A1A62
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | sing | 1.54Å | 1.56Å | |
| C6 | C7 | sing | 1.54Å | 1.55Å | |
| C5 | C4 | sing | 1.53Å | 1.57Å | |
| C7 | C8 | sing | 1.55Å | 1.55Å | |
| C4 | C3 | sing | 1.53Å | 1.57Å | |
| C4 | C8 | sing | 1.54Å | 1.56Å | |
| C4 | C9 | sing | 1.54Å | 1.57Å | |
| C3 | C2 | sing | 1.54Å | 1.57Å | |
| C9 | N1 | sing | 1.49Å | 1.49Å | |
| C2 | C1 | sing | 1.53Å | 1.67Å | |
| C2 | N1 | sing | 1.48Å | 1.54Å | |
| C1 | O1 | sing | 1.43Å | 1.46Å | |
| N1 | C10 | sing | 1.38Å | 1.37Å | |
| C10 | C13 | doub | 1.40Å | 1.43Å | 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 | 1.42Å | Aromatic |
| N2 | C11 | doub | 1.32Å | 1.37Å | Aromatic |
| C15 | N4 | sing | 1.37Å | 1.36Å | Aromatic |
| C12 | N4 | sing | 1.37Å | 1.35Å | Aromatic |
| C12 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| C11 | N3 | sing | 1.32Å | 1.32Å | Aromatic |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | 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 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | 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) |
| C5 | C6 | C7 | 106.1° | 106.5° |
| C6 | C5 | C4 | 108.1° | 106.2° |
| C5 | C6 | H10 | 110.3° | 110.0° |
| C5 | C6 | H9 | 110.3° | 110.0° |
| C6 | C5 | H7 | 109.8° | 110.1° |
| C6 | C5 | H8 | 109.8° | 110.1° |
| C6 | C7 | C8 | 104.2° | 104.4° |
| C7 | C6 | H10 | 110.3° | 110.0° |
| C7 | C6 | H9 | 110.3° | 110.1° |
| C6 | C7 | H11 | 110.8° | 110.5° |
| C6 | C7 | H12 | 110.8° | 110.5° |
| C5 | C4 | C3 | 111.2° | 112.0° |
| C5 | C4 | C8 | 98.2° | 105.8° |
| C5 | C4 | C9 | 118.4° | 111.7° |
| C4 | C5 | H7 | 109.8° | 110.1° |
| C4 | C5 | H8 | 109.8° | 110.1° |
| C7 | C8 | C4 | 108.0° | 102.6° |
| C8 | C7 | H11 | 110.8° | 110.4° |
| C8 | C7 | H12 | 110.8° | 110.4° |
| C7 | C8 | H14 | 109.9° | 110.8° |
| C7 | C8 | H13 | 109.8° | 110.8° |
| C3 | C4 | C8 | 115.4° | 111.6° |
| C3 | C4 | C9 | 100.9° | 104.5° |
| C4 | C3 | C2 | 107.6° | 104.8° |
| C4 | C3 | H5 | 110.0° | 110.4° |
| C4 | C3 | H6 | 110.0° | 110.4° |
| C8 | C4 | C9 | 113.5° | 111.4° |
| C4 | C8 | H14 | 109.8° | 110.8° |
| C4 | C8 | H13 | 109.8° | 110.8° |
| C4 | C9 | N1 | 108.7° | 103.1° |
| C4 | C9 | H16 | 109.6° | 110.7° |
| C4 | C9 | H15 | 109.7° | 110.8° |
| C3 | C2 | C1 | 114.9° | 109.9° |
| C3 | C2 | N1 | 104.0° | 107.0° |
| C2 | C3 | H5 | 109.9° | 110.4° |
| C2 | C3 | H6 | 109.9° | 110.4° |
| C3 | C2 | H1 | 108.6° | 109.9° |
| C9 | N1 | C2 | 109.5° | 106.0° |
| C9 | N1 | C10 | 127.1° | 111.0° |
| N1 | C9 | H16 | 109.7° | 110.7° |
| N1 | C9 | H15 | 109.7° | 110.7° |
| C1 | C2 | N1 | 112.6° | 109.9° |
| C2 | C1 | O1 | 112.9° | 109.4° |
| C2 | C1 | H4 | 108.6° | 109.5° |
| C2 | C1 | H3 | 108.6° | 109.5° |
| C1 | C2 | H1 | 107.5° | 109.9° |
| C2 | N1 | C10 | 119.2° | 111.0° |
| N1 | C2 | H1 | 109.1° | 110.1° |
| O1 | C1 | H4 | 108.6° | 109.4° |
| O1 | C1 | H3 | 108.6° | 109.5° |
| C1 | O1 | H2 | 109.5° | 114.0° |
| N1 | C10 | C13 | 124.4° | 120.9° |
| N1 | C10 | N2 | 116.8° | 120.8° |
| C13 | C10 | N2 | 118.7° | 118.3° |
| C10 | C13 | C14 | 140.6° | 135.1° |
| C10 | C13 | C12 | 114.0° | 118.7° |
| C10 | N2 | C11 | 121.1° | 121.1° |
| C13 | C14 | C15 | 106.9° | 106.8° |
| C14 | C13 | C12 | 105.4° | 106.2° |
| C13 | C14 | H18 | 126.5° | 126.6° |
| C14 | C15 | N4 | 107.8° | 109.8° |
| C15 | C14 | H18 | 126.6° | 126.6° |
| C14 | C15 | H19 | 126.1° | 125.1° |
| C13 | C12 | N4 | 107.8° | 107.2° |
| C13 | C12 | N3 | 126.1° | 118.5° |
| N2 | C11 | N3 | 123.4° | 122.7° |
| N2 | C11 | H17 | 118.3° | 118.7° |
| C15 | N4 | C12 | 112.2° | 110.0° |
| N4 | C15 | H19 | 126.1° | 125.1° |
| C15 | N4 | H20 | 123.9° | 125.0° |
| N4 | C12 | N3 | 126.1° | 134.3° |
| C12 | N4 | H20 | 123.9° | 125.0° |
| C12 | N3 | C11 | 116.5° | 120.7° |
| N3 | C11 | H17 | 118.3° | 118.6° |
| H5 | C3 | H6 | 109.5° | 110.3° |
| H10 | C6 | H9 | 109.5° | 110.1° |
| H16 | C9 | H15 | 109.5° | 110.6° |
| H4 | C1 | H3 | 109.5° | 109.5° |
| H7 | C5 | H8 | 109.5° | 110.1° |
| H11 | C7 | H12 | 109.4° | 110.5° |
| H14 | C8 | H13 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C7 | H10 | 119.5° | 119.2° |
| C5 | C6 | C7 | H9 | 119.5° | 119.2° |
| C6 | C5 | C4 | H7 | 119.8° | 119.2° |
| C6 | C5 | C4 | H8 | 119.8° | 119.2° |
| C5 | C6 | C7 | C8 | 8.0° | 23.4° |
| C6 | C5 | C4 | C3 | 87.9° | 144.0° |
| C6 | C5 | C4 | C8 | 33.5° | 22.2° |
| C6 | C5 | C4 | C9 | 155.9° | 99.2° |
| C5 | C6 | H10 | H9 | 121.5° | 121.4° |
| C6 | C5 | H7 | H8 | 120.6° | 121.6° |
| C5 | C6 | C7 | H11 | 127.2° | 95.4° |
| C5 | C6 | C7 | H12 | 111.1° | 142.1° |
| C7 | C6 | C5 | C4 | 16.8° | 1.0° |
| C6 | C7 | C8 | H11 | 119.2° | 118.8° |
| C6 | C7 | C8 | H12 | 119.2° | 118.7° |
| C6 | C7 | C8 | C4 | 30.6° | 36.5° |
| C7 | C6 | H10 | H9 | 121.6° | 121.5° |
| C7 | C6 | C5 | H7 | 136.6° | 120.2° |
| C7 | C6 | C5 | H8 | 103.0° | 118.2° |
| C6 | C7 | H11 | H12 | 122.4° | 122.6° |
| C6 | C7 | C8 | H14 | 89.2° | 81.8° |
| C6 | C7 | C8 | H13 | 150.4° | 154.7° |
| C5 | C4 | C8 | C7 | 39.2° | 36.4° |
| C5 | C4 | C3 | C8 | 110.7° | 118.4° |
| C5 | C4 | C3 | C9 | 126.5° | 121.1° |
| C5 | C4 | C8 | C9 | 126.0° | 121.6° |
| C5 | C4 | C3 | C2 | 156.7° | 100.5° |
| C5 | C4 | C9 | N1 | 149.4° | 85.4° |
| C5 | C4 | C3 | H5 | 83.6° | 18.4° |
| C5 | C4 | C3 | H6 | 37.0° | 140.7° |
| C4 | C5 | C6 | H10 | 136.3° | 120.2° |
| C4 | C5 | C6 | H9 | 102.7° | 118.3° |
| C5 | C4 | C9 | H16 | 29.5° | 33.0° |
| C5 | C4 | C9 | H15 | 90.8° | 156.1° |
| C4 | C5 | H7 | H8 | 120.6° | 121.6° |
| C5 | C4 | C8 | H14 | 80.6° | 81.9° |
| C5 | C4 | C8 | H13 | 159.0° | 154.6° |
| C7 | C8 | C4 | C3 | 79.0° | 158.4° |
| C7 | C8 | C4 | H14 | 119.8° | 118.3° |
| C7 | C8 | C4 | H13 | 119.8° | 118.3° |
| C7 | C8 | C4 | C9 | 165.2° | 85.3° |
| C8 | C7 | C6 | H10 | 111.4° | 142.6° |
| C8 | C7 | C6 | H9 | 127.5° | 95.9° |
| C8 | C7 | H11 | H12 | 122.4° | 122.4° |
| C7 | C8 | H14 | H13 | 120.7° | 123.4° |
| C3 | C4 | C8 | C9 | 115.8° | 116.4° |
| C4 | C3 | C2 | H5 | 119.7° | 118.9° |
| C4 | C3 | C2 | H6 | 119.7° | 118.9° |
| C3 | C4 | C9 | N1 | 27.8° | 35.8° |
| C4 | C3 | C2 | C1 | 145.6° | 121.4° |
| C4 | C3 | C2 | N1 | 22.0° | 2.1° |
| C4 | C3 | H5 | H6 | 120.9° | 122.3° |
| C3 | C4 | C9 | H16 | 92.1° | 154.2° |
| C3 | C4 | C9 | H15 | 147.7° | 82.6° |
| C4 | C3 | C2 | H1 | 94.0° | 117.5° |
| C3 | C4 | C5 | H7 | 31.9° | 24.8° |
| C3 | C4 | C5 | H8 | 152.3° | 96.8° |
| C3 | C4 | C8 | H14 | 161.2° | 40.1° |
| C3 | C4 | C8 | H13 | 40.7° | 83.4° |
| C8 | C4 | C3 | C2 | 92.6° | 141.1° |
| C8 | C4 | C9 | N1 | 96.3° | 156.4° |
| C8 | C4 | C3 | H5 | 27.1° | 100.0° |
| C8 | C4 | C3 | H6 | 147.7° | 22.2° |
| C8 | C4 | C9 | H16 | 143.9° | 85.2° |
| C8 | C4 | C9 | H15 | 23.6° | 38.0° |
| C8 | C4 | C5 | H7 | 153.3° | 97.0° |
| C8 | C4 | C5 | H8 | 86.3° | 141.4° |
| C4 | C8 | C7 | H11 | 149.8° | 82.3° |
| C4 | C8 | C7 | H12 | 88.6° | 155.2° |
| C4 | C8 | H14 | H13 | 120.7° | 123.4° |
| C9 | C4 | C3 | C2 | 30.1° | 20.6° |
| C4 | C9 | N1 | H16 | 119.9° | 118.4° |
| C4 | C9 | N1 | H15 | 119.9° | 118.6° |
| C4 | C9 | N1 | C2 | 15.3° | 37.7° |
| C4 | C9 | N1 | C10 | 141.0° | 158.3° |
| C9 | C4 | C3 | H5 | 149.9° | 139.5° |
| C9 | C4 | C3 | H6 | 89.5° | 98.3° |
| C4 | C9 | H16 | H15 | 120.3° | 123.3° |
| C9 | C4 | C5 | H7 | 84.3° | 141.6° |
| C9 | C4 | C5 | H8 | 36.1° | 20.0° |
| C9 | C4 | C8 | H14 | 45.4° | 156.5° |
| C9 | C4 | C8 | H13 | 75.1° | 33.0° |
| C3 | C2 | N1 | C9 | 4.1° | 24.9° |
| C3 | C2 | C1 | N1 | 118.8° | 117.5° |
| C3 | C2 | C1 | H1 | 121.0° | 121.1° |
| C3 | C2 | N1 | H1 | 115.7° | 119.5° |
| C3 | C2 | C1 | O1 | 142.7° | 175.0° |
| C3 | C2 | N1 | C10 | 162.6° | 145.6° |
| C2 | C3 | H5 | H6 | 120.8° | 122.2° |
| C3 | C2 | C1 | H4 | 22.3° | 55.1° |
| C3 | C2 | C1 | H3 | 96.8° | 65.0° |
| C9 | N1 | C2 | C1 | 129.1° | 144.2° |
| C9 | N1 | C2 | C10 | 158.4° | 120.6° |
| C9 | N1 | C10 | C13 | 15.5° | 59.9° |
| C9 | N1 | C10 | N2 | 166.6° | 120.2° |
| N1 | C9 | H16 | H15 | 120.4° | 123.0° |
| C9 | N1 | C2 | H1 | 111.6° | 94.5° |
| C1 | C2 | N1 | H1 | 119.3° | 121.3° |
| C2 | C1 | O1 | H4 | 120.5° | 119.9° |
| C2 | C1 | O1 | H3 | 120.5° | 120.0° |
| C1 | C2 | N1 | C10 | 72.5° | 95.2° |
| C1 | C2 | C3 | H5 | 94.7° | 2.5° |
| C1 | C2 | C3 | H6 | 25.9° | 119.7° |
| C2 | C1 | H4 | H3 | 118.5° | 120.1° |
| C2 | C1 | O1 | H2 | 180.0° | 180.0° |
| N1 | C2 | C1 | O1 | 98.4° | 67.5° |
| C2 | N1 | C10 | C13 | 169.7° | 177.5° |
| C2 | N1 | C10 | N2 | 12.3° | 2.6° |
| N1 | C2 | C3 | H5 | 141.8° | 116.8° |
| N1 | C2 | C3 | H6 | 97.7° | 121.0° |
| C2 | N1 | C9 | H16 | 104.5° | 156.1° |
| C2 | N1 | C9 | H15 | 135.2° | 80.9° |
| N1 | C2 | C1 | H4 | 141.1° | 172.6° |
| N1 | C2 | C1 | H3 | 22.1° | 52.5° |
| O1 | C1 | H4 | H3 | 118.4° | 120.0° |
| O1 | C1 | C2 | H1 | 21.7° | 53.9° |
| N1 | C10 | C13 | N2 | 177.9° | 179.9° |
| N1 | C10 | C13 | C14 | 0.1° | 0.1° |
| N1 | C10 | C13 | C12 | 179.6° | 179.9° |
| N1 | C10 | N2 | C11 | 179.7° | 180.0° |
| C10 | N1 | C9 | H16 | 99.1° | 83.3° |
| C10 | N1 | C9 | H15 | 21.1° | 39.7° |
| C10 | N1 | C2 | H1 | 46.8° | 26.1° |
| C10 | C13 | C14 | C12 | 179.7° | 180.0° |
| C10 | C13 | C14 | C15 | 179.4° | 180.0° |
| C13 | C10 | N2 | C11 | 2.2° | 0.1° |
| C10 | C13 | C12 | N4 | 179.6° | 180.0° |
| C10 | C13 | C12 | N3 | 0.9° | 0.0° |
| C10 | C13 | C14 | H18 | 0.5° | 0.0° |
| N2 | C10 | C13 | C14 | 178.0° | 180.0° |
| N2 | C10 | C13 | C12 | 1.7° | 0.0° |
| C10 | N2 | C11 | N3 | 2.0° | 0.1° |
| C10 | N2 | C11 | H17 | 178.0° | 179.9° |
| C13 | C14 | C15 | H18 | 180.0° | 180.0° |
| C13 | C14 | C15 | N4 | 0.8° | 0.1° |
| C14 | C13 | C12 | N4 | 0.6° | 0.0° |
| C14 | C13 | C12 | N3 | 178.9° | 180.0° |
| C13 | C14 | C15 | H19 | 179.2° | 180.0° |
| C15 | C14 | C13 | C12 | 0.9° | 0.1° |
| C14 | C15 | N4 | H19 | 180.0° | 179.9° |
| C14 | C15 | N4 | C12 | 0.5° | 0.1° |
| C14 | C15 | N4 | H20 | 179.5° | 180.0° |
| C13 | C12 | N4 | C15 | 0.1° | 0.1° |
| C13 | C12 | N4 | N3 | 179.5° | 180.0° |
| C13 | C12 | N3 | C11 | 0.6° | 0.0° |
| C12 | C13 | C14 | H18 | 179.2° | 180.0° |
| C13 | C12 | N4 | H20 | 179.9° | 180.0° |
| N2 | C11 | N3 | C12 | 1.1° | 0.0° |
| N2 | C11 | N3 | H17 | 180.0° | 180.0° |
| C15 | N4 | C12 | H20 | 180.0° | 179.9° |
| C15 | N4 | C12 | N3 | 179.4° | 179.9° |
| N4 | C15 | C14 | H18 | 179.2° | 180.0° |
| N4 | C12 | N3 | C11 | 180.0° | 180.0° |
| C12 | N4 | C15 | H19 | 179.5° | 180.0° |
| C12 | N3 | C11 | H17 | 178.9° | 180.0° |
| N3 | C12 | N4 | H20 | 0.6° | 0.0° |
| H5 | C3 | C2 | H1 | 25.7° | 123.6° |
| H6 | C3 | C2 | H1 | 146.3° | 1.4° |
| H10 | C6 | C5 | H7 | 104.0° | 120.6° |
| H10 | C6 | C5 | H8 | 16.5° | 1.1° |
| H10 | C6 | C7 | H11 | 7.8° | 23.8° |
| H10 | C6 | C7 | H12 | 129.4° | 98.7° |
| H9 | C6 | C5 | H7 | 17.1° | 0.9° |
| H9 | C6 | C5 | H8 | 137.5° | 122.5° |
| H9 | C6 | C7 | H11 | 113.3° | 145.4° |
| H9 | C6 | C7 | H12 | 8.3° | 22.8° |
| H18 | C14 | C15 | H19 | 0.8° | 0.1° |
| H4 | C1 | C2 | H1 | 98.7° | 66.0° |
| H4 | C1 | O1 | H2 | 59.5° | 60.0° |
| H3 | C1 | C2 | H1 | 142.2° | 173.9° |
| H3 | C1 | O1 | H2 | 59.4° | 60.0° |
| H19 | C15 | N4 | H20 | 0.5° | 0.1° |
| H11 | C7 | C8 | H14 | 30.0° | 159.4° |
| H11 | C7 | C8 | H13 | 90.5° | 36.0° |
| H12 | C7 | C8 | H14 | 151.7° | 36.9° |
| H12 | C7 | C8 | H13 | 31.2° | 86.5° |
