A1A63
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.42Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C10 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.59Å | |
| C4 | O2 | sing | 1.43Å | 1.45Å | |
| O1 | C1 | sing | 1.43Å | 1.41Å | |
| C3 | C2 | sing | 1.53Å | 1.63Å | |
| C3 | O2 | sing | 1.43Å | 1.46Å | |
| C2 | C1 | sing | 1.53Å | 1.58Å | |
| C2 | N1 | sing | 1.46Å | 1.51Å | |
| N1 | C11 | sing | 1.38Å | 1.43Å | |
| C11 | N2 | doub | 1.33Å | 1.38Å | Aromatic |
| C11 | C14 | sing | 1.40Å | 1.45Å | Aromatic |
| C15 | C14 | sing | 1.46Å | 1.47Å | Aromatic |
| C15 | C16 | doub | 1.34Å | 1.40Å | Aromatic |
| N2 | C12 | sing | 1.32Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.41Å | 1.44Å | Aromatic |
| C16 | N4 | sing | 1.37Å | 1.35Å | Aromatic |
| C12 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| C13 | N4 | sing | 1.37Å | 1.36Å | Aromatic |
| C13 | N3 | sing | 1.33Å | 1.37Å | Aromatic |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | 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 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | 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 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | 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 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 119.2° | 120.0° |
| C8 | C9 | C10 | 120.6° | 120.0° |
| C8 | C9 | H12 | 119.7° | 120.0° |
| C9 | C8 | H11 | 120.4° | 120.0° |
| C8 | C7 | C6 | 120.1° | 120.0° |
| C8 | C7 | H10 | 120.0° | 120.0° |
| C7 | C8 | H11 | 120.4° | 120.0° |
| C9 | C10 | C5 | 121.2° | 120.0° |
| C10 | C9 | H12 | 119.7° | 120.0° |
| C9 | C10 | H13 | 119.4° | 120.0° |
| C7 | C6 | C5 | 121.6° | 120.0° |
| C7 | C6 | H9 | 119.2° | 119.9° |
| C6 | C7 | H10 | 120.0° | 120.0° |
| C10 | C5 | C6 | 117.3° | 120.0° |
| C10 | C5 | C4 | 121.3° | 120.0° |
| C5 | C10 | H13 | 119.4° | 120.0° |
| C6 | C5 | C4 | 121.4° | 120.0° |
| C5 | C6 | H9 | 119.2° | 120.0° |
| C5 | C4 | O2 | 112.0° | 109.5° |
| C5 | C4 | H7 | 108.8° | 109.5° |
| C5 | C4 | H8 | 108.8° | 109.5° |
| C4 | O2 | C3 | 118.7° | 114.0° |
| O2 | C4 | H7 | 108.8° | 109.4° |
| O2 | C4 | H8 | 108.8° | 109.5° |
| O1 | C1 | C2 | 107.5° | 109.5° |
| O1 | C1 | H4 | 110.0° | 109.5° |
| O1 | C1 | H3 | 110.0° | 109.4° |
| C1 | O1 | H2 | 109.5° | 114.0° |
| C2 | C3 | O2 | 110.8° | 109.5° |
| C3 | C2 | C1 | 110.5° | 109.5° |
| C3 | C2 | N1 | 110.7° | 109.5° |
| C2 | C3 | H6 | 109.1° | 109.5° |
| C2 | C3 | H5 | 109.1° | 109.5° |
| C3 | C2 | H1 | 107.0° | 109.5° |
| O2 | C3 | H6 | 109.1° | 109.5° |
| O2 | C3 | H5 | 109.1° | 109.5° |
| C1 | C2 | N1 | 112.8° | 109.5° |
| C2 | C1 | H4 | 109.9° | 109.5° |
| C2 | C1 | H3 | 109.9° | 109.5° |
| C1 | C2 | H1 | 107.4° | 109.4° |
| C2 | N1 | C11 | 131.5° | 120.0° |
| N1 | C2 | H1 | 108.2° | 109.5° |
| C2 | N1 | H14 | 103.7° | 120.0° |
| N1 | C11 | N2 | 124.0° | 120.9° |
| N1 | C11 | C14 | 118.1° | 120.9° |
| C11 | N1 | H14 | 103.7° | 120.0° |
| N2 | C11 | C14 | 118.0° | 118.3° |
| C11 | N2 | C12 | 119.7° | 121.1° |
| C11 | C14 | C15 | 138.8° | 135.1° |
| C11 | C14 | C13 | 116.0° | 118.7° |
| C14 | C15 | C16 | 107.7° | 106.8° |
| C15 | C14 | C13 | 105.2° | 106.2° |
| C14 | C15 | H16 | 126.2° | 126.6° |
| C15 | C16 | N4 | 107.0° | 109.8° |
| C16 | C15 | H16 | 126.1° | 126.6° |
| C15 | C16 | H17 | 126.5° | 125.1° |
| N2 | C12 | N3 | 127.0° | 122.7° |
| N2 | C12 | H15 | 116.5° | 118.7° |
| C14 | C13 | N4 | 106.1° | 107.1° |
| C14 | C13 | N3 | 126.2° | 118.6° |
| C16 | N4 | C13 | 114.0° | 110.0° |
| N4 | C16 | H17 | 126.5° | 125.1° |
| C16 | N4 | H18 | 123.0° | 125.0° |
| C12 | N3 | C13 | 113.1° | 120.7° |
| N3 | C12 | H15 | 116.5° | 118.6° |
| N4 | C13 | N3 | 127.6° | 134.3° |
| C13 | N4 | H18 | 123.0° | 125.0° |
| H6 | C3 | H5 | 109.5° | 109.4° |
| H4 | C1 | H3 | 109.5° | 109.4° |
| H7 | C4 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H11 | 180.0° | 179.7° |
| C8 | C9 | C10 | H12 | 180.0° | 179.4° |
| C9 | C8 | C7 | C6 | 0.2° | 0.1° |
| C8 | C9 | C10 | C5 | 0.2° | 0.6° |
| C8 | C9 | C10 | H13 | 179.8° | 179.5° |
| C9 | C8 | C7 | H10 | 179.8° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.3° |
| C8 | C7 | C6 | H10 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.5° | 0.1° |
| C8 | C7 | C6 | H9 | 179.5° | 179.7° |
| C7 | C8 | C9 | H12 | 179.9° | 179.7° |
| C9 | C10 | C5 | H13 | 180.0° | 179.9° |
| C9 | C10 | C5 | C6 | 0.0° | 0.6° |
| C9 | C10 | C5 | C4 | 179.7° | 179.5° |
| C10 | C9 | C8 | H11 | 179.9° | 180.0° |
| C7 | C6 | C5 | C10 | 0.4° | 0.3° |
| C7 | C6 | C5 | H9 | 180.0° | 179.8° |
| C7 | C6 | C5 | C4 | 180.0° | 179.8° |
| C6 | C7 | C8 | H11 | 179.8° | 179.7° |
| C10 | C5 | C6 | C4 | 179.6° | 179.9° |
| C10 | C5 | C4 | O2 | 144.0° | 90.0° |
| C10 | C5 | C6 | H9 | 179.6° | 180.0° |
| C5 | C10 | C9 | H12 | 179.8° | 180.0° |
| C10 | C5 | C4 | H7 | 95.6° | 29.9° |
| C10 | C5 | C4 | H8 | 23.6° | 149.9° |
| C6 | C5 | C4 | O2 | 36.4° | 90.0° |
| C6 | C5 | C10 | H13 | 180.0° | 179.5° |
| C6 | C5 | C4 | H7 | 84.0° | 150.0° |
| C6 | C5 | C4 | H8 | 156.8° | 30.0° |
| C5 | C6 | C7 | H10 | 179.5° | 180.0° |
| C5 | C4 | O2 | H7 | 120.4° | 120.0° |
| C5 | C4 | O2 | H8 | 120.4° | 120.0° |
| C5 | C4 | O2 | C3 | 91.9° | 180.0° |
| C4 | C5 | C6 | H9 | 0.1° | 0.1° |
| C4 | C5 | C10 | H13 | 0.3° | 0.4° |
| C5 | C4 | H7 | H8 | 118.8° | 120.0° |
| C4 | O2 | C3 | C2 | 87.8° | 180.0° |
| C4 | O2 | C3 | H6 | 32.4° | 59.9° |
| C4 | O2 | C3 | H5 | 152.0° | 60.0° |
| O2 | C4 | H7 | H8 | 118.8° | 120.0° |
| O1 | C1 | C2 | C3 | 48.2° | 55.0° |
| O1 | C1 | C2 | H4 | 119.7° | 120.0° |
| O1 | C1 | C2 | H3 | 119.7° | 120.0° |
| O1 | C1 | C2 | N1 | 172.7° | 65.0° |
| O1 | C1 | H4 | H3 | 120.9° | 119.9° |
| O1 | C1 | C2 | H1 | 68.1° | 175.0° |
| C2 | C3 | O2 | H6 | 120.2° | 120.0° |
| C2 | C3 | O2 | H5 | 120.2° | 120.0° |
| C3 | C2 | C1 | N1 | 124.5° | 120.0° |
| C3 | C2 | C1 | H1 | 116.3° | 120.0° |
| C3 | C2 | N1 | H1 | 116.9° | 120.0° |
| C3 | C2 | N1 | C11 | 79.0° | 155.0° |
| C2 | C3 | H6 | H5 | 119.4° | 120.0° |
| C3 | C2 | C1 | H4 | 71.5° | 65.0° |
| C3 | C2 | C1 | H3 | 167.9° | 175.0° |
| C3 | C2 | N1 | H14 | 158.2° | 25.1° |
| O2 | C3 | C2 | C1 | 152.2° | 55.0° |
| O2 | C3 | C2 | N1 | 26.5° | 65.0° |
| O2 | C3 | H6 | H5 | 119.4° | 120.0° |
| O2 | C3 | C2 | H1 | 91.1° | 174.9° |
| C3 | O2 | C4 | H7 | 28.4° | 60.1° |
| C3 | O2 | C4 | H8 | 147.7° | 60.0° |
| C1 | C2 | N1 | H1 | 118.7° | 120.0° |
| C1 | C2 | N1 | C11 | 45.3° | 85.0° |
| C1 | C2 | C3 | H6 | 87.6° | 175.0° |
| C1 | C2 | C3 | H5 | 32.0° | 65.0° |
| C2 | C1 | H4 | H3 | 120.9° | 120.1° |
| C1 | C2 | N1 | H14 | 77.5° | 95.0° |
| C2 | C1 | O1 | H2 | 180.0° | 180.0° |
| C2 | N1 | C11 | H14 | 122.8° | 179.9° |
| C2 | N1 | C11 | N2 | 0.8° | 0.0° |
| C2 | N1 | C11 | C14 | 178.2° | 180.0° |
| N1 | C2 | C3 | H6 | 146.7° | 55.0° |
| N1 | C2 | C3 | H5 | 93.7° | 175.0° |
| N1 | C2 | C1 | H4 | 53.0° | 175.0° |
| N1 | C2 | C1 | H3 | 67.7° | 55.0° |
| N1 | C11 | N2 | C14 | 179.0° | 180.0° |
| N1 | C11 | C14 | C15 | 0.5° | 0.0° |
| N1 | C11 | N2 | C12 | 179.4° | 180.0° |
| N1 | C11 | C14 | C13 | 179.4° | 180.0° |
| C11 | N1 | C2 | H1 | 164.1° | 35.0° |
| N2 | C11 | C14 | C15 | 179.6° | 180.0° |
| N2 | C11 | C14 | C13 | 0.3° | 0.0° |
| C11 | N2 | C12 | N3 | 0.0° | 0.0° |
| C11 | N2 | C12 | H15 | 180.0° | 180.0° |
| N2 | C11 | N1 | H14 | 123.6° | 180.0° |
| C11 | C14 | C15 | C13 | 179.9° | 180.0° |
| C11 | C14 | C15 | C16 | 179.9° | 180.0° |
| C14 | C11 | N2 | C12 | 0.4° | 0.0° |
| C11 | C14 | C13 | N4 | 179.9° | 179.9° |
| C11 | C14 | C13 | N3 | 0.1° | 0.1° |
| C11 | C14 | C15 | H16 | 0.1° | 0.1° |
| C14 | C11 | N1 | H14 | 55.4° | 0.1° |
| C14 | C15 | C16 | H16 | 180.0° | 179.9° |
| C14 | C15 | C16 | N4 | 0.3° | 0.0° |
| C15 | C14 | C13 | N4 | 0.0° | 0.1° |
| C15 | C14 | C13 | N3 | 179.9° | 179.9° |
| C14 | C15 | C16 | H17 | 179.7° | 180.0° |
| C16 | C15 | C14 | C13 | 0.2° | 0.0° |
| C15 | C16 | N4 | H17 | 180.0° | 180.0° |
| C15 | C16 | N4 | C13 | 0.3° | 0.0° |
| C15 | C16 | N4 | H18 | 179.7° | 179.9° |
| N2 | C12 | N3 | H15 | 180.0° | 180.0° |
| N2 | C12 | N3 | C13 | 0.4° | 0.1° |
| C14 | C13 | N4 | C16 | 0.2° | 0.1° |
| C14 | C13 | N3 | C12 | 0.5° | 0.1° |
| C14 | C13 | N4 | N3 | 179.9° | 179.9° |
| C13 | C14 | C15 | H16 | 179.8° | 179.9° |
| C14 | C13 | N4 | H18 | 179.8° | 180.0° |
| C16 | N4 | C13 | H18 | 180.0° | 179.9° |
| C16 | N4 | C13 | N3 | 179.8° | 179.9° |
| N4 | C16 | C15 | H16 | 179.7° | 179.9° |
| C12 | N3 | C13 | N4 | 179.6° | 179.9° |
| C13 | N4 | C16 | H17 | 179.7° | 179.9° |
| C13 | N3 | C12 | H15 | 179.6° | 180.0° |
| N3 | C13 | N4 | H18 | 0.3° | 0.2° |
| H6 | C3 | C2 | H1 | 29.0° | 65.0° |
| H5 | C3 | C2 | H1 | 148.7° | 54.9° |
| H9 | C6 | C7 | H10 | 0.5° | 0.2° |
| H12 | C9 | C10 | H13 | 0.2° | 0.0° |
| H12 | C9 | C8 | H11 | 0.1° | 0.6° |
| H4 | C1 | C2 | H1 | 172.2° | 55.0° |
| H4 | C1 | O1 | H2 | 60.3° | 59.9° |
| H3 | C1 | C2 | H1 | 51.6° | 65.1° |
| H3 | C1 | O1 | H2 | 60.3° | 60.0° |
| H16 | C15 | C16 | H17 | 0.3° | 0.1° |
| H17 | C16 | N4 | H18 | 0.3° | 0.1° |
| H1 | C2 | N1 | H14 | 41.3° | 145.0° |
| H10 | C7 | C8 | H11 | 0.2° | 0.2° |
