A1A82
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| O1 | C1 | sing | 1.43Å | 1.40Å | |
| C10 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.57Å | |
| C3 | C2 | sing | 1.53Å | 1.58Å | |
| C1 | C2 | sing | 1.53Å | 1.56Å | |
| C4 | O2 | sing | 1.43Å | 1.40Å | |
| C2 | N1 | sing | 1.47Å | 1.49Å | |
| N1 | C11 | sing | 1.38Å | 1.39Å | |
| C11 | C14 | doub | 1.40Å | 1.44Å | Aromatic |
| C11 | N2 | sing | 1.33Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.46Å | 1.44Å | Aromatic |
| C15 | C16 | doub | 1.34Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.41Å | 1.43Å | Aromatic |
| N2 | C12 | doub | 1.32Å | 1.37Å | Aromatic |
| C16 | N4 | sing | 1.37Å | 1.40Å | Aromatic |
| C12 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C13 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C13 | N3 | doub | 1.33Å | 1.37Å | Aromatic |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å | |
| O1 | H3 | sing | 0.97Å | 0.95Å | |
| O2 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C8 | C9 | 118.9° | 120.0° |
| C8 | C7 | C6 | 120.5° | 120.0° |
| C8 | C7 | H10 | 119.8° | 120.0° |
| C7 | C8 | H11 | 120.6° | 120.0° |
| C8 | C9 | C10 | 120.6° | 120.0° |
| C8 | C9 | H12 | 119.7° | 120.0° |
| C9 | C8 | H11 | 120.6° | 120.0° |
| C7 | C6 | C5 | 121.4° | 120.0° |
| C7 | C6 | H9 | 119.3° | 120.0° |
| C6 | C7 | H10 | 119.8° | 120.0° |
| C9 | C10 | C5 | 121.3° | 120.0° |
| C10 | C9 | H12 | 119.7° | 120.0° |
| C9 | C10 | H13 | 119.4° | 120.0° |
| C6 | C5 | C10 | 117.4° | 120.0° |
| C6 | C5 | C4 | 120.9° | 120.0° |
| C5 | C6 | H9 | 119.3° | 120.0° |
| O1 | C1 | C2 | 106.6° | 109.4° |
| O1 | C1 | H5 | 110.2° | 109.5° |
| O1 | C1 | H4 | 110.2° | 109.4° |
| C1 | O1 | H3 | 109.5° | 114.0° |
| C10 | C5 | C4 | 121.7° | 120.0° |
| C5 | C10 | H13 | 119.4° | 120.0° |
| C5 | C4 | C3 | 114.2° | 109.5° |
| C5 | C4 | O2 | 109.1° | 109.5° |
| C5 | C4 | H2 | 108.6° | 109.5° |
| C4 | C3 | C2 | 114.0° | 109.5° |
| C3 | C4 | O2 | 106.2° | 109.4° |
| C4 | C3 | H7 | 108.4° | 109.4° |
| C4 | C3 | H6 | 108.3° | 109.5° |
| C3 | C4 | H2 | 108.2° | 109.5° |
| C3 | C2 | C1 | 108.5° | 109.5° |
| C3 | C2 | N1 | 110.9° | 109.5° |
| C2 | C3 | H7 | 108.3° | 109.5° |
| C2 | C3 | H6 | 108.4° | 109.5° |
| C3 | C2 | H1 | 108.6° | 109.5° |
| C1 | C2 | N1 | 110.1° | 109.4° |
| C2 | C1 | H5 | 110.2° | 109.5° |
| C2 | C1 | H4 | 110.2° | 109.5° |
| C1 | C2 | H1 | 108.9° | 109.5° |
| O2 | C4 | H2 | 110.5° | 109.5° |
| C4 | O2 | H8 | 109.5° | 114.0° |
| C2 | N1 | C11 | 123.8° | 120.0° |
| N1 | C2 | H1 | 109.8° | 109.5° |
| C2 | N1 | H14 | 105.8° | 120.0° |
| N1 | C11 | C14 | 122.4° | 120.8° |
| N1 | C11 | N2 | 117.8° | 120.9° |
| C11 | N1 | H14 | 105.7° | 120.0° |
| C14 | C11 | N2 | 119.7° | 118.3° |
| C11 | C14 | C15 | 140.2° | 135.2° |
| C11 | C14 | C13 | 115.0° | 118.7° |
| C11 | N2 | C12 | 117.9° | 121.0° |
| C14 | C15 | C16 | 108.8° | 106.8° |
| C15 | C14 | C13 | 104.8° | 106.2° |
| C14 | C15 | H16 | 125.6° | 126.6° |
| C15 | C16 | N4 | 108.7° | 109.9° |
| C16 | C15 | H16 | 125.6° | 126.6° |
| C15 | C16 | H17 | 125.6° | 125.1° |
| C14 | C13 | N4 | 109.8° | 107.2° |
| C14 | C13 | N3 | 126.3° | 118.5° |
| N2 | C12 | N3 | 128.7° | 122.7° |
| N2 | C12 | H15 | 115.7° | 118.7° |
| C16 | N4 | C13 | 107.8° | 110.0° |
| N4 | C16 | H17 | 125.7° | 125.1° |
| C16 | N4 | H18 | 126.1° | 125.0° |
| C12 | N3 | C13 | 112.4° | 120.7° |
| N3 | C12 | H15 | 115.7° | 118.6° |
| N4 | C13 | N3 | 123.9° | 134.3° |
| C13 | N4 | H18 | 126.1° | 125.0° |
| H7 | C3 | H6 | 109.4° | 109.5° |
| H5 | C1 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C8 | C9 | H11 | 180.0° | 179.9° |
| C8 | C7 | C6 | H10 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.3° |
| C8 | C7 | C6 | C5 | 0.2° | 0.0° |
| C8 | C7 | C6 | H9 | 179.8° | 179.7° |
| C7 | C8 | C9 | H12 | 179.9° | 179.7° |
| C9 | C8 | C7 | C6 | 0.2° | 0.0° |
| C8 | C9 | C10 | H12 | 180.0° | 179.4° |
| C8 | C9 | C10 | C5 | 0.0° | 0.6° |
| C8 | C9 | C10 | H13 | 180.0° | 179.5° |
| C9 | C8 | C7 | H10 | 179.9° | 180.0° |
| C7 | C6 | C5 | H9 | 180.0° | 179.6° |
| C7 | C6 | C5 | C10 | 0.1° | 0.4° |
| C7 | C6 | C5 | C4 | 179.9° | 179.7° |
| C6 | C7 | C8 | H11 | 179.8° | 180.0° |
| C9 | C10 | C5 | C6 | 0.0° | 0.7° |
| C9 | C10 | C5 | H13 | 180.0° | 179.9° |
| C9 | C10 | C5 | C4 | 179.8° | 179.4° |
| C10 | C9 | C8 | H11 | 179.9° | 179.7° |
| C6 | C5 | C10 | C4 | 179.9° | 179.9° |
| C6 | C5 | C4 | C3 | 67.2° | 95.0° |
| C6 | C5 | C4 | O2 | 51.4° | 145.0° |
| C6 | C5 | C10 | H13 | 180.0° | 179.5° |
| C6 | C5 | C4 | H2 | 171.9° | 25.0° |
| C5 | C6 | C7 | H10 | 179.9° | 180.0° |
| O1 | C1 | C2 | C3 | 68.6° | 55.0° |
| O1 | C1 | C2 | H5 | 119.6° | 120.0° |
| O1 | C1 | C2 | H4 | 119.6° | 119.9° |
| O1 | C1 | C2 | N1 | 169.9° | 65.0° |
| O1 | C1 | H5 | H4 | 121.3° | 120.0° |
| O1 | C1 | C2 | H1 | 49.5° | 175.0° |
| C10 | C5 | C4 | C3 | 112.6° | 84.9° |
| C10 | C5 | C4 | O2 | 128.7° | 35.1° |
| C10 | C5 | C6 | H9 | 179.9° | 180.0° |
| C5 | C10 | C9 | H12 | 180.0° | 179.9° |
| C10 | C5 | C4 | H2 | 8.2° | 155.1° |
| C5 | C4 | C3 | O2 | 120.3° | 120.0° |
| C5 | C4 | C3 | H2 | 121.1° | 120.1° |
| C5 | C4 | C3 | C2 | 172.7° | 175.0° |
| C5 | C4 | O2 | H2 | 119.4° | 120.0° |
| C5 | C4 | C3 | H7 | 66.6° | 55.1° |
| C5 | C4 | C3 | H6 | 52.0° | 65.0° |
| C4 | C5 | C6 | H9 | 0.1° | 0.1° |
| C4 | C5 | C10 | H13 | 0.1° | 0.4° |
| C5 | C4 | O2 | H8 | 180.0° | 60.0° |
| C4 | C3 | C2 | H7 | 120.7° | 119.9° |
| C4 | C3 | C2 | H6 | 120.7° | 120.0° |
| C4 | C3 | C2 | C1 | 179.0° | 175.0° |
| C3 | C4 | O2 | H2 | 117.1° | 120.0° |
| C4 | C3 | C2 | N1 | 58.0° | 65.0° |
| C4 | C3 | H7 | H6 | 117.9° | 120.0° |
| C4 | C3 | C2 | H1 | 62.7° | 55.0° |
| C3 | C4 | O2 | H8 | 56.4° | 60.0° |
| C3 | C2 | C1 | N1 | 121.5° | 120.0° |
| C3 | C2 | C1 | H1 | 118.1° | 120.0° |
| C2 | C3 | C4 | O2 | 67.0° | 65.0° |
| C3 | C2 | N1 | H1 | 120.1° | 120.0° |
| C3 | C2 | N1 | C11 | 121.1° | 155.0° |
| C2 | C3 | H7 | H6 | 117.9° | 120.0° |
| C3 | C2 | C1 | H5 | 171.9° | 175.0° |
| C3 | C2 | C1 | H4 | 51.0° | 65.0° |
| C2 | C3 | C4 | H2 | 51.6° | 55.0° |
| C3 | C2 | N1 | H14 | 116.9° | 24.9° |
| C1 | C2 | N1 | H1 | 119.9° | 120.0° |
| C1 | C2 | N1 | C11 | 118.8° | 85.0° |
| C1 | C2 | C3 | H7 | 60.3° | 65.1° |
| C1 | C2 | C3 | H6 | 58.4° | 55.0° |
| C2 | C1 | H5 | H4 | 121.3° | 120.0° |
| C1 | C2 | N1 | H14 | 3.1° | 95.1° |
| C2 | C1 | O1 | H3 | 180.0° | 180.0° |
| O2 | C4 | C3 | H7 | 53.7° | 175.1° |
| O2 | C4 | C3 | H6 | 172.3° | 55.0° |
| C2 | N1 | C11 | H14 | 122.0° | 179.9° |
| C2 | N1 | C11 | C14 | 171.6° | 180.0° |
| C2 | N1 | C11 | N2 | 9.0° | 0.1° |
| N1 | C2 | C3 | H7 | 178.7° | 54.9° |
| N1 | C2 | C3 | H6 | 62.7° | 175.0° |
| N1 | C2 | C1 | H5 | 50.3° | 55.0° |
| N1 | C2 | C1 | H4 | 70.5° | 175.0° |
| N1 | C11 | C14 | N2 | 179.4° | 179.9° |
| N1 | C11 | C14 | C15 | 0.1° | 0.1° |
| N1 | C11 | C14 | C13 | 179.9° | 180.0° |
| N1 | C11 | N2 | C12 | 179.8° | 180.0° |
| C11 | N1 | C2 | H1 | 1.1° | 35.0° |
| C11 | C14 | C15 | C13 | 180.0° | 179.9° |
| C11 | C14 | C15 | C16 | 179.8° | 179.9° |
| C14 | C11 | N2 | C12 | 0.8° | 0.0° |
| C11 | C14 | C13 | N4 | 179.9° | 180.0° |
| C11 | C14 | C13 | N3 | 0.3° | 0.1° |
| C11 | C14 | C15 | H16 | 0.2° | 0.1° |
| C14 | C11 | N1 | H14 | 66.4° | 0.1° |
| N2 | C11 | C14 | C15 | 179.3° | 180.0° |
| N2 | C11 | C14 | C13 | 0.7° | 0.1° |
| C11 | N2 | C12 | N3 | 0.5° | 0.0° |
| C11 | N2 | C12 | H15 | 179.5° | 180.0° |
| N2 | C11 | N1 | H14 | 113.0° | 180.0° |
| C14 | C15 | C16 | H16 | 180.0° | 180.0° |
| C14 | C15 | C16 | N4 | 0.4° | 0.0° |
| C15 | C14 | C13 | N4 | 0.1° | 0.1° |
| C15 | C14 | C13 | N3 | 179.7° | 180.0° |
| C14 | C15 | C16 | H17 | 179.6° | 179.9° |
| C16 | C15 | C14 | C13 | 0.2° | 0.0° |
| C15 | C16 | N4 | H17 | 180.0° | 179.9° |
| C15 | C16 | N4 | C13 | 0.5° | 0.1° |
| C15 | C16 | N4 | H18 | 179.5° | 180.0° |
| C14 | C13 | N4 | C16 | 0.4° | 0.1° |
| C14 | C13 | N3 | C12 | 0.1° | 0.1° |
| C14 | C13 | N4 | N3 | 179.6° | 179.9° |
| C13 | C14 | C15 | H16 | 179.8° | 180.0° |
| C14 | C13 | N4 | H18 | 179.6° | 180.0° |
| N2 | C12 | N3 | H15 | 180.0° | 180.0° |
| N2 | C12 | N3 | C13 | 0.1° | 0.0° |
| C16 | N4 | C13 | H18 | 180.0° | 179.9° |
| C16 | N4 | C13 | N3 | 180.0° | 180.0° |
| N4 | C16 | C15 | H16 | 179.5° | 180.0° |
| C12 | N3 | C13 | N4 | 179.5° | 180.0° |
| C13 | N4 | C16 | H17 | 179.5° | 179.9° |
| C13 | N3 | C12 | H15 | 179.9° | 180.0° |
| N3 | C13 | N4 | H18 | 0.0° | 0.1° |
| H7 | C3 | C2 | H1 | 57.9° | 174.9° |
| H7 | C3 | C4 | H2 | 172.3° | 65.0° |
| H6 | C3 | C2 | H1 | 176.6° | 65.0° |
| H6 | C3 | C4 | H2 | 69.1° | 175.0° |
| H9 | C6 | C7 | H10 | 0.1° | 0.3° |
| H12 | C9 | C10 | H13 | 0.0° | 0.1° |
| H12 | C9 | C8 | H11 | 0.1° | 0.2° |
| H5 | C1 | C2 | H1 | 70.1° | 65.0° |
| H5 | C1 | O1 | H3 | 60.4° | 60.0° |
| H4 | C1 | C2 | H1 | 169.1° | 55.1° |
| H4 | C1 | O1 | H3 | 60.5° | 60.0° |
| H16 | C15 | C16 | H17 | 0.5° | 0.1° |
| H17 | C16 | N4 | H18 | 0.5° | 0.1° |
| H1 | C2 | N1 | H14 | 123.0° | 144.9° |
| H2 | C4 | O2 | H8 | 60.6° | 180.0° |
| H10 | C7 | C8 | H11 | 0.2° | 0.0° |
