A1AH9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | N3 | sing | 1.46Å | 1.46Å | |
| N2 | N3 | sing | 1.29Å | 1.35Å | Aromatic |
| N2 | N1 | doub | 1.29Å | 1.30Å | Aromatic |
| C13 | N4 | sing | 1.47Å | 1.46Å | |
| C17 | N4 | sing | 1.47Å | 1.48Å | |
| C17 | C16 | sing | 1.53Å | 1.51Å | |
| N4 | C14 | sing | 1.47Å | 1.48Å | |
| N3 | C9 | sing | 1.37Å | 1.37Å | Aromatic |
| C16 | N5 | sing | 1.47Å | 1.47Å | |
| N1 | C10 | sing | 1.35Å | 1.38Å | Aromatic |
| N5 | C15 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | doub | 1.41Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C10 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | C7 | doub | 1.36Å | 1.38Å | Aromatic |
| C11 | C6 | doub | 1.39Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.48Å | 1.47Å | |
| C5 | C18 | doub | 1.35Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.47Å | 1.44Å | Aromatic |
| C18 | N6 | sing | 1.37Å | 1.36Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C19 | doub | 1.41Å | 1.41Å | Aromatic |
| C3 | C2 | doub | 1.37Å | 1.38Å | Aromatic |
| N6 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C1 | doub | 1.38Å | 1.37Å | 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 | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| N5 | H16 | sing | 1.01Å | 1.00Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.08Å | 1.08Å | |
| N6 | H23 | sing | 0.97Å | 1.00Å | |
| C20 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | N3 | 115.5° | 109.5° |
| C12 | C13 | N4 | 113.2° | 109.5° |
| C13 | C12 | H7 | 108.0° | 109.5° |
| C13 | C12 | H8 | 108.0° | 109.5° |
| C12 | C13 | H9 | 108.5° | 109.5° |
| C12 | C13 | H10 | 108.6° | 109.5° |
| C12 | N3 | N2 | 118.0° | 125.8° |
| C12 | N3 | C9 | 132.1° | 125.8° |
| N3 | C12 | H7 | 108.0° | 109.5° |
| N3 | C12 | H8 | 107.9° | 109.5° |
| N3 | N2 | N1 | 109.3° | 111.8° |
| N2 | N3 | C9 | 109.8° | 108.3° |
| N2 | N1 | C10 | 108.3° | 109.1° |
| C13 | N4 | C17 | 109.6° | 111.0° |
| C13 | N4 | C14 | 113.0° | 111.0° |
| N4 | C13 | H9 | 108.6° | 109.5° |
| N4 | C13 | H10 | 108.5° | 109.4° |
| N4 | C17 | C16 | 111.7° | 109.4° |
| C17 | N4 | C14 | 110.6° | 110.9° |
| N4 | C17 | H20 | 108.9° | 109.5° |
| N4 | C17 | H21 | 108.9° | 109.5° |
| C17 | C16 | N5 | 112.2° | 109.4° |
| C17 | C16 | H18 | 108.8° | 109.5° |
| C17 | C16 | H19 | 108.8° | 109.5° |
| C16 | C17 | H20 | 108.9° | 109.5° |
| C16 | C17 | H21 | 108.9° | 109.5° |
| N4 | C14 | C15 | 112.5° | 109.3° |
| N4 | C14 | H12 | 108.7° | 109.5° |
| N4 | C14 | H13 | 108.7° | 109.5° |
| N3 | C9 | C10 | 104.0° | 105.2° |
| N3 | C9 | C8 | 134.9° | 134.8° |
| C16 | N5 | C15 | 111.6° | 110.9° |
| C16 | N5 | H16 | 108.9° | 111.0° |
| N5 | C16 | H18 | 108.8° | 109.5° |
| N5 | C16 | H19 | 108.8° | 109.5° |
| N1 | C10 | C9 | 108.6° | 105.6° |
| N1 | C10 | C11 | 131.6° | 134.8° |
| N5 | C15 | C14 | 111.7° | 109.4° |
| N5 | C15 | H14 | 108.9° | 109.5° |
| N5 | C15 | H15 | 108.9° | 109.5° |
| C15 | N5 | H16 | 108.9° | 111.0° |
| C10 | C9 | C8 | 121.0° | 120.0° |
| C9 | C10 | C11 | 119.8° | 119.6° |
| C9 | C8 | C7 | 118.2° | 120.1° |
| C9 | C8 | H5 | 120.9° | 119.9° |
| C15 | C14 | H12 | 108.7° | 109.5° |
| C15 | C14 | H13 | 108.7° | 109.5° |
| C14 | C15 | H14 | 108.9° | 109.6° |
| C14 | C15 | H15 | 108.9° | 109.5° |
| C10 | C11 | C6 | 119.9° | 119.5° |
| C10 | C11 | H6 | 120.1° | 120.3° |
| C8 | C7 | C6 | 121.7° | 120.6° |
| C8 | C7 | H4 | 119.1° | 119.7° |
| C7 | C8 | H5 | 120.9° | 120.0° |
| C11 | C6 | C7 | 119.4° | 120.2° |
| C11 | C6 | C5 | 120.1° | 119.9° |
| C6 | C11 | H6 | 120.1° | 120.2° |
| C7 | C6 | C5 | 120.5° | 119.9° |
| C6 | C7 | H4 | 119.1° | 119.6° |
| C6 | C5 | C18 | 128.7° | 126.6° |
| C6 | C5 | C4 | 125.3° | 126.6° |
| C18 | C5 | C4 | 106.0° | 106.7° |
| C5 | C18 | N6 | 110.3° | 109.7° |
| C5 | C18 | H22 | 124.9° | 125.2° |
| C5 | C4 | C3 | 134.6° | 134.0° |
| C5 | C4 | C19 | 106.8° | 106.0° |
| C18 | N6 | C19 | 109.0° | 110.1° |
| N6 | C18 | H22 | 124.8° | 125.1° |
| C18 | N6 | H23 | 125.5° | 124.9° |
| C3 | C4 | C19 | 118.7° | 120.0° |
| C4 | C3 | C2 | 119.0° | 119.7° |
| C4 | C3 | H3 | 120.5° | 120.1° |
| C4 | C19 | N6 | 107.9° | 107.4° |
| C4 | C19 | C20 | 122.2° | 119.3° |
| C3 | C2 | C1 | 121.1° | 120.5° |
| C3 | C2 | H2 | 119.5° | 119.7° |
| C2 | C3 | H3 | 120.5° | 120.2° |
| N6 | C19 | C20 | 129.9° | 133.3° |
| C19 | N6 | H23 | 125.5° | 124.9° |
| C19 | C20 | C1 | 117.6° | 119.8° |
| C19 | C20 | H24 | 121.2° | 120.1° |
| C2 | C1 | C20 | 121.5° | 120.7° |
| C2 | C1 | H1 | 119.3° | 119.7° |
| C1 | C2 | H2 | 119.5° | 119.8° |
| C20 | C1 | H1 | 119.3° | 119.7° |
| C1 | C20 | H24 | 121.2° | 120.1° |
| H7 | C12 | H8 | 109.5° | 109.5° |
| H9 | C13 | H10 | 109.5° | 109.5° |
| H12 | C14 | H13 | 109.5° | 109.5° |
| H14 | C15 | H15 | 109.5° | 109.5° |
| H18 | C16 | H19 | 109.4° | 109.4° |
| H20 | C17 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | N3 | H7 | 120.9° | 120.0° |
| C13 | C12 | N3 | H8 | 120.9° | 120.0° |
| C13 | C12 | N3 | N2 | 155.9° | 90.0° |
| C12 | C13 | N4 | H9 | 120.5° | 120.0° |
| C12 | C13 | N4 | H10 | 120.6° | 119.9° |
| C12 | C13 | N4 | C17 | 164.3° | 66.2° |
| C12 | C13 | N4 | C14 | 71.9° | 170.0° |
| C13 | C12 | N3 | C9 | 27.8° | 90.6° |
| C13 | C12 | H7 | H8 | 117.3° | 120.0° |
| C12 | C13 | H9 | H10 | 118.3° | 120.0° |
| C12 | N3 | N2 | C9 | 177.2° | 179.5° |
| C12 | N3 | N2 | N1 | 177.0° | 180.0° |
| N3 | C12 | C13 | N4 | 126.8° | 180.0° |
| C12 | N3 | C9 | C10 | 176.8° | 180.0° |
| C12 | N3 | C9 | C8 | 3.2° | 0.4° |
| N3 | C12 | H7 | H8 | 117.2° | 120.0° |
| N3 | C12 | C13 | H9 | 6.3° | 60.0° |
| N3 | C12 | C13 | H10 | 112.6° | 60.0° |
| N3 | N2 | N1 | C10 | 0.5° | 0.3° |
| N2 | N3 | C9 | C10 | 0.2° | 0.5° |
| N2 | N3 | C9 | C8 | 179.8° | 179.9° |
| N2 | N3 | C12 | H7 | 83.3° | 150.0° |
| N2 | N3 | C12 | H8 | 35.0° | 30.0° |
| N1 | N2 | N3 | C9 | 0.2° | 0.5° |
| N2 | N1 | C10 | C9 | 0.6° | 0.0° |
| N2 | N1 | C10 | C11 | 179.8° | 179.7° |
| C13 | N4 | C17 | C14 | 125.2° | 123.9° |
| C13 | N4 | C17 | C16 | 172.7° | 176.8° |
| C13 | N4 | C14 | C15 | 143.1° | 176.8° |
| N4 | C13 | C12 | H7 | 5.9° | 60.0° |
| N4 | C13 | C12 | H8 | 112.3° | 60.0° |
| N4 | C13 | H9 | H10 | 118.3° | 120.0° |
| C13 | N4 | C14 | H12 | 96.4° | 56.8° |
| C13 | N4 | C14 | H13 | 22.7° | 63.2° |
| C13 | N4 | C17 | H20 | 67.0° | 63.2° |
| C13 | N4 | C17 | H21 | 52.3° | 56.8° |
| N4 | C17 | C16 | H20 | 120.3° | 120.0° |
| N4 | C17 | C16 | H21 | 120.3° | 119.9° |
| N4 | C17 | C16 | N5 | 41.5° | 58.4° |
| C17 | N4 | C14 | C15 | 19.9° | 59.3° |
| C17 | N4 | C13 | H9 | 75.1° | 173.8° |
| C17 | N4 | C13 | H10 | 43.8° | 53.8° |
| C17 | N4 | C14 | H12 | 140.3° | 179.3° |
| C17 | N4 | C14 | H13 | 100.6° | 60.7° |
| N4 | C17 | C16 | H18 | 161.9° | 61.6° |
| N4 | C17 | C16 | H19 | 79.0° | 178.4° |
| N4 | C17 | H20 | H21 | 119.0° | 120.0° |
| C16 | C17 | N4 | C14 | 62.1° | 59.3° |
| C17 | C16 | N5 | H18 | 120.4° | 120.0° |
| C17 | C16 | N5 | H19 | 120.4° | 120.0° |
| C17 | C16 | N5 | C15 | 18.9° | 59.3° |
| C17 | C16 | N5 | H16 | 139.2° | 64.5° |
| C17 | C16 | H18 | H19 | 118.8° | 120.0° |
| C16 | C17 | H20 | H21 | 119.0° | 120.1° |
| N4 | C14 | C15 | N5 | 39.9° | 58.4° |
| N4 | C14 | C15 | H12 | 120.4° | 119.9° |
| N4 | C14 | C15 | H13 | 120.5° | 120.0° |
| C14 | N4 | C13 | H9 | 48.7° | 50.0° |
| C14 | N4 | C13 | H10 | 167.6° | 70.0° |
| N4 | C14 | H12 | H13 | 118.6° | 120.0° |
| N4 | C14 | C15 | H14 | 80.4° | 61.6° |
| N4 | C14 | C15 | H15 | 160.3° | 178.4° |
| C14 | N4 | C17 | H20 | 58.2° | 60.7° |
| C14 | N4 | C17 | H21 | 177.5° | 179.3° |
| N3 | C9 | C10 | N1 | 0.4° | 0.3° |
| N3 | C9 | C10 | C8 | 180.0° | 179.7° |
| N3 | C9 | C10 | C11 | 179.9° | 180.0° |
| N3 | C9 | C8 | C7 | 179.6° | 179.6° |
| N3 | C9 | C8 | H5 | 0.4° | 0.4° |
| C9 | N3 | C12 | H7 | 93.1° | 29.4° |
| C9 | N3 | C12 | H8 | 148.6° | 149.4° |
| C16 | N5 | C15 | H16 | 120.3° | 123.9° |
| C16 | N5 | C15 | C14 | 61.0° | 59.3° |
| C16 | N5 | C15 | H14 | 59.4° | 60.7° |
| C16 | N5 | C15 | H15 | 178.7° | 179.3° |
| N5 | C16 | H18 | H19 | 118.7° | 120.0° |
| N5 | C16 | C17 | H20 | 78.9° | 61.6° |
| N5 | C16 | C17 | H21 | 161.8° | 178.3° |
| N1 | C10 | C9 | C11 | 179.6° | 179.8° |
| N1 | C10 | C9 | C8 | 179.5° | 180.0° |
| N1 | C10 | C11 | C6 | 179.4° | 179.8° |
| N1 | C10 | C11 | H6 | 0.6° | 0.2° |
| N5 | C15 | C14 | H14 | 120.3° | 120.0° |
| N5 | C15 | C14 | H15 | 120.3° | 119.9° |
| N5 | C15 | C14 | H12 | 80.5° | 178.3° |
| N5 | C15 | C14 | H13 | 160.4° | 61.6° |
| N5 | C15 | H14 | H15 | 118.9° | 120.0° |
| C15 | N5 | C16 | H18 | 101.5° | 60.7° |
| C15 | N5 | C16 | H19 | 139.3° | 179.3° |
| C10 | C9 | C8 | C7 | 0.3° | 0.1° |
| C9 | C10 | C11 | C6 | 0.1° | 0.5° |
| C10 | C9 | C8 | H5 | 179.7° | 180.0° |
| C9 | C10 | C11 | H6 | 179.8° | 179.9° |
| C8 | C9 | C10 | C11 | 0.1° | 0.3° |
| C9 | C8 | C7 | H5 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.8° | 0.1° |
| C9 | C8 | C7 | H4 | 179.2° | 180.0° |
| C15 | C14 | H12 | H13 | 118.6° | 120.1° |
| C14 | C15 | H14 | H15 | 119.0° | 120.1° |
| C14 | C15 | N5 | H16 | 178.7° | 64.5° |
| C10 | C11 | C6 | H6 | 180.0° | 179.6° |
| C10 | C11 | C6 | C7 | 0.3° | 0.5° |
| C10 | C11 | C6 | C5 | 180.0° | 179.8° |
| C8 | C7 | C6 | C11 | 0.8° | 0.3° |
| C8 | C7 | C6 | H4 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 179.5° | 180.0° |
| C11 | C6 | C7 | C5 | 179.7° | 179.7° |
| C11 | C6 | C5 | C18 | 112.8° | 50.3° |
| C11 | C6 | C5 | C4 | 67.6° | 129.7° |
| C11 | C6 | C7 | H4 | 179.2° | 179.8° |
| C7 | C6 | C5 | C18 | 67.5° | 130.0° |
| C7 | C6 | C5 | C4 | 112.2° | 49.9° |
| C6 | C7 | C8 | H5 | 179.2° | 180.0° |
| C7 | C6 | C11 | H6 | 179.7° | 179.9° |
| C6 | C5 | C18 | C4 | 179.7° | 180.0° |
| C6 | C5 | C18 | N6 | 179.3° | 180.0° |
| C6 | C5 | C4 | C3 | 0.3° | 0.0° |
| C6 | C5 | C4 | C19 | 179.7° | 180.0° |
| C5 | C6 | C7 | H4 | 0.5° | 0.1° |
| C5 | C6 | C11 | H6 | 0.0° | 0.2° |
| C6 | C5 | C18 | H22 | 0.7° | 0.0° |
| C5 | C18 | N6 | H22 | 180.0° | 180.0° |
| C18 | C5 | C4 | C3 | 179.5° | 180.0° |
| C18 | C5 | C4 | C19 | 0.6° | 0.0° |
| C5 | C18 | N6 | C19 | 1.0° | 0.0° |
| C5 | C18 | N6 | H23 | 179.0° | 179.9° |
| C4 | C5 | C18 | N6 | 1.0° | 0.0° |
| C5 | C4 | C3 | C19 | 179.9° | 180.0° |
| C5 | C4 | C3 | C2 | 180.0° | 180.0° |
| C5 | C4 | C19 | N6 | 0.0° | 0.0° |
| C5 | C4 | C19 | C20 | 179.7° | 179.7° |
| C5 | C4 | C3 | H3 | 0.0° | 0.0° |
| C4 | C5 | C18 | H22 | 179.0° | 180.0° |
| C18 | N6 | C19 | C4 | 0.6° | 0.0° |
| C18 | N6 | C19 | H23 | 180.0° | 179.9° |
| C18 | N6 | C19 | C20 | 179.7° | 179.7° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C3 | C4 | C19 | N6 | 180.0° | 180.0° |
| C3 | C4 | C19 | C20 | 0.2° | 0.3° |
| C4 | C3 | C2 | C1 | 0.4° | 0.0° |
| C4 | C3 | C2 | H2 | 179.6° | 180.0° |
| C19 | C4 | C3 | C2 | 0.1° | 0.0° |
| C4 | C19 | N6 | C20 | 179.7° | 179.7° |
| C4 | C19 | C20 | C1 | 0.1° | 0.5° |
| C19 | C4 | C3 | H3 | 179.9° | 180.0° |
| C4 | C19 | N6 | H23 | 179.4° | 179.9° |
| C4 | C19 | C20 | H24 | 179.9° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | C20 | 0.5° | 0.3° |
| C3 | C2 | C1 | H1 | 179.5° | 180.0° |
| N6 | C19 | C20 | C1 | 179.8° | 179.8° |
| C19 | N6 | C18 | H22 | 179.0° | 180.0° |
| N6 | C19 | C20 | H24 | 0.2° | 0.3° |
| C19 | C20 | C1 | C2 | 0.2° | 0.5° |
| C19 | C20 | C1 | H24 | 180.0° | 179.5° |
| C19 | C20 | C1 | H1 | 179.8° | 179.7° |
| C20 | C19 | N6 | H23 | 0.3° | 0.2° |
| C2 | C1 | C20 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H3 | 179.6° | 180.0° |
| C2 | C1 | C20 | H24 | 179.7° | 180.0° |
| C20 | C1 | C2 | H2 | 179.5° | 179.7° |
| H1 | C1 | C2 | H2 | 0.5° | 0.0° |
| H1 | C1 | C20 | H24 | 0.2° | 0.2° |
| H2 | C2 | C3 | H3 | 0.4° | 0.0° |
| H4 | C7 | C8 | H5 | 0.8° | 0.0° |
| H7 | C12 | C13 | H9 | 114.6° | 180.0° |
| H7 | C12 | C13 | H10 | 126.5° | 60.0° |
| H8 | C12 | C13 | H9 | 127.1° | 60.0° |
| H8 | C12 | C13 | H10 | 8.2° | 180.0° |
| H12 | C14 | C15 | H14 | 159.2° | 58.3° |
| H12 | C14 | C15 | H15 | 39.8° | 61.7° |
| H13 | C14 | C15 | H14 | 40.0° | 178.4° |
| H13 | C14 | C15 | H15 | 79.3° | 58.4° |
| H14 | C15 | N5 | H16 | 60.9° | 175.4° |
| H15 | C15 | N5 | H16 | 58.4° | 55.4° |
| H16 | N5 | C16 | H18 | 18.8° | 175.4° |
| H16 | N5 | C16 | H19 | 100.3° | 55.5° |
| H18 | C16 | C17 | H20 | 41.5° | 178.4° |
| H18 | C16 | C17 | H21 | 77.8° | 58.3° |
| H19 | C16 | C17 | H20 | 160.7° | 58.4° |
| H19 | C16 | C17 | H21 | 41.4° | 61.7° |
| H22 | C18 | N6 | H23 | 1.1° | 0.1° |
