A1L8J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C20 | sing | 1.51Å | 1.50Å | |
| C3 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C22 | sing | 1.51Å | 1.49Å | |
| C20 | C19 | doub | 1.31Å | 1.34Å | |
| C2 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| O | C | doub | 1.22Å | 1.25Å | |
| C19 | C18 | sing | 1.51Å | 1.51Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C1 | C | sing | 1.48Å | 1.50Å | |
| C1 | C6 | doub | 1.41Å | 1.40Å | Aromatic |
| C | C7 | sing | 1.47Å | 1.47Å | |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C24 | sing | 1.48Å | 1.50Å | |
| C17 | C15 | sing | 1.51Å | 1.51Å | |
| C16 | C15 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C7 | C23 | doub | 1.35Å | 1.47Å | |
| C15 | C14 | doub | 1.31Å | 1.35Å | |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C9 | C10 | doub | 1.31Å | 1.34Å | |
| C24 | C23 | sing | 1.48Å | 1.48Å | |
| C24 | O2 | doub | 1.21Å | 1.26Å | |
| C23 | O1 | sing | 1.35Å | 1.35Å | |
| C14 | C13 | sing | 1.51Å | 1.52Å | |
| C12 | C10 | sing | 1.51Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| O1 | H16 | sing | 0.97Å | 0.95Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.08Å | 1.08Å | |
| C21 | H25 | sing | 1.09Å | 1.10Å | |
| C21 | H26 | sing | 1.09Å | 1.10Å | |
| C21 | H27 | sing | 1.09Å | 1.10Å | |
| C22 | H28 | sing | 1.09Å | 1.10Å | |
| C22 | H29 | sing | 1.09Å | 1.10Å | |
| C22 | H30 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C20 | C22 | 117.0° | 120.0° |
| C21 | C20 | C19 | 125.1° | 120.0° |
| C20 | C21 | H25 | 109.5° | 109.5° |
| C20 | C21 | H26 | 109.5° | 109.5° |
| C20 | C21 | H27 | 109.5° | 109.4° |
| C2 | C3 | C4 | 121.2° | 120.5° |
| C3 | C2 | C1 | 119.9° | 119.8° |
| C3 | C2 | H1 | 120.0° | 120.2° |
| C2 | C3 | H2 | 119.4° | 119.7° |
| C3 | C4 | C5 | 119.4° | 120.4° |
| C4 | C3 | H2 | 119.4° | 119.8° |
| C3 | C4 | H3 | 120.3° | 119.8° |
| C22 | C20 | C19 | 117.9° | 120.0° |
| C20 | C22 | H28 | 109.5° | 109.5° |
| C20 | C22 | H29 | 109.5° | 109.5° |
| C20 | C22 | H30 | 109.5° | 109.4° |
| C20 | C19 | C18 | 123.6° | 120.0° |
| C20 | C19 | H24 | 118.2° | 120.0° |
| C2 | C1 | C | 119.8° | 120.8° |
| C2 | C1 | C6 | 119.1° | 119.7° |
| C1 | C2 | H1 | 120.0° | 120.1° |
| C4 | C5 | C6 | 119.8° | 119.8° |
| C5 | C4 | H3 | 120.3° | 119.7° |
| C4 | C5 | H4 | 120.1° | 120.1° |
| O | C | C1 | 121.5° | 120.0° |
| O | C | C7 | 118.5° | 120.1° |
| C19 | C18 | C17 | 111.0° | 109.5° |
| C19 | C18 | H22 | 109.1° | 109.5° |
| C19 | C18 | H23 | 109.1° | 109.4° |
| C18 | C19 | H24 | 118.2° | 120.0° |
| C18 | C17 | C15 | 114.1° | 109.5° |
| C18 | C17 | H20 | 108.3° | 109.5° |
| C18 | C17 | H21 | 108.3° | 109.4° |
| C17 | C18 | H22 | 109.1° | 109.5° |
| C17 | C18 | H23 | 109.1° | 109.4° |
| C | C1 | C6 | 121.1° | 119.5° |
| C1 | C | C7 | 120.0° | 119.9° |
| C1 | C6 | C5 | 120.5° | 119.8° |
| C1 | C6 | C24 | 120.2° | 119.3° |
| C | C7 | C8 | 121.3° | 119.5° |
| C | C7 | C23 | 118.8° | 121.0° |
| C5 | C6 | C24 | 119.2° | 120.9° |
| C6 | C5 | H4 | 120.1° | 120.1° |
| C6 | C24 | C23 | 119.6° | 119.6° |
| C6 | C24 | O2 | 120.9° | 120.2° |
| C17 | C15 | C16 | 118.5° | 120.0° |
| C17 | C15 | C14 | 119.0° | 120.0° |
| C15 | C17 | H20 | 108.3° | 109.5° |
| C15 | C17 | H21 | 108.3° | 109.5° |
| C16 | C15 | C14 | 122.5° | 120.0° |
| C15 | C16 | H17 | 109.5° | 109.5° |
| C15 | C16 | H18 | 109.5° | 109.4° |
| C15 | C16 | H19 | 109.5° | 109.5° |
| C8 | C7 | C23 | 119.9° | 119.5° |
| C7 | C8 | C9 | 114.9° | 109.4° |
| C7 | C8 | H5 | 108.1° | 109.4° |
| C7 | C8 | H6 | 108.1° | 109.5° |
| C7 | C23 | C24 | 120.3° | 120.7° |
| C7 | C23 | O1 | 120.7° | 119.7° |
| C15 | C14 | C13 | 126.0° | 120.0° |
| C15 | C14 | H15 | 117.0° | 120.0° |
| C8 | C9 | C10 | 123.2° | 120.0° |
| C9 | C8 | H5 | 108.1° | 109.5° |
| C9 | C8 | H6 | 108.1° | 109.5° |
| C8 | C9 | H7 | 118.4° | 120.1° |
| C9 | C10 | C12 | 115.8° | 120.0° |
| C9 | C10 | C11 | 123.4° | 120.0° |
| C10 | C9 | H7 | 118.4° | 120.0° |
| C23 | C24 | O2 | 119.6° | 120.2° |
| C24 | C23 | O1 | 119.0° | 119.7° |
| C23 | O1 | H16 | 109.5° | 114.0° |
| C14 | C13 | C12 | 114.7° | 109.5° |
| C14 | C13 | H13 | 108.2° | 109.5° |
| C14 | C13 | H14 | 108.1° | 109.4° |
| C13 | C14 | H15 | 117.0° | 120.0° |
| C10 | C12 | C13 | 112.0° | 109.4° |
| C12 | C10 | C11 | 120.8° | 120.0° |
| C10 | C12 | H11 | 108.9° | 109.4° |
| C10 | C12 | H12 | 108.8° | 109.5° |
| C13 | C12 | H11 | 108.8° | 109.5° |
| C13 | C12 | H12 | 108.8° | 109.5° |
| C12 | C13 | H13 | 108.2° | 109.5° |
| C12 | C13 | H14 | 108.2° | 109.5° |
| C10 | C11 | H8 | 109.5° | 109.5° |
| C10 | C11 | H9 | 109.5° | 109.5° |
| C10 | C11 | H10 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.4° | 109.5° |
| H8 | C11 | H9 | 109.4° | 109.4° |
| H8 | C11 | H10 | 109.4° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H11 | C12 | H12 | 109.5° | 109.5° |
| H13 | C13 | H14 | 109.5° | 109.5° |
| H17 | C16 | H18 | 109.5° | 109.5° |
| H17 | C16 | H19 | 109.5° | 109.5° |
| H18 | C16 | H19 | 109.5° | 109.5° |
| H20 | C17 | H21 | 109.5° | 109.5° |
| H22 | C18 | H23 | 109.5° | 109.5° |
| H25 | C21 | H26 | 109.5° | 109.5° |
| H25 | C21 | H27 | 109.5° | 109.4° |
| H26 | C21 | H27 | 109.5° | 109.5° |
| H28 | C22 | H29 | 109.5° | 109.5° |
| H28 | C22 | H30 | 109.5° | 109.4° |
| H29 | C22 | H30 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | C22 | C19 | 179.6° | 179.9° |
| C21 | C20 | C19 | C18 | 0.1° | 176.9° |
| C21 | C20 | C19 | H24 | 179.9° | 3.1° |
| C20 | C21 | H25 | H26 | 120.0° | 120.0° |
| C20 | C21 | H25 | H27 | 120.0° | 119.9° |
| C20 | C21 | H26 | H27 | 120.0° | 120.0° |
| C21 | C20 | C22 | H28 | 180.0° | 95.2° |
| C21 | C20 | C22 | H29 | 60.0° | 24.9° |
| C21 | C20 | C22 | H30 | 60.0° | 144.9° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.5° | 0.0° |
| C3 | C2 | C1 | C | 179.2° | 180.0° |
| C3 | C2 | C1 | C6 | 0.1° | 0.3° |
| C2 | C3 | C4 | H3 | 178.5° | 180.0° |
| C4 | C3 | C2 | C1 | 1.3° | 0.0° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.5° | 0.2° |
| C4 | C3 | C2 | H1 | 178.7° | 179.9° |
| C3 | C4 | C5 | H4 | 179.5° | 179.9° |
| C22 | C20 | C19 | C18 | 179.5° | 3.0° |
| C22 | C20 | C19 | H24 | 0.5° | 177.0° |
| C22 | C20 | C21 | H25 | 180.0° | 0.1° |
| C22 | C20 | C21 | H26 | 60.0° | 120.0° |
| C22 | C20 | C21 | H27 | 60.0° | 120.0° |
| C20 | C22 | H28 | H29 | 120.0° | 120.1° |
| C20 | C22 | H28 | H30 | 120.0° | 119.9° |
| C20 | C22 | H29 | H30 | 120.0° | 120.0° |
| C20 | C19 | C18 | H24 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 178.9° | 116.8° |
| C20 | C19 | C18 | H22 | 60.8° | 3.2° |
| C20 | C19 | C18 | H23 | 58.7° | 123.3° |
| C19 | C20 | C21 | H25 | 0.4° | 180.0° |
| C19 | C20 | C21 | H26 | 120.4° | 60.0° |
| C19 | C20 | C21 | H27 | 119.6° | 60.1° |
| C19 | C20 | C22 | H28 | 0.4° | 84.7° |
| C19 | C20 | C22 | H29 | 119.6° | 155.2° |
| C19 | C20 | C22 | H30 | 120.4° | 35.2° |
| C2 | C1 | C | O | 0.6° | 0.3° |
| C2 | C1 | C | C6 | 179.3° | 179.8° |
| C2 | C1 | C | C7 | 179.0° | 179.7° |
| C2 | C1 | C6 | C5 | 0.8° | 0.6° |
| C2 | C1 | C6 | C24 | 179.5° | 179.7° |
| C1 | C2 | C3 | H2 | 178.7° | 180.0° |
| C4 | C5 | C6 | C1 | 0.6° | 0.5° |
| C4 | C5 | C6 | H4 | 180.0° | 179.8° |
| C4 | C5 | C6 | C24 | 179.3° | 179.7° |
| C5 | C4 | C3 | H2 | 178.5° | 180.0° |
| O | C | C1 | C7 | 178.4° | 180.0° |
| O | C | C1 | C6 | 179.9° | 180.0° |
| O | C | C7 | C8 | 1.8° | 0.0° |
| O | C | C7 | C23 | 179.9° | 180.0° |
| C19 | C18 | C17 | H22 | 120.2° | 120.0° |
| C19 | C18 | C17 | H23 | 120.2° | 119.9° |
| C19 | C18 | C17 | C15 | 73.6° | 180.0° |
| C19 | C18 | C17 | H20 | 47.1° | 59.9° |
| C19 | C18 | C17 | H21 | 165.7° | 60.1° |
| C19 | C18 | H22 | H23 | 119.3° | 120.0° |
| C18 | C17 | C15 | H20 | 120.7° | 120.0° |
| C18 | C17 | C15 | H21 | 120.7° | 120.0° |
| C18 | C17 | C15 | C16 | 71.1° | 85.0° |
| C18 | C17 | C15 | C14 | 110.9° | 95.0° |
| C18 | C17 | H20 | H21 | 117.9° | 120.0° |
| C17 | C18 | H22 | H23 | 119.4° | 120.0° |
| C17 | C18 | C19 | H24 | 1.0° | 63.2° |
| C | C1 | C6 | C5 | 179.8° | 179.7° |
| C | C1 | C6 | C24 | 1.2° | 0.1° |
| C1 | C | C7 | C8 | 176.6° | 179.9° |
| C1 | C | C7 | C23 | 1.5° | 0.0° |
| C | C1 | C2 | H1 | 0.8° | 0.0° |
| C6 | C1 | C | C7 | 1.7° | 0.1° |
| C1 | C6 | C5 | C24 | 178.7° | 179.7° |
| C1 | C6 | C24 | C23 | 0.6° | 0.0° |
| C1 | C6 | C24 | O2 | 179.4° | 180.0° |
| C6 | C1 | C2 | H1 | 179.8° | 179.8° |
| C1 | C6 | C5 | H4 | 179.4° | 179.6° |
| C | C7 | C8 | C23 | 178.1° | 180.0° |
| C | C7 | C8 | C9 | 77.3° | 85.0° |
| C | C7 | C23 | C24 | 0.9° | 0.0° |
| C | C7 | C23 | O1 | 178.5° | 180.0° |
| C | C7 | C8 | H5 | 161.9° | 155.0° |
| C | C7 | C8 | H6 | 43.5° | 35.0° |
| C5 | C6 | C24 | C23 | 179.2° | 179.7° |
| C5 | C6 | C24 | O2 | 0.7° | 0.3° |
| C6 | C5 | C4 | H3 | 179.5° | 179.7° |
| C6 | C24 | C23 | C7 | 0.4° | 0.0° |
| C6 | C24 | C23 | O2 | 180.0° | 179.9° |
| C6 | C24 | C23 | O1 | 179.0° | 180.0° |
| C24 | C6 | C5 | H4 | 0.7° | 0.1° |
| C17 | C15 | C16 | C14 | 178.0° | 180.0° |
| C17 | C15 | C14 | C13 | 178.4° | 173.3° |
| C17 | C15 | C14 | H15 | 1.6° | 6.8° |
| C17 | C15 | C16 | H17 | 180.0° | 94.8° |
| C17 | C15 | C16 | H18 | 60.0° | 25.2° |
| C17 | C15 | C16 | H19 | 60.0° | 145.1° |
| C15 | C17 | H20 | H21 | 117.9° | 120.0° |
| C15 | C17 | C18 | H22 | 166.2° | 60.0° |
| C15 | C17 | C18 | H23 | 46.6° | 60.0° |
| C16 | C15 | C14 | C13 | 0.5° | 6.7° |
| C16 | C15 | C14 | H15 | 179.5° | 173.3° |
| C15 | C16 | H17 | H18 | 120.0° | 120.0° |
| C15 | C16 | H17 | H19 | 120.0° | 120.0° |
| C15 | C16 | H18 | H19 | 120.0° | 120.0° |
| C16 | C15 | C17 | H20 | 168.2° | 35.0° |
| C16 | C15 | C17 | H21 | 49.6° | 155.0° |
| C7 | C8 | C9 | H5 | 120.8° | 119.9° |
| C7 | C8 | C9 | H6 | 120.8° | 120.0° |
| C7 | C8 | C9 | C10 | 124.1° | 122.6° |
| C8 | C7 | C23 | C24 | 177.3° | 180.0° |
| C8 | C7 | C23 | O1 | 3.3° | 0.1° |
| C7 | C8 | H5 | H6 | 117.5° | 120.0° |
| C7 | C8 | C9 | H7 | 55.9° | 57.4° |
| C23 | C7 | C8 | C9 | 104.6° | 94.9° |
| C7 | C23 | C24 | O1 | 179.4° | 180.0° |
| C7 | C23 | C24 | O2 | 179.6° | 180.0° |
| C23 | C7 | C8 | H5 | 16.3° | 25.0° |
| C23 | C7 | C8 | H6 | 134.6° | 145.0° |
| C7 | C23 | O1 | H16 | 179.9° | 180.0° |
| C15 | C14 | C13 | H15 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 102.9° | 120.2° |
| C15 | C14 | C13 | H13 | 136.4° | 0.2° |
| C15 | C14 | C13 | H14 | 17.9° | 119.8° |
| C14 | C15 | C16 | H17 | 2.0° | 85.2° |
| C14 | C15 | C16 | H18 | 118.0° | 154.9° |
| C14 | C15 | C16 | H19 | 122.0° | 34.9° |
| C14 | C15 | C17 | H20 | 9.8° | 145.0° |
| C14 | C15 | C17 | H21 | 128.5° | 25.0° |
| C8 | C9 | C10 | H7 | 180.0° | 179.9° |
| C8 | C9 | C10 | C12 | 179.6° | 173.9° |
| C8 | C9 | C10 | C11 | 3.4° | 6.1° |
| C9 | C8 | H5 | H6 | 117.5° | 120.1° |
| C9 | C10 | C12 | C11 | 177.1° | 180.0° |
| C9 | C10 | C12 | C13 | 129.0° | 95.0° |
| C10 | C9 | C8 | H5 | 3.3° | 117.5° |
| C10 | C9 | C8 | H6 | 115.1° | 2.6° |
| C9 | C10 | C11 | H8 | 180.0° | 84.9° |
| C9 | C10 | C11 | H9 | 60.0° | 155.2° |
| C9 | C10 | C11 | H10 | 60.0° | 35.2° |
| C9 | C10 | C12 | H11 | 8.6° | 145.0° |
| C9 | C10 | C12 | H12 | 110.6° | 25.1° |
| C24 | C23 | O1 | H16 | 0.4° | 0.0° |
| O2 | C24 | C23 | O1 | 1.0° | 0.0° |
| C14 | C13 | C12 | C10 | 53.4° | 180.0° |
| C14 | C13 | C12 | H13 | 120.8° | 120.0° |
| C14 | C13 | C12 | H14 | 120.8° | 120.0° |
| C14 | C13 | C12 | H11 | 67.0° | 60.0° |
| C14 | C13 | C12 | H12 | 173.8° | 60.0° |
| C14 | C13 | H13 | H14 | 117.6° | 119.9° |
| C10 | C12 | C13 | H11 | 120.4° | 120.0° |
| C10 | C12 | C13 | H12 | 120.4° | 120.0° |
| C12 | C10 | C9 | H7 | 0.4° | 6.1° |
| C12 | C10 | C11 | H8 | 3.1° | 95.1° |
| C12 | C10 | C11 | H9 | 116.9° | 24.8° |
| C12 | C10 | C11 | H10 | 123.1° | 144.8° |
| C10 | C12 | H11 | H12 | 118.8° | 120.0° |
| C10 | C12 | C13 | H13 | 67.4° | 60.0° |
| C10 | C12 | C13 | H14 | 174.1° | 60.0° |
| C13 | C12 | C10 | C11 | 53.9° | 85.0° |
| C13 | C12 | H11 | H12 | 118.8° | 120.1° |
| C12 | C13 | H13 | H14 | 117.6° | 120.0° |
| C12 | C13 | C14 | H15 | 77.1° | 59.7° |
| C11 | C10 | C9 | H7 | 176.6° | 173.9° |
| C10 | C11 | H8 | H9 | 120.0° | 119.9° |
| C10 | C11 | H8 | H10 | 120.0° | 120.1° |
| C10 | C11 | H9 | H10 | 120.0° | 120.1° |
| C11 | C10 | C12 | H11 | 174.3° | 35.0° |
| C11 | C10 | C12 | H12 | 66.5° | 155.0° |
| H1 | C2 | C3 | H2 | 1.3° | 0.1° |
| H2 | C3 | C4 | H3 | 1.5° | 0.0° |
| H3 | C4 | C5 | H4 | 0.5° | 0.1° |
| H5 | C8 | C9 | H7 | 176.7° | 62.5° |
| H6 | C8 | C9 | H7 | 64.9° | 177.5° |
| H8 | C11 | H9 | H10 | 120.0° | 120.0° |
| H11 | C12 | C13 | H13 | 172.2° | 180.0° |
| H11 | C12 | C13 | H14 | 53.7° | 60.0° |
| H12 | C12 | C13 | H13 | 53.0° | 60.0° |
| H12 | C12 | C13 | H14 | 65.5° | 180.0° |
| H13 | C13 | C14 | H15 | 43.6° | 179.8° |
| H14 | C13 | C14 | H15 | 162.1° | 60.3° |
| H17 | C16 | H18 | H19 | 120.0° | 120.0° |
| H20 | C17 | C18 | H22 | 73.1° | 180.0° |
| H20 | C17 | C18 | H23 | 167.3° | 60.0° |
| H21 | C17 | C18 | H22 | 45.5° | 60.0° |
| H21 | C17 | C18 | H23 | 74.0° | 180.0° |
| H22 | C18 | C19 | H24 | 119.2° | 176.8° |
| H23 | C18 | C19 | H24 | 121.3° | 56.7° |
| H25 | C21 | H26 | H27 | 120.0° | 120.0° |
| H28 | C22 | H29 | H30 | 120.0° | 119.9° |
