A1AVK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C8 | doub | 1.22Å | 1.23Å | |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.47Å | 1.48Å | |
| C8 | N1 | sing | 1.35Å | 1.35Å | |
| C9 | C14 | sing | 1.41Å | 1.48Å | Aromatic |
| C12 | C13 | sing | 1.37Å | 1.42Å | Aromatic |
| N1 | C7 | sing | 1.37Å | 1.34Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C14 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C6 | sing | 1.46Å | 1.51Å | |
| C7 | C6 | doub | 1.34Å | 1.40Å | |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C1 | C3 | sing | 1.53Å | 1.51Å | |
| C6 | C4 | sing | 1.51Å | 1.50Å | |
| C3 | N | sing | 1.46Å | 1.45Å | |
| C4 | N | sing | 1.46Å | 1.51Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| N | C15 | sing | 1.35Å | 1.34Å | |
| C18 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.36Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| O1 | C15 | doub | 1.22Å | 1.24Å | |
| C15 | N2 | sing | 1.35Å | 1.35Å | |
| C19 | F | sing | 1.35Å | 1.32Å | |
| C19 | C20 | sing | 1.39Å | 1.36Å | Aromatic |
| C16 | N2 | sing | 1.40Å | 1.40Å | |
| C16 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | CL | sing | 1.74Å | 1.79Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| N2 | H20 | sing | 0.97Å | 1.00Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C17 | H22 | sing | 1.08Å | 1.08Å | |
| C18 | H23 | sing | 1.08Å | 1.08Å | |
| N1 | H24 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C8 | C9 | 119.6° | 120.4° |
| O | C8 | N1 | 119.2° | 120.4° |
| C11 | C10 | C9 | 121.4° | 119.4° |
| C10 | C11 | C12 | 117.2° | 120.7° |
| C11 | C10 | H1 | 119.3° | 120.3° |
| C10 | C11 | H2 | 121.4° | 119.6° |
| C10 | C9 | C8 | 122.8° | 122.0° |
| C10 | C9 | C14 | 121.1° | 119.6° |
| C9 | C10 | H1 | 119.3° | 120.3° |
| C11 | C12 | C13 | 123.7° | 120.9° |
| C12 | C11 | H2 | 121.4° | 119.6° |
| C11 | C12 | H3 | 118.2° | 119.5° |
| C9 | C8 | N1 | 121.1° | 119.2° |
| C8 | C9 | C14 | 116.0° | 118.4° |
| C8 | N1 | C7 | 124.7° | 122.3° |
| C8 | N1 | H24 | 117.6° | 118.9° |
| C9 | C14 | C13 | 115.6° | 119.7° |
| C9 | C14 | C6 | 118.1° | 118.3° |
| C12 | C13 | C14 | 121.0° | 119.7° |
| C13 | C12 | H3 | 118.2° | 119.6° |
| C12 | C13 | H4 | 119.5° | 120.1° |
| N1 | C7 | C6 | 121.4° | 122.5° |
| N1 | C7 | H5 | 119.3° | 118.8° |
| C7 | N1 | H24 | 117.7° | 118.9° |
| C2 | C1 | C | 105.2° | 109.5° |
| C2 | C1 | C3 | 117.0° | 109.5° |
| C2 | C1 | H13 | 109.4° | 109.4° |
| C1 | C2 | H17 | 109.5° | 109.5° |
| C1 | C2 | H18 | 109.5° | 109.5° |
| C1 | C2 | H19 | 109.5° | 109.5° |
| C13 | C14 | C6 | 126.3° | 122.0° |
| C14 | C13 | H4 | 119.5° | 120.2° |
| C14 | C6 | C7 | 118.6° | 119.4° |
| C14 | C6 | C4 | 121.3° | 120.3° |
| C7 | C6 | C4 | 120.1° | 120.3° |
| C6 | C7 | H5 | 119.3° | 118.8° |
| C | C1 | C3 | 106.1° | 109.5° |
| C | C1 | H13 | 109.3° | 109.5° |
| C1 | C | H14 | 109.5° | 109.4° |
| C1 | C | H15 | 109.4° | 109.5° |
| C1 | C | H16 | 109.5° | 109.4° |
| C1 | C3 | N | 110.0° | 109.5° |
| C1 | C3 | H11 | 109.3° | 109.4° |
| C1 | C3 | H12 | 109.3° | 109.5° |
| C3 | C1 | H13 | 109.5° | 109.4° |
| C6 | C4 | N | 116.1° | 109.5° |
| C6 | C4 | C5 | 113.1° | 109.5° |
| C6 | C4 | H7 | 106.7° | 109.5° |
| C3 | N | C4 | 116.6° | 120.0° |
| C3 | N | C15 | 124.7° | 120.0° |
| N | C3 | H11 | 109.3° | 109.5° |
| N | C3 | H12 | 109.3° | 109.4° |
| N | C4 | C5 | 107.3° | 109.4° |
| C4 | N | C15 | 118.7° | 120.0° |
| N | C4 | H7 | 106.6° | 109.5° |
| C5 | C4 | H7 | 106.5° | 109.4° |
| C4 | C5 | H8 | 109.5° | 109.5° |
| C4 | C5 | H9 | 109.5° | 109.5° |
| C4 | C5 | H10 | 109.5° | 109.4° |
| N | C15 | O1 | 118.8° | 120.0° |
| N | C15 | N2 | 120.3° | 120.0° |
| C17 | C18 | C19 | 118.4° | 120.1° |
| C18 | C17 | C16 | 122.5° | 120.0° |
| C18 | C17 | H22 | 118.7° | 120.0° |
| C17 | C18 | H23 | 120.8° | 120.0° |
| C18 | C19 | F | 123.0° | 119.9° |
| C18 | C19 | C20 | 120.7° | 120.0° |
| C19 | C18 | H23 | 120.8° | 119.9° |
| C17 | C16 | N2 | 124.9° | 120.0° |
| C17 | C16 | C21 | 117.3° | 119.9° |
| C16 | C17 | H22 | 118.8° | 120.0° |
| O1 | C15 | N2 | 120.1° | 120.0° |
| C15 | N2 | C16 | 120.3° | 120.0° |
| C15 | N2 | H20 | 119.9° | 120.0° |
| F | C19 | C20 | 116.4° | 120.0° |
| C19 | C20 | C21 | 121.6° | 120.0° |
| C19 | C20 | CL | 116.2° | 120.0° |
| N2 | C16 | C21 | 117.6° | 120.1° |
| C16 | N2 | H20 | 119.9° | 119.9° |
| C16 | C21 | C20 | 119.5° | 119.9° |
| C16 | C21 | H21 | 120.3° | 120.0° |
| C21 | C20 | CL | 122.1° | 120.0° |
| C20 | C21 | H21 | 120.3° | 120.0° |
| H8 | C5 | H9 | 109.5° | 109.5° |
| H8 | C5 | H10 | 109.4° | 109.4° |
| H9 | C5 | H10 | 109.4° | 109.5° |
| H11 | C3 | H12 | 109.5° | 109.4° |
| H14 | C | H15 | 109.5° | 109.5° |
| H14 | C | H16 | 109.5° | 109.6° |
| H15 | C | H16 | 109.5° | 109.5° |
| H17 | C2 | H18 | 109.5° | 109.5° |
| H17 | C2 | H19 | 109.5° | 109.5° |
| H18 | C2 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C8 | C9 | C10 | 1.9° | 0.0° |
| O | C8 | C9 | N1 | 178.9° | 179.7° |
| O | C8 | C9 | C14 | 179.8° | 180.0° |
| O | C8 | N1 | C7 | 179.1° | 179.9° |
| O | C8 | N1 | H24 | 0.9° | 0.0° |
| C11 | C10 | C9 | H1 | 180.0° | 179.9° |
| C10 | C11 | C12 | H2 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 177.0° | 179.9° |
| C11 | C10 | C9 | C14 | 1.2° | 0.0° |
| C10 | C11 | C12 | C13 | 0.3° | 0.1° |
| C10 | C11 | C12 | H3 | 179.7° | 179.9° |
| C9 | C10 | C11 | C12 | 1.4° | 0.1° |
| C10 | C9 | C8 | C14 | 178.3° | 180.0° |
| C10 | C9 | C8 | N1 | 179.2° | 179.8° |
| C10 | C9 | C14 | C13 | 0.2° | 0.0° |
| C10 | C9 | C14 | C6 | 179.6° | 180.0° |
| C9 | C10 | C11 | H2 | 178.6° | 180.0° |
| C11 | C12 | C13 | H3 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 1.1° | 0.0° |
| C12 | C11 | C10 | H1 | 178.6° | 180.0° |
| C11 | C12 | C13 | H4 | 178.9° | 180.0° |
| C9 | C8 | N1 | C7 | 0.2° | 0.2° |
| C8 | C9 | C14 | C13 | 178.5° | 180.0° |
| C8 | C9 | C14 | C6 | 1.3° | 0.0° |
| C8 | C9 | C10 | H1 | 3.0° | 0.0° |
| C9 | C8 | N1 | H24 | 179.8° | 179.8° |
| N1 | C8 | C9 | C14 | 0.9° | 0.2° |
| C8 | N1 | C7 | H24 | 180.0° | 180.0° |
| C8 | N1 | C7 | C6 | 0.1° | 0.1° |
| C8 | N1 | C7 | H5 | 179.9° | 179.9° |
| C9 | C14 | C13 | C12 | 1.3° | 0.0° |
| C9 | C14 | C13 | C6 | 179.8° | 180.0° |
| C9 | C14 | C6 | C7 | 1.1° | 0.3° |
| C9 | C14 | C6 | C4 | 178.9° | 180.0° |
| C14 | C9 | C10 | H1 | 178.8° | 180.0° |
| C9 | C14 | C13 | H4 | 178.7° | 180.0° |
| C12 | C13 | C14 | H4 | 180.0° | 180.0° |
| C12 | C13 | C14 | C6 | 178.6° | 180.0° |
| C13 | C12 | C11 | H2 | 179.7° | 180.0° |
| N1 | C7 | C6 | C14 | 0.4° | 0.4° |
| N1 | C7 | C6 | H5 | 180.0° | 180.0° |
| N1 | C7 | C6 | C4 | 179.6° | 180.0° |
| C2 | C1 | C | C3 | 124.6° | 120.0° |
| C2 | C1 | C | H13 | 117.4° | 120.0° |
| C2 | C1 | C3 | H13 | 125.1° | 120.0° |
| C2 | C1 | C3 | N | 82.7° | 175.5° |
| C2 | C1 | C3 | H11 | 37.3° | 64.5° |
| C2 | C1 | C3 | H12 | 157.2° | 55.5° |
| C2 | C1 | C | H14 | 180.0° | 60.0° |
| C2 | C1 | C | H15 | 60.0° | 180.0° |
| C2 | C1 | C | H16 | 60.0° | 60.0° |
| C1 | C2 | H17 | H18 | 120.0° | 120.1° |
| C1 | C2 | H17 | H19 | 120.0° | 120.0° |
| C1 | C2 | H18 | H19 | 120.0° | 120.0° |
| C13 | C14 | C6 | C7 | 178.7° | 179.7° |
| C13 | C14 | C6 | C4 | 1.3° | 0.0° |
| C14 | C13 | C12 | H3 | 178.9° | 179.9° |
| C14 | C6 | C7 | C4 | 180.0° | 179.7° |
| C14 | C6 | C4 | N | 75.8° | 55.6° |
| C14 | C6 | C4 | C5 | 159.6° | 64.4° |
| C6 | C14 | C13 | H4 | 1.5° | 0.0° |
| C14 | C6 | C7 | H5 | 179.6° | 179.7° |
| C14 | C6 | C4 | H7 | 42.9° | 175.6° |
| C7 | C6 | C4 | N | 104.2° | 124.1° |
| C7 | C6 | C4 | C5 | 20.4° | 115.9° |
| C7 | C6 | C4 | H7 | 137.2° | 4.0° |
| C6 | C7 | N1 | H24 | 179.9° | 179.9° |
| C | C1 | C3 | H13 | 117.9° | 120.0° |
| C | C1 | C3 | N | 160.3° | 64.5° |
| C | C1 | C3 | H11 | 79.6° | 55.6° |
| C | C1 | C3 | H12 | 40.2° | 175.5° |
| C1 | C | H14 | H15 | 120.0° | 120.0° |
| C1 | C | H14 | H16 | 120.0° | 120.0° |
| C1 | C | H15 | H16 | 120.0° | 120.0° |
| C | C1 | C2 | H17 | 180.0° | 175.1° |
| C | C1 | C2 | H18 | 60.0° | 55.0° |
| C | C1 | C2 | H19 | 60.0° | 64.9° |
| C1 | C3 | N | H11 | 120.1° | 120.0° |
| C1 | C3 | N | H12 | 120.1° | 120.0° |
| C1 | C3 | N | C4 | 115.1° | 86.6° |
| C1 | C3 | N | C15 | 65.5° | 93.3° |
| C1 | C3 | H11 | H12 | 119.7° | 120.0° |
| C3 | C1 | C | H14 | 55.4° | 179.9° |
| C3 | C1 | C | H15 | 64.6° | 60.0° |
| C3 | C1 | C | H16 | 175.4° | 60.0° |
| C3 | C1 | C2 | H17 | 62.6° | 64.9° |
| C3 | C1 | C2 | H18 | 177.4° | 175.1° |
| C3 | C1 | C2 | H19 | 57.4° | 55.1° |
| C6 | C4 | N | C3 | 52.2° | 61.5° |
| C6 | C4 | N | C5 | 127.6° | 120.0° |
| C6 | C4 | N | H7 | 118.7° | 120.1° |
| C6 | C4 | C5 | H7 | 116.8° | 120.0° |
| C6 | C4 | N | C15 | 128.4° | 118.5° |
| C4 | C6 | C7 | H5 | 0.4° | 0.0° |
| C6 | C4 | C5 | H8 | 180.0° | 62.0° |
| C6 | C4 | C5 | H9 | 60.0° | 178.0° |
| C6 | C4 | C5 | H10 | 60.0° | 57.9° |
| C3 | N | C4 | C15 | 179.4° | 180.0° |
| C3 | N | C4 | C5 | 75.4° | 178.5° |
| C3 | N | C15 | O1 | 149.4° | 174.4° |
| C3 | N | C15 | N2 | 20.3° | 5.7° |
| C3 | N | C4 | H7 | 170.9° | 58.6° |
| N | C3 | H11 | H12 | 119.8° | 120.0° |
| N | C3 | C1 | H13 | 42.4° | 55.5° |
| N | C4 | C5 | H7 | 113.9° | 120.0° |
| C4 | N | C15 | O1 | 31.2° | 5.6° |
| C4 | N | C15 | N2 | 159.1° | 174.4° |
| N | C4 | C5 | H8 | 50.7° | 58.0° |
| N | C4 | C5 | H9 | 170.7° | 62.0° |
| N | C4 | C5 | H10 | 69.3° | 178.0° |
| C4 | N | C3 | H11 | 5.0° | 153.4° |
| C4 | N | C3 | H12 | 124.9° | 33.4° |
| C5 | C4 | N | C15 | 104.0° | 1.5° |
| C4 | C5 | H8 | H9 | 120.0° | 120.0° |
| C4 | C5 | H8 | H10 | 120.0° | 119.9° |
| C4 | C5 | H9 | H10 | 120.0° | 120.0° |
| N | C15 | O1 | N2 | 169.7° | 180.0° |
| N | C15 | N2 | C16 | 139.7° | 174.8° |
| C15 | N | C4 | H7 | 9.7° | 121.4° |
| C15 | N | C3 | H11 | 174.4° | 26.7° |
| C15 | N | C3 | H12 | 54.5° | 146.6° |
| N | C15 | N2 | H20 | 40.3° | 5.2° |
| C17 | C18 | C19 | H23 | 180.0° | 180.0° |
| C18 | C17 | C16 | H22 | 180.0° | 179.9° |
| C17 | C18 | C19 | F | 178.7° | 179.9° |
| C17 | C18 | C19 | C20 | 1.1° | 0.3° |
| C18 | C17 | C16 | N2 | 173.5° | 180.0° |
| C18 | C17 | C16 | C21 | 0.6° | 0.2° |
| C19 | C18 | C17 | C16 | 1.2° | 0.1° |
| C18 | C19 | F | C20 | 179.7° | 179.8° |
| C18 | C19 | C20 | C21 | 0.3° | 0.3° |
| C18 | C19 | C20 | CL | 179.1° | 179.7° |
| C19 | C18 | C17 | H22 | 178.8° | 180.0° |
| C17 | C16 | N2 | C15 | 10.5° | 35.6° |
| C17 | C16 | N2 | C21 | 174.1° | 179.8° |
| C17 | C16 | C21 | C20 | 0.1° | 0.2° |
| C17 | C16 | N2 | H20 | 169.5° | 144.4° |
| C17 | C16 | C21 | H21 | 179.8° | 179.8° |
| C16 | C17 | C18 | H23 | 178.7° | 179.9° |
| O1 | C15 | N2 | C16 | 29.9° | 5.2° |
| O1 | C15 | N2 | H20 | 150.1° | 174.8° |
| C15 | N2 | C16 | H20 | 180.0° | 180.0° |
| C15 | N2 | C16 | C21 | 163.6° | 144.6° |
| F | C19 | C20 | C21 | 179.4° | 179.9° |
| F | C19 | C20 | CL | 1.1° | 0.1° |
| F | C19 | C18 | H23 | 1.4° | 0.1° |
| C19 | C20 | C21 | C16 | 0.3° | 0.0° |
| C19 | C20 | C21 | CL | 179.4° | 180.0° |
| C19 | C20 | C21 | H21 | 179.7° | 180.0° |
| C20 | C19 | C18 | H23 | 178.9° | 179.7° |
| N2 | C16 | C21 | C20 | 174.7° | 180.0° |
| N2 | C16 | C21 | H21 | 5.3° | 0.0° |
| N2 | C16 | C17 | H22 | 6.5° | 0.1° |
| C16 | C21 | C20 | H21 | 180.0° | 180.0° |
| C16 | C21 | C20 | CL | 179.7° | 179.9° |
| C21 | C16 | N2 | H20 | 16.4° | 35.4° |
| C21 | C16 | C17 | H22 | 179.4° | 179.7° |
| CL | C20 | C21 | H21 | 0.3° | 0.0° |
| H1 | C10 | C11 | H2 | 1.4° | 0.1° |
| H2 | C11 | C12 | H3 | 0.3° | 0.1° |
| H3 | C12 | C13 | H4 | 1.1° | 0.1° |
| H5 | C7 | N1 | H24 | 0.1° | 0.0° |
| H7 | C4 | C5 | H8 | 63.2° | 178.0° |
| H7 | C4 | C5 | H9 | 56.9° | 58.0° |
| H7 | C4 | C5 | H10 | 176.8° | 62.1° |
| H8 | C5 | H9 | H10 | 119.9° | 120.0° |
| H11 | C3 | C1 | H13 | 162.5° | 175.6° |
| H12 | C3 | C1 | H13 | 77.7° | 64.5° |
| H13 | C1 | C | H14 | 62.6° | 60.0° |
| H13 | C1 | C | H15 | 177.4° | 60.0° |
| H13 | C1 | C | H16 | 57.4° | 180.0° |
| H13 | C1 | C2 | H17 | 62.6° | 55.1° |
| H13 | C1 | C2 | H18 | 57.4° | 65.0° |
| H13 | C1 | C2 | H19 | 177.3° | 175.0° |
| H14 | C | H15 | H16 | 120.0° | 120.1° |
| H17 | C2 | H18 | H19 | 120.0° | 120.0° |
| H22 | C17 | C18 | H23 | 1.3° | 0.0° |
