ETC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C21 | sing | 1.53Å | 1.52Å | |
| C22 | H221 | sing | 1.09Å | 1.11Å | |
| C22 | H222 | sing | 1.09Å | 1.11Å | |
| C22 | H223 | sing | 1.09Å | 1.12Å | |
| C21 | C11 | sing | 1.53Å | 1.53Å | |
| C21 | H211 | sing | 1.09Å | 1.12Å | |
| C21 | H212 | sing | 1.09Å | 1.12Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | C9 | sing | 1.51Å | 1.53Å | |
| C11 | H11 | sing | 1.09Å | 1.11Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| C9 | C8 | doub | 1.34Å | 1.35Å | |
| C9 | C10 | sing | 1.47Å | 1.45Å | |
| C8 | C14 | sing | 1.47Å | 1.48Å | |
| C8 | C7 | sing | 1.51Å | 1.55Å | |
| C14 | C15 | doub | 1.40Å | 1.42Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | O25 | sing | 1.36Å | 1.36Å | |
| C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| O25 | H25 | sing | 0.97Å | 0.95Å | |
| C18 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C10 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C10 | C1 | sing | 1.39Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.53Å | 1.55Å | |
| C6 | HC61 | sing | 1.09Å | 1.12Å | |
| C6 | HC62 | sing | 1.09Å | 1.11Å | |
| C7 | C20 | sing | 1.53Å | 1.54Å | |
| C7 | HC7 | sing | 1.09Å | 1.12Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C20 | H201 | sing | 1.09Å | 1.11Å | |
| C20 | H202 | sing | 1.09Å | 1.12Å | |
| C19 | H191 | sing | 1.09Å | 1.11Å | |
| C19 | H192 | sing | 1.09Å | 1.11Å | |
| C19 | H193 | sing | 1.09Å | 1.12Å | |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | HC4 | sing | 1.08Å | 1.10Å | |
| C3 | O23 | sing | 1.36Å | 1.36Å | |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| O23 | H23 | sing | 0.97Å | 0.95Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | HC2 | sing | 1.08Å | 1.10Å | |
| C1 | HC1 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C22 | H221 | 111.8° | 109.5° |
| C21 | C22 | H222 | 110.4° | 109.5° |
| C21 | C22 | H223 | 111.8° | 109.5° |
| C22 | C21 | C11 | 110.5° | 109.5° |
| C22 | C21 | H211 | 111.8° | 109.5° |
| C22 | C21 | H212 | 111.9° | 109.5° |
| H221 | C22 | H222 | 111.9° | 109.4° |
| H221 | C22 | H223 | 98.6° | 109.5° |
| H222 | C22 | H223 | 111.8° | 109.5° |
| C11 | C21 | H211 | 111.8° | 109.5° |
| C11 | C21 | H212 | 111.9° | 109.5° |
| C21 | C11 | C12 | 110.3° | 109.2° |
| C21 | C11 | C9 | 109.7° | 109.2° |
| C21 | C11 | H11 | 109.5° | 109.2° |
| H211 | C21 | H212 | 98.5° | 109.5° |
| C12 | C11 | C9 | 111.3° | 110.6° |
| C12 | C11 | H11 | 107.7° | 109.3° |
| C11 | C12 | C13 | 111.0° | 110.0° |
| C11 | C12 | H121 | 111.6° | 109.4° |
| C11 | C12 | H122 | 111.7° | 109.4° |
| C9 | C11 | H11 | 108.4° | 109.3° |
| C11 | C9 | C8 | 120.8° | 120.7° |
| C11 | C9 | C10 | 118.3° | 119.7° |
| C13 | C12 | H121 | 111.7° | 109.4° |
| C13 | C12 | H122 | 111.7° | 109.4° |
| C12 | C13 | C14 | 119.1° | 119.6° |
| C12 | C13 | C18 | 120.2° | 120.4° |
| H121 | C12 | H122 | 98.7° | 109.3° |
| C8 | C9 | C10 | 121.0° | 119.6° |
| C9 | C8 | C14 | 120.9° | 119.5° |
| C9 | C8 | C7 | 119.4° | 120.7° |
| C9 | C10 | C5 | 119.1° | 119.3° |
| C9 | C10 | C1 | 121.0° | 120.7° |
| C14 | C8 | C7 | 119.7° | 119.8° |
| C8 | C14 | C15 | 121.4° | 120.9° |
| C8 | C14 | C13 | 119.1° | 119.2° |
| C8 | C7 | C6 | 109.5° | 110.5° |
| C8 | C7 | C20 | 110.9° | 109.2° |
| C8 | C7 | HC7 | 108.3° | 109.3° |
| C15 | C14 | C13 | 119.4° | 119.9° |
| C14 | C15 | C16 | 120.1° | 119.8° |
| C14 | C15 | H15 | 120.8° | 120.1° |
| C14 | C13 | C18 | 120.6° | 119.9° |
| C16 | C15 | H15 | 119.1° | 120.2° |
| C15 | C16 | C17 | 118.9° | 120.1° |
| C15 | C16 | H16 | 120.7° | 119.9° |
| C17 | C16 | H16 | 120.4° | 120.0° |
| C16 | C17 | O25 | 118.8° | 119.9° |
| C16 | C17 | C18 | 122.4° | 120.3° |
| O25 | C17 | C18 | 118.8° | 119.9° |
| C17 | O25 | H25 | 118.8° | 106.8° |
| C17 | C18 | C13 | 118.6° | 120.0° |
| C17 | C18 | H18 | 120.7° | 120.0° |
| C13 | C18 | H18 | 120.6° | 120.0° |
| C5 | C10 | C1 | 119.8° | 119.9° |
| C10 | C5 | C6 | 119.3° | 119.7° |
| C10 | C5 | C4 | 120.3° | 119.8° |
| C10 | C1 | C2 | 119.8° | 119.8° |
| C10 | C1 | HC1 | 121.2° | 120.1° |
| C6 | C5 | C4 | 120.4° | 120.5° |
| C5 | C6 | C7 | 110.8° | 110.0° |
| C5 | C6 | HC61 | 111.7° | 109.4° |
| C5 | C6 | HC62 | 111.7° | 109.4° |
| C5 | C4 | C3 | 118.4° | 120.0° |
| C5 | C4 | HC4 | 120.6° | 120.0° |
| C7 | C6 | HC61 | 111.7° | 109.4° |
| C7 | C6 | HC62 | 111.8° | 109.3° |
| C6 | C7 | C20 | 108.9° | 109.2° |
| C6 | C7 | HC7 | 110.3° | 109.2° |
| HC61 | C6 | HC62 | 98.6° | 109.4° |
| C20 | C7 | HC7 | 109.0° | 109.3° |
| C7 | C20 | C19 | 111.6° | 109.5° |
| C7 | C20 | H201 | 111.4° | 109.5° |
| C7 | C20 | H202 | 111.4° | 109.5° |
| C19 | C20 | H201 | 111.4° | 109.5° |
| C19 | C20 | H202 | 111.4° | 109.5° |
| C20 | C19 | H191 | 111.4° | 109.5° |
| C20 | C19 | H192 | 111.6° | 109.5° |
| C20 | C19 | H193 | 111.4° | 109.5° |
| H201 | C20 | H202 | 99.0° | 109.4° |
| H191 | C19 | H192 | 111.4° | 109.4° |
| H191 | C19 | H193 | 99.0° | 109.4° |
| H192 | C19 | H193 | 111.4° | 109.5° |
| C3 | C4 | HC4 | 121.0° | 120.0° |
| C4 | C3 | O23 | 118.8° | 119.8° |
| C4 | C3 | C2 | 122.6° | 120.3° |
| O23 | C3 | C2 | 118.6° | 119.9° |
| C3 | O23 | H23 | 118.8° | 106.8° |
| C3 | C2 | C1 | 119.0° | 120.1° |
| C3 | C2 | HC2 | 120.6° | 120.0° |
| C1 | C2 | HC2 | 120.4° | 120.0° |
| C2 | C1 | HC1 | 119.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C22 | H221 | H222 | 124.5° | 120.0° |
| C21 | C22 | H221 | H223 | 117.8° | 120.0° |
| C21 | C22 | H222 | H223 | 125.3° | 120.0° |
| C22 | C21 | C11 | H211 | 125.3° | 120.0° |
| C22 | C21 | C11 | H212 | 125.3° | 120.0° |
| C22 | C21 | H211 | H212 | 117.8° | 120.0° |
| C22 | C21 | C11 | C12 | 61.1° | 64.4° |
| C22 | C21 | C11 | C9 | 176.0° | 174.4° |
| C22 | C21 | C11 | H11 | 57.2° | 55.0° |
| H221 | C22 | H222 | H223 | 109.5° | 120.0° |
| H221 | C22 | C21 | C11 | 54.7° | 60.0° |
| H221 | C22 | C21 | H211 | 70.5° | 180.0° |
| H221 | C22 | C21 | H212 | 180.0° | 60.0° |
| H222 | C22 | C21 | C11 | 180.0° | 180.0° |
| H222 | C22 | C21 | H211 | 54.7° | 60.0° |
| H222 | C22 | C21 | H212 | 54.7° | 60.0° |
| H223 | C22 | C21 | C11 | 54.8° | 60.0° |
| H223 | C22 | C21 | H211 | NaN° | 60.0° |
| H223 | C22 | C21 | H212 | 70.5° | 180.0° |
| C11 | C21 | H211 | H212 | 117.8° | 120.0° |
| C21 | C11 | C12 | C9 | 121.9° | 120.3° |
| C21 | C11 | C12 | H11 | 119.4° | 119.4° |
| C21 | C11 | C9 | H11 | 119.4° | 119.4° |
| C21 | C11 | C12 | C13 | 74.7° | 69.9° |
| C21 | C11 | C12 | H121 | 160.0° | 50.2° |
| C21 | C11 | C12 | H122 | 50.6° | 170.0° |
| C21 | C11 | C9 | C8 | 92.6° | 83.2° |
| C21 | C11 | C9 | C10 | 87.9° | 98.0° |
| H211 | C21 | C11 | C12 | 64.2° | 175.6° |
| H211 | C21 | C11 | C9 | 58.7° | 54.4° |
| H211 | C21 | C11 | H11 | 177.5° | 65.0° |
| H212 | C21 | C11 | C12 | 173.6° | 55.6° |
| H212 | C21 | C11 | C9 | 50.7° | 65.6° |
| H212 | C21 | C11 | H11 | 68.1° | 175.0° |
| C12 | C11 | C9 | H11 | 118.3° | 120.4° |
| C11 | C12 | C13 | H121 | 125.2° | 120.2° |
| C11 | C12 | C13 | H122 | 125.3° | 120.1° |
| C11 | C12 | H121 | H122 | 117.6° | 119.8° |
| C12 | C11 | C9 | C8 | 29.7° | 37.0° |
| C12 | C11 | C9 | C10 | 149.9° | 141.8° |
| C11 | C12 | C13 | C14 | 38.1° | 34.2° |
| C11 | C12 | C13 | C18 | 144.5° | 146.0° |
| C9 | C11 | C12 | C13 | 47.2° | 50.3° |
| C9 | C11 | C12 | H121 | 78.0° | 170.5° |
| C9 | C11 | C12 | H122 | 172.5° | 69.8° |
| C11 | C9 | C8 | C10 | 179.5° | 178.8° |
| C11 | C9 | C8 | C14 | 1.7° | 2.6° |
| C11 | C9 | C8 | C7 | 179.5° | 176.4° |
| C11 | C9 | C10 | C5 | 156.3° | 163.7° |
| C11 | C9 | C10 | C1 | 21.4° | 15.0° |
| H11 | C11 | C12 | C13 | 165.9° | 170.7° |
| H11 | C11 | C12 | H121 | 40.6° | 69.1° |
| H11 | C11 | C12 | H122 | 68.8° | 50.6° |
| H11 | C11 | C9 | C8 | 148.0° | 157.4° |
| H11 | C11 | C9 | C10 | 31.6° | 21.4° |
| C13 | C12 | H121 | H122 | 117.6° | 119.7° |
| C12 | C13 | C14 | C8 | 7.4° | 0.3° |
| C12 | C13 | C14 | C15 | 176.8° | 178.8° |
| C12 | C13 | C14 | C18 | 177.3° | 179.8° |
| C12 | C13 | C18 | C17 | 177.0° | 179.3° |
| C12 | C13 | C18 | H18 | 3.0° | 0.8° |
| H121 | C12 | C13 | C14 | 87.1° | 154.4° |
| H121 | C12 | C13 | C18 | 90.2° | 25.8° |
| H122 | C12 | C13 | C14 | 163.4° | 85.9° |
| H122 | C12 | C13 | C18 | 19.2° | 93.9° |
| C9 | C8 | C14 | C7 | 178.8° | 179.0° |
| C9 | C8 | C14 | C15 | 161.6° | 163.5° |
| C9 | C8 | C14 | C13 | 14.1° | 17.3° |
| C8 | C9 | C10 | C5 | 23.2° | 15.1° |
| C8 | C9 | C10 | C1 | 159.1° | 166.2° |
| C9 | C8 | C7 | C6 | 36.5° | 38.3° |
| C9 | C8 | C7 | C20 | 83.7° | 82.0° |
| C9 | C8 | C7 | HC7 | 156.8° | 158.5° |
| C10 | C9 | C8 | C14 | 178.8° | 176.2° |
| C10 | C9 | C8 | C7 | 0.0° | 4.8° |
| C9 | C10 | C5 | C1 | 177.8° | 178.7° |
| C9 | C10 | C5 | C6 | 5.7° | 1.5° |
| C9 | C10 | C5 | C4 | 173.9° | 179.3° |
| C9 | C10 | C1 | C2 | 174.9° | 179.7° |
| C9 | C10 | C1 | HC1 | 5.1° | 0.2° |
| C8 | C14 | C15 | C13 | 175.7° | 179.2° |
| C8 | C14 | C15 | C16 | 175.3° | 179.9° |
| C8 | C14 | C15 | H15 | 4.7° | 0.2° |
| C8 | C14 | C13 | C18 | 175.3° | 179.8° |
| C14 | C8 | C7 | C6 | 144.7° | 142.8° |
| C14 | C8 | C7 | C20 | 95.2° | 97.0° |
| C14 | C8 | C7 | HC7 | 24.3° | 22.5° |
| C7 | C8 | C14 | C15 | 17.2° | 15.5° |
| C7 | C8 | C14 | C13 | 167.1° | 163.7° |
| C8 | C7 | C6 | C5 | 49.7° | 50.5° |
| C8 | C7 | C6 | C20 | 121.3° | 120.2° |
| C8 | C7 | C6 | HC7 | 119.1° | 120.3° |
| C8 | C7 | C6 | HC61 | 175.0° | 69.7° |
| C8 | C7 | C6 | HC62 | 75.6° | 170.6° |
| C8 | C7 | C20 | HC7 | 119.1° | 119.5° |
| C8 | C7 | C20 | C19 | 69.0° | 173.9° |
| C8 | C7 | C20 | H201 | 56.2° | 65.9° |
| C8 | C7 | C20 | H202 | 165.7° | 53.9° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.0° | 0.1° |
| C14 | C15 | C16 | H16 | 180.0° | 179.9° |
| C15 | C14 | C13 | C18 | 0.5° | 1.0° |
| C13 | C14 | C15 | C16 | 0.4° | 0.8° |
| C13 | C14 | C15 | H15 | 179.6° | 179.3° |
| C14 | C13 | C18 | C17 | 0.3° | 0.5° |
| C14 | C13 | C18 | H18 | 179.7° | 179.4° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | O25 | 178.7° | 179.7° |
| C15 | C16 | C17 | C18 | 0.2° | 0.4° |
| H15 | C15 | C16 | C17 | 180.0° | 180.0° |
| H15 | C15 | C16 | H16 | 0.0° | 0.0° |
| C16 | C17 | O25 | C18 | 179.0° | 179.9° |
| C16 | C17 | O25 | H25 | 180.0° | 90.0° |
| C16 | C17 | C18 | C13 | 0.1° | 0.2° |
| C16 | C17 | C18 | H18 | 180.0° | 180.0° |
| H16 | C16 | C17 | O25 | 1.3° | 0.3° |
| H16 | C16 | C17 | C18 | 179.8° | 179.6° |
| O25 | C17 | C18 | C13 | 178.8° | 179.9° |
| O25 | C17 | C18 | H18 | 1.1° | 0.0° |
| C18 | C17 | O25 | H25 | 1.0° | 90.0° |
| C17 | C18 | C13 | H18 | 180.0° | 179.9° |
| C10 | C5 | C6 | C4 | 179.6° | 179.2° |
| C10 | C5 | C6 | C7 | 31.0° | 34.4° |
| C10 | C5 | C6 | HC61 | 156.3° | 85.8° |
| C10 | C5 | C6 | HC62 | 94.3° | 154.5° |
| C10 | C5 | C4 | C3 | 2.6° | 1.1° |
| C10 | C5 | C4 | HC4 | 177.4° | 178.9° |
| C5 | C10 | C1 | C2 | 2.8° | 1.7° |
| C5 | C10 | C1 | HC1 | 177.2° | 178.4° |
| C1 | C10 | C5 | C6 | 176.5° | 177.2° |
| C1 | C10 | C5 | C4 | 3.8° | 2.0° |
| C10 | C1 | C2 | C3 | 0.6° | 0.4° |
| C10 | C1 | C2 | HC1 | 180.0° | 179.9° |
| C10 | C1 | C2 | HC2 | 179.4° | 179.6° |
| C5 | C6 | C7 | HC61 | 125.3° | 120.2° |
| C5 | C6 | C7 | HC62 | 125.3° | 120.1° |
| C5 | C6 | HC61 | HC62 | 117.6° | 119.8° |
| C5 | C6 | C7 | C20 | 71.6° | 69.7° |
| C5 | C6 | C7 | HC7 | 168.8° | 170.8° |
| C6 | C5 | C4 | C3 | 177.7° | 178.1° |
| C6 | C5 | C4 | HC4 | 2.2° | 1.9° |
| C4 | C5 | C6 | C7 | 149.4° | 146.4° |
| C4 | C5 | C6 | HC61 | 24.1° | 93.4° |
| C4 | C5 | C6 | HC62 | 85.3° | 26.4° |
| C5 | C4 | C3 | HC4 | 180.0° | 180.0° |
| C5 | C4 | C3 | O23 | 179.1° | 179.8° |
| C5 | C4 | C3 | C2 | 0.4° | 0.2° |
| C7 | C6 | HC61 | HC62 | 117.6° | 119.7° |
| C6 | C7 | C20 | HC7 | 120.4° | 119.5° |
| C6 | C7 | C20 | C19 | 170.5° | 65.0° |
| C6 | C7 | C20 | H201 | 64.3° | 55.1° |
| C6 | C7 | C20 | H202 | 45.2° | 175.0° |
| HC61 | C6 | C7 | C20 | 53.6° | 170.1° |
| HC61 | C6 | C7 | HC7 | 65.9° | 50.6° |
| HC62 | C6 | C7 | C20 | 163.1° | 50.4° |
| HC62 | C6 | C7 | HC7 | 43.5° | 69.1° |
| C7 | C20 | C19 | H201 | 125.3° | 120.1° |
| C7 | C20 | C19 | H202 | 125.3° | 120.0° |
| C7 | C20 | H201 | H202 | 117.3° | 119.9° |
| C7 | C20 | C19 | H191 | 54.8° | 60.0° |
| C7 | C20 | C19 | H192 | 180.0° | 180.0° |
| C7 | C20 | C19 | H193 | 54.7° | 60.0° |
| HC7 | C7 | C20 | C19 | 50.1° | 54.4° |
| HC7 | C7 | C20 | H201 | 175.3° | 174.5° |
| HC7 | C7 | C20 | H202 | 75.2° | 65.6° |
| C19 | C20 | H201 | H202 | 117.3° | 120.0° |
| C20 | C19 | H191 | H192 | 125.3° | 120.0° |
| C20 | C19 | H191 | H193 | 117.3° | 120.0° |
| C20 | C19 | H192 | H193 | 125.3° | 120.1° |
| H201 | C20 | C19 | H191 | 179.9° | 60.0° |
| H201 | C20 | C19 | H192 | 54.8° | 59.9° |
| H201 | C20 | C19 | H193 | 70.5° | 180.0° |
| H202 | C20 | C19 | H191 | 70.5° | 180.0° |
| H202 | C20 | C19 | H192 | 54.7° | 60.0° |
| H202 | C20 | C19 | H193 | 180.0° | 60.1° |
| H191 | C19 | H192 | H193 | 109.5° | 119.9° |
| C4 | C3 | O23 | C2 | 178.8° | 179.9° |
| C4 | C3 | O23 | H23 | 180.0° | 90.0° |
| C4 | C3 | C2 | C1 | 0.7° | 0.5° |
| C4 | C3 | C2 | HC2 | 179.3° | 179.5° |
| HC4 | C4 | C3 | O23 | 0.9° | 0.3° |
| HC4 | C4 | C3 | C2 | 179.7° | 179.8° |
| O23 | C3 | C2 | C1 | 178.0° | 179.4° |
| O23 | C3 | C2 | HC2 | 2.0° | 0.6° |
| C2 | C3 | O23 | H23 | 1.3° | 89.9° |
| C3 | C2 | C1 | HC2 | 180.0° | 180.0° |
| C3 | C2 | C1 | HC1 | 179.4° | 179.6° |
| HC2 | C2 | C1 | HC1 | 0.6° | 0.3° |
