42F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| I | C11 | sing | 2.10Å | 2.10Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| O1 | C14 | sing | 1.34Å | 1.36Å | |
| O1 | C15 | sing | 1.45Å | 1.43Å | |
| O | C14 | doub | 1.21Å | 1.23Å | |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C6 | sing | 1.51Å | 1.40Å | |
| C14 | C5 | sing | 1.51Å | 1.53Å | |
| C7 | C6 | sing | 1.53Å | 1.51Å | |
| C7 | C1 | sing | 1.54Å | 1.51Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | sing | 1.54Å | 1.52Å | |
| C1 | N | sing | 1.49Å | 1.47Å | |
| C1 | C2 | sing | 1.55Å | 1.53Å | |
| N | C4 | sing | 1.49Å | 1.47Å | |
| N | C | sing | 1.47Å | 1.47Å | |
| C4 | C3 | sing | 1.55Å | 1.52Å | |
| C2 | C3 | sing | 1.54Å | 1.54Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.08Å | 1.08Å | |
| C12 | H19 | sing | 1.08Å | 1.08Å | |
| C10 | H20 | sing | 1.08Å | 1.08Å | |
| C9 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| I | C11 | C12 | 119.2° | 120.0° |
| I | C11 | C10 | 121.1° | 120.0° |
| C11 | C12 | C13 | 120.1° | 120.0° |
| C12 | C11 | C10 | 119.7° | 120.0° |
| C11 | C12 | H19 | 119.9° | 120.0° |
| C12 | C13 | C8 | 120.2° | 120.0° |
| C12 | C13 | H18 | 119.9° | 120.0° |
| C13 | C12 | H19 | 119.9° | 120.0° |
| C11 | C10 | C9 | 120.2° | 120.0° |
| C11 | C10 | H20 | 119.9° | 120.0° |
| C13 | C8 | C9 | 119.8° | 120.0° |
| C13 | C8 | C6 | 119.3° | 120.0° |
| C8 | C13 | H18 | 119.9° | 120.0° |
| C10 | C9 | C8 | 119.9° | 120.0° |
| C9 | C10 | H20 | 119.9° | 120.0° |
| C10 | C9 | H21 | 120.0° | 120.0° |
| C14 | O1 | C15 | 109.3° | 117.0° |
| O1 | C14 | O | 124.2° | 120.0° |
| O1 | C14 | C5 | 114.8° | 120.0° |
| O1 | C15 | H1 | 109.5° | 109.4° |
| O1 | C15 | H2 | 109.5° | 109.4° |
| O1 | C15 | H3 | 109.5° | 109.4° |
| O | C14 | C5 | 120.9° | 120.0° |
| C9 | C8 | C6 | 120.9° | 120.0° |
| C8 | C9 | H21 | 120.0° | 120.0° |
| C8 | C6 | C7 | 109.2° | 109.4° |
| C8 | C6 | C5 | 112.6° | 109.5° |
| C8 | C6 | H14 | 109.7° | 109.4° |
| C14 | C5 | C6 | 111.8° | 109.6° |
| C14 | C5 | C4 | 108.6° | 109.6° |
| C14 | C5 | H4 | 109.3° | 109.6° |
| C6 | C7 | C1 | 109.1° | 108.9° |
| C7 | C6 | C5 | 109.1° | 109.7° |
| C7 | C6 | H14 | 108.2° | 109.4° |
| C6 | C7 | H15 | 109.6° | 109.6° |
| C6 | C7 | H16 | 109.5° | 109.5° |
| C7 | C1 | N | 111.8° | 107.2° |
| C7 | C1 | C2 | 110.4° | 107.8° |
| C1 | C7 | H15 | 109.5° | 109.6° |
| C1 | C7 | H16 | 109.5° | 109.5° |
| C7 | C1 | H17 | 110.8° | 112.1° |
| C6 | C5 | C4 | 108.4° | 108.9° |
| C6 | C5 | H4 | 109.4° | 109.6° |
| C5 | C6 | H14 | 108.0° | 109.4° |
| C5 | C4 | N | 112.4° | 107.3° |
| C5 | C4 | C3 | 110.3° | 107.8° |
| C4 | C5 | H4 | 109.3° | 109.6° |
| C5 | C4 | H5 | 110.6° | 112.1° |
| N | C1 | C2 | 101.2° | 104.2° |
| C1 | N | C4 | 101.6° | 103.5° |
| C1 | N | C | 108.1° | 111.0° |
| N | C1 | H17 | 111.6° | 112.3° |
| C1 | C2 | C3 | 104.1° | 104.8° |
| C1 | C2 | H8 | 110.8° | 110.4° |
| C1 | C2 | H9 | 110.8° | 110.5° |
| C2 | C1 | H17 | 110.7° | 112.8° |
| C4 | N | C | 109.4° | 111.0° |
| N | C4 | C3 | 101.2° | 104.2° |
| N | C4 | H5 | 111.4° | 112.8° |
| N | C | H11 | 109.5° | 109.5° |
| N | C | H12 | 109.5° | 109.5° |
| N | C | H13 | 109.5° | 109.5° |
| C4 | C3 | C2 | 103.9° | 104.8° |
| C3 | C4 | H5 | 110.6° | 112.2° |
| C4 | C3 | H6 | 110.8° | 110.4° |
| C4 | C3 | H7 | 110.9° | 110.4° |
| C2 | C3 | H6 | 110.8° | 110.3° |
| C2 | C3 | H7 | 110.8° | 110.5° |
| C3 | C2 | H8 | 110.8° | 110.4° |
| C3 | C2 | H9 | 110.8° | 110.4° |
| H1 | C15 | H2 | 109.4° | 109.5° |
| H1 | C15 | H3 | 109.5° | 109.5° |
| H2 | C15 | H3 | 109.4° | 109.5° |
| H6 | C3 | H7 | 109.5° | 110.3° |
| H8 | C2 | H9 | 109.5° | 110.3° |
| H11 | C | H12 | 109.4° | 109.5° |
| H11 | C | H13 | 109.5° | 109.5° |
| H12 | C | H13 | 109.5° | 109.4° |
| H15 | C7 | H16 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| I | C11 | C12 | C10 | 179.9° | 180.0° |
| I | C11 | C12 | C13 | 179.9° | 180.0° |
| I | C11 | C10 | C9 | 179.8° | 180.0° |
| I | C11 | C12 | H19 | 0.1° | 0.0° |
| I | C11 | C10 | H20 | 0.2° | 0.0° |
| C11 | C12 | C13 | H19 | 180.0° | 180.0° |
| C11 | C12 | C13 | C8 | 0.3° | 0.0° |
| C12 | C11 | C10 | C9 | 0.1° | 0.0° |
| C11 | C12 | C13 | H18 | 179.7° | 180.0° |
| C12 | C11 | C10 | H20 | 179.9° | 180.0° |
| C13 | C12 | C11 | C10 | 0.0° | 0.0° |
| C12 | C13 | C8 | H18 | 180.0° | 180.0° |
| C12 | C13 | C8 | C9 | 0.6° | 0.0° |
| C12 | C13 | C8 | C6 | 179.5° | 179.7° |
| C11 | C10 | C9 | H20 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.3° | 0.0° |
| C10 | C11 | C12 | H19 | 180.0° | 180.0° |
| C11 | C10 | C9 | H21 | 179.6° | 179.7° |
| C13 | C8 | C9 | C10 | 0.6° | 0.0° |
| C13 | C8 | C9 | C6 | 178.8° | 179.7° |
| C13 | C8 | C6 | C7 | 20.5° | 134.6° |
| C13 | C8 | C6 | C5 | 100.8° | 105.1° |
| C13 | C8 | C6 | H14 | 138.9° | 14.7° |
| C8 | C13 | C12 | H19 | 179.7° | 180.0° |
| C13 | C8 | C9 | H21 | 179.4° | 179.7° |
| C10 | C9 | C8 | H21 | 180.0° | 179.7° |
| C10 | C9 | C8 | C6 | 179.5° | 179.7° |
| O1 | C14 | O | C5 | 177.7° | 179.7° |
| O1 | C14 | C5 | C6 | 96.9° | 106.3° |
| O1 | C14 | C5 | C4 | 143.6° | 134.3° |
| C14 | O1 | C15 | H1 | 180.0° | 59.9° |
| C14 | O1 | C15 | H2 | 60.0° | 180.0° |
| C14 | O1 | C15 | H3 | 60.0° | 60.0° |
| O1 | C14 | C5 | H4 | 24.4° | 14.0° |
| C15 | O1 | C14 | O | 89.6° | 0.0° |
| C15 | O1 | C14 | C5 | 88.2° | 179.7° |
| O1 | C15 | H1 | H2 | 120.0° | 120.0° |
| O1 | C15 | H1 | H3 | 120.0° | 120.0° |
| O1 | C15 | H2 | H3 | 120.0° | 119.9° |
| O | C14 | C5 | C6 | 85.2° | 73.4° |
| O | C14 | C5 | C4 | 34.3° | 46.0° |
| O | C14 | C5 | H4 | 153.5° | 166.3° |
| C9 | C8 | C6 | C7 | 158.3° | 45.7° |
| C9 | C8 | C6 | C5 | 80.3° | 74.5° |
| C9 | C8 | C6 | H14 | 39.9° | 165.6° |
| C9 | C8 | C13 | H18 | 179.4° | 180.0° |
| C8 | C9 | C10 | H20 | 179.6° | 180.0° |
| C8 | C6 | C5 | C14 | 55.2° | 54.2° |
| C8 | C6 | C7 | C5 | 123.5° | 120.1° |
| C8 | C6 | C7 | H14 | 119.3° | 119.8° |
| C8 | C6 | C7 | C1 | 177.8° | 174.1° |
| C8 | C6 | C5 | H14 | 121.2° | 119.9° |
| C8 | C6 | C5 | C4 | 174.9° | 174.1° |
| C8 | C6 | C5 | H4 | 66.0° | 66.1° |
| C8 | C6 | C7 | H15 | 62.3° | 66.1° |
| C8 | C6 | C7 | H16 | 57.9° | 54.3° |
| C6 | C8 | C13 | H18 | 0.6° | 0.3° |
| C6 | C8 | C9 | H21 | 0.5° | 0.0° |
| C14 | C5 | C6 | C7 | 66.2° | 65.8° |
| C14 | C5 | C6 | C4 | 119.6° | 119.8° |
| C14 | C5 | C6 | H4 | 121.2° | 120.3° |
| C14 | C5 | C4 | H4 | 119.1° | 120.3° |
| C14 | C5 | C4 | N | 58.6° | 55.7° |
| C14 | C5 | C4 | C3 | 170.8° | 167.5° |
| C14 | C5 | C4 | H5 | 66.6° | 68.6° |
| C14 | C5 | C6 | H14 | 176.4° | 174.1° |
| C6 | C7 | C1 | H15 | 119.9° | 119.9° |
| C6 | C7 | C1 | H16 | 119.9° | 119.8° |
| C7 | C6 | C5 | H14 | 117.3° | 120.1° |
| C7 | C6 | C5 | C4 | 53.4° | 54.0° |
| C6 | C7 | C1 | N | 64.2° | 64.0° |
| C6 | C7 | C1 | C2 | 47.6° | 47.7° |
| C7 | C6 | C5 | H4 | 172.6° | 173.9° |
| C6 | C7 | H15 | H16 | 120.2° | 120.3° |
| C6 | C7 | C1 | H17 | 170.6° | 172.3° |
| C1 | C7 | C6 | C5 | 54.3° | 54.0° |
| C7 | C1 | N | C2 | 117.5° | 114.1° |
| C7 | C1 | N | H17 | 124.7° | 123.5° |
| C7 | C1 | C2 | H17 | 123.1° | 124.3° |
| C7 | C1 | N | C4 | 66.9° | 72.5° |
| C7 | C1 | N | C | 177.9° | 168.3° |
| C7 | C1 | C2 | C3 | 88.4° | 88.6° |
| C7 | C1 | C2 | H8 | 30.7° | 152.6° |
| C7 | C1 | C2 | H9 | 152.4° | 30.3° |
| C1 | C7 | C6 | H14 | 62.9° | 66.1° |
| C1 | C7 | H15 | H16 | 120.2° | 120.3° |
| C6 | C5 | C4 | H4 | 119.2° | 119.9° |
| C6 | C5 | C4 | N | 63.0° | 64.1° |
| C6 | C5 | C4 | C3 | 49.1° | 47.6° |
| C6 | C5 | C4 | H5 | 171.7° | 171.6° |
| C5 | C6 | C7 | H15 | 174.3° | 173.8° |
| C5 | C6 | C7 | H16 | 65.6° | 65.8° |
| C5 | C4 | N | C1 | 66.9° | 72.6° |
| C5 | C4 | N | C3 | 117.6° | 114.2° |
| C5 | C4 | N | H5 | 124.8° | 123.9° |
| C5 | C4 | N | C | 179.0° | 168.3° |
| C5 | C4 | C3 | H5 | 122.6° | 123.9° |
| C5 | C4 | C3 | C2 | 88.8° | 88.6° |
| C5 | C4 | C3 | H6 | 152.1° | 152.6° |
| C5 | C4 | C3 | H7 | 30.3° | 30.4° |
| C4 | C5 | C6 | H14 | 63.9° | 66.1° |
| N | C1 | C2 | H17 | 118.4° | 122.0° |
| C1 | N | C4 | C | 114.1° | 119.1° |
| C1 | N | C4 | C3 | 50.8° | 41.6° |
| N | C1 | C2 | C3 | 30.1° | 25.2° |
| C1 | N | C4 | H5 | 168.3° | 163.5° |
| N | C1 | C2 | H8 | 149.2° | 93.7° |
| N | C1 | C2 | H9 | 89.1° | 144.1° |
| C1 | N | C | H11 | 180.0° | 54.5° |
| C1 | N | C | H12 | 60.0° | 65.5° |
| C1 | N | C | H13 | 60.0° | 174.5° |
| N | C1 | C7 | H15 | 175.8° | 176.1° |
| N | C1 | C7 | H16 | 55.7° | 55.7° |
| C2 | C1 | N | C4 | 50.5° | 41.6° |
| C2 | C1 | N | C | 64.6° | 77.5° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C1 | C2 | C3 | H8 | 119.2° | 118.8° |
| C1 | C2 | C3 | H9 | 119.1° | 119.0° |
| C1 | C2 | C3 | H6 | 118.8° | 118.9° |
| C1 | C2 | C3 | H7 | 119.4° | 118.9° |
| C1 | C2 | H8 | H9 | 122.5° | 122.4° |
| C2 | C1 | C7 | H15 | 72.3° | 72.2° |
| C2 | C1 | C7 | H16 | 167.5° | 167.4° |
| N | C4 | C3 | H5 | 118.2° | 122.3° |
| N | C4 | C3 | C2 | 30.4° | 25.2° |
| N | C4 | C5 | H4 | 177.8° | 176.0° |
| N | C4 | C3 | H6 | 88.7° | 93.6° |
| N | C4 | C3 | H7 | 149.5° | 144.2° |
| C4 | N | C | H11 | 70.1° | 60.0° |
| C4 | N | C | H12 | 49.9° | 180.0° |
| C4 | N | C | H13 | 169.9° | 60.0° |
| C4 | N | C1 | H17 | 168.3° | 163.9° |
| C | N | C4 | C3 | 63.3° | 77.5° |
| C | N | C4 | H5 | 54.2° | 44.4° |
| N | C | H11 | H12 | 120.0° | 120.0° |
| N | C | H11 | H13 | 120.0° | 120.0° |
| N | C | H12 | H13 | 120.0° | 120.0° |
| C | N | C1 | H17 | 53.2° | 44.8° |
| C4 | C3 | C2 | H6 | 119.1° | 118.8° |
| C4 | C3 | C2 | H7 | 119.1° | 119.0° |
| C3 | C4 | C5 | H4 | 70.1° | 72.3° |
| C4 | C3 | H6 | H7 | 122.6° | 122.3° |
| C4 | C3 | C2 | H8 | 118.9° | 118.8° |
| C4 | C3 | C2 | H9 | 119.4° | 119.0° |
| C2 | C3 | C4 | H5 | 148.6° | 147.5° |
| C2 | C3 | H6 | H7 | 122.6° | 122.3° |
| C3 | C2 | H8 | H9 | 122.5° | 122.2° |
| C3 | C2 | C1 | H17 | 148.5° | 147.2° |
| H1 | C15 | H2 | H3 | 120.0° | 120.1° |
| H4 | C5 | C4 | H5 | 52.5° | 51.7° |
| H4 | C5 | C6 | H14 | 55.2° | 53.8° |
| H5 | C4 | C3 | H6 | 29.5° | 28.7° |
| H5 | C4 | C3 | H7 | 92.3° | 93.5° |
| H6 | C3 | C2 | H8 | 122.0° | 0.0° |
| H6 | C3 | C2 | H9 | 0.3° | 122.2° |
| H7 | C3 | C2 | H8 | 0.2° | 122.2° |
| H7 | C3 | C2 | H9 | 121.5° | 0.0° |
| H8 | C2 | C1 | H17 | 92.4° | 28.4° |
| H9 | C2 | C1 | H17 | 29.3° | 93.9° |
| H11 | C | H12 | H13 | 120.0° | 120.0° |
| H14 | C6 | C7 | H15 | 57.0° | 53.8° |
| H14 | C6 | C7 | H16 | 177.2° | 174.1° |
| H15 | C7 | C1 | H17 | 50.7° | 52.5° |
| H16 | C7 | C1 | H17 | 69.4° | 67.9° |
| H18 | C13 | C12 | H19 | 0.3° | 0.1° |
| H20 | C10 | C9 | H21 | 0.4° | 0.4° |
