A1ADX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.37Å | 1.38Å | Aromatic |
| C19 | N5 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C4 | doub | 1.41Å | 1.41Å | Aromatic |
| N5 | C18 | sing | 1.37Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.47Å | 1.44Å | Aromatic |
| C18 | C5 | doub | 1.36Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.47Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C14 | N4 | sing | 1.47Å | 1.47Å | |
| C15 | C11 | sing | 1.53Å | 1.53Å | |
| C6 | C17 | doub | 1.39Å | 1.34Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| N4 | C13 | sing | 1.47Å | 1.47Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C10 | N3 | sing | 1.46Å | 1.46Å | |
| C7 | C8 | doub | 1.36Å | 1.37Å | Aromatic |
| C16 | N3 | sing | 1.38Å | 1.36Å | Aromatic |
| C16 | C9 | doub | 1.41Å | 1.39Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.35Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | N1 | sing | 1.35Å | 1.37Å | Aromatic |
| N2 | N1 | doub | 1.29Å | 1.30Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| N4 | H22 | sing | 1.01Å | 1.00Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| N5 | H20 | sing | 0.97Å | 1.00Å | |
| C20 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C1 | C2 | 121.4° | 120.7° |
| C1 | C20 | C19 | 117.2° | 119.8° |
| C20 | C1 | H1 | 119.3° | 119.7° |
| C1 | C20 | H21 | 121.4° | 120.1° |
| C1 | C2 | C3 | 121.5° | 120.5° |
| C2 | C1 | H1 | 119.4° | 119.7° |
| C1 | C2 | H2 | 119.2° | 119.8° |
| C20 | C19 | N5 | 130.1° | 133.3° |
| C20 | C19 | C4 | 122.5° | 119.3° |
| C19 | C20 | H21 | 121.4° | 120.1° |
| C2 | C3 | C4 | 118.7° | 119.8° |
| C3 | C2 | H2 | 119.2° | 119.7° |
| C2 | C3 | H3 | 120.6° | 120.1° |
| N5 | C19 | C4 | 107.3° | 107.4° |
| C19 | N5 | C18 | 109.6° | 110.1° |
| C19 | N5 | H20 | 125.2° | 124.9° |
| C19 | C4 | C3 | 118.6° | 120.0° |
| C19 | C4 | C5 | 107.0° | 106.0° |
| N5 | C18 | C5 | 109.8° | 109.8° |
| N5 | C18 | H19 | 125.1° | 125.1° |
| C18 | N5 | H20 | 125.2° | 124.9° |
| C3 | C4 | C5 | 134.5° | 134.0° |
| C4 | C3 | H3 | 120.6° | 120.1° |
| C4 | C5 | C18 | 106.3° | 106.7° |
| C4 | C5 | C6 | 126.1° | 126.7° |
| C18 | C5 | C6 | 127.5° | 126.6° |
| C5 | C18 | H19 | 125.1° | 125.1° |
| C5 | C6 | C17 | 121.2° | 119.9° |
| C5 | C6 | C7 | 119.3° | 119.9° |
| C15 | C14 | N4 | 110.1° | 109.6° |
| C14 | C15 | C11 | 111.9° | 109.3° |
| C15 | C14 | H15 | 109.3° | 109.4° |
| C15 | C14 | H14 | 109.3° | 109.5° |
| C14 | C15 | H16 | 108.9° | 109.5° |
| C14 | C15 | H17 | 108.9° | 109.5° |
| C14 | N4 | C13 | 112.4° | 111.2° |
| C14 | N4 | H22 | 108.7° | 111.0° |
| N4 | C14 | H15 | 109.3° | 109.3° |
| N4 | C14 | H14 | 109.3° | 109.6° |
| C15 | C11 | C12 | 109.9° | 109.2° |
| C15 | C11 | C10 | 113.4° | 109.5° |
| C15 | C11 | H8 | 106.8° | 109.6° |
| C11 | C15 | H16 | 108.9° | 109.5° |
| C11 | C15 | H17 | 108.9° | 109.6° |
| C17 | C6 | C7 | 119.5° | 120.1° |
| C6 | C17 | C16 | 119.0° | 119.5° |
| C6 | C17 | H18 | 120.5° | 120.2° |
| C6 | C7 | C8 | 122.8° | 120.7° |
| C6 | C7 | H4 | 118.6° | 119.7° |
| C17 | C16 | N3 | 133.6° | 133.8° |
| C17 | C16 | C9 | 121.6° | 120.1° |
| C16 | C17 | H18 | 120.5° | 120.3° |
| N4 | C13 | C12 | 111.1° | 109.5° |
| N4 | C13 | H12 | 109.1° | 109.4° |
| N4 | C13 | H11 | 109.1° | 109.4° |
| C13 | N4 | H22 | 108.8° | 111.0° |
| C11 | C12 | C13 | 111.8° | 109.3° |
| C12 | C11 | C10 | 112.6° | 109.5° |
| C12 | C11 | H8 | 106.9° | 109.5° |
| C11 | C12 | H9 | 108.9° | 109.5° |
| C11 | C12 | H10 | 108.9° | 109.6° |
| C13 | C12 | H9 | 108.9° | 109.5° |
| C13 | C12 | H10 | 108.9° | 109.5° |
| C12 | C13 | H12 | 109.0° | 109.5° |
| C12 | C13 | H11 | 109.1° | 109.5° |
| C11 | C10 | N3 | 110.1° | 109.5° |
| C11 | C10 | H7 | 109.3° | 109.5° |
| C11 | C10 | H6 | 109.3° | 109.5° |
| C10 | C11 | H8 | 106.7° | 109.5° |
| C10 | N3 | C16 | 130.4° | 126.8° |
| C10 | N3 | N2 | 120.8° | 126.8° |
| N3 | C10 | H7 | 109.3° | 109.5° |
| N3 | C10 | H6 | 109.3° | 109.5° |
| C7 | C8 | C9 | 117.2° | 120.1° |
| C8 | C7 | H4 | 118.6° | 119.7° |
| C7 | C8 | H5 | 121.4° | 120.0° |
| N3 | C16 | C9 | 104.7° | 106.1° |
| C16 | N3 | N2 | 108.7° | 106.4° |
| C16 | C9 | C8 | 120.0° | 119.4° |
| C16 | C9 | N1 | 108.9° | 107.6° |
| N3 | N2 | N1 | 110.2° | 109.4° |
| C8 | C9 | N1 | 131.1° | 132.9° |
| C9 | C8 | H5 | 121.4° | 119.9° |
| C9 | N1 | N2 | 107.5° | 110.4° |
| H7 | C10 | H6 | 109.5° | 109.4° |
| H9 | C12 | H10 | 109.5° | 109.5° |
| H12 | C13 | H11 | 109.5° | 109.5° |
| H15 | C14 | H14 | 109.5° | 109.4° |
| H16 | C15 | H17 | 109.4° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C1 | C2 | H1 | 180.0° | 179.6° |
| C1 | C20 | C19 | H21 | 180.0° | 180.0° |
| C20 | C1 | C2 | C3 | 3.1° | 0.1° |
| C1 | C20 | C19 | N5 | 180.0° | 179.9° |
| C1 | C20 | C19 | C4 | 0.6° | 0.0° |
| C20 | C1 | C2 | H2 | 176.9° | 180.0° |
| C2 | C1 | C20 | C19 | 1.8° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 3.0° | 0.1° |
| C1 | C2 | C3 | H3 | 177.0° | 179.9° |
| C2 | C1 | C20 | H21 | 178.2° | 179.9° |
| C20 | C19 | N5 | C4 | 179.5° | 180.0° |
| C20 | C19 | N5 | C18 | 179.9° | 179.9° |
| C20 | C19 | C4 | C3 | 0.6° | 0.0° |
| C20 | C19 | C4 | C5 | 179.6° | 179.9° |
| C19 | C20 | C1 | H1 | 178.2° | 179.7° |
| C20 | C19 | N5 | H20 | 0.1° | 0.1° |
| C2 | C3 | C4 | C19 | 1.7° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 178.5° | 180.0° |
| C3 | C2 | C1 | H1 | 176.9° | 179.7° |
| C19 | N5 | C18 | H20 | 180.0° | 179.9° |
| N5 | C19 | C4 | C3 | 179.9° | 179.9° |
| N5 | C19 | C4 | C5 | 0.1° | 0.0° |
| C19 | N5 | C18 | C5 | 1.0° | 0.0° |
| C19 | N5 | C18 | H19 | 179.0° | 180.0° |
| N5 | C19 | C20 | H21 | 0.0° | 0.1° |
| C4 | C19 | N5 | C18 | 0.6° | 0.0° |
| C19 | C4 | C3 | C5 | 179.7° | 179.9° |
| C19 | C4 | C5 | C18 | 0.5° | 0.0° |
| C19 | C4 | C5 | C6 | 176.9° | 180.0° |
| C19 | C4 | C3 | H3 | 178.3° | 179.9° |
| C4 | C19 | N5 | H20 | 179.4° | 179.9° |
| C4 | C19 | C20 | H21 | 179.4° | 180.0° |
| N5 | C18 | C5 | C4 | 0.9° | 0.0° |
| N5 | C18 | C5 | H19 | 180.0° | 180.0° |
| N5 | C18 | C5 | C6 | 177.3° | 180.0° |
| C3 | C4 | C5 | C18 | 179.3° | 179.9° |
| C3 | C4 | C5 | C6 | 2.8° | 0.1° |
| C4 | C3 | C2 | H2 | 177.0° | 180.0° |
| C4 | C5 | C18 | C6 | 176.4° | 180.0° |
| C4 | C5 | C6 | C17 | 42.9° | 130.0° |
| C4 | C5 | C6 | C7 | 134.6° | 49.7° |
| C5 | C4 | C3 | H3 | 1.4° | 0.0° |
| C4 | C5 | C18 | H19 | 179.1° | 180.0° |
| C18 | C5 | C6 | C17 | 141.4° | 50.0° |
| C18 | C5 | C6 | C7 | 41.1° | 130.3° |
| C5 | C18 | N5 | H20 | 179.0° | 180.0° |
| C5 | C6 | C17 | C7 | 177.5° | 179.7° |
| C5 | C6 | C17 | C16 | 178.0° | 179.8° |
| C5 | C6 | C7 | C8 | 178.1° | 180.0° |
| C5 | C6 | C7 | H4 | 1.9° | 0.0° |
| C5 | C6 | C17 | H18 | 2.0° | 0.0° |
| C6 | C5 | C18 | H19 | 2.7° | 0.0° |
| C15 | C14 | N4 | H15 | 120.1° | 119.9° |
| C15 | C14 | N4 | H14 | 120.1° | 120.2° |
| C14 | C15 | C11 | H16 | 120.4° | 119.9° |
| C14 | C15 | C11 | H17 | 120.4° | 119.9° |
| C15 | C14 | N4 | C13 | 68.0° | 61.7° |
| C14 | C15 | C11 | C12 | 25.2° | 57.6° |
| C14 | C15 | C11 | C10 | 152.2° | 177.5° |
| C14 | C15 | C11 | H8 | 90.5° | 62.3° |
| C15 | C14 | N4 | H22 | 171.6° | 62.4° |
| C15 | C14 | H15 | H14 | 119.7° | 120.0° |
| C14 | C15 | H16 | H17 | 118.9° | 120.0° |
| N4 | C14 | C15 | C11 | 35.6° | 59.1° |
| C14 | N4 | C13 | H22 | 120.4° | 124.1° |
| C14 | N4 | C13 | C12 | 31.1° | 61.7° |
| C14 | N4 | C13 | H12 | 89.1° | 58.3° |
| C14 | N4 | C13 | H11 | 151.4° | 178.2° |
| N4 | C14 | H15 | H14 | 119.7° | 120.0° |
| N4 | C14 | C15 | H16 | 84.8° | 60.8° |
| N4 | C14 | C15 | H17 | 156.0° | 179.1° |
| C15 | C11 | C12 | C10 | 127.5° | 119.9° |
| C15 | C11 | C12 | H8 | 115.6° | 120.0° |
| C15 | C11 | C12 | C13 | 61.4° | 57.7° |
| C15 | C11 | C10 | H8 | 117.4° | 120.2° |
| C15 | C11 | C10 | N3 | 82.1° | 65.2° |
| C15 | C11 | C10 | H7 | 38.0° | 174.8° |
| C15 | C11 | C10 | H6 | 157.8° | 54.9° |
| C15 | C11 | C12 | H9 | 178.2° | 177.6° |
| C15 | C11 | C12 | H10 | 58.9° | 62.3° |
| C11 | C15 | C14 | H15 | 84.5° | 60.8° |
| C11 | C15 | C14 | H14 | 155.7° | 179.3° |
| C11 | C15 | H16 | H17 | 118.9° | 120.2° |
| C6 | C17 | C16 | H18 | 180.0° | 179.8° |
| C17 | C6 | C7 | C8 | 0.6° | 0.3° |
| C6 | C17 | C16 | N3 | 179.7° | 179.7° |
| C6 | C17 | C16 | C9 | 0.2° | 0.5° |
| C17 | C6 | C7 | H4 | 179.4° | 179.7° |
| C7 | C6 | C17 | C16 | 0.5° | 0.5° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.3° | 0.0° |
| C6 | C7 | C8 | H5 | 179.7° | 179.9° |
| C7 | C6 | C17 | H18 | 179.5° | 179.7° |
| C17 | C16 | N3 | C10 | 4.0° | 0.2° |
| C17 | C16 | N3 | C9 | 179.6° | 179.8° |
| C17 | C16 | N3 | N2 | 179.9° | 179.8° |
| C17 | C16 | C9 | C8 | 0.1° | 0.2° |
| C17 | C16 | C9 | N1 | 180.0° | 179.8° |
| N4 | C13 | C12 | C11 | 32.0° | 59.2° |
| N4 | C13 | C12 | H12 | 120.2° | 120.0° |
| N4 | C13 | C12 | H11 | 120.2° | 120.0° |
| N4 | C13 | C12 | H9 | 152.3° | 179.1° |
| N4 | C13 | C12 | H10 | 88.4° | 60.8° |
| N4 | C13 | H12 | H11 | 119.3° | 119.9° |
| C13 | N4 | C14 | H15 | 52.1° | 58.2° |
| C13 | N4 | C14 | H14 | 171.9° | 178.2° |
| C11 | C12 | C13 | H9 | 120.4° | 119.9° |
| C11 | C12 | C13 | H10 | 120.4° | 120.0° |
| C12 | C11 | C10 | H8 | 117.0° | 120.1° |
| C12 | C11 | C10 | N3 | 152.3° | 175.1° |
| C12 | C11 | C10 | H7 | 87.5° | 55.1° |
| C12 | C11 | C10 | H6 | 32.2° | 64.8° |
| C11 | C12 | H9 | H10 | 118.9° | 120.2° |
| C11 | C12 | C13 | H12 | 152.2° | 60.8° |
| C11 | C12 | C13 | H11 | 88.3° | 179.2° |
| C12 | C11 | C15 | H16 | 145.6° | 62.3° |
| C12 | C11 | C15 | H17 | 95.2° | 177.5° |
| C13 | C12 | C11 | C10 | 171.1° | 177.5° |
| C13 | C12 | C11 | H8 | 54.2° | 62.3° |
| C13 | C12 | H9 | H10 | 118.9° | 120.1° |
| C12 | C13 | H12 | H11 | 119.3° | 120.0° |
| C12 | C13 | N4 | H22 | 151.6° | 62.4° |
| C11 | C10 | N3 | H7 | 120.1° | 120.0° |
| C11 | C10 | N3 | H6 | 120.1° | 120.0° |
| C11 | C10 | N3 | C16 | 102.9° | 90.0° |
| C11 | C10 | N3 | N2 | 72.9° | 90.0° |
| C11 | C10 | H7 | H6 | 119.7° | 120.0° |
| C10 | C11 | C12 | H9 | 50.7° | 62.5° |
| C10 | C11 | C12 | H10 | 68.5° | 57.6° |
| C10 | C11 | C15 | H16 | 87.4° | 57.6° |
| C10 | C11 | C15 | H17 | 31.8° | 62.6° |
| C10 | N3 | C16 | N2 | 176.2° | 179.9° |
| C10 | N3 | C16 | C9 | 176.4° | 180.0° |
| C10 | N3 | N2 | N1 | 176.8° | 180.0° |
| N3 | C10 | H7 | H6 | 119.7° | 120.0° |
| N3 | C10 | C11 | H8 | 35.3° | 55.0° |
| C7 | C8 | C9 | C16 | 0.0° | 0.1° |
| C7 | C8 | C9 | H5 | 180.0° | 179.9° |
| C7 | C8 | C9 | N1 | 179.9° | 179.9° |
| N3 | C16 | C9 | C8 | 179.6° | 180.0° |
| N3 | C16 | C9 | N1 | 0.3° | 0.0° |
| C16 | N3 | N2 | N1 | 0.2° | 0.0° |
| C16 | N3 | C10 | H7 | 17.2° | 30.1° |
| C16 | N3 | C10 | H6 | 137.0° | 150.0° |
| N3 | C16 | C17 | H18 | 0.3° | 0.1° |
| C9 | C16 | N3 | N2 | 0.3° | 0.0° |
| C16 | C9 | C8 | N1 | 179.8° | 180.0° |
| C16 | C9 | N1 | N2 | 0.2° | 0.0° |
| C16 | C9 | C8 | H5 | 180.0° | 180.0° |
| C9 | C16 | C17 | H18 | 179.8° | 179.7° |
| N3 | N2 | N1 | C9 | 0.0° | 0.0° |
| N2 | N3 | C10 | H7 | 167.0° | 150.0° |
| N2 | N3 | C10 | H6 | 47.2° | 30.1° |
| C8 | C9 | N1 | N2 | 179.6° | 180.0° |
| C9 | C8 | C7 | H4 | 179.7° | 179.9° |
| N1 | C9 | C8 | H5 | 0.2° | 0.0° |
| H1 | C1 | C2 | H2 | 3.1° | 0.4° |
| H1 | C1 | C20 | H21 | 1.8° | 0.3° |
| H2 | C2 | C3 | H3 | 3.0° | 0.0° |
| H4 | C7 | C8 | H5 | 0.3° | 0.1° |
| H7 | C10 | C11 | H8 | 155.4° | 65.0° |
| H6 | C10 | C11 | H8 | 84.8° | 175.0° |
| H8 | C11 | C12 | H9 | 66.2° | 57.6° |
| H8 | C11 | C12 | H10 | 174.5° | 177.8° |
| H8 | C11 | C15 | H16 | 29.9° | 177.8° |
| H8 | C11 | C15 | H17 | 149.1° | 57.6° |
| H9 | C12 | C13 | H12 | 87.4° | 59.1° |
| H9 | C12 | C13 | H11 | 32.1° | 60.9° |
| H10 | C12 | C13 | H12 | 31.8° | 179.2° |
| H10 | C12 | C13 | H11 | 151.4° | 59.2° |
| H12 | C13 | N4 | H22 | 31.3° | 177.6° |
| H11 | C13 | N4 | H22 | 88.2° | 57.7° |
| H22 | N4 | C14 | H15 | 68.3° | 177.7° |
| H22 | N4 | C14 | H14 | 51.4° | 57.7° |
| H15 | C14 | C15 | H16 | 155.1° | 179.3° |
| H15 | C14 | C15 | H17 | 35.9° | 59.2° |
| H14 | C14 | C15 | H16 | 35.3° | 59.4° |
| H14 | C14 | C15 | H17 | 83.9° | 60.7° |
| H19 | C18 | N5 | H20 | 1.0° | 0.0° |
