A1AJ9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | sing | 1.43Å | 1.43Å | |
| C1 | O | sing | 1.35Å | 1.35Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | N | doub | 1.32Å | 1.34Å | Aromatic |
| N | C4 | sing | 1.33Å | 1.34Å | Aromatic |
| C4 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C1 | sing | 1.33Å | 1.32Å | Aromatic |
| N2 | C4 | sing | 1.38Å | 1.37Å | |
| N2 | C5 | sing | 1.47Å | 1.47Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | N3 | sing | 1.47Å | 1.49Å | |
| N3 | C7 | sing | 1.47Å | 1.49Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | N2 | sing | 1.47Å | 1.47Å | |
| N3 | H14 | sing | 1.01Å | 1.00Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 117.7° | 117.0° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H1 | 109.5° | 109.4° |
| O | C | H | 109.5° | 109.5° |
| O | C1 | C2 | 116.9° | 120.5° |
| O | C1 | N1 | 119.2° | 120.5° |
| C1 | C2 | C3 | 114.0° | 118.5° |
| C2 | C1 | N1 | 124.0° | 119.1° |
| C1 | C2 | H3 | 123.0° | 120.8° |
| C2 | C3 | N | 124.5° | 119.3° |
| C2 | C3 | H4 | 117.8° | 120.4° |
| C3 | C2 | H3 | 123.0° | 120.7° |
| C3 | N | C4 | 115.4° | 120.9° |
| N | C3 | H4 | 117.7° | 120.4° |
| N | C4 | N1 | 125.6° | 121.6° |
| N | C4 | N2 | 117.2° | 119.2° |
| C4 | N1 | C1 | 116.6° | 120.7° |
| N1 | C4 | N2 | 117.2° | 119.2° |
| C4 | N2 | C5 | 122.6° | 111.0° |
| C4 | N2 | C8 | 122.7° | 111.0° |
| N2 | C5 | C6 | 111.2° | 109.4° |
| C5 | N2 | C8 | 111.6° | 110.9° |
| N2 | C5 | H6 | 109.0° | 109.5° |
| N2 | C5 | H5 | 109.0° | 109.5° |
| C5 | C6 | N3 | 112.7° | 109.4° |
| C6 | C5 | H6 | 109.1° | 109.5° |
| C6 | C5 | H5 | 109.0° | 109.5° |
| C5 | C6 | H8 | 108.7° | 109.5° |
| C5 | C6 | H7 | 108.6° | 109.5° |
| C6 | N3 | C7 | 112.5° | 110.9° |
| C6 | N3 | H14 | 108.7° | 111.0° |
| N3 | C6 | H8 | 108.7° | 109.5° |
| N3 | C6 | H7 | 108.7° | 109.5° |
| N3 | C7 | C8 | 112.3° | 109.4° |
| C7 | N3 | H14 | 108.7° | 111.0° |
| N3 | C7 | H10 | 108.8° | 109.5° |
| N3 | C7 | H11 | 108.7° | 109.5° |
| C7 | C8 | N2 | 111.7° | 109.3° |
| C8 | C7 | H10 | 108.8° | 109.5° |
| C8 | C7 | H11 | 108.8° | 109.5° |
| C7 | C8 | H12 | 108.9° | 109.5° |
| C7 | C8 | H13 | 108.9° | 109.4° |
| N2 | C8 | H12 | 108.9° | 109.5° |
| N2 | C8 | H13 | 108.9° | 109.5° |
| H6 | C5 | H5 | 109.5° | 109.5° |
| H8 | C6 | H7 | 109.5° | 109.5° |
| H10 | C7 | H11 | 109.5° | 109.5° |
| H12 | C8 | H13 | 109.5° | 109.5° |
| H2 | C | H1 | 109.5° | 109.5° |
| H2 | C | H | 109.5° | 109.5° |
| H1 | C | H | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 136.5° | 180.0° |
| C | O | C1 | N1 | 44.4° | 0.1° |
| O | C | H2 | H1 | 120.0° | 120.0° |
| O | C | H2 | H | 120.0° | 120.0° |
| O | C | H1 | H | 120.0° | 120.0° |
| O | C1 | C2 | N1 | 179.0° | 179.9° |
| O | C1 | C2 | C3 | 179.6° | 180.0° |
| O | C1 | N1 | C4 | 179.3° | 180.0° |
| C1 | O | C | H2 | 180.0° | 60.0° |
| C1 | O | C | H1 | 60.0° | 60.0° |
| C1 | O | C | H | 60.0° | 180.0° |
| O | C1 | C2 | H3 | 0.4° | 0.1° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C1 | C2 | C3 | N | 0.2° | 0.0° |
| C2 | C1 | N1 | C4 | 0.3° | 0.1° |
| C1 | C2 | C3 | H4 | 179.8° | 179.9° |
| C2 | C3 | N | H4 | 180.0° | 179.9° |
| C2 | C3 | N | C4 | 0.5° | 0.1° |
| C3 | C2 | C1 | N1 | 0.6° | 0.0° |
| C3 | N | C4 | N1 | 0.9° | 0.1° |
| C3 | N | C4 | N2 | 177.0° | 180.0° |
| N | C3 | C2 | H3 | 179.8° | 180.0° |
| N | C4 | N1 | N2 | 177.9° | 179.9° |
| N | C4 | N1 | C1 | 0.5° | 0.1° |
| N | C4 | N2 | C5 | 28.7° | 123.9° |
| N | C4 | N2 | C8 | 173.0° | 0.0° |
| C4 | N | C3 | H4 | 179.5° | 180.0° |
| N1 | C4 | N2 | C5 | 149.4° | 56.2° |
| N1 | C4 | N2 | C8 | 8.9° | 180.0° |
| C1 | N1 | C4 | N2 | 177.4° | 180.0° |
| N1 | C1 | C2 | H3 | 179.4° | 180.0° |
| C4 | N2 | C5 | C8 | 160.5° | 123.9° |
| C4 | N2 | C5 | C6 | 140.9° | 176.8° |
| C4 | N2 | C8 | C7 | 144.8° | 176.8° |
| C4 | N2 | C5 | H6 | 20.6° | 63.2° |
| C4 | N2 | C5 | H5 | 98.9° | 56.8° |
| C4 | N2 | C8 | H12 | 24.5° | 56.9° |
| C4 | N2 | C8 | H13 | 94.8° | 63.3° |
| N2 | C5 | C6 | H6 | 120.3° | 120.0° |
| N2 | C5 | C6 | H5 | 120.2° | 120.0° |
| N2 | C5 | C6 | N3 | 6.7° | 58.4° |
| C5 | N2 | C8 | C7 | 54.7° | 59.3° |
| N2 | C5 | H6 | H5 | 119.2° | 120.1° |
| N2 | C5 | C6 | H8 | 113.8° | 178.4° |
| N2 | C5 | C6 | H7 | 127.2° | 61.6° |
| C5 | N2 | C8 | H12 | 175.1° | 179.3° |
| C5 | N2 | C8 | H13 | 65.6° | 60.6° |
| C5 | C6 | N3 | H8 | 120.5° | 120.0° |
| C5 | C6 | N3 | H7 | 120.5° | 120.0° |
| C5 | C6 | N3 | C7 | 47.4° | 59.3° |
| C6 | C5 | N2 | C8 | 58.6° | 59.3° |
| C5 | C6 | N3 | H14 | 73.1° | 176.8° |
| C6 | C5 | H6 | H5 | 119.2° | 120.0° |
| C5 | C6 | H8 | H7 | 118.5° | 120.1° |
| C6 | N3 | C7 | H14 | 120.4° | 123.9° |
| C6 | N3 | C7 | C8 | 51.2° | 59.3° |
| N3 | C6 | C5 | H6 | 127.0° | 61.6° |
| N3 | C6 | C5 | H5 | 113.5° | 178.4° |
| N3 | C6 | H8 | H7 | 118.5° | 120.0° |
| C6 | N3 | C7 | H10 | 171.6° | 60.7° |
| C6 | N3 | C7 | H11 | 69.2° | 179.3° |
| N3 | C7 | C8 | H10 | 120.4° | 120.0° |
| N3 | C7 | C8 | H11 | 120.4° | 120.0° |
| N3 | C7 | C8 | N2 | 0.5° | 58.4° |
| C7 | N3 | C6 | H8 | 167.9° | 179.3° |
| C7 | N3 | C6 | H7 | 73.1° | 60.7° |
| N3 | C7 | H10 | H11 | 118.7° | 120.1° |
| N3 | C7 | C8 | H12 | 119.8° | 178.4° |
| N3 | C7 | C8 | H13 | 120.9° | 61.5° |
| C7 | C8 | N2 | H12 | 120.3° | 120.0° |
| C7 | C8 | N2 | H13 | 120.4° | 119.9° |
| C8 | C7 | N3 | H14 | 69.2° | 176.8° |
| C8 | C7 | H10 | H11 | 118.7° | 120.0° |
| C7 | C8 | H12 | H13 | 119.0° | 120.0° |
| C8 | N2 | C5 | H6 | 178.9° | 60.6° |
| C8 | N2 | C5 | H5 | 61.6° | 179.3° |
| N2 | C8 | C7 | H10 | 121.0° | 61.6° |
| N2 | C8 | C7 | H11 | 119.9° | 178.4° |
| N2 | C8 | H12 | H13 | 118.9° | 120.1° |
| H14 | N3 | C6 | H8 | 47.4° | 56.9° |
| H14 | N3 | C6 | H7 | 166.5° | 63.2° |
| H14 | N3 | C7 | H10 | 51.2° | 63.2° |
| H14 | N3 | C7 | H11 | 170.4° | 56.8° |
| H6 | C5 | C6 | H8 | 6.5° | 58.4° |
| H6 | C5 | C6 | H7 | 112.5° | 178.5° |
| H5 | C5 | C6 | H8 | 126.0° | 61.6° |
| H5 | C5 | C6 | H7 | 7.0° | 58.4° |
| H10 | C7 | C8 | H12 | 0.6° | 58.4° |
| H10 | C7 | C8 | H13 | 118.7° | 178.5° |
| H11 | C7 | C8 | H12 | 119.8° | 61.6° |
| H11 | C7 | C8 | H13 | 0.5° | 58.5° |
| H2 | C | H1 | H | 120.0° | 120.0° |
| H4 | C3 | C2 | H3 | 0.2° | 0.1° |
