A1AIF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N01 | doub | 1.31Å | 1.34Å | Aromatic |
| C01 | C09 | sing | 1.39Å | 1.38Å | Aromatic |
| N01 | C02 | sing | 1.34Å | 1.33Å | Aromatic |
| C02 | C03 | doub | 1.41Å | 1.37Å | Aromatic |
| C02 | C07 | sing | 1.41Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.36Å | Aromatic |
| C03 | N04 | sing | 1.39Å | 1.45Å | |
| C04 | C05 | doub | 1.39Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.36Å | 1.39Å | Aromatic |
| C06 | C07 | doub | 1.40Å | 1.40Å | Aromatic |
| C07 | C08 | sing | 1.42Å | 1.38Å | Aromatic |
| C08 | C09 | doub | 1.39Å | 1.36Å | Aromatic |
| C08 | C10 | sing | 1.48Å | 1.53Å | |
| C10 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C14 | sing | 1.40Å | 1.35Å | Aromatic |
| C11 | N02 | sing | 1.31Å | 1.35Å | Aromatic |
| N02 | C12 | doub | 1.33Å | 1.35Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| C12 | C15 | sing | 1.43Å | 1.52Å | |
| C13 | C14 | doub | 1.38Å | 1.35Å | Aromatic |
| C15 | N03 | trip | 1.14Å | 1.13Å | |
| N04 | C16 | sing | 1.47Å | 1.45Å | |
| C16 | C17 | sing | 1.51Å | 1.52Å | |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | O01 | sing | 1.36Å | 1.40Å | |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| O01 | C23 | sing | 1.43Å | 1.40Å | |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| C23 | C25 | sing | 1.53Å | 1.52Å | |
| C01 | H01 | sing | 1.08Å | 1.08Å | |
| C04 | H02 | sing | 1.08Å | 1.08Å | |
| C05 | H03 | sing | 1.08Å | 1.08Å | |
| C06 | H04 | sing | 1.08Å | 1.08Å | |
| C09 | H05 | sing | 1.08Å | 1.08Å | |
| C11 | H06 | sing | 1.08Å | 1.08Å | |
| C13 | H07 | sing | 1.08Å | 1.08Å | |
| C14 | H08 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C22 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C24 | H19 | sing | 1.09Å | 1.10Å | |
| C24 | H17 | sing | 1.09Å | 1.10Å | |
| C24 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| N04 | H09 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C01 | C09 | 119.6° | 121.9° |
| C01 | N01 | C02 | 120.6° | 121.8° |
| N01 | C01 | H01 | 120.2° | 119.0° |
| C01 | C09 | C08 | 120.6° | 119.6° |
| C09 | C01 | H01 | 120.2° | 119.1° |
| C01 | C09 | H05 | 119.7° | 120.2° |
| N01 | C02 | C03 | 116.0° | 120.9° |
| N01 | C02 | C07 | 121.9° | 120.0° |
| C03 | C02 | C07 | 122.1° | 119.0° |
| C02 | C03 | C04 | 120.1° | 119.5° |
| C02 | C03 | N04 | 119.2° | 120.3° |
| C02 | C07 | C06 | 116.7° | 119.8° |
| C02 | C07 | C08 | 117.8° | 118.9° |
| C04 | C03 | N04 | 120.6° | 120.3° |
| C03 | C04 | C05 | 120.5° | 120.8° |
| C03 | C04 | H02 | 119.7° | 119.6° |
| C03 | N04 | C16 | 125.1° | 120.0° |
| C03 | N04 | H09 | 105.4° | 120.0° |
| C04 | C05 | C06 | 119.1° | 120.9° |
| C05 | C04 | H02 | 119.8° | 119.6° |
| C04 | C05 | H03 | 120.4° | 119.6° |
| C05 | C06 | C07 | 121.4° | 119.9° |
| C06 | C05 | H03 | 120.5° | 119.5° |
| C05 | C06 | H04 | 119.3° | 120.1° |
| C06 | C07 | C08 | 125.5° | 121.3° |
| C07 | C06 | H04 | 119.3° | 120.0° |
| C07 | C08 | C09 | 119.6° | 117.8° |
| C07 | C08 | C10 | 123.2° | 121.1° |
| C09 | C08 | C10 | 117.1° | 121.1° |
| C08 | C09 | H05 | 119.7° | 120.2° |
| C08 | C10 | C11 | 121.3° | 120.4° |
| C08 | C10 | C14 | 119.6° | 120.4° |
| C11 | C10 | C14 | 119.0° | 119.1° |
| C10 | C11 | N02 | 121.1° | 120.7° |
| C10 | C11 | H06 | 119.5° | 119.7° |
| C10 | C14 | C13 | 120.3° | 118.4° |
| C10 | C14 | H08 | 119.9° | 120.8° |
| C11 | N02 | C12 | 119.2° | 121.8° |
| N02 | C11 | H06 | 119.5° | 119.6° |
| N02 | C12 | C13 | 120.4° | 120.8° |
| N02 | C12 | C15 | 121.8° | 119.6° |
| C13 | C12 | C15 | 117.8° | 119.6° |
| C12 | C13 | C14 | 120.1° | 119.2° |
| C12 | C13 | H07 | 120.0° | 120.4° |
| C12 | C15 | N03 | 179.3° | 180.0° |
| C14 | C13 | H07 | 120.0° | 120.4° |
| C13 | C14 | H08 | 119.9° | 120.8° |
| N04 | C16 | C17 | 106.3° | 109.4° |
| N04 | C16 | H11 | 110.3° | 109.5° |
| N04 | C16 | H10 | 110.3° | 109.4° |
| C16 | N04 | H09 | 105.4° | 120.0° |
| C16 | C17 | C18 | 118.5° | 119.9° |
| C16 | C17 | C22 | 121.8° | 120.0° |
| C17 | C16 | H11 | 110.2° | 109.4° |
| C17 | C16 | H10 | 110.3° | 109.5° |
| C18 | C17 | C22 | 119.7° | 120.1° |
| C17 | C18 | C19 | 120.4° | 120.0° |
| C17 | C18 | H12 | 119.8° | 120.0° |
| C17 | C22 | C21 | 119.8° | 120.1° |
| C17 | C22 | H15 | 120.1° | 120.0° |
| C18 | C19 | C20 | 120.3° | 120.0° |
| C19 | C18 | H12 | 119.8° | 120.0° |
| C18 | C19 | H13 | 119.8° | 120.0° |
| C19 | C20 | C21 | 119.2° | 119.9° |
| C19 | C20 | O01 | 121.7° | 120.0° |
| C20 | C19 | H13 | 119.8° | 120.0° |
| C21 | C20 | O01 | 119.0° | 120.1° |
| C20 | C21 | C22 | 120.5° | 120.0° |
| C20 | C21 | H14 | 119.8° | 120.0° |
| C20 | O01 | C23 | 120.2° | 117.0° |
| C22 | C21 | H14 | 119.7° | 120.0° |
| C21 | C22 | H15 | 120.1° | 120.0° |
| O01 | C23 | C24 | 113.1° | 109.5° |
| O01 | C23 | C25 | 110.2° | 109.5° |
| O01 | C23 | H16 | 108.8° | 109.4° |
| C24 | C23 | C25 | 109.8° | 109.5° |
| C24 | C23 | H16 | 107.3° | 109.5° |
| C23 | C24 | H19 | 109.5° | 109.5° |
| C23 | C24 | H17 | 109.4° | 109.5° |
| C23 | C24 | H18 | 109.5° | 109.5° |
| C25 | C23 | H16 | 107.3° | 109.5° |
| C23 | C25 | H22 | 109.5° | 109.5° |
| C23 | C25 | H21 | 109.4° | 109.5° |
| C23 | C25 | H20 | 109.5° | 109.5° |
| H11 | C16 | H10 | 109.5° | 109.6° |
| H19 | C24 | H17 | 109.5° | 109.4° |
| H19 | C24 | H18 | 109.4° | 109.5° |
| H17 | C24 | H18 | 109.5° | 109.5° |
| H22 | C25 | H21 | 109.5° | 109.4° |
| H22 | C25 | H20 | 109.5° | 109.5° |
| H21 | C25 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C01 | C09 | H01 | 180.0° | 179.6° |
| C01 | N01 | C02 | C03 | 179.3° | 179.9° |
| C01 | N01 | C02 | C07 | 0.3° | 0.0° |
| N01 | C01 | C09 | C08 | 1.0° | 0.1° |
| N01 | C01 | C09 | H05 | 179.0° | 180.0° |
| C09 | C01 | N01 | C02 | 0.4° | 0.1° |
| C01 | C09 | C08 | C07 | 1.6° | 0.0° |
| C01 | C09 | C08 | H05 | 180.0° | 180.0° |
| C01 | C09 | C08 | C10 | 179.3° | 179.9° |
| N01 | C02 | C03 | C07 | 179.6° | 180.0° |
| N01 | C02 | C03 | C04 | 178.4° | 179.9° |
| N01 | C02 | C03 | N04 | 1.5° | 0.0° |
| N01 | C02 | C07 | C06 | 179.9° | 180.0° |
| N01 | C02 | C07 | C08 | 0.8° | 0.0° |
| C02 | N01 | C01 | H01 | 179.7° | 179.7° |
| C02 | C03 | C04 | N04 | 176.9° | 179.9° |
| C02 | C03 | C04 | C05 | 2.8° | 0.1° |
| C03 | C02 | C07 | C06 | 0.4° | 0.0° |
| C03 | C02 | C07 | C08 | 178.7° | 180.0° |
| C02 | C03 | N04 | C16 | 163.3° | 180.0° |
| C02 | C03 | C04 | H02 | 177.2° | 180.0° |
| C02 | C03 | N04 | H09 | 41.2° | 0.0° |
| C07 | C02 | C03 | C04 | 2.0° | 0.0° |
| C07 | C02 | C03 | N04 | 178.9° | 180.0° |
| C02 | C07 | C06 | C05 | 0.5° | 0.0° |
| C02 | C07 | C06 | C08 | 179.0° | 180.0° |
| C02 | C07 | C08 | C09 | 1.5° | 0.0° |
| C02 | C07 | C08 | C10 | 179.1° | 180.0° |
| C02 | C07 | C06 | H04 | 179.4° | 179.9° |
| C03 | C04 | C05 | H02 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 1.8° | 0.1° |
| C04 | C03 | N04 | C16 | 19.9° | 0.0° |
| C03 | C04 | C05 | H03 | 178.2° | 180.0° |
| C04 | C03 | N04 | H09 | 142.0° | 180.0° |
| N04 | C03 | C04 | C05 | 179.6° | 180.0° |
| C03 | N04 | C16 | H09 | 122.1° | 180.0° |
| C03 | N04 | C16 | C17 | 170.9° | 179.9° |
| N04 | C03 | C04 | H02 | 0.4° | 0.1° |
| C03 | N04 | C16 | H11 | 69.6° | 60.0° |
| C03 | N04 | C16 | H10 | 51.4° | 60.1° |
| C04 | C05 | C06 | H03 | 180.0° | 179.9° |
| C04 | C05 | C06 | C07 | 0.2° | 0.0° |
| C04 | C05 | C06 | H04 | 179.8° | 180.0° |
| C05 | C06 | C07 | H04 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 179.6° | 180.0° |
| C06 | C05 | C04 | H02 | 178.1° | 180.0° |
| C06 | C07 | C08 | C09 | 179.5° | 180.0° |
| C06 | C07 | C08 | C10 | 1.9° | 0.0° |
| C07 | C06 | C05 | H03 | 179.8° | 179.9° |
| C07 | C08 | C09 | C10 | 177.7° | 180.0° |
| C07 | C08 | C10 | C11 | 130.1° | 50.0° |
| C07 | C08 | C10 | C14 | 53.6° | 129.7° |
| C08 | C07 | C06 | H04 | 0.4° | 0.1° |
| C07 | C08 | C09 | H05 | 178.4° | 180.0° |
| C09 | C08 | C10 | C11 | 52.3° | 130.0° |
| C09 | C08 | C10 | C14 | 124.0° | 50.2° |
| C08 | C09 | C01 | H01 | 179.0° | 179.7° |
| C08 | C10 | C11 | C14 | 176.3° | 179.8° |
| C08 | C10 | C11 | N02 | 179.2° | 179.9° |
| C08 | C10 | C14 | C13 | 179.5° | 180.0° |
| C10 | C08 | C09 | H05 | 0.7° | 0.0° |
| C08 | C10 | C11 | H06 | 0.8° | 0.0° |
| C08 | C10 | C14 | H08 | 0.6° | 0.0° |
| C10 | C11 | N02 | H06 | 180.0° | 179.9° |
| C10 | C11 | N02 | C12 | 1.5° | 0.1° |
| C11 | C10 | C14 | C13 | 3.1° | 0.2° |
| C11 | C10 | C14 | H08 | 176.9° | 179.7° |
| C14 | C10 | C11 | N02 | 2.9° | 0.3° |
| C10 | C14 | C13 | C12 | 2.1° | 0.0° |
| C10 | C14 | C13 | H08 | 180.0° | 180.0° |
| C14 | C10 | C11 | H06 | 177.1° | 179.8° |
| C10 | C14 | C13 | H07 | 177.9° | 180.0° |
| C11 | N02 | C12 | C13 | 0.4° | 0.2° |
| C11 | N02 | C12 | C15 | 180.0° | 180.0° |
| N02 | C12 | C13 | C15 | 179.6° | 179.8° |
| N02 | C12 | C13 | C14 | 0.7° | 0.2° |
| N02 | C12 | C15 | N03 | 172.7° | 164.2° |
| C12 | N02 | C11 | H06 | 178.4° | 180.0° |
| N02 | C12 | C13 | H07 | 179.3° | 179.8° |
| C12 | C13 | C14 | H07 | 180.0° | 180.0° |
| C13 | C12 | C15 | N03 | 7.7° | 16.0° |
| C12 | C13 | C14 | H08 | 177.9° | 180.0° |
| C15 | C12 | C13 | C14 | 179.7° | 180.0° |
| C15 | C12 | C13 | H07 | 0.3° | 0.0° |
| N04 | C16 | C17 | H11 | 119.5° | 119.9° |
| N04 | C16 | C17 | H10 | 119.5° | 120.0° |
| N04 | C16 | C17 | C18 | 126.2° | 90.1° |
| N04 | C16 | C17 | C22 | 54.2° | 90.3° |
| N04 | C16 | H11 | H10 | 121.5° | 120.0° |
| C16 | C17 | C18 | C22 | 179.6° | 179.7° |
| C16 | C17 | C18 | C19 | 178.9° | 180.0° |
| C16 | C17 | C22 | C21 | 179.4° | 179.8° |
| C17 | C16 | H11 | H10 | 121.4° | 120.1° |
| C16 | C17 | C18 | H12 | 1.1° | 0.1° |
| C16 | C17 | C22 | H15 | 0.6° | 0.0° |
| C17 | C16 | N04 | H09 | 48.8° | 0.0° |
| C17 | C18 | C19 | H12 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 1.6° | 0.0° |
| C18 | C17 | C22 | C21 | 1.1° | 0.6° |
| C18 | C17 | C16 | H11 | 6.7° | 150.0° |
| C18 | C17 | C16 | H10 | 114.3° | 29.9° |
| C17 | C18 | C19 | H13 | 178.4° | 179.9° |
| C18 | C17 | C22 | H15 | 178.9° | 179.6° |
| C22 | C17 | C18 | C19 | 1.5° | 0.3° |
| C17 | C22 | C21 | C20 | 0.7° | 0.5° |
| C17 | C22 | C21 | H15 | 180.0° | 179.8° |
| C22 | C17 | C16 | H11 | 173.7° | 29.7° |
| C22 | C17 | C16 | H10 | 65.3° | 149.8° |
| C22 | C17 | C18 | H12 | 178.5° | 179.8° |
| C17 | C22 | C21 | H14 | 179.3° | 179.8° |
| C18 | C19 | C20 | H13 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 1.2° | 0.0° |
| C18 | C19 | C20 | O01 | 179.5° | 180.0° |
| C19 | C20 | C21 | O01 | 178.3° | 180.0° |
| C19 | C20 | C21 | C22 | 0.7° | 0.2° |
| C19 | C20 | O01 | C23 | 15.8° | 5.4° |
| C20 | C19 | C18 | H12 | 178.4° | 179.9° |
| C19 | C20 | C21 | H14 | 179.3° | 179.9° |
| C20 | C21 | C22 | H14 | 180.0° | 179.7° |
| C21 | C20 | O01 | C23 | 165.9° | 174.6° |
| C21 | C20 | C19 | H13 | 178.9° | 179.9° |
| C20 | C21 | C22 | H15 | 179.4° | 179.7° |
| O01 | C20 | C21 | C22 | 179.1° | 179.7° |
| C20 | O01 | C23 | C24 | 70.3° | 84.8° |
| C20 | O01 | C23 | C25 | 166.3° | 155.1° |
| O01 | C20 | C19 | H13 | 0.5° | 0.1° |
| O01 | C20 | C21 | H14 | 0.9° | 0.0° |
| C20 | O01 | C23 | H16 | 48.8° | 35.2° |
| O01 | C23 | C24 | C25 | 123.6° | 120.0° |
| O01 | C23 | C24 | H16 | 120.0° | 120.0° |
| O01 | C23 | C25 | H16 | 118.4° | 119.9° |
| O01 | C23 | C24 | H19 | 180.0° | 59.9° |
| O01 | C23 | C24 | H17 | 60.0° | 60.0° |
| O01 | C23 | C24 | H18 | 60.0° | 180.0° |
| O01 | C23 | C25 | H22 | 180.0° | 60.0° |
| O01 | C23 | C25 | H21 | 60.0° | 60.0° |
| O01 | C23 | C25 | H20 | 60.0° | 180.0° |
| C24 | C23 | C25 | H16 | 116.3° | 120.0° |
| C23 | C24 | H19 | H17 | 120.0° | 119.9° |
| C23 | C24 | H19 | H18 | 120.0° | 120.1° |
| C23 | C24 | H17 | H18 | 120.0° | 120.0° |
| C24 | C23 | C25 | H22 | 54.7° | 60.0° |
| C24 | C23 | C25 | H21 | 65.3° | 180.0° |
| C24 | C23 | C25 | H20 | 174.7° | 60.0° |
| C25 | C23 | C24 | H19 | 56.4° | 180.0° |
| C25 | C23 | C24 | H17 | 176.4° | 60.0° |
| C25 | C23 | C24 | H18 | 63.6° | 60.0° |
| C23 | C25 | H22 | H21 | 120.0° | 120.0° |
| C23 | C25 | H22 | H20 | 120.0° | 120.0° |
| C23 | C25 | H21 | H20 | 120.0° | 120.0° |
| H01 | C01 | C09 | H05 | 1.0° | 0.3° |
| H02 | C04 | C05 | H03 | 1.9° | 0.1° |
| H03 | C05 | C06 | H04 | 0.1° | 0.1° |
| H07 | C13 | C14 | H08 | 2.1° | 0.0° |
| H11 | C16 | N04 | H09 | 168.3° | 119.9° |
| H10 | C16 | N04 | H09 | 70.7° | 120.0° |
| H12 | C18 | C19 | H13 | 1.6° | 0.0° |
| H14 | C21 | C22 | H15 | 0.6° | 0.0° |
| H16 | C23 | C24 | H19 | 60.0° | 60.0° |
| H16 | C23 | C24 | H17 | 60.0° | 179.9° |
| H16 | C23 | C24 | H18 | 180.0° | 60.1° |
| H16 | C23 | C25 | H22 | 61.7° | 180.0° |
| H16 | C23 | C25 | H21 | 178.3° | 60.0° |
| H16 | C23 | C25 | H20 | 58.4° | 60.1° |
| H19 | C24 | H17 | H18 | 120.0° | 120.0° |
| H22 | C25 | H21 | H20 | 120.0° | 120.0° |
