A1AKA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C1 | C2 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | N | doub | 1.31Å | 1.32Å | Aromatic |
| N | N1 | sing | 1.39Å | 1.36Å | Aromatic |
| N1 | C3 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | N2 | sing | 1.47Å | 1.48Å | |
| N2 | C5 | sing | 1.47Å | 1.47Å | |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C6 | C1 | doub | 1.35Å | 1.37Å | Aromatic |
| N1 | C6 | sing | 1.35Å | 1.35Å | Aromatic |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 1.01Å | 1.00Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 128.3° | 126.1° |
| C | C1 | C6 | 127.0° | 126.2° |
| C1 | C | H1 | 109.5° | 109.4° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C2 | N | 111.8° | 108.3° |
| C2 | C1 | C6 | 104.7° | 107.7° |
| C1 | C2 | H3 | 124.1° | 125.9° |
| C2 | N | N1 | 104.4° | 108.1° |
| N | C2 | H3 | 124.1° | 125.8° |
| N | N1 | C3 | 122.2° | 128.4° |
| N | N1 | C6 | 111.9° | 108.0° |
| N1 | C3 | C4 | 109.4° | 108.2° |
| C3 | N1 | C6 | 125.9° | 123.6° |
| N1 | C3 | H5 | 109.5° | 109.7° |
| N1 | C3 | H4 | 109.5° | 109.7° |
| C3 | C4 | N2 | 111.0° | 109.7° |
| C3 | C4 | H7 | 109.1° | 109.4° |
| C3 | C4 | H6 | 109.1° | 109.3° |
| C4 | C3 | H5 | 109.5° | 109.7° |
| C4 | C3 | H4 | 109.5° | 109.7° |
| C4 | N2 | C5 | 111.7° | 111.1° |
| N2 | C4 | H7 | 109.1° | 109.4° |
| N2 | C4 | H6 | 109.1° | 109.4° |
| C4 | N2 | H11 | 108.9° | 111.0° |
| N2 | C5 | C6 | 113.2° | 108.1° |
| N2 | C5 | H10 | 108.5° | 109.8° |
| N2 | C5 | H9 | 108.5° | 109.8° |
| C5 | N2 | H11 | 108.9° | 111.0° |
| C5 | C6 | C1 | 133.1° | 128.5° |
| C5 | C6 | N1 | 119.7° | 123.6° |
| C6 | C5 | H10 | 108.5° | 109.7° |
| C6 | C5 | H9 | 108.5° | 109.7° |
| C1 | C6 | N1 | 107.2° | 107.9° |
| H7 | C4 | H6 | 109.5° | 109.5° |
| H10 | C5 | H9 | 109.5° | 109.8° |
| H1 | C | H2 | 109.4° | 109.5° |
| H1 | C | H | 109.5° | 109.5° |
| H2 | C | H | 109.4° | 109.4° |
| H5 | C3 | H4 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C6 | 179.3° | 180.0° |
| C | C1 | C2 | N | 179.0° | 179.7° |
| C | C1 | C6 | C5 | 1.0° | 0.2° |
| C | C1 | C6 | N1 | 179.0° | 179.9° |
| C1 | C | H1 | H2 | 120.0° | 120.1° |
| C1 | C | H1 | H | 120.0° | 120.0° |
| C1 | C | H2 | H | 120.0° | 120.0° |
| C | C1 | C2 | H3 | 1.0° | 0.0° |
| C1 | C2 | N | H3 | 180.0° | 179.7° |
| C1 | C2 | N | N1 | 0.2° | 0.3° |
| C2 | C1 | C6 | C5 | 179.7° | 179.8° |
| C2 | C1 | C6 | N1 | 0.3° | 0.1° |
| C2 | C1 | C | H1 | 90.4° | 90.0° |
| C2 | C1 | C | H2 | 149.6° | 30.0° |
| C2 | C1 | C | H | 29.6° | 150.0° |
| C2 | N | N1 | C3 | 179.2° | 180.0° |
| N | C2 | C1 | C6 | 0.3° | 0.3° |
| C2 | N | N1 | C6 | 0.0° | 0.3° |
| N | N1 | C3 | C6 | 179.1° | 179.7° |
| N | N1 | C3 | C4 | 163.0° | 163.2° |
| N | N1 | C6 | C5 | 179.8° | 180.0° |
| N | N1 | C6 | C1 | 0.2° | 0.1° |
| N1 | N | C2 | H3 | 179.9° | 180.0° |
| N | N1 | C3 | H5 | 77.0° | 77.1° |
| N | N1 | C3 | H4 | 43.0° | 43.6° |
| N1 | C3 | C4 | H5 | 120.0° | 119.7° |
| N1 | C3 | C4 | H4 | 120.0° | 119.6° |
| N1 | C3 | C4 | N2 | 46.9° | 49.9° |
| C3 | N1 | C6 | C5 | 1.0° | 0.2° |
| C3 | N1 | C6 | C1 | 179.0° | 179.8° |
| N1 | C3 | C4 | H7 | 167.2° | 70.2° |
| N1 | C3 | C4 | H6 | 73.3° | 169.9° |
| N1 | C3 | H5 | H4 | 120.0° | 120.7° |
| C3 | C4 | N2 | H7 | 120.2° | 120.1° |
| C3 | C4 | N2 | H6 | 120.2° | 120.0° |
| C3 | C4 | N2 | C5 | 63.6° | 70.7° |
| C4 | C3 | N1 | C6 | 16.1° | 16.5° |
| C3 | C4 | H7 | H6 | 119.3° | 119.8° |
| C3 | C4 | N2 | H11 | 56.8° | 53.3° |
| C4 | C3 | H5 | H4 | 120.0° | 120.6° |
| C4 | N2 | C5 | H11 | 120.3° | 124.0° |
| C4 | N2 | C5 | C6 | 44.8° | 49.9° |
| N2 | C4 | H7 | H6 | 119.3° | 119.9° |
| C4 | N2 | C5 | H10 | 165.3° | 69.7° |
| C4 | N2 | C5 | H9 | 75.8° | 169.6° |
| N2 | C4 | C3 | H5 | 73.0° | 69.8° |
| N2 | C4 | C3 | H4 | 166.9° | 169.5° |
| N2 | C5 | C6 | H10 | 120.6° | 119.7° |
| N2 | C5 | C6 | H9 | 120.6° | 119.7° |
| N2 | C5 | C6 | C1 | 167.0° | 164.3° |
| N2 | C5 | C6 | N1 | 13.0° | 15.6° |
| C5 | N2 | C4 | H7 | 176.2° | 49.3° |
| C5 | N2 | C4 | H6 | 56.6° | 169.3° |
| N2 | C5 | H10 | H9 | 118.3° | 120.7° |
| C5 | C6 | C1 | N1 | 180.0° | 179.9° |
| C6 | C5 | H10 | H9 | 118.3° | 120.6° |
| C6 | C5 | N2 | H11 | 75.6° | 74.1° |
| C1 | C6 | C5 | H10 | 46.4° | 76.0° |
| C1 | C6 | C5 | H9 | 72.4° | 44.6° |
| C6 | C1 | C | H1 | 90.4° | 90.0° |
| C6 | C1 | C | H2 | 29.6° | 150.0° |
| C6 | C1 | C | H | 149.5° | 30.0° |
| C6 | C1 | C2 | H3 | 179.7° | 180.0° |
| N1 | C6 | C5 | H10 | 133.6° | 104.1° |
| N1 | C6 | C5 | H9 | 107.5° | 135.3° |
| C6 | N1 | C3 | H5 | 103.9° | 103.2° |
| C6 | N1 | C3 | H4 | 136.1° | 136.1° |
| H7 | C4 | N2 | H11 | 63.4° | 173.4° |
| H7 | C4 | C3 | H5 | 47.2° | 170.1° |
| H7 | C4 | C3 | H4 | 72.8° | 49.4° |
| H6 | C4 | N2 | H11 | 177.0° | 66.7° |
| H6 | C4 | C3 | H5 | 166.7° | 50.2° |
| H6 | C4 | C3 | H4 | 46.7° | 70.5° |
| H10 | C5 | N2 | H11 | 45.0° | 166.3° |
| H9 | C5 | N2 | H11 | 163.9° | 45.6° |
| H1 | C | H2 | H | 120.0° | 120.0° |
