I8E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| O21 | C6 | sing | 1.36Å | 1.36Å | |
| C17 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | O15 | sing | 1.36Å | 1.37Å | |
| C7 | C8 | sing | 1.50Å | 1.53Å | |
| C18 | C14 | sing | 1.53Å | 1.52Å | |
| O15 | C14 | sing | 1.43Å | 1.46Å | |
| C8 | C9 | sing | 1.49Å | 1.50Å | |
| C8 | C13 | sing | 1.53Å | 1.54Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C14 | C19 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | doub | 1.30Å | 1.33Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C10 | C20 | sing | 1.51Å | 1.50Å | |
| C10 | C11 | sing | 1.50Å | 1.50Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18C | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C19 | H19C | sing | 1.09Å | 1.10Å | |
| C19 | H19B | sing | 1.09Å | 1.10Å | |
| C2 | H2B | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C20 | H20C | sing | 1.09Å | 1.10Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C3 | H3B | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| O21 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 112.6° | 109.4° |
| C2 | C1 | H1A | 109.5° | 109.4° |
| C2 | C1 | H1C | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.4° | 109.5° |
| C1 | C2 | H2B | 108.7° | 109.5° |
| C1 | C2 | H2A | 108.7° | 109.5° |
| C2 | C3 | C4 | 116.1° | 109.5° |
| C3 | C2 | H2B | 108.7° | 109.5° |
| C3 | C2 | H2A | 108.7° | 109.5° |
| C2 | C3 | H3B | 107.8° | 109.5° |
| C2 | C3 | H3A | 107.8° | 109.5° |
| C3 | C4 | C5 | 121.2° | 119.9° |
| C3 | C4 | C17 | 119.9° | 120.0° |
| C4 | C3 | H3B | 107.8° | 109.5° |
| C4 | C3 | H3A | 107.8° | 109.4° |
| C5 | C4 | C17 | 118.8° | 120.2° |
| C4 | C5 | C6 | 120.7° | 119.8° |
| C4 | C5 | H5 | 119.7° | 120.1° |
| C4 | C17 | C16 | 120.3° | 120.5° |
| C4 | C17 | H17 | 119.9° | 119.7° |
| C5 | C6 | O21 | 117.2° | 119.9° |
| C5 | C6 | C7 | 121.2° | 120.0° |
| C6 | C5 | H5 | 119.6° | 120.1° |
| O21 | C6 | C7 | 121.1° | 120.1° |
| C6 | O21 | H21 | 109.5° | 114.0° |
| C17 | C16 | C7 | 122.1° | 119.3° |
| C17 | C16 | O15 | 114.7° | 118.6° |
| C16 | C17 | H17 | 119.8° | 119.7° |
| C6 | C7 | C16 | 116.8° | 120.3° |
| C6 | C7 | C8 | 123.8° | 119.5° |
| C7 | C16 | O15 | 122.7° | 122.1° |
| C16 | C7 | C8 | 119.0° | 120.2° |
| C16 | O15 | C14 | 119.0° | 119.5° |
| C7 | C8 | C9 | 116.3° | 114.2° |
| C7 | C8 | C13 | 108.5° | 108.6° |
| C7 | C8 | H8 | 108.1° | 108.2° |
| C18 | C14 | O15 | 108.1° | 109.9° |
| C18 | C14 | C13 | 114.0° | 109.8° |
| C18 | C14 | C19 | 110.4° | 109.8° |
| C14 | C18 | H18C | 109.5° | 109.5° |
| C14 | C18 | H18B | 109.5° | 109.5° |
| C14 | C18 | H18A | 109.5° | 109.5° |
| O15 | C14 | C13 | 104.4° | 107.7° |
| O15 | C14 | C19 | 105.3° | 109.8° |
| C9 | C8 | C13 | 107.3° | 109.3° |
| C8 | C9 | C10 | 125.1° | 121.8° |
| C9 | C8 | H8 | 108.4° | 108.3° |
| C8 | C9 | H9 | 117.5° | 119.1° |
| C8 | C13 | C14 | 111.2° | 107.7° |
| C8 | C13 | C12 | 110.1° | 107.7° |
| C8 | C13 | H13 | 106.1° | 109.5° |
| C13 | C8 | H8 | 107.9° | 108.0° |
| C13 | C14 | C19 | 113.9° | 109.8° |
| C14 | C13 | C12 | 116.2° | 112.9° |
| C14 | C13 | H13 | 106.3° | 109.5° |
| C14 | C19 | H19A | 109.5° | 109.4° |
| C14 | C19 | H19C | 109.5° | 109.4° |
| C14 | C19 | H19B | 109.5° | 109.4° |
| C9 | C10 | C20 | 122.4° | 117.5° |
| C9 | C10 | C11 | 121.6° | 125.1° |
| C10 | C9 | H9 | 117.4° | 119.1° |
| C13 | C12 | C11 | 109.7° | 107.7° |
| C13 | C12 | H12A | 109.4° | 109.8° |
| C13 | C12 | H12B | 109.4° | 109.9° |
| C12 | C13 | H13 | 106.3° | 109.5° |
| C20 | C10 | C11 | 116.0° | 117.4° |
| C10 | C20 | H20C | 109.5° | 109.5° |
| C10 | C20 | H20B | 109.5° | 109.5° |
| C10 | C20 | H20A | 109.5° | 109.5° |
| C10 | C11 | C12 | 114.6° | 111.5° |
| C10 | C11 | H11B | 108.1° | 109.1° |
| C10 | C11 | H11A | 108.2° | 109.0° |
| C12 | C11 | H11B | 108.2° | 109.1° |
| C12 | C11 | H11A | 108.2° | 109.0° |
| C11 | C12 | H12A | 109.4° | 109.8° |
| C11 | C12 | H12B | 109.4° | 109.8° |
| H1A | C1 | H1C | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.4° |
| H1C | C1 | H1B | 109.5° | 109.5° |
| H11B | C11 | H11A | 109.5° | 109.1° |
| H12A | C12 | H12B | 109.5° | 109.8° |
| H18C | C18 | H18B | 109.5° | 109.5° |
| H18C | C18 | H18A | 109.5° | 109.4° |
| H18B | C18 | H18A | 109.5° | 109.4° |
| H19A | C19 | H19C | 109.5° | 109.5° |
| H19A | C19 | H19B | 109.5° | 109.5° |
| H19C | C19 | H19B | 109.4° | 109.5° |
| H2B | C2 | H2A | 109.5° | 109.5° |
| H20C | C20 | H20B | 109.5° | 109.5° |
| H20C | C20 | H20A | 109.5° | 109.5° |
| H20B | C20 | H20A | 109.5° | 109.5° |
| H3B | C3 | H3A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H2B | 120.4° | 120.0° |
| C1 | C2 | C3 | H2A | 120.4° | 120.0° |
| C1 | C2 | C3 | C4 | 148.3° | 180.0° |
| C2 | C1 | H1A | H1C | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C2 | C1 | H1C | H1B | 120.0° | 120.0° |
| C1 | C2 | H2B | H2A | 118.6° | 120.0° |
| C1 | C2 | C3 | H3B | 27.4° | 60.0° |
| C1 | C2 | C3 | H3A | 90.7° | 60.0° |
| C2 | C3 | C4 | H3B | 121.0° | 120.0° |
| C2 | C3 | C4 | H3A | 120.9° | 120.0° |
| C2 | C3 | C4 | C5 | 54.0° | 90.0° |
| C2 | C3 | C4 | C17 | 129.9° | 90.0° |
| C3 | C2 | C1 | H1A | 180.0° | 180.0° |
| C3 | C2 | C1 | H1C | 60.0° | 60.0° |
| C3 | C2 | C1 | H1B | 60.0° | 60.0° |
| C3 | C2 | H2B | H2A | 118.6° | 120.0° |
| C2 | C3 | H3B | H3A | 117.0° | 120.0° |
| C3 | C4 | C5 | C17 | 176.2° | 180.0° |
| C3 | C4 | C5 | C6 | 176.6° | 179.8° |
| C3 | C4 | C17 | C16 | 176.8° | 179.9° |
| C3 | C4 | C17 | H17 | 3.2° | 0.0° |
| C4 | C3 | C2 | H2B | 91.2° | 60.0° |
| C4 | C3 | C2 | H2A | 27.9° | 60.0° |
| C4 | C3 | H3B | H3A | 117.0° | 120.0° |
| C3 | C4 | C5 | H5 | 3.3° | 0.2° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | O21 | 170.1° | 180.0° |
| C5 | C4 | C17 | C16 | 0.5° | 0.0° |
| C4 | C5 | C6 | C7 | 2.0° | 0.0° |
| C5 | C4 | C17 | H17 | 179.4° | 179.9° |
| C5 | C4 | C3 | H3B | 174.9° | 30.1° |
| C5 | C4 | C3 | H3A | 67.0° | 150.0° |
| C17 | C4 | C5 | C6 | 0.4° | 0.3° |
| C4 | C17 | C16 | H17 | 180.0° | 179.9° |
| C4 | C17 | C16 | C7 | 2.2° | 0.5° |
| C4 | C17 | C16 | O15 | 169.2° | 178.9° |
| C17 | C4 | C3 | H3B | 8.9° | 150.0° |
| C17 | C4 | C3 | H3A | 109.2° | 30.0° |
| C17 | C4 | C5 | H5 | 179.6° | 179.8° |
| C5 | C6 | O21 | C7 | 172.1° | 180.0° |
| C5 | C6 | C7 | C16 | 3.5° | 0.5° |
| C5 | C6 | C7 | C8 | 169.0° | 178.9° |
| C5 | C6 | O21 | H21 | 180.0° | 90.0° |
| O21 | C6 | C7 | C16 | 168.3° | 179.5° |
| O21 | C6 | C7 | C8 | 19.2° | 1.1° |
| O21 | C6 | C5 | H5 | 9.9° | 0.0° |
| C17 | C16 | C7 | C6 | 3.6° | 0.7° |
| C17 | C16 | C7 | O15 | 170.7° | 179.4° |
| C17 | C16 | C7 | C8 | 169.3° | 178.6° |
| C17 | C16 | O15 | C14 | 169.6° | 168.7° |
| C6 | C7 | C16 | C8 | 172.9° | 179.4° |
| C6 | C7 | C16 | O15 | 167.1° | 178.7° |
| C6 | C7 | C8 | C9 | 46.6° | 33.5° |
| C6 | C7 | C8 | C13 | 167.6° | 155.7° |
| C7 | C6 | C5 | H5 | 178.0° | 180.0° |
| C6 | C7 | C8 | H8 | 75.6° | 87.2° |
| C7 | C6 | O21 | H21 | 7.9° | 90.0° |
| C7 | C16 | O15 | C14 | 1.7° | 11.9° |
| C16 | C7 | C8 | C9 | 125.8° | 147.2° |
| C16 | C7 | C8 | C13 | 4.7° | 24.9° |
| C7 | C16 | C17 | H17 | 177.8° | 179.6° |
| C16 | C7 | C8 | H8 | 112.1° | 92.1° |
| O15 | C16 | C7 | C8 | 20.0° | 2.0° |
| C16 | O15 | C14 | C18 | 78.0° | 76.3° |
| C16 | O15 | C14 | C13 | 43.7° | 43.3° |
| C16 | O15 | C14 | C19 | 164.0° | 162.8° |
| O15 | C16 | C17 | H17 | 10.8° | 1.0° |
| C7 | C8 | C9 | C13 | 121.7° | 121.9° |
| C7 | C8 | C9 | H8 | 122.0° | 120.7° |
| C7 | C8 | C13 | H8 | 117.0° | 117.2° |
| C7 | C8 | C13 | C14 | 48.2° | 55.2° |
| C7 | C8 | C9 | C10 | 148.6° | 146.8° |
| C7 | C8 | C13 | C12 | 178.4° | 177.3° |
| C7 | C8 | C13 | H13 | 66.9° | 63.8° |
| C7 | C8 | C9 | H9 | 31.4° | 33.3° |
| C18 | C14 | O15 | C13 | 121.7° | 119.6° |
| C18 | C14 | O15 | C19 | 118.0° | 120.9° |
| C18 | C14 | C13 | C8 | 50.3° | 54.7° |
| C18 | C14 | C13 | C19 | 128.0° | 120.8° |
| C18 | C14 | C13 | C12 | 76.7° | 64.0° |
| C18 | C14 | C13 | H13 | 165.3° | 173.7° |
| C14 | C18 | H18C | H18B | 120.0° | 120.0° |
| C14 | C18 | H18C | H18A | 120.0° | 120.1° |
| C14 | C18 | H18B | H18A | 120.0° | 120.0° |
| C18 | C14 | C19 | H19A | 180.0° | 60.8° |
| C18 | C14 | C19 | H19C | 60.0° | 59.2° |
| C18 | C14 | C19 | H19B | 60.0° | 179.2° |
| O15 | C14 | C13 | C8 | 67.4° | 64.9° |
| O15 | C14 | C13 | C19 | 114.3° | 119.5° |
| O15 | C14 | C13 | C12 | 165.6° | 176.3° |
| O15 | C14 | C13 | H13 | 47.6° | 54.1° |
| O15 | C14 | C18 | H18C | 180.0° | 58.3° |
| O15 | C14 | C18 | H18B | 60.0° | 61.7° |
| O15 | C14 | C18 | H18A | 60.0° | 178.3° |
| O15 | C14 | C19 | H19A | 63.6° | 178.3° |
| O15 | C14 | C19 | H19C | 176.4° | 61.7° |
| O15 | C14 | C19 | H19B | 56.4° | 58.2° |
| C9 | C8 | C13 | H8 | 116.6° | 117.6° |
| C9 | C8 | C13 | C14 | 174.6° | 179.6° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C9 | C8 | C13 | C12 | 55.2° | 57.5° |
| C8 | C9 | C10 | C20 | 175.9° | 178.5° |
| C8 | C9 | C10 | C11 | 4.3° | 1.8° |
| C9 | C8 | C13 | H13 | 59.5° | 61.4° |
| C8 | C13 | C14 | C12 | 127.0° | 118.8° |
| C8 | C13 | C14 | H13 | 115.0° | 119.0° |
| C8 | C13 | C14 | C19 | 178.3° | 175.6° |
| C13 | C8 | C9 | C10 | 26.9° | 25.0° |
| C8 | C13 | C12 | H13 | 114.5° | 119.0° |
| C8 | C13 | C12 | C11 | 63.0° | 68.0° |
| C8 | C13 | C12 | H12A | 57.0° | 172.5° |
| C8 | C13 | C12 | H12B | 177.0° | 51.6° |
| C13 | C8 | C9 | H9 | 153.1° | 155.2° |
| C14 | C13 | C12 | H13 | 118.0° | 122.2° |
| C14 | C13 | C12 | C11 | 169.5° | 173.2° |
| C14 | C13 | C12 | H12A | 70.5° | 53.7° |
| C14 | C13 | C12 | H12B | 49.5° | 67.2° |
| C13 | C14 | C18 | H18C | 64.4° | 60.0° |
| C13 | C14 | C18 | H18B | 55.6° | 180.0° |
| C13 | C14 | C18 | H18A | 175.6° | 60.0° |
| C13 | C14 | C19 | H19A | 50.2° | 60.0° |
| C13 | C14 | C19 | H19C | 69.9° | 180.0° |
| C13 | C14 | C19 | H19B | 170.2° | 60.0° |
| C14 | C13 | C8 | H8 | 68.8° | 62.0° |
| C19 | C14 | C13 | C12 | 51.3° | 56.8° |
| C19 | C14 | C13 | H13 | 66.7° | 65.5° |
| C19 | C14 | C18 | H18C | 65.4° | 179.2° |
| C19 | C14 | C18 | H18B | 174.6° | 59.2° |
| C19 | C14 | C18 | H18A | 54.6° | 60.8° |
| C14 | C19 | H19A | H19C | 120.0° | 119.9° |
| C14 | C19 | H19A | H19B | 120.0° | 120.0° |
| C14 | C19 | H19C | H19B | 120.0° | 120.0° |
| C9 | C10 | C20 | C11 | 179.8° | 179.7° |
| C9 | C10 | C11 | C12 | 9.8° | 11.6° |
| C9 | C10 | C11 | H11B | 110.9° | 108.9° |
| C9 | C10 | C11 | H11A | 130.6° | 132.1° |
| C9 | C10 | C20 | H20C | 180.0° | 89.7° |
| C9 | C10 | C20 | H20B | 60.0° | 30.3° |
| C9 | C10 | C20 | H20A | 60.0° | 150.3° |
| C10 | C9 | C8 | H8 | 89.4° | 92.5° |
| C13 | C12 | C11 | C10 | 38.6° | 43.8° |
| C13 | C12 | C11 | H12A | 120.0° | 119.5° |
| C13 | C12 | C11 | H12B | 120.0° | 119.6° |
| C13 | C12 | C11 | H11B | 82.1° | 76.7° |
| C13 | C12 | C11 | H11A | 159.4° | 164.2° |
| C13 | C12 | H12A | H12B | 119.9° | 121.0° |
| C12 | C13 | C8 | H8 | 61.5° | 60.1° |
| C20 | C10 | C11 | C12 | 170.4° | 168.7° |
| C20 | C10 | C11 | H11B | 68.9° | 70.7° |
| C20 | C10 | C11 | H11A | 49.6° | 48.3° |
| C10 | C20 | H20C | H20B | 120.0° | 120.0° |
| C10 | C20 | H20C | H20A | 120.0° | 120.0° |
| C10 | C20 | H20B | H20A | 120.0° | 120.0° |
| C20 | C10 | C9 | H9 | 4.1° | 1.3° |
| C10 | C11 | C12 | H11B | 120.7° | 120.6° |
| C10 | C11 | C12 | H11A | 120.8° | 120.4° |
| C10 | C11 | H11B | H11A | 117.7° | 118.9° |
| C10 | C11 | C12 | H12A | 81.4° | 163.3° |
| C10 | C11 | C12 | H12B | 158.6° | 75.8° |
| C11 | C10 | C20 | H20C | 0.2° | 90.0° |
| C11 | C10 | C20 | H20B | 119.8° | 150.0° |
| C11 | C10 | C20 | H20A | 120.2° | 30.0° |
| C11 | C10 | C9 | H9 | 175.7° | 178.3° |
| C12 | C11 | H11B | H11A | 117.7° | 119.0° |
| C11 | C12 | H12A | H12B | 119.9° | 120.9° |
| C11 | C12 | C13 | H13 | 51.5° | 50.9° |
| H1A | C1 | H1C | H1B | 120.0° | 120.0° |
| H1A | C1 | C2 | H2B | 59.5° | 60.0° |
| H1A | C1 | C2 | H2A | 59.6° | 60.0° |
| H1C | C1 | C2 | H2B | 60.5° | 60.0° |
| H1C | C1 | C2 | H2A | 179.6° | 180.0° |
| H1B | C1 | C2 | H2B | 179.5° | 180.0° |
| H1B | C1 | C2 | H2A | 60.4° | 60.0° |
| H11B | C11 | C12 | H12A | 157.8° | 42.8° |
| H11B | C11 | C12 | H12B | 37.9° | 163.6° |
| H11A | C11 | C12 | H12A | 39.3° | 76.3° |
| H11A | C11 | C12 | H12B | 80.6° | 44.6° |
| H12A | C12 | C13 | H13 | 171.5° | 68.6° |
| H12B | C12 | C13 | H13 | 68.5° | 170.5° |
| H13 | C13 | C8 | H8 | 176.1° | 179.1° |
| H18C | C18 | H18B | H18A | 120.0° | 119.9° |
| H19A | C19 | H19C | H19B | 120.0° | 120.1° |
| H2B | C2 | C3 | H3B | 147.8° | 180.0° |
| H2B | C2 | C3 | H3A | 29.7° | 60.0° |
| H2A | C2 | C3 | H3B | 93.1° | 60.0° |
| H2A | C2 | C3 | H3A | 148.8° | 180.0° |
| H20C | C20 | H20B | H20A | 120.0° | 120.0° |
| H8 | C8 | C9 | H9 | 90.6° | 87.4° |
