 27.6° | 53.2° |
| C11 | C12 | H121 | H122 | 120.0° | 120.1° |
| C12 | C11 | C10 | H10 | 180.0° | 172.7° |
| C11 | C10 | C9 | H10 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 179.0° | 127.7° |
| C10 | C11 | C12 | H121 | 116.3° | 6.4° |
| C10 | C11 | C12 | H122 | 3.8° | 113.6° |
| C11 | C10 | C9 | H9C1 | 59.0° | 112.4° |
| C11 | C10 | C9 | H9C2 | 61.0° | 7.7° |
| C10 | C9 | C8 | H9C1 | 120.0° | 119.9° |
| C10 | C9 | C8 | H9C2 | 120.0° | 120.0° |
| C10 | C9 | C8 | C7 | 59.2° | 180.0° |
| C9 | C10 | C11 | H11 | 180.0° | 172.7° |
| C10 | C9 | H9C1 | H9C2 | 120.0° | 120.0° |
| C10 | C9 | C8 | H8 | 60.8° | 60.0° |
| C10 | C9 | C8 | HOT | 179.2° | 60.0° |
| C9 | C8 | C7 | H8 | 120.0° | 120.0° |
| C9 | C8 | C7 | HOT | 120.0° | 120.0° |
| C9 | C8 | C7 | C6 | 154.2° | 125.0° |
| C8 | C9 | C10 | H10 | 1.0° | 52.4° |
| C8 | C9 | H9C1 | H9C2 | 120.0° | 120.0° |
| C9 | C8 | H8 | HOT | 120.0° | 120.0° |
| C9 | C8 | C7 | H7 | 25.8° | 54.9° |
| C8 | C7 | C6 | H7 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 180.0° | 179.9° |
| C7 | C8 | C9 | H9C1 | 179.2° | 60.0° |
| C7 | C8 | C9 | H9C2 | 60.9° | 60.1° |
| C7 | C8 | H8 | HOT | 120.0° | 120.0° |
| C8 | C7 | C6 | H6 | 0.0° | 0.0° |
| C7 | C6 | C5 | H6 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 141.0° | 125.0° |
| C6 | C7 | C8 | H8 | 34.1° | 4.9° |
| C6 | C7 | C8 | HOT | 85.8° | 115.0° |
| C7 | C6 | C5 | H5C1 | 21.0° | 115.0° |
| C7 | C6 | C5 | H5C2 | 99.0° | 5.0° |
| C6 | C5 | C4 | H5C1 | 120.0° | 119.9° |
| C6 | C5 | C4 | H5C2 | 120.0° | 120.0° |
| C6 | C5 | C4 | O3 | 94.0° | 0.1° |
| C6 | C5 | C4 | C3 | 86.0° | 180.0° |
| C5 | C6 | C7 | H7 | 0.0° | 0.0° |
| C6 | C5 | H5C1 | H5C2 | 120.0° | 120.0° |
| C5 | C4 | O3 | C3 | 179.9° | 179.9° |
| C5 | C4 | C3 | C2 | 82.9° | 180.0° |
| C4 | C5 | C6 | H6 | 39.0° | 54.9° |
| C4 | C5 | H5C1 | H5C2 | 120.0° | 120.1° |
| C5 | C4 | C3 | H3C1 | 157.1° | 60.1° |
| C5 | C4 | C3 | H3C2 | 37.0° | 59.9° |
| O3 | C4 | C3 | C2 | 97.1° | 0.1° |
| O3 | C4 | C5 | H5C1 | 146.0° | 120.0° |
| O3 | C4 | C5 | H5C2 | 26.0° | 119.9° |
| O3 | C4 | C3 | H3C1 | 22.9° | 120.0° |
| O3 | C4 | C3 | H3C2 | 142.9° | 120.0° |
| C4 | C3 | C2 | H3C1 | 120.0° | 119.9° |
| C4 | C3 | C2 | H3C2 | 120.0° | 120.0° |
| C4 | C3 | C2 | C1 | 135.0° | 180.0° |
| C3 | C4 | C5 | H5C1 | 34.0° | 60.1° |
| C3 | C4 | C5 | H5C2 | 154.0° | 60.0° |
| C4 | C3 | H3C1 | H3C2 | 120.0° | 120.0° |
| C4 | C3 | C2 | H2C1 | 105.0° | 60.0° |
| C4 | C3 | C2 | H2C2 | 15.0° | 60.0° |
| C3 | C2 | C1 | H2C1 | 120.0° | 120.0° |
| C3 | C2 | C1 | H2C2 | 120.0° | 120.0° |
| C3 | C2 | C1 | O1 | 2.1° | 0.0° |
| C3 | C2 | C1 | O2 | 177.8° | 180.0° |
| C2 | C3 | H3C1 | H3C2 | 120.0° | 120.1° |
| C3 | C2 | H2C1 | H2C2 | 120.0° | 120.0° |
| C2 | C1 | O1 | O2 | 180.0° | 180.0° |
| C1 | C2 | C3 | H3C1 | 15.1° | 60.0° |
| C1 | C2 | C3 | H3C2 | 105.0° | 60.0° |
| C1 | C2 | H2C1 | H2C2 | 120.0° | 120.0° |
| C2 | C1 | O2 | H2 | 180.0° | 180.0° |
| O1 | C1 | C2 | H2C1 | 117.9° | 120.0° |
| O1 | C1 | C2 | H2C2 | 122.1° | 120.0° |
| O1 | C1 | O2 | H2 | 0.0° | 0.0° |
| O2 | C1 | C2 | H2C1 | 62.2° | 60.0° |
| O2 | C1 | C2 | H2C2 | 57.9° | 60.0° |
| H221 | C22 | H222 | H223 | 120.0° | 120.0° |
| H221 | C22 | C21 | H211 | 39.2° | 59.9° |
| H221 | C22 | C21 | H212 | 159.3° | 180.0° |
| H222 | C22 | C21 | H211 | 159.2° | 179.9° |
| H222 | C22 | C21 | H212 | 80.7° | 60.0° |
| H223 | C22 | C21 | H211 | 80.8° | 60.0° |
| H223 | C22 | C21 | H212 | 39.3° | 60.0° |
| H211 | C21 | C20 | H20 | 177.8° | 172.4° |
| H212 | C21 | C20 | H20 | 57.7° | 67.6° |
| H20 | C20 | C19 | H19 | 0.1° | 7.3° |
| H19 | C19 | C18 | H181 | 143.8° | 66.4° |
| H19 | C19 | C18 | H182 | 23.8° | 173.6° |
| H181 | C18 | C17 | H17 | 174.1° | 172.4° |
| H182 | C18 | C17 | H17 | 65.8° | 67.6° |
| H17 | C17 | C16 | H16 | 0.0° | 7.3° |
| H16 | C16 | C15 | H151 | 69.8° | 66.4° |
| H16 | C16 | C15 | H152 | 170.2° | 173.6° |
| H151 | C15 | C14 | H14 | 22.5° | 173.2° |
| H152 | C15 | C14 | H14 | 142.5° | 66.8° |
| H14 | C14 | C13 | H13 | 0.1° | 7.9° |
| H13 | C13 | C12 | H121 | 92.4° | 66.8° |
| H13 | C13 | C12 | H122 | 147.6° | 173.3° |
| H121 | C12 | C11 | H11 | 63.7° | 173.6° |
| H122 | C12 | C11 | H11 | 176.2° | 66.3° |
| H11 | C11 | C10 | H10 | 0.0° | 7.3° |
| H10 | C10 | C9 | H9C1 | 121.0° | 67.6° |
| H10 | C10 | C9 | H9C2 | 119.0° | 172.3° |
| H9C1 | C9 | C8 | H8 | 59.2° | 179.9° |
| H9C1 | C9 | C8 | HOT | 60.9° | 60.0° |
| H9C2 | C9 | C8 | H8 | 179.1° | 60.0° |
| H9C2 | C9 | C8 | HOT | 59.1° | 179.9° |
| H8 | C8 | C7 | H7 | 145.9° | 175.0° |
| HOT | C8 | C7 | H7 | 94.2° | 65.1° |
| H7 | C7 | C6 | H6 | 180.0° | 179.9° |
| H6 | C6 | C5 | H5C1 | 159.0° | 65.1° |
| H6 | C6 | C5 | H5C2 | 81.0° | 174.9° |
| H3C1 | C3 | C2 | H2C1 | 135.0° | 180.0° |
| H3C1 | C3 | C2 | H2C2 | 105.0° | 59.9° |
| H3C2 | C3 | C2 | H2C1 | 15.0° | 60.0° |
| H3C2 | C3 | C2 | H2C2 | 135.0° | 180.0° |
