A1A64
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| C10 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.58Å | |
| O1 | C1 | sing | 1.43Å | 1.41Å | |
| C1 | C2 | sing | 1.53Å | 1.59Å | |
| O2 | C4 | sing | 1.43Å | 1.44Å | |
| O2 | C3 | sing | 1.43Å | 1.44Å | |
| C3 | C2 | sing | 1.53Å | 1.62Å | |
| C2 | N1 | sing | 1.47Å | 1.50Å | |
| N1 | C11 | sing | 1.38Å | 1.43Å | |
| C11 | C14 | doub | 1.40Å | 1.45Å | Aromatic |
| C11 | N2 | sing | 1.33Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.46Å | 1.47Å | Aromatic |
| C15 | C16 | doub | 1.34Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.41Å | 1.45Å | Aromatic |
| N2 | C12 | doub | 1.32Å | 1.39Å | Aromatic |
| C16 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C13 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C13 | N3 | doub | 1.33Å | 1.38Å | Aromatic |
| C12 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
| O1 | H2 | sing | 0.97Å | 0.95Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C8 | C9 | 119.2° | 120.0° |
| C8 | C7 | C6 | 120.3° | 120.0° |
| C8 | C7 | H10 | 119.8° | 120.0° |
| C7 | C8 | H11 | 120.4° | 120.0° |
| C8 | C9 | C10 | 120.2° | 120.0° |
| C9 | C8 | H11 | 120.4° | 120.1° |
| C8 | C9 | H12 | 119.9° | 120.0° |
| C7 | C6 | C5 | 121.4° | 120.0° |
| C7 | C6 | H9 | 119.3° | 120.0° |
| C6 | C7 | H10 | 119.9° | 120.0° |
| C9 | C10 | C5 | 121.7° | 120.0° |
| C9 | C10 | H13 | 119.2° | 120.0° |
| C10 | C9 | H12 | 119.9° | 120.0° |
| C6 | C5 | C10 | 117.2° | 120.0° |
| C6 | C5 | C4 | 121.4° | 120.0° |
| C5 | C6 | H9 | 119.3° | 120.0° |
| C10 | C5 | C4 | 121.3° | 120.0° |
| C5 | C10 | H13 | 119.1° | 120.0° |
| C5 | C4 | O2 | 112.2° | 109.5° |
| C5 | C4 | H7 | 108.8° | 109.5° |
| C5 | C4 | H8 | 108.8° | 109.5° |
| O1 | C1 | C2 | 108.0° | 109.5° |
| C1 | O1 | H2 | 109.5° | 114.0° |
| O1 | C1 | H4 | 109.8° | 109.5° |
| O1 | C1 | H3 | 109.8° | 109.4° |
| C1 | C2 | C3 | 108.3° | 109.5° |
| C1 | C2 | N1 | 111.0° | 109.5° |
| C2 | C1 | H4 | 109.9° | 109.5° |
| C2 | C1 | H3 | 109.9° | 109.4° |
| C1 | C2 | H1 | 109.0° | 109.5° |
| C4 | O2 | C3 | 117.9° | 114.0° |
| O2 | C4 | H7 | 108.8° | 109.5° |
| O2 | C4 | H8 | 108.8° | 109.4° |
| O2 | C3 | C2 | 110.0° | 109.4° |
| O2 | C3 | H5 | 109.3° | 109.5° |
| O2 | C3 | H6 | 109.3° | 109.5° |
| C3 | C2 | N1 | 109.7° | 109.5° |
| C3 | C2 | H1 | 108.7° | 109.4° |
| C2 | C3 | H5 | 109.4° | 109.5° |
| C2 | C3 | H6 | 109.3° | 109.5° |
| C2 | N1 | C11 | 126.5° | 120.0° |
| N1 | C2 | H1 | 110.2° | 109.5° |
| C2 | N1 | H14 | 105.1° | 120.0° |
| N1 | C11 | C14 | 123.0° | 120.8° |
| N1 | C11 | N2 | 119.5° | 120.9° |
| C11 | N1 | H14 | 105.0° | 120.0° |
| C14 | C11 | N2 | 117.5° | 118.3° |
| C11 | C14 | C15 | 140.1° | 135.1° |
| C11 | C14 | C13 | 115.1° | 118.6° |
| C11 | N2 | C12 | 120.7° | 121.1° |
| C14 | C15 | C16 | 108.0° | 106.8° |
| C15 | C14 | C13 | 104.8° | 106.2° |
| C14 | C15 | H16 | 126.0° | 126.6° |
| C15 | C16 | N4 | 107.7° | 109.8° |
| C16 | C15 | H16 | 126.0° | 126.6° |
| C15 | C16 | H17 | 126.1° | 125.1° |
| C14 | C13 | N4 | 106.9° | 107.1° |
| C14 | C13 | N3 | 127.6° | 118.6° |
| N2 | C12 | N3 | 127.6° | 122.7° |
| N2 | C12 | H15 | 116.2° | 118.7° |
| C16 | N4 | C13 | 112.5° | 110.0° |
| N4 | C16 | H17 | 126.2° | 125.1° |
| C16 | N4 | H18 | 123.7° | 125.1° |
| N4 | C13 | N3 | 125.5° | 134.3° |
| C13 | N4 | H18 | 123.7° | 124.9° |
| C13 | N3 | C12 | 111.5° | 120.7° |
| N3 | C12 | H15 | 116.2° | 118.6° |
| H4 | C1 | H3 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H7 | C4 | H8 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C8 | C9 | H11 | 180.0° | 180.0° |
| C8 | C7 | C6 | H10 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.2° |
| C8 | C7 | C6 | C5 | 0.1° | 0.0° |
| C8 | C7 | C6 | H9 | 179.9° | 180.0° |
| C7 | C8 | C9 | H12 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.1° | 0.0° |
| C8 | C9 | C10 | H12 | 180.0° | 179.8° |
| C8 | C9 | C10 | C5 | 0.1° | 0.5° |
| C9 | C8 | C7 | H10 | 179.9° | 180.0° |
| C8 | C9 | C10 | H13 | 179.9° | 179.8° |
| C7 | C6 | C5 | H9 | 180.0° | 180.0° |
| C7 | C6 | C5 | C10 | 0.0° | 0.3° |
| C7 | C6 | C5 | C4 | 179.9° | 180.0° |
| C6 | C7 | C8 | H11 | 179.9° | 180.0° |
| C9 | C10 | C5 | C6 | 0.1° | 0.6° |
| C9 | C10 | C5 | H13 | 180.0° | 179.7° |
| C9 | C10 | C5 | C4 | 180.0° | 179.7° |
| C10 | C9 | C8 | H11 | 180.0° | 179.7° |
| C6 | C5 | C10 | C4 | 179.9° | 179.7° |
| C6 | C5 | C4 | O2 | 153.8° | 90.0° |
| C6 | C5 | C4 | H7 | 33.3° | 150.0° |
| C6 | C5 | C4 | H8 | 85.8° | 30.0° |
| C5 | C6 | C7 | H10 | 179.9° | 180.0° |
| C6 | C5 | C10 | H13 | 179.9° | 179.8° |
| C10 | C5 | C4 | O2 | 26.1° | 90.3° |
| C10 | C5 | C4 | H7 | 146.6° | 29.8° |
| C10 | C5 | C4 | H8 | 94.3° | 149.7° |
| C10 | C5 | C6 | H9 | 180.0° | 179.7° |
| C5 | C10 | C9 | H12 | 179.9° | 179.7° |
| C5 | C4 | O2 | H7 | 120.4° | 120.1° |
| C5 | C4 | O2 | H8 | 120.4° | 120.1° |
| C5 | C4 | O2 | C3 | 95.7° | 180.0° |
| C5 | C4 | H7 | H8 | 118.7° | 120.0° |
| C4 | C5 | C6 | H9 | 0.1° | 0.0° |
| C4 | C5 | C10 | H13 | 0.0° | 0.0° |
| O1 | C1 | C2 | H4 | 119.8° | 120.0° |
| O1 | C1 | C2 | H3 | 119.8° | 119.9° |
| O1 | C1 | C2 | C3 | 81.3° | 55.0° |
| O1 | C1 | C2 | N1 | 39.1° | 65.0° |
| O1 | C1 | H4 | H3 | 120.7° | 120.0° |
| O1 | C1 | C2 | H1 | 160.6° | 175.0° |
| C1 | C2 | C3 | O2 | 42.7° | 55.0° |
| C1 | C2 | C3 | N1 | 121.3° | 120.0° |
| C1 | C2 | C3 | H1 | 118.3° | 120.0° |
| C1 | C2 | N1 | H1 | 120.8° | 120.1° |
| C1 | C2 | N1 | C11 | 170.4° | 85.0° |
| C2 | C1 | O1 | H2 | 180.0° | 180.0° |
| C2 | C1 | H4 | H3 | 120.7° | 120.0° |
| C1 | C2 | C3 | H5 | 162.8° | 65.0° |
| C1 | C2 | C3 | H6 | 77.3° | 175.0° |
| C1 | C2 | N1 | H14 | 48.2° | 95.0° |
| C4 | O2 | C3 | C2 | 164.0° | 180.0° |
| C4 | O2 | C3 | H5 | 43.9° | 60.0° |
| C4 | O2 | C3 | H6 | 75.9° | 60.0° |
| O2 | C4 | H7 | H8 | 118.8° | 119.9° |
| O2 | C3 | C2 | H5 | 120.1° | 120.0° |
| O2 | C3 | C2 | H6 | 120.1° | 120.0° |
| O2 | C3 | C2 | N1 | 78.5° | 65.0° |
| O2 | C3 | C2 | H1 | 161.0° | 175.0° |
| O2 | C3 | H5 | H6 | 119.7° | 120.0° |
| C3 | O2 | C4 | H7 | 143.9° | 59.9° |
| C3 | O2 | C4 | H8 | 24.7° | 59.9° |
| C3 | C2 | N1 | H1 | 119.6° | 119.9° |
| C3 | C2 | N1 | C11 | 70.0° | 155.0° |
| C3 | C2 | C1 | H4 | 38.4° | 65.0° |
| C3 | C2 | C1 | H3 | 158.9° | 175.0° |
| C2 | C3 | H5 | H6 | 119.7° | 120.0° |
| C3 | C2 | N1 | H14 | 167.8° | 25.0° |
| C2 | N1 | C11 | H14 | 122.3° | 180.0° |
| C2 | N1 | C11 | C14 | 144.1° | 180.0° |
| C2 | N1 | C11 | N2 | 36.6° | 0.2° |
| N1 | C2 | C1 | H4 | 158.9° | 175.0° |
| N1 | C2 | C1 | H3 | 80.7° | 55.0° |
| N1 | C2 | C3 | H5 | 41.6° | 175.0° |
| N1 | C2 | C3 | H6 | 161.4° | 55.0° |
| N1 | C11 | C14 | N2 | 179.3° | 179.8° |
| N1 | C11 | C14 | C15 | 0.5° | 0.1° |
| N1 | C11 | C14 | C13 | 179.6° | 179.7° |
| N1 | C11 | N2 | C12 | 179.6° | 179.8° |
| C11 | N1 | C2 | H1 | 49.6° | 35.1° |
| C11 | C14 | C15 | C13 | 179.9° | 179.9° |
| C11 | C14 | C15 | C16 | 179.8° | 179.9° |
| C14 | C11 | N2 | C12 | 0.3° | 0.0° |
| C11 | C14 | C13 | N4 | 179.9° | 180.0° |
| C11 | C14 | C13 | N3 | 0.0° | 0.1° |
| C11 | C14 | C15 | H16 | 0.2° | 0.1° |
| C14 | C11 | N1 | H14 | 93.6° | 0.1° |
| N2 | C11 | C14 | C15 | 179.8° | 180.0° |
| N2 | C11 | C14 | C13 | 0.3° | 0.1° |
| C11 | N2 | C12 | N3 | 0.1° | 0.0° |
| C11 | N2 | C12 | H15 | 179.9° | 180.0° |
| N2 | C11 | N1 | H14 | 85.7° | 179.7° |
| C14 | C15 | C16 | H16 | 180.0° | 180.0° |
| C14 | C15 | C16 | N4 | 0.1° | 0.0° |
| C15 | C14 | C13 | N4 | 0.0° | 0.1° |
| C15 | C14 | C13 | N3 | 180.0° | 180.0° |
| C14 | C15 | C16 | H17 | 179.9° | 180.0° |
| C16 | C15 | C14 | C13 | 0.1° | 0.1° |
| C15 | C16 | N4 | H17 | 180.0° | 179.9° |
| C15 | C16 | N4 | C13 | 0.1° | 0.0° |
| C15 | C16 | N4 | H18 | 179.8° | 180.0° |
| C14 | C13 | N4 | C16 | 0.1° | 0.0° |
| C14 | C13 | N4 | N3 | 180.0° | 180.0° |
| C14 | C13 | N3 | C12 | 0.2° | 0.0° |
| C13 | C14 | C15 | H16 | 179.9° | 179.9° |
| C14 | C13 | N4 | H18 | 179.9° | 180.0° |
| N2 | C12 | N3 | C13 | 0.1° | 0.0° |
| N2 | C12 | N3 | H15 | 180.0° | 180.0° |
| C16 | N4 | C13 | H18 | 180.0° | 180.0° |
| C16 | N4 | C13 | N3 | 179.9° | 180.0° |
| N4 | C16 | C15 | H16 | 179.8° | 180.0° |
| N4 | C13 | N3 | C12 | 179.9° | 180.0° |
| C13 | N4 | C16 | H17 | 179.9° | 179.9° |
| C13 | N3 | C12 | H15 | 179.8° | 180.0° |
| N3 | C13 | N4 | H18 | 0.1° | 0.0° |
| H2 | O1 | C1 | H4 | 60.2° | 60.0° |
| H2 | O1 | C1 | H3 | 60.2° | 60.0° |
| H4 | C1 | C2 | H1 | 79.6° | 55.0° |
| H3 | C1 | C2 | H1 | 40.9° | 65.1° |
| H1 | C2 | C3 | H5 | 78.9° | 55.0° |
| H1 | C2 | C3 | H6 | 40.9° | 65.0° |
| H1 | C2 | N1 | H14 | 72.6° | 145.0° |
| H9 | C6 | C7 | H10 | 0.1° | 0.0° |
| H10 | C7 | C8 | H11 | 0.1° | 0.0° |
| H11 | C8 | C9 | H12 | 0.0° | 0.1° |
| H13 | C10 | C9 | H12 | 0.1° | 0.0° |
| H16 | C15 | C16 | H17 | 0.1° | 0.0° |
| H17 | C16 | N4 | H18 | 0.1° | 0.1° |
