A1A61
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | O2 | sing | 1.43Å | 1.42Å | |
| C6 | C5 | sing | 1.53Å | 1.55Å | |
| O2 | C7 | sing | 1.43Å | 1.41Å | |
| C5 | C4 | sing | 1.52Å | 1.54Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C3 | C4 | sing | 1.54Å | 1.55Å | |
| C3 | C2 | sing | 1.55Å | 1.57Å | |
| C4 | C8 | sing | 1.52Å | 1.55Å | |
| C4 | C9 | sing | 1.54Å | 1.59Å | |
| C9 | N1 | sing | 1.48Å | 1.54Å | |
| C2 | C1 | sing | 1.53Å | 1.62Å | |
| C2 | N1 | sing | 1.48Å | 1.52Å | |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| N1 | C10 | sing | 1.38Å | 1.42Å | |
| C10 | C13 | doub | 1.40Å | 1.45Å | Aromatic |
| C10 | N2 | sing | 1.33Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.46Å | 1.47Å | Aromatic |
| C14 | C15 | doub | 1.34Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.41Å | 1.43Å | Aromatic |
| N2 | C11 | doub | 1.32Å | 1.39Å | Aromatic |
| C15 | N4 | sing | 1.37Å | 1.35Å | Aromatic |
| C12 | N4 | sing | 1.37Å | 1.35Å | Aromatic |
| C12 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C11 | N3 | sing | 1.32Å | 1.32Å | Aromatic |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å | |
| C15 | H19 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| N4 | H20 | 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) |
| O2 | C6 | C5 | 112.3° | 109.3° |
| C6 | O2 | C7 | 114.1° | 114.2° |
| O2 | C6 | H9 | 108.8° | 109.5° |
| O2 | C6 | H10 | 108.8° | 109.5° |
| C6 | C5 | C4 | 111.9° | 109.3° |
| C5 | C6 | H9 | 108.8° | 109.5° |
| C5 | C6 | H10 | 108.8° | 109.5° |
| C6 | C5 | H8 | 108.9° | 109.6° |
| C6 | C5 | H7 | 108.8° | 109.5° |
| O2 | C7 | C8 | 111.8° | 109.3° |
| O2 | C7 | H11 | 108.9° | 109.5° |
| O2 | C7 | H12 | 108.9° | 109.5° |
| C5 | C4 | C3 | 110.3° | 110.3° |
| C5 | C4 | C8 | 105.4° | 110.8° |
| C5 | C4 | C9 | 117.6° | 110.8° |
| C4 | C5 | H8 | 108.9° | 109.5° |
| C4 | C5 | H7 | 108.9° | 109.5° |
| C7 | C8 | C4 | 114.1° | 109.3° |
| C8 | C7 | H11 | 108.9° | 109.5° |
| C8 | C7 | H12 | 108.9° | 109.5° |
| C7 | C8 | H14 | 108.3° | 109.5° |
| C7 | C8 | H13 | 108.3° | 109.5° |
| C4 | C3 | C2 | 104.4° | 101.6° |
| C3 | C4 | C8 | 117.5° | 110.2° |
| C3 | C4 | C9 | 99.3° | 103.8° |
| C4 | C3 | H5 | 110.7° | 111.0° |
| C4 | C3 | H6 | 110.7° | 111.0° |
| C3 | C2 | C1 | 113.4° | 110.4° |
| C3 | C2 | N1 | 105.4° | 104.9° |
| C2 | C3 | H5 | 110.7° | 111.0° |
| C2 | C3 | H6 | 110.7° | 111.0° |
| C3 | C2 | H1 | 109.0° | 110.4° |
| C8 | C4 | C9 | 107.2° | 110.7° |
| C4 | C8 | H14 | 108.3° | 109.6° |
| C4 | C8 | H13 | 108.3° | 109.5° |
| C4 | C9 | N1 | 107.9° | 107.0° |
| C4 | C9 | H16 | 109.8° | 109.9° |
| C4 | C9 | H15 | 109.9° | 110.1° |
| C9 | N1 | C2 | 106.2° | 108.5° |
| C9 | N1 | C10 | 123.2° | 111.0° |
| N1 | C9 | H16 | 109.9° | 109.9° |
| N1 | C9 | H15 | 109.9° | 109.9° |
| C1 | C2 | N1 | 110.8° | 110.3° |
| C2 | C1 | O1 | 110.8° | 109.5° |
| C2 | C1 | H4 | 109.1° | 109.5° |
| C2 | C1 | H3 | 109.1° | 109.5° |
| C1 | C2 | H1 | 108.5° | 110.3° |
| C2 | N1 | C10 | 120.5° | 111.0° |
| N1 | C2 | H1 | 109.7° | 110.5° |
| O1 | C1 | H4 | 109.1° | 109.5° |
| O1 | C1 | H3 | 109.2° | 109.5° |
| C1 | O1 | H2 | 109.5° | 114.0° |
| N1 | C10 | C13 | 124.0° | 120.9° |
| N1 | C10 | N2 | 118.8° | 120.8° |
| C13 | C10 | N2 | 117.2° | 118.3° |
| C10 | C13 | C14 | 140.5° | 135.1° |
| C10 | C13 | C12 | 114.7° | 118.7° |
| C10 | N2 | C11 | 121.6° | 121.1° |
| C13 | C14 | C15 | 107.5° | 106.8° |
| C14 | C13 | C12 | 104.9° | 106.2° |
| C13 | C14 | H18 | 126.2° | 126.6° |
| C14 | C15 | N4 | 106.9° | 109.8° |
| C15 | C14 | H18 | 126.3° | 126.6° |
| C14 | C15 | H19 | 126.5° | 125.1° |
| C13 | C12 | N4 | 107.0° | 107.2° |
| C13 | C12 | N3 | 127.1° | 118.6° |
| N2 | C11 | N3 | 124.8° | 122.7° |
| N2 | C11 | H17 | 117.6° | 118.6° |
| C15 | N4 | C12 | 113.7° | 110.0° |
| N4 | C15 | H19 | 126.5° | 125.1° |
| C15 | N4 | H20 | 123.2° | 125.0° |
| N4 | C12 | N3 | 125.9° | 134.3° |
| C12 | N4 | H20 | 123.1° | 125.0° |
| C12 | N3 | C11 | 114.7° | 120.7° |
| N3 | C11 | H17 | 117.6° | 118.7° |
| H5 | C3 | H6 | 109.5° | 111.0° |
| H9 | C6 | H10 | 109.4° | 109.5° |
| H16 | C9 | H15 | 109.4° | 109.9° |
| H4 | C1 | H3 | 109.5° | 109.5° |
| H8 | C5 | H7 | 109.5° | 109.5° |
| H11 | C7 | H12 | 109.5° | 109.5° |
| H14 | C8 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C6 | C5 | H9 | 120.4° | 120.0° |
| O2 | C6 | C5 | H10 | 120.4° | 120.0° |
| O2 | C6 | C5 | C4 | 40.2° | 56.4° |
| C6 | O2 | C7 | C8 | 63.0° | 61.8° |
| O2 | C6 | H9 | H10 | 118.7° | 120.1° |
| O2 | C6 | C5 | H8 | 160.6° | 176.3° |
| O2 | C6 | C5 | H7 | 80.2° | 63.6° |
| C6 | O2 | C7 | H11 | 57.3° | 58.2° |
| C6 | O2 | C7 | H12 | 176.6° | 178.3° |
| C5 | C6 | O2 | C7 | 23.4° | 61.8° |
| C6 | C5 | C4 | H8 | 120.4° | 120.0° |
| C6 | C5 | C4 | H7 | 120.3° | 119.9° |
| C6 | C5 | C4 | C3 | 66.7° | 67.2° |
| C6 | C5 | C4 | C8 | 61.1° | 55.1° |
| C6 | C5 | C4 | C9 | 179.6° | 178.4° |
| C5 | C6 | H9 | H10 | 118.7° | 120.1° |
| C6 | C5 | H8 | H7 | 118.9° | 120.1° |
| O2 | C7 | C8 | H11 | 120.4° | 119.9° |
| O2 | C7 | C8 | H12 | 120.3° | 119.9° |
| O2 | C7 | C8 | C4 | 36.4° | 56.4° |
| C7 | O2 | C6 | H9 | 143.9° | 178.2° |
| C7 | O2 | C6 | H10 | 97.0° | 58.2° |
| O2 | C7 | H11 | H12 | 118.9° | 120.1° |
| O2 | C7 | C8 | H14 | 157.0° | 176.3° |
| O2 | C7 | C8 | H13 | 84.3° | 63.6° |
| C5 | C4 | C8 | C7 | 22.9° | 55.1° |
| C5 | C4 | C3 | C8 | 120.8° | 122.7° |
| C5 | C4 | C3 | C9 | 124.2° | 118.7° |
| C5 | C4 | C3 | C2 | 164.4° | 153.6° |
| C5 | C4 | C8 | C9 | 126.0° | 123.4° |
| C5 | C4 | C9 | N1 | 151.1° | 139.9° |
| C5 | C4 | C3 | H5 | 76.4° | 35.5° |
| C5 | C4 | C3 | H6 | 45.2° | 88.3° |
| C4 | C5 | C6 | H9 | 80.3° | 176.3° |
| C4 | C5 | C6 | H10 | 160.6° | 63.6° |
| C5 | C4 | C9 | H16 | 31.3° | 20.5° |
| C5 | C4 | C9 | H15 | 89.1° | 100.7° |
| C4 | C5 | H8 | H7 | 118.9° | 120.1° |
| C5 | C4 | C8 | H14 | 97.8° | 175.0° |
| C5 | C4 | C8 | H13 | 143.5° | 64.8° |
| C7 | C8 | C4 | C3 | 100.5° | 67.3° |
| C7 | C8 | C4 | H14 | 120.7° | 119.9° |
| C7 | C8 | C4 | H13 | 120.7° | 119.9° |
| C7 | C8 | C4 | C9 | 148.9° | 178.5° |
| C8 | C7 | H11 | H12 | 118.9° | 120.1° |
| C7 | C8 | H14 | H13 | 117.9° | 120.1° |
| C4 | C3 | C2 | H5 | 119.2° | 118.0° |
| C4 | C3 | C2 | H6 | 119.2° | 118.1° |
| C3 | C4 | C8 | C9 | 110.7° | 114.3° |
| C3 | C4 | C9 | N1 | 32.2° | 21.5° |
| C4 | C3 | C2 | C1 | 156.9° | 155.2° |
| C4 | C3 | C2 | N1 | 35.5° | 36.4° |
| C4 | C3 | H5 | H6 | 122.3° | 123.9° |
| C3 | C4 | C9 | H16 | 87.6° | 97.8° |
| C3 | C4 | C9 | H15 | 152.0° | 141.0° |
| C4 | C3 | C2 | H1 | 82.1° | 82.6° |
| C3 | C4 | C5 | H8 | 53.6° | 52.8° |
| C3 | C4 | C5 | H7 | 172.9° | 172.8° |
| C3 | C4 | C8 | H14 | 138.9° | 52.7° |
| C3 | C4 | C8 | H13 | 20.2° | 172.8° |
| C2 | C3 | C4 | C8 | 74.8° | 83.7° |
| C2 | C3 | C4 | C9 | 40.3° | 34.9° |
| C3 | C2 | N1 | C9 | 14.3° | 24.0° |
| C3 | C2 | C1 | N1 | 118.3° | 115.4° |
| C3 | C2 | C1 | H1 | 121.3° | 122.3° |
| C3 | C2 | N1 | H1 | 117.2° | 119.0° |
| C3 | C2 | C1 | O1 | 147.0° | 175.0° |
| C3 | C2 | N1 | C10 | 160.7° | 146.2° |
| C2 | C3 | H5 | H6 | 122.4° | 123.9° |
| C3 | C2 | C1 | H4 | 26.8° | 55.0° |
| C3 | C2 | C1 | H3 | 92.8° | 65.0° |
| C8 | C4 | C9 | N1 | 90.6° | 96.7° |
| C8 | C4 | C3 | H5 | 44.4° | 158.2° |
| C8 | C4 | C3 | H6 | 166.0° | 34.3° |
| C8 | C4 | C9 | H16 | 149.6° | 143.9° |
| C8 | C4 | C9 | H15 | 29.2° | 22.7° |
| C8 | C4 | C5 | H8 | 178.6° | 175.1° |
| C8 | C4 | C5 | H7 | 59.3° | 64.8° |
| C4 | C8 | C7 | H11 | 84.0° | 63.6° |
| C4 | C8 | C7 | H12 | 156.7° | 176.3° |
| C4 | C8 | H14 | H13 | 117.9° | 120.1° |
| C4 | C9 | N1 | H16 | 119.7° | 119.3° |
| C4 | C9 | N1 | H15 | 119.8° | 119.5° |
| C4 | C9 | N1 | C2 | 11.4° | 1.5° |
| C4 | C9 | N1 | C10 | 134.0° | 123.8° |
| C9 | C4 | C3 | H5 | 159.5° | 83.2° |
| C9 | C4 | C3 | H6 | 79.0° | 153.0° |
| C4 | C9 | H16 | H15 | 120.7° | 121.3° |
| C9 | C4 | C5 | H8 | 59.2° | 61.6° |
| C9 | C4 | C5 | H7 | 60.0° | 58.5° |
| C9 | C4 | C8 | H14 | 28.2° | 61.6° |
| C9 | C4 | C8 | H13 | 90.4° | 58.5° |
| C9 | N1 | C2 | C1 | 137.4° | 142.8° |
| C9 | N1 | C2 | C10 | 146.4° | 122.2° |
| C9 | N1 | C10 | C13 | 23.4° | 59.9° |
| C9 | N1 | C10 | N2 | 155.8° | 120.2° |
| N1 | C9 | H16 | H15 | 120.8° | 121.1° |
| C9 | N1 | C2 | H1 | 102.9° | 95.0° |
| C1 | C2 | N1 | H1 | 119.7° | 122.2° |
| C2 | C1 | O1 | H4 | 120.2° | 120.0° |
| C2 | C1 | O1 | H3 | 120.2° | 120.0° |
| C1 | C2 | N1 | C10 | 76.2° | 94.9° |
| C1 | C2 | C3 | H5 | 83.9° | 37.2° |
| C1 | C2 | C3 | H6 | 37.7° | 86.7° |
| C2 | C1 | H4 | H3 | 119.4° | 120.0° |
| C2 | C1 | O1 | H2 | 180.0° | 180.0° |
| N1 | C2 | C1 | O1 | 94.8° | 69.6° |
| C2 | N1 | C10 | C13 | 164.0° | 179.3° |
| C2 | N1 | C10 | N2 | 15.2° | 0.6° |
| N1 | C2 | C3 | H5 | 154.7° | 81.6° |
| N1 | C2 | C3 | H6 | 83.7° | 154.5° |
| C2 | N1 | C9 | H16 | 108.4° | 120.8° |
| C2 | N1 | C9 | H15 | 131.1° | 118.0° |
| N1 | C2 | C1 | H4 | 145.0° | 170.5° |
| N1 | C2 | C1 | H3 | 25.4° | 50.5° |
| O1 | C1 | H4 | H3 | 119.4° | 120.0° |
| O1 | C1 | C2 | H1 | 25.7° | 52.7° |
| N1 | C10 | C13 | N2 | 179.2° | 180.0° |
| N1 | C10 | C13 | C14 | 1.5° | 0.1° |
| N1 | C10 | C13 | C12 | 179.7° | 180.0° |
| N1 | C10 | N2 | C11 | 179.7° | 179.9° |
| C10 | N1 | C9 | H16 | 106.3° | 116.9° |
| C10 | N1 | C9 | H15 | 14.2° | 4.2° |
| C10 | N1 | C2 | H1 | 43.5° | 27.3° |
| C10 | C13 | C14 | C12 | 178.9° | 179.9° |
| C10 | C13 | C14 | C15 | 179.4° | 180.0° |
| C13 | C10 | N2 | C11 | 0.4° | 0.0° |
| C10 | C13 | C12 | N4 | 179.6° | 180.0° |
| C10 | C13 | C12 | N3 | 0.6° | 0.0° |
| C10 | C13 | C14 | H18 | 0.6° | 0.1° |
| N2 | C10 | C13 | C14 | 179.3° | 179.9° |
| N2 | C10 | C13 | C12 | 0.4° | 0.0° |
| C10 | N2 | C11 | N3 | 0.4° | 0.1° |
| C10 | N2 | C11 | H17 | 179.6° | 180.0° |
| C13 | C14 | C15 | H18 | 180.0° | 180.0° |
| C13 | C14 | C15 | N4 | 0.4° | 0.0° |
| C14 | C13 | C12 | N4 | 0.3° | 0.1° |
| C14 | C13 | C12 | N3 | 179.8° | 179.9° |
| C13 | C14 | C15 | H19 | 179.6° | 180.0° |
| C15 | C14 | C13 | C12 | 0.5° | 0.0° |
| C14 | C15 | N4 | H19 | 180.0° | 180.0° |
| C14 | C15 | N4 | C12 | 0.2° | 0.1° |
| C14 | C15 | N4 | H20 | 179.8° | 180.0° |
| C13 | C12 | N4 | C15 | 0.1° | 0.1° |
| C13 | C12 | N4 | N3 | 179.9° | 180.0° |
| C13 | C12 | N3 | C11 | 0.5° | 0.1° |
| C12 | C13 | C14 | H18 | 179.5° | 180.0° |
| C13 | C12 | N4 | H20 | 179.9° | 180.0° |
| N2 | C11 | N3 | C12 | 0.5° | 0.1° |
| N2 | C11 | N3 | H17 | 180.0° | 179.9° |
| C15 | N4 | C12 | H20 | 180.0° | 179.9° |
| C15 | N4 | C12 | N3 | 179.9° | 179.9° |
| N4 | C15 | C14 | H18 | 179.5° | 180.0° |
| N4 | C12 | N3 | C11 | 179.6° | 179.9° |
| C12 | N4 | C15 | H19 | 179.8° | 179.9° |
| C12 | N3 | C11 | H17 | 179.6° | 180.0° |
| N3 | C12 | N4 | H20 | 0.1° | 0.0° |
| H5 | C3 | C2 | H1 | 37.0° | 159.3° |
| H6 | C3 | C2 | H1 | 158.7° | 35.5° |
| H9 | C6 | C5 | H8 | 40.1° | 63.7° |
| H9 | C6 | C5 | H7 | 159.3° | 56.4° |
| H10 | C6 | C5 | H8 | 79.0° | 56.4° |
| H10 | C6 | C5 | H7 | 40.2° | 176.5° |
| H18 | C14 | C15 | H19 | 0.4° | 0.0° |
| H4 | C1 | C2 | H1 | 94.5° | 67.2° |
| H4 | C1 | O1 | H2 | 59.8° | 60.0° |
| H3 | C1 | C2 | H1 | 145.9° | 172.8° |
| H3 | C1 | O1 | H2 | 59.8° | 60.0° |
| H19 | C15 | N4 | H20 | 0.2° | 0.0° |
| H11 | C7 | C8 | H14 | 36.7° | 56.4° |
| H11 | C7 | C8 | H13 | 155.3° | 176.5° |
| H12 | C7 | C8 | H14 | 82.6° | 63.7° |
| H12 | C7 | C8 | H13 | 36.0° | 56.4° |
