A1IUK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C4 | sing | 1.40Å | 1.35Å | |
| C4 | F | sing | 1.40Å | 1.35Å | |
| C4 | N1 | sing | 1.46Å | 1.48Å | |
| N1 | C1 | sing | 1.35Å | 1.35Å | Aromatic |
| N1 | N | sing | 1.40Å | 1.37Å | Aromatic |
| C | C1 | sing | 1.51Å | 1.49Å | |
| C1 | C2 | doub | 1.36Å | 1.37Å | Aromatic |
| N | C3 | doub | 1.31Å | 1.32Å | Aromatic |
| F3 | C10 | sing | 1.35Å | 1.35Å | |
| C2 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| C2 | C5 | sing | 1.49Å | 1.49Å | |
| C10 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | F2 | sing | 1.35Å | 1.35Å | |
| C7 | C11 | sing | 1.48Å | 1.47Å | |
| C19 | N6 | doub | 1.32Å | 1.34Å | Aromatic |
| C19 | N5 | sing | 1.32Å | 1.33Å | Aromatic |
| N6 | C16 | sing | 1.33Å | 1.33Å | Aromatic |
| N5 | C18 | doub | 1.32Å | 1.33Å | Aromatic |
| C11 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C11 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
| C16 | N4 | sing | 1.39Å | 1.45Å | |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| N4 | C15 | sing | 1.37Å | 1.40Å | Aromatic |
| N2 | C12 | sing | 1.34Å | 1.36Å | Aromatic |
| C12 | C15 | doub | 1.34Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.44Å | |
| C15 | C14 | sing | 1.51Å | 1.50Å | |
| C13 | N3 | sing | 1.47Å | 1.45Å | |
| C14 | N3 | sing | 1.47Å | 1.46Å | |
| N3 | C20 | sing | 1.35Å | 1.35Å | |
| C20 | O | doub | 1.21Å | 1.23Å | |
| C20 | C21 | sing | 1.51Å | 1.49Å | |
| C21 | C22 | sing | 1.53Å | 1.51Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C4 | F | 109.0° | 109.5° |
| F1 | C4 | N1 | 111.5° | 109.4° |
| F1 | C4 | H2 | 110.2° | 109.4° |
| F | C4 | N1 | 107.7° | 109.5° |
| F | C4 | H2 | 110.2° | 109.5° |
| C4 | N1 | C1 | 120.6° | 125.9° |
| C4 | N1 | N | 127.1° | 125.9° |
| N1 | C4 | H2 | 108.3° | 109.5° |
| C1 | N1 | N | 112.3° | 108.2° |
| N1 | C1 | C | 124.5° | 126.2° |
| N1 | C1 | C2 | 106.6° | 107.6° |
| N1 | N | C3 | 104.0° | 108.5° |
| C | C1 | C2 | 128.7° | 126.2° |
| C1 | C | H17 | 109.5° | 109.4° |
| C1 | C | H18 | 109.5° | 109.5° |
| C1 | C | H19 | 109.5° | 109.4° |
| C1 | C2 | C3 | 104.8° | 107.6° |
| C1 | C2 | C5 | 125.4° | 126.2° |
| N | C3 | C2 | 112.4° | 108.1° |
| N | C3 | H1 | 123.8° | 125.9° |
| F3 | C10 | C5 | 118.6° | 119.9° |
| F3 | C10 | C9 | 118.1° | 119.9° |
| C3 | C2 | C5 | 129.8° | 126.2° |
| C2 | C3 | H1 | 123.8° | 126.0° |
| C2 | C5 | C10 | 123.0° | 120.0° |
| C2 | C5 | C6 | 119.7° | 120.0° |
| C5 | C10 | C9 | 123.3° | 120.1° |
| C10 | C5 | C6 | 117.3° | 120.0° |
| C10 | C9 | C8 | 117.1° | 120.2° |
| C10 | C9 | H4 | 121.5° | 119.9° |
| C5 | C6 | C7 | 121.8° | 119.7° |
| C5 | C6 | H3 | 119.1° | 120.2° |
| C9 | C8 | C7 | 123.3° | 120.1° |
| C9 | C8 | F2 | 117.9° | 119.9° |
| C8 | C9 | H4 | 121.4° | 119.9° |
| C6 | C7 | C8 | 117.2° | 119.9° |
| C6 | C7 | C11 | 119.9° | 120.1° |
| C7 | C6 | H3 | 119.1° | 120.1° |
| C7 | C8 | F2 | 118.8° | 120.0° |
| C8 | C7 | C11 | 122.9° | 120.1° |
| C7 | C11 | N4 | 129.6° | 125.9° |
| C7 | C11 | N2 | 119.1° | 125.8° |
| N6 | C19 | N5 | 127.9° | 121.8° |
| C19 | N6 | C16 | 115.1° | 120.7° |
| N6 | C19 | H14 | 116.1° | 119.1° |
| C19 | N5 | C18 | 114.8° | 120.9° |
| N5 | C19 | H14 | 116.1° | 119.1° |
| N6 | C16 | N4 | 116.7° | 120.5° |
| N6 | C16 | C17 | 122.8° | 119.0° |
| N5 | C18 | C17 | 123.7° | 119.2° |
| N5 | C18 | H15 | 118.2° | 120.4° |
| N4 | C11 | N2 | 111.1° | 108.2° |
| C11 | N4 | C16 | 129.0° | 126.6° |
| C11 | N4 | C15 | 105.9° | 106.9° |
| C11 | N2 | C12 | 106.4° | 109.4° |
| N4 | C16 | C17 | 120.2° | 120.5° |
| C16 | N4 | C15 | 125.0° | 126.6° |
| C16 | C17 | C18 | 115.7° | 118.3° |
| C16 | C17 | H16 | 122.2° | 120.9° |
| C17 | C18 | H15 | 118.2° | 120.4° |
| C18 | C17 | H16 | 122.1° | 120.8° |
| N4 | C15 | C12 | 105.4° | 107.2° |
| N4 | C15 | C14 | 146.0° | 143.2° |
| N2 | C12 | C15 | 111.2° | 108.3° |
| N2 | C12 | C13 | 136.2° | 142.4° |
| C15 | C12 | C13 | 112.5° | 109.3° |
| C12 | C15 | C14 | 108.6° | 109.6° |
| C12 | C13 | N3 | 102.8° | 107.5° |
| C12 | C13 | H10 | 111.1° | 109.8° |
| C12 | C13 | H11 | 111.1° | 109.9° |
| C15 | C14 | N3 | 102.7° | 107.4° |
| C15 | C14 | H12 | 111.1° | 109.9° |
| C15 | C14 | H13 | 111.1° | 110.0° |
| C13 | N3 | C14 | 111.2° | 106.2° |
| C13 | N3 | C20 | 121.3° | 126.9° |
| N3 | C13 | H10 | 111.1° | 109.9° |
| N3 | C13 | H11 | 111.1° | 109.9° |
| C14 | N3 | C20 | 127.4° | 126.9° |
| N3 | C14 | H12 | 111.1° | 109.8° |
| N3 | C14 | H13 | 111.1° | 109.8° |
| N3 | C20 | O | 121.8° | 120.0° |
| N3 | C20 | C21 | 118.6° | 120.0° |
| O | C20 | C21 | 119.5° | 119.9° |
| C20 | C21 | C22 | 109.1° | 109.5° |
| C20 | C21 | H5 | 109.6° | 109.5° |
| C20 | C21 | H6 | 109.6° | 109.5° |
| C22 | C21 | H5 | 109.5° | 109.5° |
| C22 | C21 | H6 | 109.5° | 109.4° |
| C21 | C22 | H7 | 109.5° | 109.5° |
| C21 | C22 | H8 | 109.5° | 109.5° |
| C21 | C22 | H9 | 109.4° | 109.4° |
| H5 | C21 | H6 | 109.5° | 109.5° |
| H7 | C22 | H8 | 109.4° | 109.5° |
| H7 | C22 | H9 | 109.5° | 109.4° |
| H8 | C22 | H9 | 109.5° | 109.5° |
| H10 | C13 | H11 | 109.4° | 109.9° |
| H12 | C14 | H13 | 109.5° | 109.8° |
| H17 | C | H18 | 109.4° | 109.5° |
| H17 | C | H19 | 109.5° | 109.5° |
| H18 | C | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C4 | F | N1 | 121.1° | 120.0° |
| F1 | C4 | F | H2 | 121.0° | 119.9° |
| F1 | C4 | N1 | H2 | 121.4° | 120.0° |
| F1 | C4 | N1 | C1 | 133.0° | 30.0° |
| F1 | C4 | N1 | N | 47.7° | 150.0° |
| F | C4 | N1 | H2 | 119.1° | 120.1° |
| F | C4 | N1 | C1 | 107.5° | 150.0° |
| F | C4 | N1 | N | 71.8° | 30.0° |
| C4 | N1 | C1 | N | 179.4° | 180.0° |
| C4 | N1 | C1 | C | 4.7° | 0.0° |
| C4 | N1 | C1 | C2 | 179.7° | 180.0° |
| C4 | N1 | N | C3 | 179.9° | 179.8° |
| N1 | C1 | C | C2 | 174.5° | 179.9° |
| C1 | N1 | N | C3 | 0.5° | 0.2° |
| N1 | C1 | C2 | C3 | 0.8° | 0.2° |
| N1 | C1 | C2 | C5 | 179.8° | 179.9° |
| C1 | N1 | C4 | H2 | 11.6° | 89.9° |
| N1 | C1 | C | H17 | 87.5° | 90.0° |
| N1 | C1 | C | H18 | 152.5° | 149.9° |
| N1 | C1 | C | H19 | 32.5° | 30.0° |
| N | N1 | C1 | C | 174.7° | 180.0° |
| N | N1 | C1 | C2 | 0.9° | 0.0° |
| N1 | N | C3 | C2 | 0.1° | 0.3° |
| N1 | N | C3 | H1 | 179.9° | 179.9° |
| N | N1 | C4 | H2 | 169.0° | 90.1° |
| C | C1 | C2 | C3 | 174.5° | 179.9° |
| C | C1 | C2 | C5 | 4.9° | 0.1° |
| C1 | C | H17 | H18 | 120.0° | 120.0° |
| C1 | C | H17 | H19 | 120.0° | 120.0° |
| C1 | C | H18 | H19 | 120.0° | 119.9° |
| C1 | C2 | C3 | N | 0.6° | 0.3° |
| C1 | C2 | C3 | C5 | 179.3° | 180.0° |
| C1 | C2 | C5 | C10 | 71.9° | 64.7° |
| C1 | C2 | C5 | C6 | 105.8° | 115.1° |
| C1 | C2 | C3 | H1 | 179.4° | 180.0° |
| C2 | C1 | C | H17 | 87.0° | 90.1° |
| C2 | C1 | C | H18 | 32.9° | 30.0° |
| C2 | C1 | C | H19 | 152.9° | 149.9° |
| N | C3 | C2 | H1 | 180.0° | 179.7° |
| N | C3 | C2 | C5 | 179.9° | 179.8° |
| F3 | C10 | C5 | C2 | 1.5° | 0.3° |
| F3 | C10 | C5 | C9 | 177.7° | 180.0° |
| F3 | C10 | C5 | C6 | 176.2° | 180.0° |
| F3 | C10 | C9 | C8 | 176.2° | 180.0° |
| F3 | C10 | C9 | H4 | 3.9° | 0.0° |
| C3 | C2 | C5 | C10 | 108.9° | 115.3° |
| C3 | C2 | C5 | C6 | 73.4° | 65.0° |
| C2 | C5 | C10 | C6 | 177.7° | 179.7° |
| C2 | C5 | C10 | C9 | 179.2° | 179.7° |
| C2 | C5 | C6 | C7 | 177.2° | 179.7° |
| C5 | C2 | C3 | H1 | 0.1° | 0.1° |
| C2 | C5 | C6 | H3 | 2.8° | 0.3° |
| C5 | C10 | C9 | C8 | 1.5° | 0.0° |
| C10 | C5 | C6 | C7 | 0.6° | 0.0° |
| C10 | C5 | C6 | H3 | 179.4° | 180.0° |
| C5 | C10 | C9 | H4 | 178.4° | 180.0° |
| C9 | C10 | C5 | C6 | 1.5° | 0.0° |
| C10 | C9 | C8 | H4 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.5° | 0.0° |
| C10 | C9 | C8 | F2 | 178.6° | 180.0° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 2.5° | 0.0° |
| C5 | C6 | C7 | C11 | 179.2° | 180.0° |
| C9 | C8 | C7 | C6 | 2.4° | 0.0° |
| C9 | C8 | C7 | F2 | 179.1° | 180.0° |
| C9 | C8 | C7 | C11 | 179.3° | 180.0° |
| C6 | C7 | C8 | C11 | 178.3° | 180.0° |
| C6 | C7 | C8 | F2 | 176.6° | 180.0° |
| C6 | C7 | C11 | N4 | 139.1° | 47.3° |
| C6 | C7 | C11 | N2 | 46.9° | 132.3° |
| C8 | C7 | C11 | N4 | 42.6° | 132.7° |
| C8 | C7 | C11 | N2 | 131.3° | 47.7° |
| C8 | C7 | C6 | H3 | 177.5° | 180.0° |
| C7 | C8 | C9 | H4 | 179.5° | 180.0° |
| F2 | C8 | C7 | C11 | 1.7° | 0.0° |
| F2 | C8 | C9 | H4 | 1.4° | 0.0° |
| C7 | C11 | N4 | N2 | 174.4° | 179.7° |
| C7 | C11 | N4 | C16 | 11.4° | 0.1° |
| C7 | C11 | N4 | C15 | 171.9° | 180.0° |
| C7 | C11 | N2 | C12 | 172.1° | 180.0° |
| C11 | C7 | C6 | H3 | 0.8° | 0.0° |
| N6 | C19 | N5 | H14 | 180.0° | 179.9° |
| N6 | C19 | N5 | C18 | 0.4° | 0.0° |
| C19 | N6 | C16 | N4 | 171.7° | 180.0° |
| C19 | N6 | C16 | C17 | 1.8° | 0.3° |
| N5 | C19 | N6 | C16 | 0.8° | 0.0° |
| C19 | N5 | C18 | C17 | 0.7° | 0.3° |
| C19 | N5 | C18 | H15 | 179.3° | 179.9° |
| N6 | C16 | N4 | C11 | 34.3° | 47.3° |
| N6 | C16 | N4 | C17 | 173.7° | 179.8° |
| N6 | C16 | C17 | C18 | 1.6° | 0.5° |
| N6 | C16 | N4 | C15 | 141.8° | 132.5° |
| C16 | N6 | C19 | H14 | 179.2° | 180.0° |
| N6 | C16 | C17 | H16 | 178.5° | 179.7° |
| N5 | C18 | C17 | C16 | 0.2° | 0.5° |
| N5 | C18 | C17 | H15 | 180.0° | 179.8° |
| C18 | N5 | C19 | H14 | 179.6° | 180.0° |
| N5 | C18 | C17 | H16 | 179.8° | 179.7° |
| C11 | N4 | C16 | C15 | 176.1° | 179.9° |
| C11 | N4 | C16 | C17 | 152.0° | 132.9° |
| N4 | C11 | N2 | C12 | 3.0° | 0.3° |
| C11 | N4 | C15 | C12 | 0.9° | 0.2° |
| C11 | N4 | C15 | C14 | 179.3° | 179.8° |
| N2 | C11 | N4 | C16 | 174.2° | 179.8° |
| N2 | C11 | N4 | C15 | 2.4° | 0.3° |
| C11 | N2 | C12 | C15 | 2.4° | 0.2° |
| C11 | N2 | C12 | C13 | 172.4° | 179.9° |
| N4 | C16 | C17 | C18 | 171.7° | 179.7° |
| C16 | N4 | C15 | C12 | 176.0° | 179.9° |
| C16 | N4 | C15 | C14 | 2.5° | 0.1° |
| N4 | C16 | C17 | H16 | 8.2° | 0.0° |
| C16 | C17 | C18 | H16 | 180.0° | 179.8° |
| C17 | C16 | N4 | C15 | 31.9° | 47.2° |
| C16 | C17 | C18 | H15 | 179.8° | 179.7° |
| N4 | C15 | C12 | N2 | 0.9° | 0.0° |
| N4 | C15 | C12 | C14 | 179.1° | 180.0° |
| N4 | C15 | C12 | C13 | 175.2° | 180.0° |
| N4 | C15 | C14 | N3 | 174.6° | 180.0° |
| N4 | C15 | C14 | H12 | 66.5° | 60.6° |
| N4 | C15 | C14 | H13 | 55.7° | 60.4° |
| N2 | C12 | C15 | C13 | 176.1° | 180.0° |
| N2 | C12 | C15 | C14 | 178.2° | 180.0° |
| N2 | C12 | C13 | N3 | 172.6° | 180.0° |
| N2 | C12 | C13 | H10 | 53.6° | 60.5° |
| N2 | C12 | C13 | H11 | 68.5° | 60.5° |
| C15 | C12 | C13 | N3 | 12.7° | 0.0° |
| C12 | C15 | C14 | N3 | 3.8° | 0.0° |
| C15 | C12 | C13 | H10 | 131.6° | 119.5° |
| C15 | C12 | C13 | H11 | 106.3° | 119.5° |
| C12 | C15 | C14 | H12 | 115.1° | 119.4° |
| C12 | C15 | C14 | H13 | 122.7° | 119.5° |
| C13 | C12 | C15 | C14 | 5.7° | 0.0° |
| C12 | C13 | N3 | H10 | 118.9° | 119.4° |
| C12 | C13 | N3 | H11 | 119.0° | 119.5° |
| C12 | C13 | N3 | C14 | 15.1° | 0.0° |
| C12 | C13 | N3 | C20 | 164.9° | 179.9° |
| C12 | C13 | H10 | H11 | 123.1° | 121.0° |
| C15 | C14 | N3 | C13 | 12.0° | 0.0° |
| C15 | C14 | N3 | H12 | 118.9° | 119.5° |
| C15 | C14 | N3 | H13 | 118.9° | 119.6° |
| C15 | C14 | N3 | C20 | 168.0° | 180.0° |
| C15 | C14 | H12 | H13 | 123.1° | 121.1° |
| C13 | N3 | C14 | C20 | 180.0° | 180.0° |
| C13 | N3 | C20 | O | 3.8° | 180.0° |
| C13 | N3 | C20 | C21 | 174.7° | 0.0° |
| N3 | C13 | H10 | H11 | 123.1° | 121.1° |
| C13 | N3 | C14 | H12 | 106.9° | 119.5° |
| C13 | N3 | C14 | H13 | 130.9° | 119.6° |
| C14 | N3 | C20 | O | 176.2° | 0.0° |
| C14 | N3 | C20 | C21 | 5.3° | 180.0° |
| C14 | N3 | C13 | H10 | 134.1° | 119.4° |
| C14 | N3 | C13 | H11 | 103.8° | 119.5° |
| N3 | C14 | H12 | H13 | 123.2° | 120.9° |
| N3 | C20 | O | C21 | 178.6° | 180.0° |
| N3 | C20 | C21 | C22 | 169.7° | 180.0° |
| N3 | C20 | C21 | H5 | 70.3° | 60.0° |
| N3 | C20 | C21 | H6 | 49.8° | 60.0° |
| C20 | N3 | C13 | H10 | 45.9° | 60.6° |
| C20 | N3 | C13 | H11 | 76.2° | 60.5° |
| C20 | N3 | C14 | H12 | 73.1° | 60.5° |
| C20 | N3 | C14 | H13 | 49.1° | 60.4° |
| O | C20 | C21 | C22 | 8.9° | 0.0° |
| O | C20 | C21 | H5 | 111.1° | 120.0° |
| O | C20 | C21 | H6 | 128.8° | 120.0° |
| C20 | C21 | C22 | H5 | 119.9° | 120.0° |
| C20 | C21 | C22 | H6 | 119.9° | 120.0° |
| C20 | C21 | H5 | H6 | 120.2° | 120.0° |
| C20 | C21 | C22 | H7 | 180.0° | 179.9° |
| C20 | C21 | C22 | H8 | 60.0° | 60.0° |
| C20 | C21 | C22 | H9 | 60.0° | 60.0° |
| C22 | C21 | H5 | H6 | 120.1° | 120.0° |
| C21 | C22 | H7 | H8 | 120.0° | 120.0° |
| C21 | C22 | H7 | H9 | 120.0° | 119.9° |
| C21 | C22 | H8 | H9 | 120.0° | 120.0° |
| H5 | C21 | C22 | H7 | 60.1° | 59.9° |
| H5 | C21 | C22 | H8 | 179.9° | 180.0° |
| H5 | C21 | C22 | H9 | 60.0° | 60.0° |
| H6 | C21 | C22 | H7 | 60.1° | 60.0° |
| H6 | C21 | C22 | H8 | 59.9° | 60.0° |
| H6 | C21 | C22 | H9 | 179.9° | 180.0° |
| H7 | C22 | H8 | H9 | 120.0° | 120.0° |
| H15 | C18 | C17 | H16 | 0.2° | 0.1° |
| H17 | C | H18 | H19 | 120.0° | 120.1° |
