A1IR9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | doub | 1.36Å | 1.34Å | |
| C14 | C15 | sing | 1.41Å | 1.44Å | |
| C13 | C12 | sing | 1.46Å | 1.42Å | |
| O1 | C15 | doub | 1.22Å | 1.23Å | |
| C15 | N5 | sing | 1.34Å | 1.40Å | |
| C12 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
| C12 | C22 | sing | 1.41Å | 1.41Å | Aromatic |
| N5 | C22 | sing | 1.37Å | 1.38Å | |
| N5 | C16 | sing | 1.40Å | 1.45Å | |
| C11 | N4 | sing | 1.32Å | 1.32Å | Aromatic |
| C22 | N6 | doub | 1.33Å | 1.33Å | Aromatic |
| C16 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.37Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| N4 | C10 | doub | 1.33Å | 1.35Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| N6 | C10 | sing | 1.33Å | 1.34Å | Aromatic |
| C10 | N3 | sing | 1.38Å | 1.34Å | |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | C9 | sing | 1.40Å | 1.42Å | |
| C9 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
| C24 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | N2 | sing | 1.40Å | 1.40Å | |
| N2 | C5 | sing | 1.46Å | 1.46Å | |
| N2 | C4 | sing | 1.46Å | 1.48Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| N1 | C2 | sing | 1.47Å | 1.47Å | |
| N1 | C3 | sing | 1.47Å | 1.54Å | |
| N1 | C1 | sing | 1.47Å | 1.47Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.08Å | 1.08Å | |
| C8 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H20 | sing | 1.08Å | 1.08Å | |
| C20 | H23 | sing | 1.08Å | 1.08Å | |
| C21 | H24 | sing | 1.08Å | 1.08Å | |
| C24 | H26 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H21 | sing | 1.08Å | 1.08Å | |
| C19 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | C15 | 121.2° | 120.2° |
| C14 | C13 | C12 | 121.3° | 118.3° |
| C14 | C13 | H18 | 119.4° | 120.8° |
| C13 | C14 | H19 | 119.4° | 120.0° |
| C14 | C15 | O1 | 119.7° | 119.1° |
| C14 | C15 | N5 | 117.4° | 121.8° |
| C15 | C14 | H19 | 119.4° | 119.8° |
| C13 | C12 | C11 | 127.2° | 122.0° |
| C13 | C12 | C22 | 118.4° | 119.2° |
| C12 | C13 | H18 | 119.3° | 120.9° |
| O1 | C15 | N5 | 122.9° | 119.0° |
| C15 | N5 | C22 | 121.6° | 120.9° |
| C15 | N5 | C16 | 122.3° | 119.6° |
| C11 | C12 | C22 | 114.4° | 118.8° |
| C12 | C11 | N4 | 123.0° | 118.4° |
| C12 | C11 | H17 | 118.5° | 120.8° |
| C12 | C22 | N5 | 120.1° | 119.5° |
| C12 | C22 | N6 | 122.9° | 118.8° |
| C22 | N5 | C16 | 116.1° | 119.5° |
| N5 | C22 | N6 | 117.0° | 121.8° |
| N5 | C16 | C21 | 120.5° | 120.1° |
| N5 | C16 | C17 | 118.2° | 120.1° |
| C11 | N4 | C10 | 117.0° | 121.2° |
| N4 | C11 | H17 | 118.5° | 120.8° |
| C22 | N6 | C10 | 117.1° | 120.4° |
| C21 | C16 | C17 | 121.1° | 119.8° |
| C16 | C21 | C20 | 119.4° | 120.0° |
| C16 | C21 | H24 | 120.3° | 120.0° |
| C16 | C17 | C18 | 118.8° | 120.0° |
| C16 | C17 | H20 | 120.6° | 120.0° |
| C21 | C20 | C19 | 120.0° | 120.0° |
| C21 | C20 | H23 | 120.0° | 120.0° |
| C20 | C21 | H24 | 120.3° | 120.0° |
| N4 | C10 | N6 | 125.5° | 122.5° |
| N4 | C10 | N3 | 116.5° | 118.8° |
| C17 | C18 | C19 | 120.8° | 120.1° |
| C18 | C17 | H20 | 120.6° | 120.1° |
| C17 | C18 | H21 | 119.6° | 120.0° |
| N6 | C10 | N3 | 118.0° | 118.8° |
| C10 | N3 | C9 | 136.0° | 120.0° |
| C10 | N3 | H16 | 112.0° | 120.0° |
| C20 | C19 | C18 | 119.6° | 120.1° |
| C19 | C20 | H23 | 120.0° | 120.0° |
| C20 | C19 | H22 | 120.2° | 120.0° |
| C19 | C18 | H21 | 119.6° | 120.0° |
| C18 | C19 | H22 | 120.2° | 119.9° |
| N3 | C9 | C8 | 127.5° | 120.0° |
| N3 | C9 | C23 | 113.7° | 120.0° |
| C9 | N3 | H16 | 112.0° | 120.0° |
| C8 | C9 | C23 | 118.8° | 120.0° |
| C9 | C8 | C7 | 120.6° | 120.0° |
| C9 | C8 | H15 | 119.7° | 120.0° |
| C9 | C23 | C24 | 120.6° | 120.0° |
| C9 | C23 | H25 | 119.7° | 120.0° |
| C8 | C7 | C6 | 121.3° | 120.0° |
| C8 | C7 | H14 | 119.4° | 120.1° |
| C7 | C8 | H15 | 119.7° | 120.0° |
| C23 | C24 | C6 | 122.5° | 120.0° |
| C23 | C24 | H26 | 118.8° | 120.0° |
| C24 | C23 | H25 | 119.7° | 120.0° |
| C7 | C6 | C24 | 116.2° | 120.0° |
| C7 | C6 | N2 | 123.5° | 120.0° |
| C6 | C7 | H14 | 119.4° | 119.9° |
| C24 | C6 | N2 | 120.3° | 120.0° |
| C6 | C24 | H26 | 118.7° | 120.0° |
| C6 | N2 | C5 | 121.7° | 120.0° |
| C6 | N2 | C4 | 121.4° | 120.0° |
| C5 | N2 | C4 | 116.8° | 120.0° |
| N2 | C5 | H13 | 109.5° | 109.4° |
| N2 | C5 | H12 | 109.5° | 109.4° |
| N2 | C5 | H11 | 109.5° | 109.5° |
| N2 | C4 | C3 | 120.4° | 109.5° |
| N2 | C4 | H10 | 106.7° | 109.4° |
| N2 | C4 | H9 | 106.7° | 109.4° |
| C4 | C3 | N1 | 122.5° | 109.5° |
| C3 | C4 | H10 | 106.7° | 109.5° |
| C3 | C4 | H9 | 106.7° | 109.5° |
| C4 | C3 | H8 | 106.1° | 109.5° |
| C4 | C3 | H7 | 106.1° | 109.5° |
| C2 | N1 | C3 | 108.6° | 111.0° |
| C2 | N1 | C1 | 107.9° | 111.0° |
| N1 | C2 | H5 | 109.5° | 109.5° |
| N1 | C2 | H6 | 109.5° | 109.5° |
| N1 | C2 | H4 | 109.5° | 109.5° |
| C3 | N1 | C1 | 119.4° | 111.0° |
| N1 | C3 | H8 | 106.1° | 109.5° |
| N1 | C3 | H7 | 106.1° | 109.4° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.4° | 109.5° |
| H10 | C4 | H9 | 109.5° | 109.5° |
| H13 | C5 | H12 | 109.5° | 109.5° |
| H13 | C5 | H11 | 109.5° | 109.5° |
| H12 | C5 | H11 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H5 | C2 | H6 | 109.4° | 109.4° |
| H5 | C2 | H4 | 109.5° | 109.5° |
| H6 | C2 | H4 | 109.5° | 109.4° |
| H8 | C3 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | C15 | H19 | 180.0° | 179.9° |
| C14 | C13 | C12 | H18 | 180.0° | 180.0° |
| C13 | C14 | C15 | O1 | 178.5° | 179.7° |
| C13 | C14 | C15 | N5 | 0.9° | 0.3° |
| C14 | C13 | C12 | C11 | 179.8° | 180.0° |
| C14 | C13 | C12 | C22 | 1.0° | 0.0° |
| C15 | C14 | C13 | C12 | 0.6° | 0.0° |
| C14 | C15 | O1 | N5 | 179.3° | 179.4° |
| C14 | C15 | N5 | C22 | 1.6° | 0.6° |
| C14 | C15 | N5 | C16 | 179.2° | 180.0° |
| C15 | C14 | C13 | H18 | 179.4° | 180.0° |
| C13 | C12 | C11 | C22 | 178.8° | 180.0° |
| C13 | C12 | C22 | N5 | 1.7° | 0.3° |
| C13 | C12 | C11 | N4 | 179.5° | 180.0° |
| C13 | C12 | C22 | N6 | 178.9° | 179.7° |
| C13 | C12 | C11 | H17 | 0.5° | 0.1° |
| C12 | C13 | C14 | H19 | 179.4° | 180.0° |
| O1 | C15 | N5 | C22 | 177.8° | 180.0° |
| O1 | C15 | N5 | C16 | 0.2° | 0.6° |
| O1 | C15 | C14 | H19 | 1.5° | 0.3° |
| C15 | N5 | C22 | C12 | 2.0° | 0.6° |
| C15 | N5 | C22 | C16 | 177.7° | 179.4° |
| C15 | N5 | C22 | N6 | 179.4° | 179.9° |
| C15 | N5 | C16 | C21 | 82.8° | 89.9° |
| C15 | N5 | C16 | C17 | 103.2° | 90.1° |
| N5 | C15 | C14 | H19 | 179.1° | 179.8° |
| C11 | C12 | C22 | N5 | 179.4° | 179.7° |
| C12 | C11 | N4 | H17 | 180.0° | 180.0° |
| C11 | C12 | C22 | N6 | 2.2° | 0.3° |
| C12 | C11 | N4 | C10 | 1.3° | 0.0° |
| C11 | C12 | C13 | H18 | 0.3° | 0.1° |
| C12 | C22 | N5 | N6 | 177.3° | 179.4° |
| C12 | C22 | N5 | C16 | 179.8° | 180.0° |
| C22 | C12 | C11 | N4 | 0.7° | 0.0° |
| C12 | C22 | N6 | C10 | 1.7° | 0.6° |
| C22 | C12 | C13 | H18 | 179.0° | 180.0° |
| C22 | C12 | C11 | H17 | 179.3° | 180.0° |
| C22 | N5 | C16 | C21 | 99.5° | 89.6° |
| C22 | N5 | C16 | C17 | 74.5° | 90.5° |
| N5 | C22 | N6 | C10 | 178.9° | 180.0° |
| C16 | N5 | C22 | N6 | 2.9° | 0.6° |
| N5 | C16 | C21 | C17 | 173.8° | 179.9° |
| N5 | C16 | C21 | C20 | 177.5° | 179.5° |
| N5 | C16 | C17 | C18 | 179.6° | 180.0° |
| N5 | C16 | C17 | H20 | 0.4° | 0.2° |
| N5 | C16 | C21 | H24 | 2.5° | 0.4° |
| C11 | N4 | C10 | N6 | 2.0° | 0.3° |
| C11 | N4 | C10 | N3 | 178.2° | 180.0° |
| C22 | N6 | C10 | N4 | 0.6° | 0.6° |
| C22 | N6 | C10 | N3 | 179.7° | 179.7° |
| C16 | C21 | C20 | H24 | 180.0° | 179.1° |
| C21 | C16 | C17 | C18 | 5.6° | 0.0° |
| C16 | C21 | C20 | C19 | 1.1° | 0.8° |
| C21 | C16 | C17 | H20 | 174.4° | 179.7° |
| C16 | C21 | C20 | H23 | 179.0° | 179.7° |
| C17 | C16 | C21 | C20 | 3.7° | 0.6° |
| C16 | C17 | C18 | H20 | 180.0° | 179.7° |
| C16 | C17 | C18 | C19 | 5.0° | 0.3° |
| C17 | C16 | C21 | H24 | 176.3° | 179.7° |
| C16 | C17 | C18 | H21 | 175.1° | 179.7° |
| C21 | C20 | C19 | H23 | 180.0° | 179.5° |
| C21 | C20 | C19 | C18 | 0.5° | 0.5° |
| C21 | C20 | C19 | H22 | 179.5° | 180.0° |
| N4 | C10 | N6 | N3 | 179.8° | 179.7° |
| N4 | C10 | N3 | C9 | 174.2° | 5.6° |
| N4 | C10 | N3 | H16 | 5.8° | 174.4° |
| C10 | N4 | C11 | H17 | 178.7° | 180.0° |
| C17 | C18 | C19 | C20 | 2.4° | 0.1° |
| C17 | C18 | C19 | H21 | 180.0° | 180.0° |
| C17 | C18 | C19 | H22 | 177.6° | 179.4° |
| N6 | C10 | N3 | C9 | 5.6° | 174.7° |
| N6 | C10 | N3 | H16 | 174.4° | 5.3° |
| C10 | N3 | C9 | H16 | 180.0° | 180.0° |
| C10 | N3 | C9 | C8 | 25.5° | 146.4° |
| C10 | N3 | C9 | C23 | 152.6° | 33.9° |
| C20 | C19 | C18 | H22 | 180.0° | 179.5° |
| C19 | C20 | C21 | H24 | 178.9° | 179.9° |
| C20 | C19 | C18 | H21 | 177.6° | 179.9° |
| C19 | C18 | C17 | H20 | 175.0° | 180.0° |
| C18 | C19 | C20 | H23 | 179.6° | 180.0° |
| N3 | C9 | C8 | C23 | 178.0° | 179.8° |
| N3 | C9 | C8 | C7 | 179.4° | 180.0° |
| N3 | C9 | C23 | C24 | 179.8° | 180.0° |
| N3 | C9 | C8 | H15 | 0.6° | 0.0° |
| N3 | C9 | C23 | H25 | 0.2° | 0.0° |
| C9 | C8 | C7 | H15 | 180.0° | 180.0° |
| C8 | C9 | C23 | C24 | 1.5° | 0.3° |
| C9 | C8 | C7 | C6 | 1.1° | 0.0° |
| C8 | C9 | N3 | H16 | 154.5° | 33.6° |
| C9 | C8 | C7 | H14 | 178.9° | 180.0° |
| C8 | C9 | C23 | H25 | 178.5° | 179.7° |
| C23 | C9 | C8 | C7 | 1.4° | 0.3° |
| C9 | C23 | C24 | H25 | 180.0° | 180.0° |
| C9 | C23 | C24 | C6 | 1.3° | 0.0° |
| C23 | C9 | N3 | H16 | 27.4° | 146.1° |
| C23 | C9 | C8 | H15 | 178.6° | 179.8° |
| C9 | C23 | C24 | H26 | 178.7° | 179.9° |
| C8 | C7 | C6 | H14 | 180.0° | 180.0° |
| C8 | C7 | C6 | C24 | 0.9° | 0.3° |
| C8 | C7 | C6 | N2 | 179.8° | 180.0° |
| C23 | C24 | C6 | C7 | 0.9° | 0.3° |
| C23 | C24 | C6 | H26 | 180.0° | 179.9° |
| C23 | C24 | C6 | N2 | 179.7° | 180.0° |
| C7 | C6 | C24 | N2 | 179.3° | 179.7° |
| C7 | C6 | N2 | C5 | 5.7° | 0.0° |
| C7 | C6 | N2 | C4 | 172.0° | 180.0° |
| C6 | C7 | C8 | H15 | 178.9° | 180.0° |
| C7 | C6 | C24 | H26 | 179.1° | 179.7° |
| C24 | C6 | N2 | C5 | 175.0° | 179.7° |
| C24 | C6 | N2 | C4 | 7.3° | 0.3° |
| C24 | C6 | C7 | H14 | 179.1° | 179.8° |
| C6 | C24 | C23 | H25 | 178.7° | 180.0° |
| C6 | N2 | C5 | C4 | 177.9° | 180.0° |
| C6 | N2 | C4 | C3 | 92.9° | 90.0° |
| C6 | N2 | C4 | H10 | 28.7° | 30.0° |
| C6 | N2 | C4 | H9 | 145.5° | 150.0° |
| C6 | N2 | C5 | H13 | 180.0° | 90.1° |
| C6 | N2 | C5 | H12 | 60.0° | 150.0° |
| C6 | N2 | C5 | H11 | 60.0° | 30.0° |
| N2 | C6 | C7 | H14 | 0.2° | 0.1° |
| N2 | C6 | C24 | H26 | 0.3° | 0.0° |
| C5 | N2 | C4 | C3 | 89.3° | 90.0° |
| C5 | N2 | C4 | H10 | 149.2° | 150.0° |
| C5 | N2 | C4 | H9 | 32.3° | 30.0° |
| N2 | C5 | H13 | H12 | 120.0° | 119.9° |
| N2 | C5 | H13 | H11 | 120.0° | 120.0° |
| N2 | C5 | H12 | H11 | 120.0° | 120.0° |
| N2 | C4 | C3 | H10 | 121.5° | 120.0° |
| N2 | C4 | C3 | H9 | 121.5° | 120.0° |
| N2 | C4 | C3 | N1 | 98.2° | 180.0° |
| N2 | C4 | H10 | H9 | 115.0° | 119.9° |
| C4 | N2 | C5 | H13 | 2.1° | 90.0° |
| C4 | N2 | C5 | H12 | 117.9° | 30.0° |
| C4 | N2 | C5 | H11 | 122.1° | 150.0° |
| N2 | C4 | C3 | H8 | 140.1° | 60.0° |
| N2 | C4 | C3 | H7 | 23.6° | 60.0° |
| C4 | C3 | N1 | C2 | 172.3° | 66.0° |
| C4 | C3 | N1 | H8 | 121.8° | 120.0° |
| C4 | C3 | N1 | H7 | 121.8° | 120.0° |
| C4 | C3 | N1 | C1 | 63.5° | 170.0° |
| C3 | C4 | H10 | H9 | 115.1° | 120.1° |
| C4 | C3 | H8 | H7 | 114.2° | 120.1° |
| C2 | N1 | C3 | C1 | 124.2° | 123.9° |
| C2 | N1 | C1 | H1 | 180.0° | 56.1° |
| C2 | N1 | C1 | H2 | 60.0° | 176.0° |
| C2 | N1 | C1 | H3 | 60.0° | 63.9° |
| N1 | C2 | H5 | H6 | 120.0° | 120.0° |
| N1 | C2 | H5 | H4 | 120.0° | 120.0° |
| N1 | C2 | H6 | H4 | 120.0° | 120.0° |
| C2 | N1 | C3 | H8 | 65.9° | 54.0° |
| C2 | N1 | C3 | H7 | 50.5° | 173.9° |
| N1 | C3 | C4 | H10 | 23.4° | 60.0° |
| N1 | C3 | C4 | H9 | 140.3° | 60.0° |
| C3 | N1 | C1 | H1 | 55.4° | 180.0° |
| C3 | N1 | C1 | H2 | 64.5° | 60.1° |
| C3 | N1 | C1 | H3 | 175.5° | 60.0° |
| C3 | N1 | C2 | H5 | 180.0° | 60.0° |
| C3 | N1 | C2 | H6 | 60.0° | 180.0° |
| C3 | N1 | C2 | H4 | 60.0° | 60.0° |
| N1 | C3 | H8 | H7 | 114.1° | 119.9° |
| N1 | C1 | H1 | H2 | 120.0° | 120.0° |
| N1 | C1 | H1 | H3 | 120.0° | 120.0° |
| N1 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | N1 | C2 | H5 | 49.2° | 176.1° |
| C1 | N1 | C2 | H6 | 70.8° | 56.1° |
| C1 | N1 | C2 | H4 | 169.2° | 63.9° |
| C1 | N1 | C3 | H8 | 58.3° | 69.9° |
| C1 | N1 | C3 | H7 | 174.7° | 50.0° |
| H10 | C4 | C3 | H8 | 98.4° | 180.0° |
| H10 | C4 | C3 | H7 | 145.2° | 60.0° |
| H9 | C4 | C3 | H8 | 18.5° | 60.0° |
| H9 | C4 | C3 | H7 | 97.9° | NaN° |
| H13 | C5 | H12 | H11 | 120.0° | 120.1° |
| H14 | C7 | C8 | H15 | 1.1° | 0.0° |
| H18 | C13 | C14 | H19 | 0.6° | 0.0° |
| H20 | C17 | C18 | H21 | 4.9° | 0.0° |
| H23 | C20 | C21 | H24 | 1.0° | 0.6° |
| H23 | C20 | C19 | H22 | 0.4° | 0.5° |
| H26 | C24 | C23 | H25 | 1.3° | 0.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H5 | C2 | H6 | H4 | 120.0° | 119.9° |
| H21 | C18 | C19 | H22 | 2.4° | 0.6° |
