A1IZ9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.38Å | 1.37Å | Aromatic |
| F | C | sing | 1.35Å | 1.35Å | |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.49Å | |
| F1 | C10 | sing | 1.35Å | 1.35Å | |
| C6 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.36Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | N | doub | 1.32Å | 1.33Å | Aromatic |
| N1 | C11 | doub | 1.31Å | 1.32Å | Aromatic |
| N1 | C12 | sing | 1.34Å | 1.38Å | Aromatic |
| C8 | N | sing | 1.33Å | 1.34Å | Aromatic |
| C8 | C11 | sing | 1.48Å | 1.47Å | |
| C11 | N3 | sing | 1.37Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.49Å | |
| C12 | C15 | doub | 1.35Å | 1.37Å | Aromatic |
| C13 | N2 | sing | 1.47Å | 1.46Å | |
| C21 | C22 | sing | 1.53Å | 1.49Å | |
| C21 | C20 | sing | 1.51Å | 1.52Å | |
| N3 | C15 | sing | 1.37Å | 1.39Å | Aromatic |
| N3 | C16 | sing | 1.39Å | 1.44Å | |
| C15 | C14 | sing | 1.51Å | 1.49Å | |
| N2 | C20 | sing | 1.35Å | 1.35Å | |
| N2 | C14 | sing | 1.47Å | 1.45Å | |
| C20 | O | doub | 1.21Å | 1.22Å | |
| C16 | N5 | doub | 1.33Å | 1.33Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| N5 | C19 | sing | 1.32Å | 1.33Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | N4 | doub | 1.32Å | 1.33Å | Aromatic |
| C18 | N4 | sing | 1.32Å | 1.33Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | 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 | |
| C4 | 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 | 118.4° | 120.1° |
| C1 | C2 | C3 | 120.3° | 120.3° |
| C2 | C1 | H1 | 120.8° | 119.9° |
| C1 | C2 | H2 | 119.8° | 119.9° |
| C1 | C | F | 118.3° | 120.0° |
| C1 | C | C5 | 123.2° | 119.8° |
| C | C1 | H1 | 120.8° | 120.0° |
| F | C | C5 | 118.4° | 120.2° |
| C2 | C3 | C4 | 120.4° | 120.2° |
| C3 | C2 | H2 | 119.9° | 119.8° |
| C2 | C3 | H3 | 119.8° | 119.9° |
| C | C5 | C4 | 117.1° | 119.8° |
| C | C5 | C6 | 123.0° | 120.1° |
| C3 | C4 | C5 | 120.6° | 119.9° |
| C4 | C3 | H3 | 119.8° | 119.9° |
| C3 | C4 | H16 | 119.7° | 120.0° |
| C4 | C5 | C6 | 119.5° | 120.1° |
| C5 | C4 | H16 | 119.7° | 120.1° |
| C5 | C6 | C10 | 124.1° | 120.8° |
| C5 | C6 | C7 | 120.1° | 120.9° |
| F1 | C10 | C6 | 119.0° | 120.4° |
| F1 | C10 | C9 | 118.6° | 120.4° |
| C10 | C6 | C7 | 115.6° | 118.3° |
| C6 | C10 | C9 | 122.4° | 119.2° |
| C6 | C7 | C8 | 119.0° | 118.9° |
| C6 | C7 | H4 | 120.5° | 120.5° |
| C10 | C9 | N | 122.1° | 121.0° |
| C10 | C9 | H5 | 118.9° | 119.5° |
| C7 | C8 | N | 123.6° | 120.7° |
| C7 | C8 | C11 | 118.9° | 119.7° |
| C8 | C7 | H4 | 120.5° | 120.5° |
| C9 | N | C8 | 117.1° | 121.9° |
| N | C9 | H5 | 119.0° | 119.5° |
| C11 | N1 | C12 | 106.1° | 109.4° |
| N1 | C11 | C8 | 122.8° | 125.8° |
| N1 | C11 | N3 | 110.7° | 108.3° |
| N1 | C12 | C13 | 140.0° | 142.5° |
| N1 | C12 | C15 | 110.6° | 108.3° |
| N | C8 | C11 | 117.4° | 119.7° |
| C8 | C11 | N3 | 126.3° | 125.9° |
| C11 | N3 | C15 | 107.0° | 106.8° |
| C11 | N3 | C16 | 130.2° | 126.6° |
| C13 | C12 | C15 | 109.4° | 109.3° |
| C12 | C13 | N2 | 104.2° | 107.5° |
| C12 | C13 | H6 | 110.8° | 109.8° |
| C12 | C13 | H7 | 110.8° | 109.9° |
| C12 | C15 | N3 | 105.6° | 107.2° |
| C12 | C15 | C14 | 111.4° | 109.6° |
| C13 | N2 | C20 | 126.0° | 126.9° |
| C13 | N2 | C14 | 111.6° | 106.2° |
| N2 | C13 | H6 | 110.8° | 109.8° |
| N2 | C13 | H7 | 110.8° | 109.9° |
| C22 | C21 | C20 | 112.3° | 109.5° |
| C22 | C21 | H9 | 108.8° | 109.5° |
| C22 | C21 | H10 | 108.8° | 109.5° |
| C21 | C22 | H11 | 109.5° | 109.4° |
| C21 | C22 | H12 | 109.5° | 109.5° |
| C21 | C22 | H13 | 109.4° | 109.5° |
| C21 | C20 | N2 | 117.1° | 120.0° |
| C21 | C20 | O | 121.3° | 120.0° |
| C20 | C21 | H9 | 108.8° | 109.4° |
| C20 | C21 | H10 | 108.8° | 109.5° |
| C15 | N3 | C16 | 122.8° | 126.6° |
| N3 | C15 | C14 | 143.0° | 143.2° |
| N3 | C16 | N5 | 116.1° | 120.5° |
| N3 | C16 | C17 | 120.4° | 120.6° |
| C15 | C14 | N2 | 103.2° | 107.4° |
| C15 | C14 | H17 | 111.0° | 109.9° |
| C15 | C14 | H18 | 111.0° | 109.9° |
| C20 | N2 | C14 | 122.3° | 126.9° |
| N2 | C20 | O | 121.6° | 120.0° |
| N2 | C14 | H17 | 111.0° | 109.8° |
| N2 | C14 | H18 | 111.0° | 110.0° |
| N5 | C16 | C17 | 123.3° | 118.9° |
| C16 | N5 | C19 | 115.0° | 120.7° |
| C16 | C17 | C18 | 115.4° | 118.4° |
| C16 | C17 | H15 | 122.3° | 120.8° |
| N5 | C19 | N4 | 127.8° | 121.8° |
| N5 | C19 | H8 | 116.1° | 119.1° |
| C17 | C18 | N4 | 123.6° | 119.2° |
| C17 | C18 | H14 | 118.2° | 120.4° |
| C18 | C17 | H15 | 122.3° | 120.9° |
| C19 | N4 | C18 | 114.9° | 121.0° |
| N4 | C19 | H8 | 116.1° | 119.1° |
| N4 | C18 | H14 | 118.2° | 120.4° |
| H9 | C21 | H10 | 109.5° | 109.5° |
| H11 | C22 | H12 | 109.4° | 109.5° |
| H11 | C22 | H13 | 109.5° | 109.5° |
| H12 | C22 | H13 | 109.5° | 109.5° |
| H6 | C13 | H7 | 109.5° | 110.0° |
| H17 | C14 | H18 | 109.5° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C | H1 | 180.0° | 179.8° |
| C2 | C1 | C | F | 174.9° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C2 | C1 | C | C5 | 1.3° | 0.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C1 | C | F | C5 | 176.3° | 180.0° |
| C | C1 | C2 | C3 | 1.3° | 0.0° |
| C1 | C | C5 | C4 | 0.3° | 0.0° |
| C1 | C | C5 | C6 | 172.6° | 180.0° |
| C | C1 | C2 | H2 | 178.7° | 180.0° |
| F | C | C5 | C4 | 176.4° | 180.0° |
| F | C | C5 | C6 | 3.5° | 0.0° |
| F | C | C1 | H1 | 5.1° | 0.2° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.8° | 0.0° |
| C3 | C2 | C1 | H1 | 178.7° | 179.7° |
| C2 | C3 | C4 | H16 | 178.2° | 180.0° |
| C | C5 | C4 | C3 | 1.8° | 0.0° |
| C | C5 | C4 | C6 | 173.2° | 180.0° |
| C | C5 | C6 | C10 | 69.9° | 65.0° |
| C | C5 | C6 | C7 | 115.6° | 114.5° |
| C5 | C | C1 | H1 | 178.8° | 179.7° |
| C | C5 | C4 | H16 | 178.2° | 180.0° |
| C3 | C4 | C5 | H16 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 171.4° | 180.0° |
| C4 | C3 | C2 | H2 | 179.8° | 180.0° |
| C4 | C5 | C6 | C10 | 102.9° | 115.0° |
| C4 | C5 | C6 | C7 | 71.7° | 65.5° |
| C5 | C4 | C3 | H3 | 178.2° | 180.0° |
| C5 | C6 | C10 | F1 | 5.5° | 0.8° |
| C5 | C6 | C10 | C7 | 174.8° | 179.5° |
| C5 | C6 | C10 | C9 | 172.2° | 180.0° |
| C5 | C6 | C7 | C8 | 173.2° | 179.5° |
| C5 | C6 | C7 | H4 | 6.8° | 0.2° |
| C6 | C5 | C4 | H16 | 8.6° | 0.1° |
| F1 | C10 | C6 | C9 | 177.7° | 179.2° |
| F1 | C10 | C6 | C7 | 179.7° | 179.7° |
| F1 | C10 | C9 | N | 178.6° | 180.0° |
| F1 | C10 | C9 | H5 | 1.4° | 0.5° |
| C10 | C6 | C7 | C8 | 1.8° | 0.0° |
| C6 | C10 | C9 | N | 0.9° | 0.7° |
| C10 | C6 | C7 | H4 | 178.2° | 179.7° |
| C6 | C10 | C9 | H5 | 179.1° | 179.7° |
| C7 | C6 | C10 | C9 | 2.6° | 0.5° |
| C6 | C7 | C8 | H4 | 180.0° | 179.7° |
| C6 | C7 | C8 | N | 0.8° | 0.3° |
| C6 | C7 | C8 | C11 | 176.0° | 179.8° |
| C10 | C9 | N | H5 | 180.0° | 179.5° |
| C10 | C9 | N | C8 | 1.7° | 0.5° |
| C7 | C8 | N | C9 | 2.6° | 0.1° |
| C7 | C8 | C11 | N1 | 47.7° | 6.2° |
| C7 | C8 | N | C11 | 176.8° | 179.9° |
| C7 | C8 | C11 | N3 | 137.6° | 174.2° |
| C9 | N | C8 | C11 | 174.2° | 180.0° |
| N1 | C11 | C8 | N | 129.3° | 173.9° |
| N1 | C11 | C8 | N3 | 174.7° | 179.7° |
| C11 | N1 | C12 | C13 | 179.3° | 179.9° |
| C11 | N1 | C12 | C15 | 0.2° | 0.2° |
| N1 | C11 | N3 | C15 | 1.3° | 0.2° |
| N1 | C11 | N3 | C16 | 177.2° | 179.7° |
| C12 | N1 | C11 | C8 | 174.5° | 180.0° |
| C12 | N1 | C11 | N3 | 1.0° | 0.2° |
| N1 | C12 | C13 | C15 | 179.1° | 179.9° |
| N1 | C12 | C13 | N2 | 177.0° | 180.0° |
| N1 | C12 | C15 | N3 | 0.6° | 0.0° |
| N1 | C12 | C15 | C14 | 178.7° | 180.0° |
| N1 | C12 | C13 | H6 | 63.8° | 60.6° |
| N1 | C12 | C13 | H7 | 57.9° | 60.5° |
| N | C8 | C11 | N3 | 45.4° | 5.8° |
| N | C8 | C7 | H4 | 179.2° | 180.0° |
| C8 | N | C9 | H5 | 178.2° | 180.0° |
| C8 | C11 | N3 | C15 | 173.9° | 179.9° |
| C8 | C11 | N3 | C16 | 7.5° | 0.0° |
| C11 | C8 | C7 | H4 | 4.0° | 0.1° |
| C11 | N3 | C15 | C12 | 1.1° | 0.1° |
| C11 | N3 | C15 | C16 | 178.7° | 179.9° |
| C11 | N3 | C15 | C14 | 177.7° | 179.8° |
| C11 | N3 | C16 | N5 | 40.8° | 54.8° |
| C11 | N3 | C16 | C17 | 144.4° | 125.4° |
| C12 | C13 | N2 | H6 | 119.2° | 119.4° |
| C12 | C13 | N2 | H7 | 119.2° | 119.5° |
| C13 | C12 | C15 | N3 | 178.8° | 180.0° |
| C13 | C12 | C15 | C14 | 2.0° | 0.1° |
| C12 | C13 | N2 | C20 | 174.5° | 180.0° |
| C12 | C13 | N2 | C14 | 4.5° | 0.0° |
| C12 | C13 | H6 | H7 | 122.4° | 121.0° |
| C15 | C12 | C13 | N2 | 3.9° | 0.1° |
| C12 | C15 | N3 | C14 | 178.8° | 179.9° |
| C12 | C15 | N3 | C16 | 177.6° | 179.8° |
| C12 | C15 | C14 | N2 | 0.8° | 0.1° |
| C15 | C12 | C13 | H6 | 115.3° | 119.5° |
| C15 | C12 | C13 | H7 | 123.1° | 119.5° |
| C12 | C15 | C14 | H17 | 119.7° | 119.5° |
| C12 | C15 | C14 | H18 | 118.2° | 119.6° |
| C13 | N2 | C20 | C21 | 1.1° | 0.0° |
| C13 | N2 | C14 | C15 | 3.3° | 0.0° |
| C13 | N2 | C20 | C14 | 178.9° | 180.0° |
| C13 | N2 | C20 | O | 179.9° | 180.0° |
| N2 | C13 | H6 | H7 | 122.4° | 121.0° |
| C13 | N2 | C14 | H17 | 122.3° | 119.4° |
| C13 | N2 | C14 | H18 | 115.6° | 119.5° |
| C22 | C21 | C20 | H9 | 120.4° | 120.0° |
| C22 | C21 | C20 | H10 | 120.4° | 120.0° |
| C22 | C21 | C20 | N2 | 143.7° | 180.0° |
| C22 | C21 | C20 | O | 35.3° | 0.0° |
| C22 | C21 | H9 | H10 | 118.7° | 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° |
| C21 | C20 | N2 | O | 179.0° | 180.0° |
| C21 | C20 | N2 | C14 | 180.0° | 180.0° |
| C20 | C21 | H9 | H10 | 118.7° | 120.0° |
| C20 | C21 | C22 | H11 | 180.0° | 180.0° |
| C20 | C21 | C22 | H12 | 60.0° | 60.0° |
| C20 | C21 | C22 | H13 | 60.0° | 60.0° |
| N3 | C15 | C14 | N2 | 178.0° | 179.9° |
| C15 | N3 | C16 | N5 | 137.5° | 125.3° |
| C15 | N3 | C16 | C17 | 37.3° | 54.5° |
| N3 | C15 | C14 | H17 | 59.0° | 60.7° |
| N3 | C15 | C14 | H18 | 63.0° | 60.3° |
| C16 | N3 | C15 | C14 | 3.7° | 0.3° |
| N3 | C16 | N5 | C17 | 174.6° | 179.8° |
| N3 | C16 | N5 | C19 | 172.5° | 179.7° |
| N3 | C16 | C17 | C18 | 172.7° | 179.7° |
| N3 | C16 | C17 | H15 | 7.3° | 0.2° |
| C15 | C14 | N2 | C20 | 175.7° | 180.0° |
| C15 | C14 | N2 | H17 | 119.0° | 119.4° |
| C15 | C14 | N2 | H18 | 119.0° | 119.5° |
| C15 | C14 | H17 | H18 | 122.9° | 121.0° |
| N2 | C20 | C21 | H9 | 95.9° | 60.0° |
| N2 | C20 | C21 | H10 | 23.3° | 60.0° |
| C20 | N2 | C13 | H6 | 66.3° | 60.5° |
| C20 | N2 | C13 | H7 | 55.3° | 60.5° |
| C20 | N2 | C14 | H17 | 56.7° | 60.6° |
| C20 | N2 | C14 | H18 | 65.3° | 60.5° |
| C14 | N2 | C20 | O | 1.0° | 0.0° |
| C14 | N2 | C13 | H6 | 114.7° | 119.5° |
| C14 | N2 | C13 | H7 | 123.7° | 119.5° |
| N2 | C14 | H17 | H18 | 122.9° | 121.1° |
| O | C20 | C21 | H9 | 85.1° | 120.0° |
| O | C20 | C21 | H10 | 155.8° | 120.0° |
| N5 | C16 | C17 | C18 | 1.7° | 0.1° |
| C16 | N5 | C19 | N4 | 1.4° | 0.1° |
| C16 | N5 | C19 | H8 | 178.6° | 180.0° |
| N5 | C16 | C17 | H15 | 178.3° | 180.0° |
| C17 | C16 | N5 | C19 | 2.1° | 0.1° |
| C16 | C17 | C18 | H15 | 180.0° | 179.9° |
| C16 | C17 | C18 | N4 | 0.4° | 0.1° |
| C16 | C17 | C18 | H14 | 179.6° | 180.0° |
| N5 | C19 | N4 | H8 | 180.0° | 179.9° |
| N5 | C19 | N4 | C18 | 0.2° | 0.1° |
| C17 | C18 | N4 | C19 | 0.3° | 0.1° |
| C17 | C18 | N4 | H14 | 180.0° | 179.9° |
| C19 | N4 | C18 | H14 | 179.7° | 180.0° |
| C18 | N4 | C19 | H8 | 179.8° | 180.0° |
| N4 | C18 | C17 | H15 | 179.6° | 180.0° |
| H1 | C1 | C2 | H2 | 1.2° | 0.3° |
| H2 | C2 | C3 | H3 | 0.2° | 0.0° |
| H3 | C3 | C4 | H16 | 1.8° | 0.0° |
| H9 | C21 | C22 | H11 | 59.5° | 60.0° |
| H9 | C21 | C22 | H12 | 60.4° | 180.0° |
| H9 | C21 | C22 | H13 | 179.6° | 60.0° |
| H10 | C21 | C22 | H11 | 59.6° | 60.0° |
| H10 | C21 | C22 | H12 | 179.6° | 60.0° |
| H10 | C21 | C22 | H13 | 60.4° | 180.0° |
| H11 | C22 | H12 | H13 | 120.0° | 120.0° |
| H14 | C18 | C17 | H15 | 0.4° | 0.1° |
