A1AQ0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | N3 | sing | 1.35Å | 1.40Å | Aromatic |
| C9 | C8 | doub | 1.36Å | 1.35Å | Aromatic |
| C10 | N3 | sing | 1.47Å | 1.46Å | |
| N3 | C7 | sing | 1.37Å | 1.40Å | Aromatic |
| C8 | N2 | sing | 1.33Å | 1.37Å | Aromatic |
| C7 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| C7 | C6 | sing | 1.47Å | 1.48Å | |
| O2 | C6 | doub | 1.22Å | 1.23Å | |
| C6 | C5 | sing | 1.47Å | 1.50Å | |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | N1 | sing | 1.39Å | 1.41Å | |
| N1 | C1 | sing | 1.35Å | 1.34Å | |
| O1 | C1 | doub | 1.21Å | 1.23Å | |
| O4 | C15 | doub | 1.21Å | 1.25Å | |
| C1 | C13 | sing | 1.51Å | 1.51Å | |
| C15 | O3 | sing | 1.34Å | 1.26Å | |
| C15 | C14 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | C16 | sing | 1.51Å | 1.54Å | |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.51Å | 1.49Å | |
| F1 | C20 | sing | 1.40Å | 1.32Å | |
| C20 | F3 | sing | 1.40Å | 1.32Å | |
| C20 | F2 | sing | 1.40Å | 1.31Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C8 | H15 | sing | 1.08Å | 1.08Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å | |
| O3 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C9 | C8 | 105.6° | 107.2° |
| C9 | N3 | C10 | 126.6° | 126.4° |
| C9 | N3 | C7 | 106.9° | 107.1° |
| N3 | C9 | H16 | 127.2° | 126.4° |
| C9 | C8 | N2 | 111.1° | 108.4° |
| C9 | C8 | H15 | 124.4° | 125.8° |
| C8 | C9 | H16 | 127.2° | 126.5° |
| C10 | N3 | C7 | 126.5° | 126.4° |
| N3 | C10 | H11 | 109.5° | 109.5° |
| N3 | C10 | H12 | 109.5° | 109.5° |
| N3 | C10 | H13 | 109.5° | 109.5° |
| N3 | C7 | N2 | 109.3° | 108.3° |
| N3 | C7 | C6 | 125.6° | 125.9° |
| C8 | N2 | C7 | 107.0° | 109.1° |
| N2 | C8 | H15 | 124.4° | 125.8° |
| N2 | C7 | C6 | 125.0° | 125.9° |
| C7 | C6 | O2 | 119.6° | 120.0° |
| C7 | C6 | C5 | 119.1° | 120.0° |
| O2 | C6 | C5 | 121.1° | 120.0° |
| C6 | C5 | C4 | 121.4° | 120.1° |
| C6 | C5 | C11 | 119.4° | 120.1° |
| C4 | C5 | C11 | 119.0° | 119.8° |
| C5 | C4 | C3 | 120.7° | 119.9° |
| C5 | C4 | H2 | 119.7° | 120.0° |
| C5 | C11 | C12 | 120.6° | 120.0° |
| C5 | C11 | H3 | 119.7° | 120.0° |
| C4 | C3 | C2 | 119.9° | 120.1° |
| C4 | C3 | H1 | 120.1° | 120.0° |
| C3 | C4 | H2 | 119.7° | 120.0° |
| C11 | C12 | C2 | 120.1° | 120.0° |
| C12 | C11 | H3 | 119.7° | 120.0° |
| C11 | C12 | H14 | 120.0° | 120.0° |
| C3 | C2 | C12 | 119.6° | 120.2° |
| C3 | C2 | N1 | 123.5° | 119.9° |
| C2 | C3 | H1 | 120.1° | 120.0° |
| C12 | C2 | N1 | 116.8° | 119.9° |
| C2 | C12 | H14 | 120.0° | 120.0° |
| C2 | N1 | C1 | 129.7° | 120.0° |
| C2 | N1 | H17 | 115.2° | 120.0° |
| N1 | C1 | O1 | 124.4° | 120.0° |
| N1 | C1 | C13 | 113.7° | 120.0° |
| C1 | N1 | H17 | 115.2° | 120.0° |
| O1 | C1 | C13 | 121.7° | 120.0° |
| O4 | C15 | O3 | 124.8° | 120.0° |
| O4 | C15 | C14 | 120.1° | 120.0° |
| C1 | C13 | C14 | 113.1° | 109.4° |
| C1 | C13 | H4 | 108.5° | 109.4° |
| C1 | C13 | H5 | 108.5° | 109.5° |
| O3 | C15 | C14 | 115.0° | 120.0° |
| C15 | O3 | H18 | 109.5° | 117.0° |
| C15 | C14 | C13 | 115.1° | 109.5° |
| C15 | C14 | C16 | 111.9° | 109.5° |
| C15 | C14 | H6 | 107.5° | 109.5° |
| C13 | C14 | C16 | 107.5° | 109.5° |
| C14 | C13 | H4 | 108.6° | 109.5° |
| C14 | C13 | H5 | 108.5° | 109.5° |
| C13 | C14 | H6 | 107.3° | 109.5° |
| C14 | C16 | C17 | 121.9° | 120.0° |
| C14 | C16 | C22 | 120.0° | 120.0° |
| C16 | C14 | H6 | 107.1° | 109.4° |
| C17 | C16 | C22 | 118.0° | 120.0° |
| C16 | C17 | C18 | 121.1° | 120.0° |
| C16 | C17 | H9 | 119.5° | 120.0° |
| C16 | C22 | C21 | 121.3° | 120.0° |
| C16 | C22 | H10 | 119.4° | 120.0° |
| C17 | C18 | C19 | 119.1° | 120.0° |
| C17 | C18 | H7 | 120.4° | 120.0° |
| C18 | C17 | H9 | 119.4° | 120.0° |
| C18 | C19 | C21 | 120.9° | 120.0° |
| C18 | C19 | C20 | 120.2° | 120.0° |
| C19 | C18 | H7 | 120.5° | 120.0° |
| C22 | C21 | C19 | 119.6° | 120.0° |
| C22 | C21 | H8 | 120.2° | 120.0° |
| C21 | C22 | H10 | 119.3° | 120.0° |
| C21 | C19 | C20 | 118.9° | 120.0° |
| C19 | C21 | H8 | 120.2° | 120.0° |
| C19 | C20 | F1 | 112.3° | 109.5° |
| C19 | C20 | F3 | 112.6° | 109.5° |
| C19 | C20 | F2 | 111.8° | 109.5° |
| F1 | C20 | F3 | 106.5° | 109.4° |
| F1 | C20 | F2 | 108.6° | 109.4° |
| F3 | C20 | F2 | 104.6° | 109.5° |
| H4 | C13 | H5 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.4° | 109.4° |
| H11 | C10 | H13 | 109.5° | 109.5° |
| H12 | C10 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C9 | C8 | H16 | 180.0° | 179.8° |
| C9 | N3 | C10 | C7 | 179.6° | 180.0° |
| N3 | C9 | C8 | N2 | 0.7° | 0.4° |
| C9 | N3 | C7 | N2 | 1.2° | 0.0° |
| C9 | N3 | C7 | C6 | 177.9° | 179.8° |
| C9 | N3 | C10 | H11 | 180.0° | 90.1° |
| C9 | N3 | C10 | H12 | 60.0° | 150.0° |
| C9 | N3 | C10 | H13 | 60.0° | 29.9° |
| N3 | C9 | C8 | H15 | 179.3° | 180.0° |
| C8 | C9 | N3 | C10 | 179.4° | 179.7° |
| C8 | C9 | N3 | C7 | 0.3° | 0.2° |
| C9 | C8 | N2 | H15 | 180.0° | 179.6° |
| C9 | C8 | N2 | C7 | 1.5° | 0.3° |
| C10 | N3 | C7 | N2 | 178.4° | 180.0° |
| C10 | N3 | C7 | C6 | 1.7° | 0.2° |
| N3 | C10 | H11 | H12 | 120.0° | 120.0° |
| N3 | C10 | H11 | H13 | 120.0° | 120.0° |
| N3 | C10 | H12 | H13 | 120.0° | 120.1° |
| C10 | N3 | C9 | H16 | 0.7° | 0.1° |
| N3 | C7 | N2 | C8 | 1.6° | 0.2° |
| N3 | C7 | N2 | C6 | 176.8° | 179.8° |
| N3 | C7 | C6 | O2 | 22.2° | 5.3° |
| N3 | C7 | C6 | C5 | 162.6° | 174.7° |
| C7 | N3 | C10 | H11 | 0.4° | 90.0° |
| C7 | N3 | C10 | H12 | 120.4° | 29.9° |
| C7 | N3 | C10 | H13 | 119.6° | 150.0° |
| C7 | N3 | C9 | H16 | 179.7° | 180.0° |
| C8 | N2 | C7 | C6 | 178.4° | 180.0° |
| N2 | C8 | C9 | H16 | 179.3° | 179.8° |
| N2 | C7 | C6 | O2 | 161.6° | 174.9° |
| N2 | C7 | C6 | C5 | 13.6° | 5.1° |
| C7 | N2 | C8 | H15 | 178.6° | 180.0° |
| C7 | C6 | O2 | C5 | 175.1° | 180.0° |
| C7 | C6 | C5 | C4 | 153.2° | 174.0° |
| C7 | C6 | C5 | C11 | 32.1° | 6.3° |
| O2 | C6 | C5 | C4 | 22.0° | 6.0° |
| O2 | C6 | C5 | C11 | 152.7° | 173.7° |
| C6 | C5 | C4 | C11 | 174.7° | 179.7° |
| C6 | C5 | C4 | C3 | 179.4° | 180.0° |
| C6 | C5 | C11 | C12 | 178.7° | 180.0° |
| C6 | C5 | C4 | H2 | 0.6° | 0.1° |
| C6 | C5 | C11 | H3 | 1.3° | 0.0° |
| C5 | C4 | C3 | H2 | 180.0° | 179.9° |
| C4 | C5 | C11 | C12 | 3.8° | 0.3° |
| C5 | C4 | C3 | C2 | 3.6° | 0.0° |
| C5 | C4 | C3 | H1 | 176.4° | 179.9° |
| C4 | C5 | C11 | H3 | 176.2° | 179.7° |
| C11 | C5 | C4 | C3 | 4.6° | 0.3° |
| C5 | C11 | C12 | H3 | 180.0° | 180.0° |
| C5 | C11 | C12 | C2 | 2.0° | 0.0° |
| C11 | C5 | C4 | H2 | 175.3° | 179.8° |
| C5 | C11 | C12 | H14 | 178.0° | 180.0° |
| C4 | C3 | C2 | H1 | 180.0° | 179.9° |
| C4 | C3 | C2 | C12 | 1.7° | 0.3° |
| C4 | C3 | C2 | N1 | 178.7° | 180.0° |
| C11 | C12 | C2 | C3 | 0.9° | 0.3° |
| C11 | C12 | C2 | H14 | 180.0° | 180.0° |
| C11 | C12 | C2 | N1 | 178.1° | 180.0° |
| C3 | C2 | C12 | N1 | 177.2° | 179.7° |
| C3 | C2 | N1 | C1 | 4.9° | 33.2° |
| C2 | C3 | C4 | H2 | 176.4° | 179.9° |
| C3 | C2 | C12 | H14 | 179.1° | 179.7° |
| C3 | C2 | N1 | H17 | 175.1° | 146.7° |
| C12 | C2 | N1 | C1 | 172.2° | 146.4° |
| C12 | C2 | C3 | H1 | 178.3° | 179.8° |
| C2 | C12 | C11 | H3 | 178.0° | 180.0° |
| C12 | C2 | N1 | H17 | 7.8° | 33.6° |
| C2 | N1 | C1 | H17 | 180.0° | 179.9° |
| C2 | N1 | C1 | O1 | 2.1° | 5.0° |
| C2 | N1 | C1 | C13 | 172.5° | 174.8° |
| N1 | C2 | C3 | H1 | 1.3° | 0.1° |
| N1 | C2 | C12 | H14 | 1.9° | 0.0° |
| N1 | C1 | O1 | C13 | 174.1° | 179.8° |
| N1 | C1 | C13 | C14 | 163.3° | 180.0° |
| N1 | C1 | C13 | H4 | 76.1° | 60.0° |
| N1 | C1 | C13 | H5 | 42.8° | 60.0° |
| O1 | C1 | C13 | C14 | 11.4° | 0.2° |
| O1 | C1 | C13 | H4 | 109.1° | 119.7° |
| O1 | C1 | C13 | H5 | 132.0° | 120.3° |
| O1 | C1 | N1 | H17 | 177.9° | 175.1° |
| O4 | C15 | O3 | C14 | 176.5° | 179.9° |
| O4 | C15 | C14 | C13 | 26.3° | 0.1° |
| O4 | C15 | C14 | C16 | 96.8° | 120.1° |
| O4 | C15 | C14 | H6 | 145.8° | 120.0° |
| O4 | C15 | O3 | H18 | 0.0° | 0.1° |
| C1 | C13 | C14 | C15 | 64.3° | 65.0° |
| C1 | C13 | C14 | H4 | 120.5° | 119.9° |
| C1 | C13 | C14 | H5 | 120.5° | 120.0° |
| C1 | C13 | C14 | C16 | 170.2° | 175.0° |
| C1 | C13 | H4 | H5 | 118.3° | 120.0° |
| C1 | C13 | C14 | H6 | 55.2° | 55.0° |
| C13 | C1 | N1 | H17 | 7.5° | 5.2° |
| O3 | C15 | C14 | C13 | 150.4° | 180.0° |
| O3 | C15 | C14 | C16 | 86.4° | 60.0° |
| O3 | C15 | C14 | H6 | 30.9° | 59.9° |
| C15 | C14 | C13 | C16 | 125.5° | 120.0° |
| C15 | C14 | C13 | H6 | 119.5° | 120.0° |
| C15 | C14 | C16 | H6 | 117.5° | 120.0° |
| C15 | C14 | C16 | C17 | 49.9° | 120.0° |
| C15 | C14 | C16 | C22 | 132.8° | 60.3° |
| C15 | C14 | C13 | H4 | 175.1° | 175.0° |
| C15 | C14 | C13 | H5 | 56.2° | 55.0° |
| C14 | C15 | O3 | H18 | 176.5° | 180.0° |
| C13 | C14 | C16 | H6 | 115.1° | 120.0° |
| C13 | C14 | C16 | C17 | 77.4° | 120.0° |
| C13 | C14 | C16 | C22 | 99.9° | 59.7° |
| C14 | C13 | H4 | H5 | 118.3° | 120.1° |
| C14 | C16 | C17 | C22 | 177.4° | 179.7° |
| C14 | C16 | C17 | C18 | 179.6° | 180.0° |
| C14 | C16 | C22 | C21 | 179.7° | 180.0° |
| C16 | C14 | C13 | H4 | 49.7° | 55.0° |
| C16 | C14 | C13 | H5 | 69.2° | 65.0° |
| C14 | C16 | C17 | H9 | 0.4° | 0.0° |
| C14 | C16 | C22 | H10 | 0.3° | 0.0° |
| C16 | C17 | C18 | H9 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 1.6° | 0.1° |
| C17 | C16 | C22 | C21 | 2.2° | 0.3° |
| C17 | C16 | C14 | H6 | 167.4° | 0.0° |
| C16 | C17 | C18 | H7 | 178.4° | 179.7° |
| C17 | C16 | C22 | H10 | 177.7° | 179.7° |
| C22 | C16 | C17 | C18 | 2.3° | 0.3° |
| C16 | C22 | C21 | H10 | 180.0° | 180.0° |
| C16 | C22 | C21 | C19 | 1.6° | 0.0° |
| C22 | C16 | C14 | H6 | 15.2° | 179.7° |
| C16 | C22 | C21 | H8 | 178.4° | 179.8° |
| C22 | C16 | C17 | H9 | 177.8° | 179.8° |
| C17 | C18 | C19 | H7 | 180.0° | 179.8° |
| C17 | C18 | C19 | C21 | 0.9° | 0.1° |
| C17 | C18 | C19 | C20 | 179.7° | 179.8° |
| C18 | C19 | C21 | C22 | 0.9° | 0.2° |
| C18 | C19 | C21 | C20 | 179.4° | 180.0° |
| C18 | C19 | C20 | F1 | 45.6° | 150.0° |
| C18 | C19 | C20 | F3 | 74.7° | 90.1° |
| C18 | C19 | C20 | F2 | 168.0° | 30.0° |
| C18 | C19 | C21 | H8 | 179.1° | 180.0° |
| C19 | C18 | C17 | H9 | 178.4° | 180.0° |
| C22 | C21 | C19 | H8 | 180.0° | 179.8° |
| C22 | C21 | C19 | C20 | 179.7° | 179.8° |
| C21 | C19 | C20 | F1 | 133.8° | 30.0° |
| C21 | C19 | C20 | F3 | 106.0° | 90.0° |
| C21 | C19 | C20 | F2 | 11.4° | 150.0° |
| C21 | C19 | C18 | H7 | 179.1° | 179.9° |
| C19 | C21 | C22 | H10 | 178.4° | 179.9° |
| C19 | C20 | F1 | F3 | 123.7° | 120.0° |
| C19 | C20 | F1 | F2 | 124.1° | 120.0° |
| C19 | C20 | F3 | F2 | 121.5° | 120.0° |
| C20 | C19 | C18 | H7 | 0.3° | 0.0° |
| C20 | C19 | C21 | H8 | 0.3° | 0.0° |
| F1 | C20 | F3 | F2 | 114.9° | 120.0° |
| H1 | C3 | C4 | H2 | 3.6° | 0.0° |
| H3 | C11 | C12 | H14 | 2.0° | 0.0° |
| H4 | C13 | C14 | H6 | 65.3° | 64.9° |
| H5 | C13 | C14 | H6 | 175.8° | 175.0° |
| H7 | C18 | C17 | H9 | 1.6° | 0.2° |
| H8 | C21 | C22 | H10 | 1.6° | 0.3° |
| H11 | C10 | H12 | H13 | 120.0° | 120.0° |
| H15 | C8 | C9 | H16 | 0.6° | 0.2° |
