A1IZ7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.38Å | 1.37Å | Aromatic |
| F | C | sing | 1.35Å | 1.35Å | |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C | N5 | doub | 1.32Å | 1.31Å | Aromatic |
| N5 | C4 | sing | 1.32Å | 1.32Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | CL | sing | 1.74Å | 1.73Å | |
| C4 | O | sing | 1.36Å | 1.34Å | |
| O | C5 | sing | 1.36Å | 1.39Å | |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C11 | sing | 1.48Å | 1.47Å | |
| C19 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C19 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| N4 | C16 | sing | 1.33Å | 1.33Å | Aromatic |
| N3 | C18 | doub | 1.32Å | 1.34Å | Aromatic |
| C11 | N2 | sing | 1.37Å | 1.38Å | Aromatic |
| C11 | N | doub | 1.31Å | 1.32Å | Aromatic |
| C16 | N2 | sing | 1.40Å | 1.44Å | |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| N2 | C15 | sing | 1.37Å | 1.39Å | Aromatic |
| N | C12 | sing | 1.34Å | 1.37Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C12 | doub | 1.34Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.49Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C14 | N1 | sing | 1.47Å | 1.46Å | |
| C13 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C20 | sing | 1.35Å | 1.35Å | |
| C20 | O1 | doub | 1.21Å | 1.22Å | |
| C20 | C21 | sing | 1.51Å | 1.52Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C6 | H16 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C | 116.0° | 119.3° |
| C1 | C2 | C3 | 119.8° | 118.5° |
| C2 | C1 | H1 | 122.0° | 120.4° |
| C1 | C2 | H2 | 120.2° | 120.8° |
| C1 | C | F | 118.7° | 119.6° |
| C1 | C | N5 | 127.4° | 120.8° |
| C | C1 | H1 | 122.0° | 120.4° |
| F | C | N5 | 113.9° | 119.6° |
| C2 | C3 | C4 | 117.5° | 119.2° |
| C2 | C3 | CL | 119.5° | 120.4° |
| C3 | C2 | H2 | 120.1° | 120.7° |
| C | N5 | C4 | 115.7° | 121.6° |
| N5 | C4 | C3 | 123.7° | 120.6° |
| N5 | C4 | O | 120.0° | 119.7° |
| C4 | C3 | CL | 122.9° | 120.4° |
| C3 | C4 | O | 116.2° | 119.7° |
| C4 | O | C5 | 121.2° | 118.0° |
| O | C5 | C6 | 123.6° | 120.0° |
| O | C5 | C10 | 114.0° | 120.0° |
| C5 | C6 | C7 | 119.0° | 120.2° |
| C6 | C5 | C10 | 120.9° | 120.0° |
| C5 | C6 | H16 | 120.5° | 119.9° |
| C6 | C7 | C8 | 120.3° | 120.2° |
| C6 | C7 | H3 | 119.9° | 119.9° |
| C7 | C6 | H16 | 120.5° | 119.9° |
| C5 | C10 | C9 | 119.7° | 119.8° |
| C5 | C10 | H5 | 120.1° | 120.1° |
| C7 | C8 | C9 | 120.4° | 120.0° |
| C8 | C7 | H3 | 119.8° | 119.9° |
| C7 | C8 | H4 | 119.8° | 120.0° |
| C10 | C9 | C8 | 119.3° | 119.7° |
| C10 | C9 | C11 | 117.7° | 120.1° |
| C9 | C10 | H5 | 120.2° | 120.1° |
| C8 | C9 | C11 | 122.5° | 120.1° |
| C9 | C8 | H4 | 119.8° | 120.0° |
| C9 | C11 | N2 | 126.4° | 125.9° |
| C9 | C11 | N | 122.4° | 125.9° |
| N4 | C19 | N3 | 127.8° | 121.8° |
| C19 | N4 | C16 | 115.0° | 120.7° |
| N4 | C19 | H8 | 116.1° | 119.1° |
| C19 | N3 | C18 | 114.9° | 121.0° |
| N3 | C19 | H8 | 116.1° | 119.1° |
| N4 | C16 | N2 | 115.3° | 120.5° |
| N4 | C16 | C17 | 123.2° | 119.0° |
| N3 | C18 | C17 | 123.6° | 119.2° |
| N3 | C18 | H14 | 118.2° | 120.4° |
| N2 | C11 | N | 110.7° | 108.2° |
| C11 | N2 | C16 | 132.4° | 126.6° |
| C11 | N2 | C15 | 106.8° | 106.9° |
| C11 | N | C12 | 106.2° | 109.4° |
| N2 | C16 | C17 | 120.8° | 120.5° |
| C16 | N2 | C15 | 119.9° | 126.6° |
| C16 | C17 | C18 | 115.2° | 118.3° |
| C16 | C17 | H15 | 122.4° | 120.8° |
| N2 | C15 | C12 | 105.6° | 107.2° |
| N2 | C15 | C14 | 143.1° | 143.2° |
| N | C12 | C15 | 110.4° | 108.3° |
| N | C12 | C13 | 140.0° | 142.4° |
| C17 | C18 | H14 | 118.2° | 120.4° |
| C18 | C17 | H15 | 122.4° | 120.9° |
| C12 | C15 | C14 | 111.1° | 109.6° |
| C15 | C12 | C13 | 109.6° | 109.3° |
| C15 | C14 | N1 | 103.5° | 107.4° |
| C15 | C14 | H17 | 110.9° | 109.9° |
| C15 | C14 | H18 | 111.0° | 110.0° |
| C12 | C13 | N1 | 103.2° | 107.5° |
| C12 | C13 | H6 | 111.0° | 109.8° |
| C12 | C13 | H7 | 111.0° | 109.8° |
| C14 | N1 | C13 | 112.0° | 106.2° |
| C14 | N1 | C20 | 121.9° | 126.9° |
| N1 | C14 | H17 | 111.0° | 109.9° |
| N1 | C14 | H18 | 110.9° | 109.8° |
| C13 | N1 | C20 | 126.1° | 126.9° |
| N1 | C13 | H6 | 111.0° | 109.9° |
| N1 | C13 | H7 | 111.0° | 109.8° |
| N1 | C20 | O1 | 121.3° | 120.0° |
| N1 | C20 | C21 | 118.5° | 120.0° |
| O1 | C20 | C21 | 120.1° | 120.0° |
| C20 | C21 | C22 | 110.7° | 109.5° |
| C20 | C21 | H9 | 109.2° | 109.5° |
| C20 | C21 | H10 | 109.2° | 109.5° |
| C22 | C21 | H9 | 109.2° | 109.5° |
| C22 | C21 | H10 | 109.1° | 109.5° |
| C21 | C22 | H11 | 109.5° | 109.5° |
| C21 | C22 | H12 | 109.5° | 109.5° |
| C21 | C22 | H13 | 109.4° | 109.5° |
| H9 | C21 | H10 | 109.5° | 109.5° |
| H11 | C22 | H12 | 109.4° | 109.4° |
| H11 | C22 | H13 | 109.4° | 109.5° |
| H12 | C22 | H13 | 109.5° | 109.4° |
| H6 | C13 | H7 | 109.5° | 110.0° |
| H17 | C14 | H18 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C | H1 | 180.0° | 179.6° |
| C2 | C1 | C | F | 179.6° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C2 | C1 | C | N5 | 1.3° | 0.1° |
| C1 | C2 | C3 | C4 | 2.4° | 0.1° |
| C1 | C2 | C3 | CL | 179.1° | 180.0° |
| C1 | C | F | N5 | 178.5° | 179.9° |
| C | C1 | C2 | C3 | 1.9° | 0.1° |
| C1 | C | N5 | C4 | 1.0° | 0.1° |
| C | C1 | C2 | H2 | 178.1° | 180.0° |
| F | C | N5 | C4 | 179.4° | 180.0° |
| F | C | C1 | H1 | 0.5° | 0.4° |
| C2 | C3 | C4 | N5 | 2.3° | 0.1° |
| C2 | C3 | C4 | CL | 178.4° | 180.0° |
| C2 | C3 | C4 | O | 178.5° | 180.0° |
| C3 | C2 | C1 | H1 | 178.1° | 179.7° |
| C | N5 | C4 | C3 | 1.5° | 0.1° |
| C | N5 | C4 | O | 177.6° | 180.0° |
| N5 | C | C1 | H1 | 178.8° | 179.7° |
| N5 | C4 | C3 | O | 176.2° | 179.9° |
| N5 | C4 | C3 | CL | 179.3° | 180.0° |
| N5 | C4 | O | C5 | 8.0° | 4.8° |
| C3 | C4 | O | C5 | 175.7° | 175.2° |
| C4 | C3 | C2 | H2 | 177.6° | 180.0° |
| CL | C3 | C4 | O | 3.1° | 0.0° |
| CL | C3 | C2 | H2 | 0.9° | 0.0° |
| C4 | O | C5 | C6 | 89.9° | 76.9° |
| C4 | O | C5 | C10 | 103.6° | 103.6° |
| O | C5 | C6 | C10 | 165.6° | 179.5° |
| O | C5 | C6 | C7 | 170.9° | 180.0° |
| O | C5 | C10 | C9 | 174.0° | 179.7° |
| O | C5 | C10 | H5 | 6.0° | 0.3° |
| O | C5 | C6 | H16 | 9.1° | 0.5° |
| C5 | C6 | C7 | H16 | 180.0° | 179.5° |
| C5 | C6 | C7 | C8 | 2.3° | 0.5° |
| C6 | C5 | C10 | C9 | 7.1° | 0.3° |
| C5 | C6 | C7 | H3 | 177.7° | 179.7° |
| C6 | C5 | C10 | H5 | 172.9° | 179.7° |
| C7 | C6 | C5 | C10 | 5.3° | 0.5° |
| C6 | C7 | C8 | H3 | 180.0° | 179.8° |
| C6 | C7 | C8 | C9 | 1.2° | 0.2° |
| C6 | C7 | C8 | H4 | 178.8° | 179.7° |
| C5 | C10 | C9 | H5 | 180.0° | 180.0° |
| C5 | C10 | C9 | C8 | 5.9° | 0.0° |
| C5 | C10 | C9 | C11 | 177.6° | 180.0° |
| C10 | C5 | C6 | H16 | 174.7° | 180.0° |
| C7 | C8 | C9 | C10 | 3.0° | 0.0° |
| C7 | C8 | C9 | H4 | 180.0° | 179.9° |
| C7 | C8 | C9 | C11 | 174.3° | 180.0° |
| C8 | C7 | C6 | H16 | 177.7° | 180.0° |
| C10 | C9 | C8 | C11 | 171.3° | 180.0° |
| C10 | C9 | C11 | N2 | 153.4° | 160.6° |
| C10 | C9 | C11 | N | 35.6° | 19.7° |
| C10 | C9 | C8 | H4 | 177.1° | 180.0° |
| C8 | C9 | C11 | N2 | 35.2° | 19.4° |
| C8 | C9 | C11 | N | 135.8° | 160.2° |
| C9 | C8 | C7 | H3 | 178.8° | 180.0° |
| C8 | C9 | C10 | H5 | 174.2° | 180.0° |
| C9 | C11 | N2 | N | 171.9° | 179.7° |
| C9 | C11 | N2 | C16 | 14.8° | 0.1° |
| C9 | C11 | N2 | C15 | 177.1° | 180.0° |
| C9 | C11 | N | C12 | 176.4° | 180.0° |
| C11 | C9 | C8 | H4 | 5.8° | 0.1° |
| C11 | C9 | C10 | H5 | 2.4° | 0.0° |
| N4 | C19 | N3 | H8 | 180.0° | 179.9° |
| N4 | C19 | N3 | C18 | 2.5° | 0.4° |
| C19 | N4 | C16 | N2 | 176.7° | 180.0° |
| C19 | N4 | C16 | C17 | 6.4° | 0.2° |
| N3 | C19 | N4 | C16 | 1.6° | 0.1° |
| C19 | N3 | C18 | C17 | 2.0° | 0.4° |
| C19 | N3 | C18 | H14 | 178.0° | 179.9° |
| N4 | C16 | N2 | C11 | 37.6° | 52.9° |
| N4 | C16 | N2 | C17 | 170.6° | 179.7° |
| N4 | C16 | N2 | C15 | 129.3° | 127.0° |
| N4 | C16 | C17 | C18 | 6.7° | 0.2° |
| C16 | N4 | C19 | H8 | 178.4° | 180.0° |
| N4 | C16 | C17 | H15 | 173.3° | 179.7° |
| N3 | C18 | C17 | C16 | 2.2° | 0.1° |
| N3 | C18 | C17 | H14 | 180.0° | 179.7° |
| C18 | N3 | C19 | H8 | 177.5° | 179.7° |
| N3 | C18 | C17 | H15 | 177.8° | 180.0° |
| C11 | N2 | C16 | C15 | 166.9° | 179.9° |
| C11 | N2 | C16 | C17 | 151.8° | 127.3° |
| N2 | C11 | N | C12 | 4.1° | 0.3° |
| C11 | N2 | C15 | C12 | 3.9° | 0.2° |
| C11 | N2 | C15 | C14 | 179.4° | 179.8° |
| N | C11 | N2 | C16 | 173.3° | 179.8° |
| N | C11 | N2 | C15 | 5.2° | 0.3° |
| C11 | N | C12 | C15 | 1.6° | 0.2° |
| C11 | N | C12 | C13 | 176.1° | 179.8° |
| N2 | C16 | C17 | C18 | 176.5° | 180.0° |
| C16 | N2 | C15 | C12 | 173.8° | 179.9° |
| C16 | N2 | C15 | C14 | 10.7° | 0.1° |
| N2 | C16 | C17 | H15 | 3.5° | 0.0° |
| C17 | C16 | N2 | C15 | 41.3° | 52.8° |
| C16 | C17 | C18 | H15 | 180.0° | 180.0° |
| C16 | C17 | C18 | H14 | 177.8° | 179.7° |
| N2 | C15 | C12 | N | 1.5° | 0.0° |
| N2 | C15 | C12 | C14 | 177.1° | 180.0° |
| N2 | C15 | C12 | C13 | 179.9° | 180.0° |
| N2 | C15 | C14 | N1 | 173.4° | 180.0° |
| N2 | C15 | C14 | H17 | 54.3° | 60.5° |
| N2 | C15 | C14 | H18 | 67.6° | 60.5° |
| N | C12 | C15 | C13 | 178.4° | 180.0° |
| N | C12 | C15 | C14 | 178.6° | 180.0° |
| N | C12 | C13 | N1 | 175.7° | 180.0° |
| N | C12 | C13 | H6 | 65.3° | 60.4° |
| N | C12 | C13 | H7 | 56.8° | 60.6° |
| C12 | C15 | C14 | N1 | 2.0° | 0.0° |
| C15 | C12 | C13 | N1 | 6.6° | 0.0° |
| C15 | C12 | C13 | H6 | 112.4° | 119.5° |
| C15 | C12 | C13 | H7 | 125.6° | 119.5° |
| C12 | C15 | C14 | H17 | 121.0° | 119.5° |
| C12 | C15 | C14 | H18 | 117.1° | 119.5° |
| C14 | C15 | C12 | C13 | 3.0° | 0.0° |
| C15 | C14 | N1 | H17 | 119.0° | 119.5° |
| C15 | C14 | N1 | H18 | 119.1° | 119.6° |
| C15 | C14 | N1 | C13 | 6.4° | 0.0° |
| C15 | C14 | N1 | C20 | 173.3° | 180.0° |
| C15 | C14 | H17 | H18 | 122.8° | 121.1° |
| C12 | C13 | N1 | C14 | 8.1° | 0.0° |
| C12 | C13 | N1 | H6 | 119.0° | 119.5° |
| C12 | C13 | N1 | H7 | 119.0° | 119.4° |
| C12 | C13 | N1 | C20 | 171.7° | 180.0° |
| C12 | C13 | H6 | H7 | 122.9° | 120.9° |
| C14 | N1 | C13 | C20 | 179.8° | 180.0° |
| C14 | N1 | C20 | O1 | 0.6° | 0.0° |
| C14 | N1 | C20 | C21 | 175.6° | 180.0° |
| C14 | N1 | C13 | H6 | 110.9° | 119.5° |
| C14 | N1 | C13 | H7 | 127.0° | 119.5° |
| N1 | C14 | H17 | H18 | 122.8° | 120.9° |
| C13 | N1 | C20 | O1 | 179.2° | 179.9° |
| C13 | N1 | C20 | C21 | 4.7° | 0.0° |
| N1 | C13 | H6 | H7 | 122.9° | 121.0° |
| C13 | N1 | C14 | H17 | 125.5° | 119.5° |
| C13 | N1 | C14 | H18 | 112.6° | 119.6° |
| N1 | C20 | O1 | C21 | 176.1° | 180.0° |
| N1 | C20 | C21 | C22 | 137.2° | 180.0° |
| N1 | C20 | C21 | H9 | 17.1° | 60.0° |
| N1 | C20 | C21 | H10 | 102.6° | 60.0° |
| C20 | N1 | C13 | H6 | 69.3° | 60.5° |
| C20 | N1 | C13 | H7 | 52.7° | 60.6° |
| C20 | N1 | C14 | H17 | 54.3° | 60.5° |
| C20 | N1 | C14 | H18 | 67.6° | 60.4° |
| O1 | C20 | C21 | C22 | 39.0° | 0.0° |
| O1 | C20 | C21 | H9 | 159.1° | 120.0° |
| O1 | C20 | C21 | H10 | 81.2° | 120.0° |
| C20 | C21 | C22 | H9 | 120.2° | 120.0° |
| C20 | C21 | C22 | H10 | 120.2° | 120.0° |
| C20 | C21 | H9 | H10 | 119.5° | 120.0° |
| C20 | C21 | C22 | H11 | 180.0° | 60.0° |
| C20 | C21 | C22 | H12 | 60.0° | 60.0° |
| C20 | C21 | C22 | H13 | 60.0° | 180.0° |
| C22 | C21 | H9 | H10 | 119.5° | 120.0° |
| C21 | C22 | H11 | H12 | 120.0° | 120.0° |
| C21 | C22 | H11 | H13 | 120.0° | 120.0° |
| C21 | C22 | H12 | H13 | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 1.9° | 0.4° |
| H3 | C7 | C8 | H4 | 1.2° | 0.0° |
| H3 | C7 | C6 | H16 | 2.3° | 0.3° |
| H9 | C21 | C22 | H11 | 59.8° | 180.0° |
| H9 | C21 | C22 | H12 | 179.8° | 60.0° |
| H9 | C21 | C22 | H13 | 60.1° | 60.0° |
| H10 | C21 | C22 | H11 | 59.8° | 60.0° |
| H10 | C21 | C22 | H12 | 60.1° | 180.0° |
| H10 | C21 | C22 | H13 | 179.8° | 60.0° |
| H11 | C22 | H12 | H13 | 120.0° | 120.0° |
| H14 | C18 | C17 | H15 | 2.2° | 0.3° |
