ACD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | O1 | doub | 1.21Å | 1.26Å | |
| C1 | O2 | sing | 1.34Å | 1.25Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | sing | 1.51Å | 1.45Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | doub | 1.31Å | 1.39Å | |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.51Å | 1.45Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.51Å | 1.45Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C8 | C9 | doub | 1.31Å | 1.39Å | |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | sing | 1.51Å | 1.46Å | |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | sing | 1.51Å | 1.45Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C11 | C12 | doub | 1.31Å | 1.39Å | |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | sing | 1.51Å | 1.45Å | |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | sing | 1.51Å | 1.46Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| C14 | C15 | doub | 1.31Å | 1.39Å | |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | C16 | sing | 1.51Å | 1.45Å | |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C18 | H181 | sing | 1.09Å | 1.12Å | |
| C18 | H182 | sing | 1.09Å | 1.12Å | |
| C19 | C20 | sing | 1.53Å | 1.51Å | |
| C19 | H191 | sing | 1.09Å | 1.11Å | |
| C19 | H192 | sing | 1.09Å | 1.11Å | |
| C20 | H201 | sing | 1.09Å | 1.12Å | |
| C20 | H202 | sing | 1.09Å | 1.12Å | |
| C20 | H203 | sing | 1.09Å | 1.11Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1 | 119.8° | 120.0° |
| C2 | C1 | O2 | 117.8° | 120.0° |
| C1 | C2 | C3 | 113.2° | 109.5° |
| C1 | C2 | H21 | 110.8° | 109.4° |
| C1 | C2 | H22 | 110.8° | 109.5° |
| O1 | C1 | O2 | 122.3° | 120.0° |
| C1 | O2 | HO2 | 117.8° | 120.0° |
| C3 | C2 | H21 | 110.9° | 109.5° |
| C3 | C2 | H22 | 110.8° | 109.4° |
| C2 | C3 | C4 | 110.5° | 109.5° |
| C2 | C3 | H31 | 111.8° | 109.5° |
| C2 | C3 | H32 | 111.8° | 109.5° |
| H21 | C2 | H22 | 99.5° | 109.5° |
| C4 | C3 | H31 | 111.8° | 109.5° |
| C4 | C3 | H32 | 111.9° | 109.5° |
| C3 | C4 | C5 | 113.0° | 109.5° |
| C3 | C4 | H41 | 110.9° | 109.4° |
| C3 | C4 | H42 | 110.9° | 109.5° |
| H31 | C3 | H32 | 98.6° | 109.4° |
| C5 | C4 | H41 | 110.9° | 109.5° |
| C5 | C4 | H42 | 110.9° | 109.5° |
| C4 | C5 | C6 | 120.3° | 120.0° |
| C4 | C5 | H5 | 121.8° | 120.0° |
| H41 | C4 | H42 | 99.4° | 109.4° |
| C6 | C5 | H5 | 117.9° | 120.0° |
| C5 | C6 | C7 | 120.9° | 120.0° |
| C5 | C6 | H6 | 117.3° | 120.0° |
| C7 | C6 | H6 | 121.8° | 120.0° |
| C6 | C7 | C8 | 112.9° | 109.5° |
| C6 | C7 | H71 | 110.9° | 109.5° |
| C6 | C7 | H72 | 111.0° | 109.5° |
| C8 | C7 | H71 | 111.0° | 109.4° |
| C8 | C7 | H72 | 111.0° | 109.5° |
| C7 | C8 | C9 | 120.8° | 120.0° |
| C7 | C8 | H8 | 121.7° | 120.0° |
| H71 | C7 | H72 | 99.3° | 109.4° |
| C9 | C8 | H8 | 117.5° | 119.9° |
| C8 | C9 | C10 | 121.2° | 119.9° |
| C8 | C9 | H9 | 117.1° | 120.0° |
| C10 | C9 | H9 | 121.7° | 120.1° |
| C9 | C10 | C11 | 112.8° | 109.4° |
| C9 | C10 | H101 | 111.0° | 109.5° |
| C9 | C10 | H102 | 111.0° | 109.5° |
| C11 | C10 | H101 | 111.0° | 109.5° |
| C11 | C10 | H102 | 111.0° | 109.5° |
| C10 | C11 | C12 | 121.4° | 120.0° |
| C10 | C11 | H11 | 121.4° | 120.0° |
| H101 | C10 | H102 | 99.3° | 109.5° |
| C12 | C11 | H11 | 117.2° | 120.0° |
| C11 | C12 | C13 | 121.3° | 120.0° |
| C11 | C12 | H12 | 117.3° | 120.0° |
| C13 | C12 | H12 | 121.4° | 120.0° |
| C12 | C13 | C14 | 112.9° | 109.5° |
| C12 | C13 | H131 | 110.9° | 109.4° |
| C12 | C13 | H132 | 110.9° | 109.5° |
| C14 | C13 | H131 | 111.0° | 109.5° |
| C14 | C13 | H132 | 110.9° | 109.5° |
| C13 | C14 | C15 | 120.8° | 120.0° |
| C13 | C14 | H14 | 121.8° | 120.0° |
| H131 | C13 | H132 | 99.4° | 109.5° |
| C15 | C14 | H14 | 117.4° | 120.0° |
| C14 | C15 | C16 | 120.6° | 120.0° |
| C14 | C15 | H15 | 117.8° | 120.0° |
| C16 | C15 | H15 | 121.6° | 120.0° |
| C15 | C16 | C17 | 113.2° | 109.5° |
| C15 | C16 | H161 | 110.9° | 109.4° |
| C15 | C16 | H162 | 110.9° | 109.4° |
| C17 | C16 | H161 | 110.8° | 109.5° |
| C17 | C16 | H162 | 110.8° | 109.4° |
| C16 | C17 | C18 | 111.1° | 109.5° |
| C16 | C17 | H171 | 111.7° | 109.5° |
| C16 | C17 | H172 | 111.6° | 109.4° |
| H161 | C16 | H162 | 99.5° | 109.6° |
| C18 | C17 | H171 | 111.6° | 109.4° |
| C18 | C17 | H172 | 111.6° | 109.5° |
| C17 | C18 | C19 | 111.5° | 109.5° |
| C17 | C18 | H181 | 111.5° | 109.5° |
| C17 | C18 | H182 | 111.5° | 109.5° |
| H171 | C17 | H172 | 98.8° | 109.4° |
| C19 | C18 | H181 | 111.5° | 109.5° |
| C19 | C18 | H182 | 111.5° | 109.5° |
| C18 | C19 | C20 | 110.8° | 109.5° |
| C18 | C19 | H191 | 111.7° | 109.4° |
| C18 | C19 | H192 | 111.7° | 109.4° |
| H181 | C18 | H182 | 98.9° | 109.4° |
| C20 | C19 | H191 | 111.7° | 109.5° |
| C20 | C19 | H192 | 111.7° | 109.5° |
| C19 | C20 | H201 | 110.9° | 109.5° |
| C19 | C20 | H202 | 111.7° | 109.5° |
| C19 | C20 | H203 | 111.7° | 109.5° |
| H191 | C19 | H192 | 98.7° | 109.5° |
| H201 | C20 | H202 | 111.7° | 109.4° |
| H201 | C20 | H203 | 111.7° | 109.5° |
| H202 | C20 | H203 | 98.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1 | O2 | 179.5° | 180.0° |
| C1 | C2 | C3 | H21 | 125.3° | 119.9° |
| C1 | C2 | C3 | H22 | 125.2° | 120.0° |
| C1 | C2 | H21 | H22 | 116.7° | 120.0° |
| C1 | C2 | C3 | C4 | 163.4° | 180.0° |
| C1 | C2 | C3 | H31 | 71.4° | 60.0° |
| C1 | C2 | C3 | H32 | 38.1° | 60.0° |
| C2 | C1 | O2 | HO2 | 180.0° | 179.9° |
| O1 | C1 | C2 | C3 | 43.3° | 0.0° |
| O1 | C1 | C2 | H21 | 168.6° | 120.0° |
| O1 | C1 | C2 | H22 | 81.9° | 120.0° |
| O1 | C1 | O2 | HO2 | 0.6° | 0.0° |
| O2 | C1 | C2 | C3 | 136.2° | 180.0° |
| O2 | C1 | C2 | H21 | 10.8° | 60.0° |
| O2 | C1 | C2 | H22 | 98.6° | 60.0° |
| C3 | C2 | H21 | H22 | 116.7° | 120.0° |
| C2 | C3 | C4 | H31 | 125.2° | 120.0° |
| C2 | C3 | C4 | H32 | 125.3° | 120.0° |
| C2 | C3 | H31 | H32 | 117.7° | 120.0° |
| C2 | C3 | C4 | C5 | 178.9° | 180.0° |
| C2 | C3 | C4 | H41 | 55.8° | 60.0° |
| C2 | C3 | C4 | H42 | 53.7° | 60.0° |
| H21 | C2 | C3 | C4 | 38.1° | 60.1° |
| H21 | C2 | C3 | H31 | 163.3° | 179.9° |
| H21 | C2 | C3 | H32 | 87.2° | 60.0° |
| H22 | C2 | C3 | C4 | 71.4° | 60.0° |
| H22 | C2 | C3 | H31 | 53.9° | 60.1° |
| H22 | C2 | C3 | H32 | 163.3° | 180.0° |
| C4 | C3 | H31 | H32 | 117.8° | 120.0° |
| C3 | C4 | C5 | H41 | 125.3° | 120.0° |
| C3 | C4 | C5 | H42 | 125.2° | 120.0° |
| C3 | C4 | H41 | H42 | 116.7° | 120.0° |
| C3 | C4 | C5 | C6 | 121.7° | 127.3° |
| C3 | C4 | C5 | H5 | 58.3° | 52.7° |
| H31 | C3 | C4 | C5 | 53.7° | 60.0° |
| H31 | C3 | C4 | H41 | 179.0° | 180.0° |
| H31 | C3 | C4 | H42 | 71.5° | 60.1° |
| H32 | C3 | C4 | C5 | 55.8° | 60.0° |
| H32 | C3 | C4 | H41 | 69.5° | 60.1° |
| H32 | C3 | C4 | H42 | 179.0° | 180.0° |
| C5 | C4 | H41 | H42 | 116.8° | 120.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 7.4° |
| C4 | C5 | C6 | H6 | 179.9° | 172.7° |
| H41 | C4 | C5 | C6 | 3.5° | 112.7° |
| H41 | C4 | C5 | H5 | 176.5° | 67.3° |
| H42 | C4 | C5 | C6 | 113.0° | 7.3° |
| H42 | C4 | C5 | H5 | 66.9° | 172.7° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 134.0° | 127.7° |
| C5 | C6 | C7 | H71 | 100.7° | 7.7° |
| C5 | C6 | C7 | H72 | 8.7° | 112.3° |
| H5 | C5 | C6 | C7 | 179.9° | 172.6° |
| H5 | C5 | C6 | H6 | 0.1° | 7.3° |
| C6 | C7 | C8 | H71 | 125.3° | 120.0° |
| C6 | C7 | C8 | H72 | 125.3° | 120.1° |
| C6 | C7 | H71 | H72 | 116.8° | 120.0° |
| C6 | C7 | C8 | C9 | 138.5° | 126.8° |
| C6 | C7 | C8 | H8 | 41.5° | 53.1° |
| H6 | C6 | C7 | C8 | 46.0° | 52.3° |
| H6 | C6 | C7 | H71 | 79.3° | 172.2° |
| H6 | C6 | C7 | H72 | 171.3° | 67.8° |
| C8 | C7 | H71 | H72 | 116.8° | 120.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.0° | 4.7° |
| C7 | C8 | C9 | H9 | 180.0° | 175.4° |
| H71 | C7 | C8 | C9 | 13.3° | 113.2° |
| H71 | C7 | C8 | H8 | 166.8° | 66.9° |
| H72 | C7 | C8 | C9 | 96.2° | 6.7° |
| H72 | C7 | C8 | H8 | 83.8° | 173.2° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 174.7° | 126.8° |
| C8 | C9 | C10 | H101 | 49.4° | 6.8° |
| C8 | C9 | C10 | H102 | 60.0° | 113.2° |
| H8 | C8 | C9 | C10 | 180.0° | 175.4° |
| H8 | C8 | C9 | H9 | 0.0° | 4.5° |
| C9 | C10 | C11 | H101 | 125.3° | 120.0° |
| C9 | C10 | C11 | H102 | 125.3° | 120.0° |
| C9 | C10 | H101 | H102 | 116.8° | 120.1° |
| C9 | C10 | C11 | C12 | 169.7° | 127.8° |
| C9 | C10 | C11 | H11 | 10.3° | 52.4° |
| H9 | C9 | C10 | C11 | 5.3° | 53.2° |
| H9 | C9 | C10 | H101 | 130.6° | 173.1° |
| H9 | C9 | C10 | H102 | 120.0° | 66.8° |
| C11 | C10 | H101 | H102 | 116.9° | 120.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.1° | 7.3° |
| C10 | C11 | C12 | H12 | 179.9° | 172.6° |
| H101 | C10 | C11 | C12 | 44.4° | 112.3° |
| H101 | C10 | C11 | H11 | 135.6° | 67.6° |
| H102 | C10 | C11 | C12 | 65.0° | 7.8° |
| H102 | C10 | C11 | H11 | 115.0° | 172.4° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 156.0° | 127.4° |
| C11 | C12 | C13 | H131 | 78.7° | 7.4° |
| C11 | C12 | C13 | H132 | 30.7° | 112.6° |
| H11 | C11 | C12 | C13 | 179.9° | 172.6° |
| H11 | C11 | C12 | H12 | 0.1° | 7.5° |
| C12 | C13 | C14 | H131 | 125.3° | 119.9° |
| C12 | C13 | C14 | H132 | 125.2° | 120.0° |
| C12 | C13 | H131 | H132 | 116.8° | 120.0° |
| C12 | C13 | C14 | C15 | 158.5° | 127.7° |
| C12 | C13 | C14 | H14 | 21.5° | 52.3° |
| H12 | C12 | C13 | C14 | 24.0° | 52.7° |
| H12 | C12 | C13 | H131 | 101.3° | 172.7° |
| H12 | C12 | C13 | H132 | 149.2° | 67.3° |
| C14 | C13 | H131 | H132 | 116.8° | 120.1° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.2° | 7.4° |
| C13 | C14 | C15 | H15 | 179.8° | 172.6° |
| H131 | C13 | C14 | C15 | 76.2° | 112.4° |
| H131 | C13 | C14 | H14 | 103.8° | 67.6° |
| H132 | C13 | C14 | C15 | 33.2° | 7.7° |
| H132 | C13 | C14 | H14 | 146.8° | 172.3° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 87.5° | 127.3° |
| C14 | C15 | C16 | H161 | 147.2° | 7.3° |
| C14 | C15 | C16 | H162 | 37.7° | 112.7° |
| H14 | C14 | C15 | C16 | 179.8° | 172.6° |
| H14 | C14 | C15 | H15 | 0.2° | 7.4° |
| C15 | C16 | C17 | H161 | 125.3° | 120.0° |
| C15 | C16 | C17 | H162 | 125.3° | 119.9° |
| C15 | C16 | H161 | H162 | 116.7° | 120.0° |
| C15 | C16 | C17 | C18 | 176.2° | 180.0° |
| C15 | C16 | C17 | H171 | 51.0° | 60.0° |
| C15 | C16 | C17 | H172 | 58.6° | 60.0° |
| H15 | C15 | C16 | C17 | 92.4° | 52.7° |
| H15 | C15 | C16 | H161 | 32.8° | 172.6° |
| H15 | C15 | C16 | H162 | 142.3° | 67.3° |
| C17 | C16 | H161 | H162 | 116.7° | 120.0° |
| C16 | C17 | C18 | H171 | 125.3° | 120.1° |
| C16 | C17 | C18 | H172 | 125.3° | 120.0° |
| C16 | C17 | H171 | H172 | 117.6° | 120.0° |
| C16 | C17 | C18 | C19 | 62.5° | 180.0° |
| C16 | C17 | C18 | H181 | 172.2° | 60.0° |
| C16 | C17 | C18 | H182 | 62.8° | 60.0° |
| H161 | C16 | C17 | C18 | 58.5° | 60.0° |
| H161 | C16 | C17 | H171 | 176.3° | 179.9° |
| H161 | C16 | C17 | H172 | 66.7° | 60.0° |
| H162 | C16 | C17 | C18 | 50.9° | 60.0° |
| H162 | C16 | C17 | H171 | 74.3° | 60.0° |
| H162 | C16 | C17 | H172 | 176.1° | 179.9° |
| C18 | C17 | H171 | H172 | 117.5° | 120.0° |
| C17 | C18 | C19 | H181 | 125.3° | 120.0° |
| C17 | C18 | C19 | H182 | 125.3° | 120.0° |
| C17 | C18 | H181 | H182 | 117.4° | 120.0° |
| C17 | C18 | C19 | C20 | 169.9° | 180.0° |
| C17 | C18 | C19 | H191 | 44.6° | 60.0° |
| C17 | C18 | C19 | H192 | 64.9° | 60.0° |
| H171 | C17 | C18 | C19 | 62.7° | 60.0° |
| H171 | C17 | C18 | H181 | 62.5° | 180.0° |
| H171 | C17 | C18 | H182 | 172.0° | 60.1° |
| H172 | C17 | C18 | C19 | 172.2° | 60.0° |
| H172 | C17 | C18 | H181 | 47.0° | 60.0° |
| H172 | C17 | C18 | H182 | 62.5° | 180.0° |
| C19 | C18 | H181 | H182 | 117.3° | 120.0° |
| C18 | C19 | C20 | H191 | 125.3° | 120.0° |
| C18 | C19 | C20 | H192 | 125.2° | 120.0° |
| C18 | C19 | H191 | H192 | 117.7° | 119.9° |
| C18 | C19 | C20 | H201 | 180.0° | 180.0° |
| C18 | C19 | C20 | H202 | 54.7° | 60.0° |
| C18 | C19 | C20 | H203 | 54.7° | 60.0° |
| H181 | C18 | C19 | C20 | 64.9° | 60.0° |
| H181 | C18 | C19 | H191 | 169.9° | 180.0° |
| H181 | C18 | C19 | H192 | 60.3° | 60.0° |
| H182 | C18 | C19 | C20 | 44.5° | 60.0° |
| H182 | C18 | C19 | H191 | 80.7° | 60.0° |
| H182 | C18 | C19 | H192 | 169.7° | 180.0° |
| C20 | C19 | H191 | H192 | 117.6° | 120.1° |
| C19 | C20 | H201 | H202 | 125.3° | 120.0° |
| C19 | C20 | H201 | H203 | 125.3° | 120.0° |
| C19 | C20 | H202 | H203 | 117.6° | 120.0° |
| H191 | C19 | C20 | H201 | 54.7° | 60.0° |
| H191 | C19 | C20 | H202 | 180.0° | 60.0° |
| H191 | C19 | C20 | H203 | 70.6° | 180.0° |
| H192 | C19 | C20 | H201 | 54.8° | 60.1° |
| H192 | C19 | C20 | H202 | 70.5° | 180.0° |
| H192 | C19 | C20 | H203 | 179.9° | 59.9° |
| H201 | C20 | H202 | H203 | 117.6° | 120.0° |
