A1ASX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C6 | sing | 1.48Å | 1.47Å | |
| N2 | C2 | sing | 1.44Å | 1.48Å | |
| C6 | C5 | sing | 1.46Å | 1.51Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.54Å | 1.54Å | |
| C5 | C4 | sing | 1.54Å | 1.53Å | |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| O1 | C12 | sing | 1.36Å | 1.36Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | N1 | sing | 1.48Å | 1.46Å | |
| C4 | N1 | sing | 1.44Å | 1.46Å | |
| N1 | C7 | sing | 1.38Å | 1.36Å | |
| C9 | N4 | sing | 1.40Å | 1.41Å | |
| C9 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| N3 | C7 | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | C8 | sing | 1.33Å | 1.34Å | Aromatic |
| N4 | C8 | sing | 1.38Å | 1.35Å | |
| C7 | C20 | sing | 1.42Å | 1.45Å | Aromatic |
| C8 | N5 | doub | 1.32Å | 1.33Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | doub | 1.40Å | 1.42Å | Aromatic |
| C20 | C15 | sing | 1.42Å | 1.42Å | Aromatic |
| N5 | C15 | sing | 1.34Å | 1.37Å | Aromatic |
| C19 | C18 | sing | 1.36Å | 1.36Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.41Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.36Å | 1.36Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| C3 | H20 | sing | 1.09Å | 1.10Å | |
| N2 | H21 | sing | 1.01Å | 1.00Å | |
| N4 | H23 | sing | 0.97Å | 1.00Å | |
| O1 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N2 | C2 | 117.0° | 110.0° |
| N2 | C6 | C5 | 112.1° | 112.2° |
| N2 | C6 | H5 | 108.8° | 108.9° |
| N2 | C6 | H6 | 108.8° | 108.9° |
| C6 | N2 | H21 | 107.6° | 111.0° |
| N2 | C2 | C1 | 109.2° | 108.9° |
| N2 | C2 | C3 | 111.3° | 112.5° |
| N2 | C2 | H18 | 108.7° | 108.8° |
| C2 | N2 | H21 | 107.5° | 111.0° |
| C6 | C5 | C4 | 113.9° | 111.9° |
| C6 | C5 | H3 | 108.3° | 109.0° |
| C6 | C5 | H4 | 108.4° | 109.0° |
| C5 | C6 | H5 | 108.8° | 108.9° |
| C5 | C6 | H6 | 108.8° | 108.9° |
| C1 | C2 | C3 | 111.3° | 108.9° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C1 | C2 | H18 | 108.2° | 108.9° |
| C2 | C3 | N1 | 111.5° | 112.8° |
| C3 | C2 | H18 | 108.0° | 108.9° |
| C2 | C3 | H19 | 109.0° | 108.8° |
| C2 | C3 | H20 | 109.0° | 108.8° |
| C5 | C4 | N1 | 113.6° | 108.6° |
| C5 | C4 | H1 | 108.4° | 109.6° |
| C5 | C4 | H2 | 108.4° | 109.8° |
| C4 | C5 | H3 | 108.4° | 109.0° |
| C4 | C5 | H4 | 108.4° | 109.0° |
| C10 | C11 | C12 | 120.1° | 120.0° |
| C11 | C10 | C9 | 120.9° | 120.0° |
| C11 | C10 | H7 | 119.6° | 120.0° |
| C10 | C11 | H13 | 119.9° | 120.0° |
| C11 | C12 | O1 | 120.2° | 120.0° |
| C11 | C12 | C13 | 119.5° | 120.0° |
| C12 | C11 | H13 | 119.9° | 120.0° |
| C10 | C9 | N4 | 120.1° | 120.0° |
| C10 | C9 | C14 | 118.4° | 120.0° |
| C9 | C10 | H7 | 119.5° | 120.0° |
| O1 | C12 | C13 | 120.3° | 120.0° |
| C12 | O1 | H24 | 109.5° | 114.0° |
| C12 | C13 | C14 | 119.9° | 120.0° |
| C12 | C13 | H8 | 120.0° | 120.0° |
| C3 | N1 | C4 | 114.9° | 114.3° |
| C3 | N1 | C7 | 118.9° | 111.0° |
| N1 | C3 | H19 | 109.0° | 108.8° |
| N1 | C3 | H20 | 108.9° | 108.8° |
| C4 | N1 | C7 | 126.0° | 111.0° |
| N1 | C4 | H1 | 108.4° | 109.6° |
| N1 | C4 | H2 | 108.4° | 109.6° |
| N1 | C7 | N3 | 115.0° | 120.8° |
| N1 | C7 | C20 | 125.5° | 120.8° |
| N4 | C9 | C14 | 121.5° | 120.0° |
| C9 | N4 | C8 | 128.8° | 120.0° |
| C9 | N4 | H23 | 115.6° | 120.0° |
| C9 | C14 | C13 | 121.1° | 120.0° |
| C9 | C14 | H14 | 119.5° | 120.0° |
| C7 | N3 | C8 | 120.4° | 121.4° |
| N3 | C7 | C20 | 119.6° | 118.4° |
| N3 | C8 | N4 | 116.7° | 118.6° |
| N3 | C8 | N5 | 124.7° | 122.8° |
| N4 | C8 | N5 | 118.6° | 118.6° |
| C8 | N4 | H23 | 115.6° | 120.0° |
| C7 | C20 | C19 | 126.5° | 122.1° |
| C7 | C20 | C15 | 115.8° | 118.3° |
| C8 | N5 | C15 | 117.8° | 120.4° |
| C14 | C13 | H8 | 120.0° | 120.0° |
| C13 | C14 | H14 | 119.5° | 120.0° |
| C19 | C20 | C15 | 117.7° | 119.7° |
| C20 | C19 | C18 | 121.4° | 119.6° |
| C20 | C19 | H17 | 119.3° | 120.2° |
| C20 | C15 | N5 | 121.7° | 118.8° |
| C20 | C15 | C16 | 119.4° | 119.3° |
| N5 | C15 | C16 | 118.9° | 121.9° |
| C19 | C18 | C17 | 120.3° | 120.9° |
| C19 | C18 | H16 | 119.9° | 119.5° |
| C18 | C19 | H17 | 119.3° | 120.2° |
| C15 | C16 | C17 | 120.7° | 119.6° |
| C15 | C16 | H15 | 119.6° | 120.2° |
| C18 | C17 | C16 | 120.5° | 121.0° |
| C18 | C17 | H9 | 119.7° | 119.5° |
| C17 | C18 | H16 | 119.9° | 119.6° |
| C16 | C17 | H9 | 119.7° | 119.5° |
| C17 | C16 | H15 | 119.7° | 120.2° |
| H1 | C4 | H2 | 109.5° | 109.6° |
| H3 | C5 | H4 | 109.5° | 109.0° |
| H5 | C6 | H6 | 109.5° | 108.9° |
| H10 | C1 | H11 | 109.5° | 109.4° |
| H10 | C1 | H12 | 109.4° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H19 | C3 | H20 | 109.5° | 108.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N2 | C2 | H21 | 121.1° | 123.2° |
| N2 | C6 | C5 | H5 | 120.4° | 120.7° |
| N2 | C6 | C5 | H6 | 120.4° | 120.6° |
| C6 | N2 | C2 | C1 | 177.9° | 145.3° |
| C6 | N2 | C2 | C3 | 54.6° | 93.9° |
| N2 | C6 | C5 | C4 | 87.8° | 60.9° |
| N2 | C6 | C5 | H3 | 32.8° | 178.5° |
| N2 | C6 | C5 | H4 | 151.5° | 59.7° |
| N2 | C6 | H5 | H6 | 118.8° | 118.7° |
| C6 | N2 | C2 | H18 | 64.3° | 26.8° |
| C2 | N2 | C6 | C5 | 75.3° | 80.3° |
| N2 | C2 | C1 | C3 | 123.3° | 123.0° |
| N2 | C2 | C1 | H18 | 118.2° | 118.4° |
| N2 | C2 | C3 | H18 | 119.3° | 120.7° |
| N2 | C2 | C3 | N1 | 72.0° | 41.6° |
| C2 | N2 | C6 | H5 | 164.3° | 40.4° |
| C2 | N2 | C6 | H6 | 45.0° | 159.1° |
| N2 | C2 | C1 | H10 | 180.0° | 177.0° |
| N2 | C2 | C1 | H11 | 60.0° | 57.0° |
| N2 | C2 | C1 | H12 | 60.0° | 63.0° |
| N2 | C2 | C3 | H19 | 167.7° | 79.3° |
| N2 | C2 | C3 | H20 | 48.3° | 162.5° |
| C6 | C5 | C4 | H3 | 120.6° | 120.6° |
| C6 | C5 | C4 | H4 | 120.7° | 120.6° |
| C6 | C5 | C4 | N1 | 35.6° | 78.6° |
| C6 | C5 | C4 | H1 | 156.2° | 41.1° |
| C6 | C5 | C4 | H2 | 85.0° | 161.6° |
| C6 | C5 | H3 | H4 | 118.0° | 118.8° |
| C5 | C6 | H5 | H6 | 118.8° | 118.6° |
| C5 | C6 | N2 | H21 | 163.6° | 156.5° |
| C1 | C2 | C3 | H18 | 118.6° | 118.5° |
| C1 | C2 | C3 | N1 | 166.0° | 162.4° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C1 | C2 | C3 | H19 | 45.7° | 41.6° |
| C1 | C2 | C3 | H20 | 73.8° | 76.7° |
| C1 | C2 | N2 | H21 | 61.0° | 22.1° |
| C2 | C3 | N1 | H19 | 120.3° | 120.8° |
| C2 | C3 | N1 | H20 | 120.3° | 120.9° |
| C2 | C3 | N1 | C4 | 95.2° | 41.9° |
| C2 | C3 | N1 | C7 | 80.0° | 168.4° |
| C3 | C2 | C1 | H10 | 56.7° | 60.0° |
| C3 | C2 | C1 | H11 | 176.7° | 180.0° |
| C3 | C2 | C1 | H12 | 63.3° | 60.0° |
| C2 | C3 | H19 | H20 | 119.1° | 118.4° |
| C3 | C2 | N2 | H21 | 175.7° | 142.9° |
| C5 | C4 | N1 | C3 | 45.9° | 93.4° |
| C5 | C4 | N1 | H1 | 120.6° | 119.7° |
| C5 | C4 | N1 | H2 | 120.6° | 119.9° |
| C5 | C4 | N1 | C7 | 128.9° | 140.1° |
| C5 | C4 | H1 | H2 | 118.1° | 120.5° |
| C4 | C5 | H3 | H4 | 118.0° | 118.8° |
| C4 | C5 | C6 | H5 | 151.8° | 59.8° |
| C4 | C5 | C6 | H6 | 32.5° | 178.5° |
| C10 | C11 | C12 | H13 | 180.0° | 180.0° |
| C11 | C10 | C9 | H7 | 180.0° | 179.8° |
| C10 | C11 | C12 | O1 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C11 | C10 | C9 | N4 | 179.5° | 179.8° |
| C11 | C10 | C9 | C14 | 1.3° | 0.3° |
| C12 | C11 | C10 | C9 | 0.6° | 0.0° |
| C11 | C12 | O1 | C13 | 179.9° | 179.9° |
| C11 | C12 | C13 | C14 | 0.2° | 0.3° |
| C12 | C11 | C10 | H7 | 179.4° | 179.8° |
| C11 | C12 | C13 | H8 | 179.8° | 179.7° |
| C11 | C12 | O1 | H24 | 180.0° | 90.0° |
| C10 | C9 | N4 | C14 | 178.2° | 180.0° |
| C10 | C9 | N4 | C8 | 135.5° | 146.4° |
| C10 | C9 | C14 | C13 | 1.4° | 0.5° |
| C9 | C10 | C11 | H13 | 179.4° | 180.0° |
| C10 | C9 | C14 | H14 | 178.6° | 179.4° |
| C10 | C9 | N4 | H23 | 44.5° | 33.5° |
| O1 | C12 | C13 | C14 | 179.7° | 179.7° |
| O1 | C12 | C13 | H8 | 0.3° | 0.4° |
| O1 | C12 | C11 | H13 | 0.1° | 0.0° |
| C12 | C13 | C14 | C9 | 0.9° | 0.6° |
| C12 | C13 | C14 | H8 | 180.0° | 179.4° |
| C13 | C12 | C11 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | H14 | 179.1° | 179.4° |
| C13 | C12 | O1 | H24 | 0.1° | 89.9° |
| C3 | N1 | C4 | C7 | 174.8° | 126.5° |
| C3 | N1 | C7 | N3 | 10.2° | 4.3° |
| C3 | N1 | C7 | C20 | 169.8° | 175.7° |
| C3 | N1 | C4 | H1 | 74.7° | 26.4° |
| C3 | N1 | C4 | H2 | 166.5° | 146.7° |
| N1 | C3 | C2 | H18 | 47.3° | 79.0° |
| N1 | C3 | H19 | H20 | 119.1° | 118.4° |
| C4 | N1 | C7 | N3 | 164.4° | 123.9° |
| C4 | N1 | C7 | C20 | 15.6° | 56.0° |
| N1 | C4 | H1 | H2 | 118.1° | 120.4° |
| N1 | C4 | C5 | H3 | 85.0° | 160.8° |
| N1 | C4 | C5 | H4 | 156.3° | 42.0° |
| C4 | N1 | C3 | H19 | 144.5° | 162.7° |
| C4 | N1 | C3 | H20 | 25.1° | 79.0° |
| N1 | C7 | N3 | C20 | 180.0° | 179.9° |
| N1 | C7 | N3 | C8 | 178.0° | 180.0° |
| N1 | C7 | C20 | C19 | 1.3° | 0.1° |
| N1 | C7 | C20 | C15 | 178.6° | 180.0° |
| C7 | N1 | C4 | H1 | 110.5° | 100.1° |
| C7 | N1 | C4 | H2 | 8.3° | 20.2° |
| C7 | N1 | C3 | H19 | 40.3° | 70.8° |
| C7 | N1 | C3 | H20 | 159.7° | 47.5° |
| C9 | N4 | C8 | N3 | 13.2° | 174.4° |
| C9 | N4 | C8 | H23 | 180.0° | 179.9° |
| C9 | N4 | C8 | N5 | 166.2° | 5.5° |
| N4 | C9 | C14 | C13 | 179.6° | 179.5° |
| N4 | C9 | C10 | H7 | 0.5° | 0.0° |
| N4 | C9 | C14 | H14 | 0.3° | 0.5° |
| C14 | C9 | N4 | C8 | 46.2° | 33.6° |
| C9 | C14 | C13 | H14 | 180.0° | 180.0° |
| C14 | C9 | C10 | H7 | 178.7° | 180.0° |
| C9 | C14 | C13 | H8 | 179.1° | 180.0° |
| C14 | C9 | N4 | H23 | 133.8° | 146.4° |
| C7 | N3 | C8 | N4 | 179.0° | 180.0° |
| C7 | N3 | C8 | N5 | 1.5° | 0.0° |
| N3 | C7 | C20 | C19 | 178.7° | 180.0° |
| N3 | C7 | C20 | C15 | 1.4° | 0.1° |
| N3 | C8 | N4 | N5 | 179.5° | 180.0° |
| C8 | N3 | C7 | C20 | 2.0° | 0.1° |
| N3 | C8 | N5 | C15 | 0.3° | 0.0° |
| N3 | C8 | N4 | H23 | 166.8° | 5.6° |
| N4 | C8 | N5 | C15 | 179.8° | 180.0° |
| C7 | C20 | C19 | C15 | 179.9° | 179.9° |
| C7 | C20 | C15 | N5 | 0.2° | 0.1° |
| C7 | C20 | C19 | C18 | 179.7° | 180.0° |
| C7 | C20 | C15 | C16 | 179.9° | 180.0° |
| C7 | C20 | C19 | H17 | 0.3° | 0.0° |
| C8 | N5 | C15 | C20 | 0.3° | 0.1° |
| C8 | N5 | C15 | C16 | 179.6° | 180.0° |
| N5 | C8 | N4 | H23 | 13.7° | 174.4° |
| C19 | C20 | C15 | N5 | 179.8° | 180.0° |
| C20 | C19 | C18 | H17 | 180.0° | 180.0° |
| C19 | C20 | C15 | C16 | 0.0° | 0.1° |
| C20 | C19 | C18 | C17 | 0.8° | 0.0° |
| C20 | C19 | C18 | H16 | 179.2° | 179.9° |
| C20 | C15 | N5 | C16 | 179.9° | 179.9° |
| C15 | C20 | C19 | C18 | 0.4° | 0.1° |
| C20 | C15 | C16 | C17 | 0.0° | 0.1° |
| C20 | C15 | C16 | H15 | 180.0° | 180.0° |
| C15 | C20 | C19 | H17 | 179.7° | 179.9° |
| N5 | C15 | C16 | C17 | 179.9° | 180.0° |
| N5 | C15 | C16 | H15 | 0.2° | 0.0° |
| C19 | C18 | C17 | H16 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.8° | 0.0° |
| C19 | C18 | C17 | H9 | 179.2° | 180.0° |
| C15 | C16 | C17 | C18 | 0.4° | 0.0° |
| C15 | C16 | C17 | H15 | 180.0° | 180.0° |
| C15 | C16 | C17 | H9 | 179.6° | 180.0° |
| C18 | C17 | C16 | H9 | 180.0° | 180.0° |
| C18 | C17 | C16 | H15 | 179.6° | 180.0° |
| C17 | C18 | C19 | H17 | 179.2° | 180.0° |
| C16 | C17 | C18 | H16 | 179.2° | 180.0° |
| H1 | C4 | C5 | H3 | 35.6° | 79.5° |
| H1 | C4 | C5 | H4 | 83.1° | 161.7° |
| H2 | C4 | C5 | H3 | 154.3° | 40.9° |
| H2 | C4 | C5 | H4 | 35.6° | 77.9° |
| H3 | C5 | C6 | H5 | 87.6° | 60.8° |
| H3 | C5 | C6 | H6 | 153.2° | 57.9° |
| H4 | C5 | C6 | H5 | 31.1° | 179.6° |
| H4 | C5 | C6 | H6 | 88.1° | 60.9° |
| H5 | C6 | N2 | H21 | 43.2° | 82.8° |
| H6 | C6 | N2 | H21 | 76.0° | 35.9° |
| H7 | C10 | C11 | H13 | 0.6° | 0.2° |
| H8 | C13 | C14 | H14 | 0.9° | 0.0° |
| H9 | C17 | C16 | H15 | 0.4° | 0.0° |
| H9 | C17 | C18 | H16 | 0.8° | 0.0° |
| H10 | C1 | H11 | H12 | 120.0° | 120.0° |
| H10 | C1 | C2 | H18 | 61.8° | 58.5° |
| H11 | C1 | C2 | H18 | 58.2° | 61.4° |
| H12 | C1 | C2 | H18 | 178.2° | 178.6° |
| H16 | C18 | C19 | H17 | 0.8° | 0.1° |
| H18 | C2 | C3 | H19 | 73.0° | 160.1° |
| H18 | C2 | C3 | H20 | 167.6° | 41.8° |
| H18 | C2 | N2 | H21 | 56.8° | 96.4° |
