A1A77
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N5 | sing | 1.47Å | 1.48Å | |
| C2 | N5 | sing | 1.47Å | 1.49Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| N5 | C12 | sing | 1.47Å | 1.49Å | |
| C12 | C10 | sing | 1.53Å | 1.55Å | |
| C3 | N1 | sing | 1.47Å | 1.45Å | |
| C11 | C10 | sing | 1.53Å | 1.54Å | |
| C11 | O1 | sing | 1.43Å | 1.41Å | |
| C10 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C4 | sing | 1.38Å | 1.41Å | |
| C8 | C7 | sing | 1.46Å | 1.44Å | Aromatic |
| C8 | C9 | doub | 1.34Å | 1.37Å | Aromatic |
| C4 | C7 | doub | 1.40Å | 1.42Å | Aromatic |
| C4 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| C7 | C6 | sing | 1.41Å | 1.42Å | Aromatic |
| C9 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| N2 | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| C6 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C6 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C5 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| O1 | H15 | sing | 0.97Å | 0.95Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N5 | C2 | 111.4° | 111.0° |
| C1 | N5 | C12 | 111.6° | 111.0° |
| N5 | C1 | H2 | 109.5° | 109.5° |
| N5 | C1 | H3 | 109.5° | 109.5° |
| N5 | C1 | H4 | 109.5° | 109.5° |
| N5 | C2 | C3 | 115.0° | 109.4° |
| C2 | N5 | C12 | 117.4° | 110.9° |
| N5 | C2 | H5 | 108.1° | 109.5° |
| N5 | C2 | H6 | 108.1° | 109.5° |
| C2 | C3 | N1 | 112.6° | 109.4° |
| C3 | C2 | H5 | 108.1° | 109.4° |
| C3 | C2 | H6 | 108.1° | 109.5° |
| C2 | C3 | H7 | 108.7° | 109.6° |
| C2 | C3 | H8 | 108.7° | 109.5° |
| N5 | C12 | C10 | 116.0° | 109.4° |
| N5 | C12 | H17 | 107.8° | 109.5° |
| N5 | C12 | H16 | 107.8° | 109.5° |
| C12 | C10 | C11 | 112.7° | 109.5° |
| C12 | C10 | N1 | 110.5° | 109.4° |
| C12 | C10 | H1 | 106.9° | 109.5° |
| C10 | C12 | H17 | 107.8° | 109.4° |
| C10 | C12 | H16 | 107.8° | 109.5° |
| C3 | N1 | C10 | 119.1° | 110.9° |
| C3 | N1 | C4 | 121.2° | 111.0° |
| N1 | C3 | H7 | 108.7° | 109.5° |
| N1 | C3 | H8 | 108.7° | 109.5° |
| C10 | C11 | O1 | 109.4° | 109.5° |
| C11 | C10 | N1 | 111.5° | 109.5° |
| C11 | C10 | H1 | 107.0° | 109.5° |
| C10 | C11 | H14 | 109.5° | 109.5° |
| C10 | C11 | H13 | 109.5° | 109.5° |
| C11 | O1 | H15 | 109.5° | 114.0° |
| O1 | C11 | H14 | 109.5° | 109.5° |
| O1 | C11 | H13 | 109.5° | 109.5° |
| C10 | N1 | C4 | 119.0° | 111.0° |
| N1 | C10 | H1 | 107.9° | 109.5° |
| N1 | C4 | C7 | 122.8° | 120.8° |
| N1 | C4 | N2 | 118.4° | 120.8° |
| C7 | C8 | C9 | 107.0° | 106.8° |
| C8 | C7 | C4 | 137.5° | 135.1° |
| C8 | C7 | C6 | 107.4° | 106.2° |
| C7 | C8 | H10 | 126.5° | 126.6° |
| C8 | C9 | N4 | 108.8° | 109.9° |
| C9 | C8 | H10 | 126.5° | 126.6° |
| C8 | C9 | H11 | 125.6° | 125.1° |
| C7 | C4 | N2 | 118.8° | 118.4° |
| C4 | C7 | C6 | 115.1° | 118.7° |
| C4 | N2 | C5 | 119.4° | 121.0° |
| C7 | C6 | N4 | 106.3° | 107.2° |
| C7 | C6 | N3 | 126.4° | 118.6° |
| C9 | N4 | C6 | 110.4° | 110.0° |
| N4 | C9 | H11 | 125.6° | 125.0° |
| C9 | N4 | H12 | 124.8° | 125.1° |
| N2 | C5 | N3 | 128.8° | 122.7° |
| N2 | C5 | H9 | 115.6° | 118.7° |
| N4 | C6 | N3 | 127.3° | 134.3° |
| C6 | N4 | H12 | 124.8° | 124.9° |
| C6 | N3 | C5 | 111.5° | 120.7° |
| N3 | C5 | H9 | 115.6° | 118.6° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H4 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.4° |
| H5 | C2 | H6 | 109.5° | 109.5° |
| H7 | C3 | H8 | 109.5° | 109.5° |
| H14 | C11 | H13 | 109.5° | 109.4° |
| H17 | C12 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N5 | C2 | C12 | 130.4° | 123.9° |
| C1 | N5 | C2 | C3 | 168.6° | 64.6° |
| C1 | N5 | C12 | C10 | 163.3° | 64.5° |
| N5 | C1 | H2 | H3 | 120.0° | 120.0° |
| N5 | C1 | H2 | H4 | 120.0° | 120.0° |
| N5 | C1 | H3 | H4 | 120.0° | 119.9° |
| C1 | N5 | C2 | H5 | 70.6° | 55.4° |
| C1 | N5 | C2 | H6 | 47.8° | 175.5° |
| C1 | N5 | C12 | H17 | 42.4° | 175.5° |
| C1 | N5 | C12 | H16 | 75.7° | 55.5° |
| N5 | C2 | C3 | H5 | 120.8° | 120.0° |
| N5 | C2 | C3 | H6 | 120.8° | 120.0° |
| C2 | N5 | C12 | C10 | 33.0° | 59.3° |
| N5 | C2 | C3 | N1 | 0.2° | 58.4° |
| C2 | N5 | C1 | H2 | 180.0° | 97.4° |
| C2 | N5 | C1 | H3 | 60.0° | 142.6° |
| C2 | N5 | C1 | H4 | 60.0° | 22.6° |
| N5 | C2 | H5 | H6 | 117.5° | 120.1° |
| N5 | C2 | C3 | H7 | 120.7° | 178.3° |
| N5 | C2 | C3 | H8 | 120.2° | 61.6° |
| C2 | N5 | C12 | H17 | 87.9° | 60.7° |
| C2 | N5 | C12 | H16 | 154.0° | 179.3° |
| C3 | C2 | N5 | C12 | 38.2° | 59.3° |
| C2 | C3 | N1 | H7 | 120.5° | 120.0° |
| C2 | C3 | N1 | H8 | 120.4° | 120.0° |
| C2 | C3 | N1 | C10 | 47.3° | 59.3° |
| C2 | C3 | N1 | C4 | 142.5° | 176.8° |
| C3 | C2 | H5 | H6 | 117.5° | 120.0° |
| C2 | C3 | H7 | H8 | 118.6° | 120.1° |
| N5 | C12 | C10 | H17 | 120.9° | 120.0° |
| N5 | C12 | C10 | H16 | 121.0° | 120.0° |
| N5 | C12 | C10 | C11 | 115.5° | 61.6° |
| N5 | C12 | C10 | N1 | 10.0° | 58.4° |
| C12 | N5 | C1 | H2 | 46.7° | 138.8° |
| C12 | N5 | C1 | H3 | 73.3° | 18.8° |
| C12 | N5 | C1 | H4 | 166.7° | 101.1° |
| C12 | N5 | C2 | H5 | 159.0° | 179.3° |
| C12 | N5 | C2 | H6 | 82.6° | 60.6° |
| N5 | C12 | C10 | H1 | 127.2° | 178.4° |
| N5 | C12 | H17 | H16 | 117.0° | 120.1° |
| C12 | C10 | N1 | C3 | 52.0° | 59.3° |
| C12 | C10 | C11 | N1 | 124.9° | 119.9° |
| C12 | C10 | C11 | H1 | 117.2° | 120.1° |
| C12 | C10 | C11 | O1 | 138.2° | 53.3° |
| C12 | C10 | N1 | H1 | 116.6° | 120.0° |
| C12 | C10 | N1 | C4 | 137.6° | 176.8° |
| C12 | C10 | C11 | H14 | 101.8° | 66.7° |
| C12 | C10 | C11 | H13 | 18.2° | 173.3° |
| C10 | C12 | H17 | H16 | 117.0° | 120.0° |
| C3 | N1 | C10 | C11 | 74.2° | 60.7° |
| C3 | N1 | C10 | C4 | 170.5° | 123.9° |
| C3 | N1 | C4 | C7 | 41.0° | 56.0° |
| C3 | N1 | C4 | N2 | 140.2° | 124.2° |
| N1 | C3 | C2 | H5 | 120.6° | 178.4° |
| N1 | C3 | C2 | H6 | 121.0° | 61.6° |
| N1 | C3 | H7 | H8 | 118.6° | 120.0° |
| C3 | N1 | C10 | H1 | 168.6° | 179.3° |
| C10 | C11 | O1 | H14 | 120.0° | 120.0° |
| C10 | C11 | O1 | H13 | 120.0° | 120.0° |
| C11 | C10 | N1 | H1 | 117.3° | 120.0° |
| C11 | C10 | N1 | C4 | 96.3° | 63.2° |
| C10 | C11 | O1 | H15 | 180.0° | 172.8° |
| C10 | C11 | H14 | H13 | 120.0° | 120.0° |
| C11 | C10 | C12 | H17 | 5.4° | 178.4° |
| C11 | C10 | C12 | H16 | 123.5° | 58.5° |
| O1 | C11 | C10 | N1 | 96.9° | 173.2° |
| O1 | C11 | C10 | H1 | 20.9° | 66.8° |
| O1 | C11 | H14 | H13 | 120.1° | 120.0° |
| C10 | N1 | C4 | C7 | 129.3° | 179.8° |
| C10 | N1 | C4 | N2 | 49.5° | 0.4° |
| C10 | N1 | C3 | H7 | 167.7° | 179.3° |
| C10 | N1 | C3 | H8 | 73.2° | 60.7° |
| N1 | C10 | C11 | H14 | 23.1° | 53.2° |
| N1 | C10 | C11 | H13 | 143.1° | 66.8° |
| N1 | C10 | C12 | H17 | 130.9° | 61.6° |
| N1 | C10 | C12 | H16 | 111.0° | 178.4° |
| N1 | C4 | C7 | C8 | 1.3° | 0.2° |
| N1 | C4 | C7 | N2 | 178.8° | 179.7° |
| N1 | C4 | C7 | C6 | 179.3° | 179.7° |
| N1 | C4 | N2 | C5 | 179.3° | 179.8° |
| C4 | N1 | C3 | H7 | 22.0° | 56.8° |
| C4 | N1 | C3 | H8 | 97.1° | 63.2° |
| C4 | N1 | C10 | H1 | 20.9° | 56.8° |
| C7 | C8 | C9 | H10 | 180.0° | 180.0° |
| C8 | C7 | C4 | C6 | 179.4° | 179.9° |
| C8 | C7 | C4 | N2 | 179.9° | 179.9° |
| C7 | C8 | C9 | N4 | 0.0° | 0.0° |
| C8 | C7 | C6 | N4 | 0.1° | 0.1° |
| C8 | C7 | C6 | N3 | 179.9° | 180.0° |
| C7 | C8 | C9 | H11 | 180.0° | 180.0° |
| C9 | C8 | C7 | C4 | 179.5° | 180.0° |
| C9 | C8 | C7 | C6 | 0.1° | 0.0° |
| C8 | C9 | N4 | H11 | 180.0° | 180.0° |
| C8 | C9 | N4 | C6 | 0.0° | 0.1° |
| C8 | C9 | N4 | H12 | 180.0° | 180.0° |
| C7 | C4 | N2 | C5 | 0.5° | 0.0° |
| C4 | C7 | C6 | N4 | 179.7° | 180.0° |
| C4 | C7 | C6 | N3 | 0.3° | 0.1° |
| C4 | C7 | C8 | H10 | 0.5° | 0.1° |
| N2 | C4 | C7 | C6 | 0.6° | 0.0° |
| C4 | N2 | C5 | N3 | 0.1° | 0.1° |
| C4 | N2 | C5 | H9 | 179.9° | 180.0° |
| C7 | C6 | N4 | C9 | 0.1° | 0.1° |
| C7 | C6 | N4 | N3 | 180.0° | 179.9° |
| C7 | C6 | N3 | C5 | 0.0° | 0.0° |
| C6 | C7 | C8 | H10 | 179.9° | 180.0° |
| C7 | C6 | N4 | H12 | 179.9° | 180.0° |
| C9 | N4 | C6 | H12 | 180.0° | 179.9° |
| C9 | N4 | C6 | N3 | 179.9° | 180.0° |
| N4 | C9 | C8 | H10 | 180.0° | 179.9° |
| N2 | C5 | N3 | C6 | 0.2° | 0.1° |
| N2 | C5 | N3 | H9 | 180.0° | 179.9° |
| N4 | C6 | N3 | C5 | 180.0° | 179.9° |
| C6 | N4 | C9 | H11 | 179.9° | 179.9° |
| C6 | N3 | C5 | H9 | 179.8° | 180.0° |
| N3 | C6 | N4 | H12 | 0.1° | 0.1° |
| H15 | O1 | C11 | H14 | 60.0° | 67.2° |
| H15 | O1 | C11 | H13 | 60.0° | 52.7° |
| H2 | C1 | H3 | H4 | 120.0° | 120.0° |
| H5 | C2 | C3 | H7 | 0.1° | 61.6° |
| H5 | C2 | C3 | H8 | 118.9° | 58.5° |
| H6 | C2 | C3 | H7 | 118.5° | 58.4° |
| H6 | C2 | C3 | H8 | 0.5° | 178.5° |
| H10 | C8 | C9 | H11 | 0.0° | 0.1° |
| H1 | C10 | C11 | H14 | 140.9° | 173.2° |
| H1 | C10 | C11 | H13 | 99.0° | 53.2° |
| H1 | C10 | C12 | H17 | 111.9° | 58.4° |
| H1 | C10 | C12 | H16 | 6.2° | 61.6° |
| H11 | C9 | N4 | H12 | 0.1° | 0.0° |
