A1AI9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.21Å | 1.19Å | |
| O1 | C | sing | 1.34Å | 1.30Å | |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| N | C2 | sing | 1.47Å | 1.47Å | |
| C3 | N | sing | 1.35Å | 1.34Å | |
| O2 | C3 | doub | 1.22Å | 1.23Å | |
| C4 | C3 | sing | 1.48Å | 1.49Å | |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| N1 | C7 | sing | 1.39Å | 1.42Å | |
| C8 | N1 | sing | 1.35Å | 1.38Å | |
| O3 | C8 | doub | 1.22Å | 1.23Å | |
| N2 | C8 | sing | 1.35Å | 1.35Å | |
| C9 | N2 | sing | 1.46Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.48Å | |
| C10 | C11 | sing | 1.53Å | 1.49Å | |
| C11 | C9 | sing | 1.53Å | 1.48Å | |
| C7 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C14 | sing | 1.51Å | 1.53Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| F | C19 | sing | 1.40Å | 1.37Å | |
| C19 | F1 | sing | 1.40Å | 1.31Å | |
| C20 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C2 | H | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | O1 | 123.4° | 120.0° |
| O | C | C1 | 121.5° | 120.0° |
| O1 | C | C1 | 114.5° | 120.0° |
| C | O1 | H1 | 109.5° | 117.0° |
| C | C1 | C2 | 109.4° | 109.5° |
| C | C1 | H2 | 109.5° | 109.5° |
| C | C1 | H3 | 109.5° | 109.4° |
| C1 | C2 | N | 108.4° | 109.5° |
| C1 | C2 | C14 | 110.8° | 109.5° |
| C1 | C2 | H | 107.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | N | C3 | 121.5° | 120.0° |
| N | C2 | C14 | 114.2° | 109.5° |
| N | C2 | H | 108.3° | 109.5° |
| C2 | N | H4 | 119.2° | 120.0° |
| N | C3 | O2 | 121.6° | 120.0° |
| N | C3 | C4 | 117.6° | 120.0° |
| C3 | N | H4 | 119.2° | 120.0° |
| O2 | C3 | C4 | 120.7° | 120.0° |
| C3 | C4 | C5 | 118.7° | 120.1° |
| C3 | C4 | C13 | 122.3° | 120.1° |
| C4 | C5 | C6 | 120.9° | 120.0° |
| C5 | C4 | C13 | 118.5° | 119.8° |
| C4 | C5 | H5 | 119.5° | 120.0° |
| C5 | C6 | C7 | 120.3° | 120.0° |
| C6 | C5 | H5 | 119.6° | 120.0° |
| C5 | C6 | H6 | 119.8° | 120.0° |
| C6 | C7 | N1 | 123.0° | 119.9° |
| C6 | C7 | C12 | 118.7° | 120.2° |
| C7 | C6 | H6 | 119.9° | 120.0° |
| C7 | N1 | C8 | 125.2° | 120.0° |
| N1 | C7 | C12 | 118.2° | 119.9° |
| C7 | N1 | H7 | 117.4° | 120.0° |
| N1 | C8 | O3 | 123.0° | 120.1° |
| N1 | C8 | N2 | 114.6° | 120.0° |
| C8 | N1 | H7 | 117.4° | 120.1° |
| O3 | C8 | N2 | 121.7° | 119.9° |
| C8 | N2 | C9 | 120.5° | 120.0° |
| C8 | N2 | H8 | 119.7° | 119.9° |
| N2 | C9 | C10 | 118.8° | 117.5° |
| N2 | C9 | C11 | 119.1° | 117.5° |
| C9 | N2 | H8 | 119.8° | 120.0° |
| N2 | C9 | H9 | 115.9° | 115.6° |
| C9 | C10 | C11 | 59.8° | 60.0° |
| C10 | C9 | C11 | 60.4° | 60.0° |
| C9 | C10 | H11 | 120.0° | 117.5° |
| C9 | C10 | H10 | 120.0° | 117.5° |
| C10 | C9 | H9 | 115.6° | 117.5° |
| C10 | C11 | C9 | 59.8° | 60.0° |
| C11 | C10 | H11 | 120.0° | 117.4° |
| C11 | C10 | H10 | 120.0° | 117.5° |
| C10 | C11 | H13 | 120.1° | 117.6° |
| C10 | C11 | H12 | 120.0° | 117.5° |
| C11 | C9 | H9 | 115.6° | 117.5° |
| C9 | C11 | H13 | 120.0° | 117.5° |
| C9 | C11 | H12 | 120.0° | 117.5° |
| C7 | C12 | C13 | 120.5° | 120.1° |
| C7 | C12 | H14 | 119.7° | 120.0° |
| C12 | C13 | C4 | 120.9° | 120.0° |
| C12 | C13 | H15 | 119.5° | 120.0° |
| C13 | C12 | H14 | 119.8° | 120.0° |
| C4 | C13 | H15 | 119.5° | 120.0° |
| C2 | C14 | C15 | 121.3° | 120.0° |
| C2 | C14 | C20 | 120.5° | 120.0° |
| C14 | C2 | H | 107.5° | 109.5° |
| C14 | C15 | C16 | 120.8° | 120.0° |
| C15 | C14 | C20 | 118.2° | 120.0° |
| C14 | C15 | H16 | 119.6° | 120.0° |
| C15 | C16 | C17 | 120.2° | 120.0° |
| C16 | C15 | H16 | 119.6° | 120.0° |
| C15 | C16 | H17 | 119.9° | 120.0° |
| C16 | C17 | C18 | 120.4° | 120.0° |
| C16 | C17 | H18 | 119.8° | 120.0° |
| C17 | C16 | H17 | 119.9° | 120.0° |
| C17 | C18 | C19 | 116.6° | 120.0° |
| C17 | C18 | C20 | 118.8° | 120.0° |
| C18 | C17 | H18 | 119.8° | 120.0° |
| C18 | C19 | F | 110.8° | 109.5° |
| C18 | C19 | F1 | 109.9° | 109.5° |
| C19 | C18 | C20 | 124.6° | 120.0° |
| C18 | C19 | H19 | 109.1° | 109.5° |
| F | C19 | F1 | 103.4° | 109.5° |
| F | C19 | H19 | 111.3° | 109.5° |
| F1 | C19 | H19 | 112.3° | 109.4° |
| C18 | C20 | C14 | 121.5° | 120.0° |
| C18 | C20 | H20 | 119.2° | 120.0° |
| C14 | C20 | H20 | 119.2° | 120.0° |
| H11 | C10 | H10 | 109.5° | 115.6° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H13 | C11 | H12 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | O1 | C1 | 171.1° | 179.9° |
| O | C | C1 | C2 | 82.2° | 6.8° |
| O | C | C1 | H2 | 37.8° | 113.3° |
| O | C | C1 | H3 | 157.8° | 126.7° |
| O | C | O1 | H1 | 0.0° | 0.1° |
| O1 | C | C1 | C2 | 89.0° | 173.3° |
| O1 | C | C1 | H2 | 151.0° | 66.6° |
| O1 | C | C1 | H3 | 31.0° | 53.4° |
| C | C1 | C2 | H2 | 120.0° | 120.1° |
| C | C1 | C2 | H3 | 120.0° | 119.9° |
| C | C1 | C2 | N | 45.8° | 173.5° |
| C | C1 | C2 | C14 | 80.2° | 66.5° |
| C | C1 | C2 | H | 162.6° | 53.5° |
| C | C1 | H2 | H3 | 120.0° | 119.9° |
| C1 | C | O1 | H1 | 171.1° | 180.0° |
| C1 | C2 | N | C14 | 124.0° | 120.1° |
| C1 | C2 | N | H | 116.3° | 120.0° |
| C1 | C2 | N | C3 | 165.8° | 80.8° |
| C1 | C2 | C14 | H | 117.2° | 120.0° |
| C1 | C2 | C14 | C15 | 108.7° | 80.0° |
| C1 | C2 | C14 | C20 | 70.9° | 100.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | N | H4 | 14.3° | 99.1° |
| C2 | N | C3 | H4 | 180.0° | 179.9° |
| C2 | N | C3 | O2 | 6.7° | 5.0° |
| C2 | N | C3 | C4 | 170.5° | 175.0° |
| N | C2 | C14 | H | 120.1° | 120.0° |
| N | C2 | C14 | C15 | 14.0° | 40.0° |
| N | C2 | C14 | C20 | 166.4° | 140.0° |
| N | C2 | C1 | H2 | 74.2° | 53.4° |
| N | C2 | C1 | H3 | 165.8° | 66.6° |
| N | C3 | O2 | C4 | 177.1° | 180.0° |
| N | C3 | C4 | C5 | 164.0° | 180.0° |
| N | C3 | C4 | C13 | 8.1° | 0.3° |
| C3 | N | C2 | C14 | 70.2° | 159.1° |
| C3 | N | C2 | H | 49.5° | 39.1° |
| O2 | C3 | C4 | C5 | 13.3° | 0.0° |
| O2 | C3 | C4 | C13 | 174.7° | 179.7° |
| O2 | C3 | N | H4 | 173.3° | 175.0° |
| C3 | C4 | C5 | C13 | 172.3° | 179.7° |
| C3 | C4 | C5 | C6 | 169.4° | 180.0° |
| C3 | C4 | C13 | C12 | 169.3° | 179.7° |
| C3 | C4 | C5 | H5 | 10.6° | 0.0° |
| C3 | C4 | C13 | H15 | 10.7° | 0.0° |
| C4 | C3 | N | H4 | 9.5° | 5.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| C5 | C4 | C13 | C12 | 2.8° | 0.5° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| C5 | C4 | C13 | H15 | 177.2° | 179.7° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | N1 | 172.8° | 180.0° |
| C5 | C6 | C7 | C12 | 2.7° | 0.1° |
| C6 | C5 | C4 | C13 | 2.9° | 0.2° |
| C6 | C7 | N1 | C12 | 175.5° | 179.9° |
| C6 | C7 | N1 | C8 | 29.2° | 35.5° |
| C6 | C7 | C12 | C13 | 2.8° | 0.4° |
| C6 | C7 | N1 | H7 | 150.8° | 144.2° |
| C7 | C6 | C5 | H5 | 179.8° | 180.0° |
| C6 | C7 | C12 | H14 | 177.2° | 180.0° |
| C7 | N1 | C8 | H7 | 180.0° | 179.7° |
| C7 | N1 | C8 | O3 | 21.0° | 4.8° |
| C7 | N1 | C8 | N2 | 168.5° | 175.2° |
| N1 | C7 | C12 | C13 | 172.8° | 179.8° |
| N1 | C7 | C6 | H6 | 7.2° | 0.1° |
| N1 | C7 | C12 | H14 | 7.2° | 0.2° |
| N1 | C8 | O3 | N2 | 169.8° | 180.0° |
| N1 | C8 | N2 | C9 | 172.2° | 180.0° |
| C8 | N1 | C7 | C12 | 146.3° | 144.4° |
| N1 | C8 | N2 | H8 | 7.8° | 0.0° |
| O3 | C8 | N2 | C9 | 17.2° | 0.0° |
| O3 | C8 | N1 | H7 | 159.1° | 174.9° |
| O3 | C8 | N2 | H8 | 162.8° | 180.0° |
| C8 | N2 | C9 | H8 | 180.0° | 180.0° |
| C8 | N2 | C9 | C10 | 162.8° | 155.0° |
| C8 | N2 | C9 | C11 | 92.7° | 136.4° |
| N2 | C8 | N1 | H7 | 11.4° | 5.1° |
| C8 | N2 | C9 | H9 | 52.5° | 9.3° |
| N2 | C9 | C10 | C11 | 109.0° | 107.5° |
| N2 | C9 | C10 | H9 | 144.8° | 145.0° |
| N2 | C9 | C11 | H9 | 145.3° | 145.1° |
| N2 | C9 | C10 | H11 | 141.5° | 145.1° |
| N2 | C9 | C10 | H10 | 0.4° | 0.0° |
| N2 | C9 | C11 | H13 | 142.1° | 145.0° |
| N2 | C9 | C11 | H12 | 0.9° | 0.0° |
| C9 | C10 | C11 | H11 | 109.4° | 107.5° |
| C9 | C10 | C11 | H10 | 109.4° | 107.5° |
| C10 | C9 | C11 | H9 | 106.2° | 107.4° |
| C9 | C10 | H11 | H10 | 144.8° | 145.7° |
| C10 | C9 | N2 | H8 | 17.2° | 25.0° |
| C10 | C9 | C11 | H13 | 109.4° | 107.6° |
| C10 | C9 | C11 | H12 | 109.4° | 107.5° |
| C11 | C10 | H11 | H10 | 144.8° | 145.7° |
| C10 | C11 | H13 | H12 | 144.9° | 145.7° |
| C11 | C9 | N2 | H8 | 87.3° | 43.6° |
| C9 | C11 | H13 | H12 | 144.8° | 145.6° |
| C7 | C12 | C13 | H14 | 180.0° | 179.6° |
| C7 | C12 | C13 | C4 | 0.1° | 0.6° |
| C12 | C7 | N1 | H7 | 33.7° | 35.9° |
| C12 | C7 | C6 | H6 | 177.3° | 179.9° |
| C7 | C12 | C13 | H15 | 179.9° | 179.7° |
| C12 | C13 | C4 | H15 | 180.0° | 179.8° |
| C13 | C4 | C5 | H5 | 177.1° | 179.8° |
| C4 | C13 | C12 | H14 | 179.9° | 179.8° |
| C2 | C14 | C15 | C20 | 179.6° | 180.0° |
| C2 | C14 | C15 | C16 | 179.6° | 180.0° |
| C2 | C14 | C20 | C18 | 178.1° | 179.4° |
| C2 | C14 | C15 | H16 | 0.4° | 0.3° |
| C2 | C14 | C20 | H20 | 1.9° | 0.3° |
| C14 | C2 | C1 | H2 | 159.8° | 173.5° |
| C14 | C2 | C1 | H3 | 39.8° | 53.5° |
| C14 | C2 | N | H4 | 109.8° | 21.0° |
| C14 | C15 | C16 | H16 | 180.0° | 179.7° |
| C14 | C15 | C16 | C17 | 1.9° | 0.3° |
| C15 | C14 | C20 | C18 | 1.6° | 0.5° |
| C15 | C14 | C20 | H20 | 178.5° | 179.7° |
| C14 | C15 | C16 | H17 | 178.1° | 179.7° |
| C15 | C14 | C2 | H | 134.1° | 160.0° |
| C15 | C16 | C17 | H17 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.5° | 0.0° |
| C16 | C15 | C14 | C20 | 0.8° | 0.0° |
| C15 | C16 | C17 | H18 | 179.5° | 179.4° |
| C16 | C17 | C18 | H18 | 180.0° | 179.5° |
| C16 | C17 | C18 | C19 | 178.9° | 179.4° |
| C16 | C17 | C18 | C20 | 1.8° | 0.5° |
| C17 | C16 | C15 | H16 | 178.1° | 180.0° |
| C17 | C18 | C19 | C20 | 179.2° | 180.0° |
| C17 | C18 | C19 | F | 139.0° | 150.0° |
| C17 | C18 | C19 | F1 | 107.3° | 30.0° |
| C17 | C18 | C20 | C14 | 2.9° | 0.8° |
| C17 | C18 | C20 | H20 | 177.2° | 180.0° |
| C17 | C18 | C19 | H19 | 16.2° | 90.0° |
| C18 | C17 | C16 | H17 | 179.5° | 180.0° |
| C18 | C19 | F | F1 | 117.7° | 120.1° |
| C18 | C19 | F | H19 | 121.6° | 120.0° |
| C18 | C19 | F1 | H19 | 121.7° | 120.0° |
| C19 | C18 | C20 | C14 | 177.9° | 179.1° |
| C19 | C18 | C17 | H18 | 1.0° | 0.0° |
| C19 | C18 | C20 | H20 | 2.0° | 0.0° |
| F | C19 | F1 | H19 | 120.0° | 120.0° |
| F | C19 | C18 | C20 | 41.8° | 30.0° |
| F1 | C19 | C18 | C20 | 71.9° | 150.1° |
| C18 | C20 | C14 | H20 | 180.0° | 179.2° |
| C20 | C18 | C17 | H18 | 178.2° | 180.0° |
| C20 | C18 | C19 | H19 | 164.6° | 89.9° |
| C20 | C14 | C15 | H16 | 179.2° | 179.7° |
| C20 | C14 | C2 | H | 46.3° | 20.0° |
| H5 | C5 | C6 | H6 | 0.2° | 0.0° |
| H11 | C10 | C9 | H9 | 3.2° | 0.0° |
| H11 | C10 | C11 | H13 | 0.0° | 0.0° |
| H11 | C10 | C11 | H12 | 141.2° | 145.0° |
| H10 | C10 | C9 | H9 | 144.4° | 145.0° |
| H10 | C10 | C11 | H13 | 141.2° | 145.0° |
| H10 | C10 | C11 | H12 | 0.0° | 0.0° |
| H15 | C13 | C12 | H14 | 0.1° | 0.0° |
| H16 | C15 | C16 | H17 | 1.9° | 0.0° |
| H18 | C17 | C16 | H17 | 0.6° | 0.5° |
| H | C2 | C1 | H2 | 42.6° | 66.6° |
| H | C2 | C1 | H3 | 77.4° | 173.4° |
| H | C2 | N | H4 | 130.5° | 140.9° |
| H8 | N2 | C9 | H9 | 127.5° | 170.7° |
| H9 | C9 | C11 | H13 | 3.2° | 0.1° |
| H9 | C9 | C11 | H12 | 144.4° | 145.1° |
