2K8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | N8 | sing | 1.47Å | 1.46Å | |
| C7 | C6 | sing | 1.54Å | 1.55Å | |
| N8 | C8A | sing | 1.39Å | 1.39Å | |
| C6 | C6A | sing | 1.51Å | 1.53Å | |
| C6 | N5 | sing | 1.47Å | 1.45Å | |
| C8A | N1 | sing | 1.34Å | 1.35Å | |
| C8A | C4A | doub | 1.39Å | 1.40Å | |
| O6B | C6A | doub | 1.21Å | 1.25Å | |
| C6A | O6A | sing | 1.34Å | 1.25Å | |
| N1 | C2 | doub | 1.32Å | 1.33Å | |
| N5 | C4A | sing | 1.41Å | 1.39Å | |
| C4A | C4 | sing | 1.40Å | 1.39Å | |
| C2 | N2 | sing | 1.37Å | 1.33Å | |
| C2 | N3 | sing | 1.36Å | 1.37Å | |
| C4 | N3 | sing | 1.35Å | 1.38Å | |
| C4 | O4 | doub | 1.22Å | 1.23Å | |
| O6A | H1 | sing | 0.97Å | 0.95Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| N5 | H3 | sing | 0.97Å | 1.00Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| N8 | H6 | sing | 0.97Å | 1.00Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| N3 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N8 | C7 | C6 | 116.0° | 108.4° |
| C7 | N8 | C8A | 117.4° | 119.1° |
| N8 | C7 | H4 | 107.8° | 109.7° |
| N8 | C7 | H5 | 107.8° | 109.7° |
| C7 | N8 | H6 | 107.5° | 120.5° |
| C7 | C6 | C6A | 112.6° | 109.7° |
| C7 | C6 | N5 | 115.6° | 108.0° |
| C7 | C6 | H2 | 107.2° | 109.8° |
| C6 | C7 | H4 | 107.8° | 109.7° |
| C6 | C7 | H5 | 107.8° | 109.7° |
| N8 | C8A | N1 | 115.0° | 120.5° |
| N8 | C8A | C4A | 121.4° | 119.9° |
| C8A | N8 | H6 | 107.5° | 120.5° |
| C6A | C6 | N5 | 105.3° | 109.8° |
| C6 | C6A | O6B | 117.0° | 120.0° |
| C6 | C6A | O6A | 117.2° | 120.0° |
| C6A | C6 | H2 | 107.4° | 109.8° |
| C6 | N5 | C4A | 118.7° | 118.5° |
| N5 | C6 | H2 | 108.4° | 109.7° |
| C6 | N5 | H3 | 107.1° | 120.7° |
| N1 | C8A | C4A | 123.6° | 119.6° |
| C8A | N1 | C2 | 114.6° | 121.0° |
| C8A | C4A | N5 | 123.8° | 120.1° |
| C8A | C4A | C4 | 121.8° | 119.1° |
| O6B | C6A | O6A | 125.8° | 120.0° |
| C6A | O6A | H1 | 109.5° | 117.0° |
| N1 | C2 | N2 | 119.8° | 119.2° |
| N1 | C2 | N3 | 123.3° | 121.6° |
| N5 | C4A | C4 | 114.4° | 120.8° |
| C4A | N5 | H3 | 107.1° | 120.8° |
| C4A | C4 | N3 | 111.9° | 118.5° |
| C4A | C4 | O4 | 127.3° | 120.8° |
| N2 | C2 | N3 | 116.9° | 119.2° |
| C2 | N2 | H7 | 120.0° | 120.0° |
| C2 | N2 | H8 | 120.0° | 120.0° |
| C2 | N3 | C4 | 124.8° | 120.2° |
| C2 | N3 | H9 | 117.6° | 119.9° |
| N3 | C4 | O4 | 120.8° | 120.7° |
| C4 | N3 | H9 | 117.6° | 119.9° |
| H4 | C7 | H5 | 109.5° | 109.7° |
| H7 | N2 | H8 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N8 | C7 | C6 | H4 | 120.9° | 119.7° |
| N8 | C7 | C6 | H5 | 121.0° | 119.7° |
| C7 | N8 | C8A | H6 | 121.2° | 180.0° |
| N8 | C7 | C6 | C6A | 149.7° | 63.3° |
| N8 | C7 | C6 | N5 | 28.6° | 56.4° |
| C7 | N8 | C8A | N1 | 162.8° | 162.9° |
| C7 | N8 | C8A | C4A | 17.6° | 17.2° |
| N8 | C7 | C6 | H2 | 92.4° | 176.0° |
| N8 | C7 | H4 | H5 | 117.0° | 120.5° |
| C6 | C7 | N8 | C8A | 29.9° | 45.7° |
| C7 | C6 | C6A | N5 | 126.8° | 118.5° |
| C7 | C6 | C6A | H2 | 117.8° | 120.7° |
| C7 | C6 | N5 | H2 | 120.4° | 119.7° |
| C7 | C6 | C6A | O6B | 13.0° | 98.6° |
| C7 | C6 | C6A | O6A | 166.9° | 81.4° |
| C7 | C6 | N5 | C4A | 15.0° | 44.1° |
| C7 | C6 | N5 | H3 | 106.3° | 136.0° |
| C6 | C7 | H4 | H5 | 117.1° | 120.6° |
| C6 | C7 | N8 | H6 | 91.3° | 134.3° |
| N8 | C8A | N1 | C4A | 179.6° | 179.9° |
| N8 | C8A | N1 | C2 | 179.7° | 179.8° |
| N8 | C8A | C4A | N5 | 3.1° | 0.2° |
| N8 | C8A | C4A | C4 | 178.5° | 179.8° |
| C8A | N8 | C7 | H4 | 91.1° | 74.1° |
| C8A | N8 | C7 | H5 | 150.8° | 165.4° |
| C6A | C6 | N5 | H2 | 114.7° | 120.7° |
| C6 | C6A | O6B | O6A | 179.9° | 180.0° |
| C6A | C6 | N5 | C4A | 139.9° | 75.5° |
| C6 | C6A | O6A | H1 | 179.9° | 179.9° |
| C6A | C6 | N5 | H3 | 18.6° | 104.4° |
| C6A | C6 | C7 | H4 | 28.8° | 177.0° |
| C6A | C6 | C7 | H5 | 89.4° | 56.5° |
| C6 | N5 | C4A | C8A | 2.3° | 15.9° |
| N5 | C6 | C6A | O6B | 139.8° | 20.0° |
| N5 | C6 | C6A | O6A | 40.1° | 160.0° |
| C6 | N5 | C4A | H3 | 121.3° | 179.9° |
| C6 | N5 | C4A | C4 | 179.2° | 164.1° |
| N5 | C6 | C7 | H4 | 92.3° | 63.3° |
| N5 | C6 | C7 | H5 | 149.6° | 176.1° |
| N1 | C8A | C4A | N5 | 177.3° | 179.8° |
| N1 | C8A | C4A | C4 | 1.1° | 0.1° |
| C8A | N1 | C2 | N2 | 179.2° | 180.0° |
| C8A | N1 | C2 | N3 | 0.8° | 0.0° |
| N1 | C8A | N8 | H6 | 76.0° | 17.1° |
| C4A | C8A | N1 | C2 | 0.1° | 0.1° |
| C8A | C4A | N5 | C4 | 178.5° | 180.0° |
| C8A | C4A | C4 | N3 | 1.4° | 0.0° |
| C8A | C4A | C4 | O4 | 177.3° | 179.9° |
| C8A | C4A | N5 | H3 | 119.0° | 164.1° |
| C4A | C8A | N8 | H6 | 103.5° | 162.8° |
| O6B | C6A | O6A | H1 | 0.0° | 0.1° |
| O6B | C6A | C6 | H2 | 104.8° | 140.7° |
| O6A | C6A | C6 | H2 | 75.3° | 39.3° |
| N1 | C2 | N2 | N3 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.4° | 0.1° |
| N1 | C2 | N2 | H7 | 0.0° | 0.0° |
| N1 | C2 | N2 | H8 | 180.0° | 180.0° |
| N1 | C2 | N3 | H9 | 179.6° | 179.9° |
| N5 | C4A | C4 | N3 | 177.1° | 179.9° |
| N5 | C4A | C4 | O4 | 4.2° | 0.1° |
| C4A | N5 | C6 | H2 | 105.4° | 163.8° |
| C4A | C4 | N3 | C2 | 0.8° | 0.1° |
| C4A | C4 | N3 | O4 | 178.8° | 180.0° |
| C4 | C4A | N5 | H3 | 59.5° | 15.8° |
| C4A | C4 | N3 | H9 | 179.2° | 179.9° |
| N2 | C2 | N3 | C4 | 179.7° | 179.9° |
| C2 | N2 | H7 | H8 | 180.0° | 180.0° |
| N2 | C2 | N3 | H9 | 0.4° | 0.1° |
| C2 | N3 | C4 | H9 | 180.0° | 180.0° |
| C2 | N3 | C4 | O4 | 178.0° | 179.9° |
| N3 | C2 | N2 | H7 | 180.0° | 180.0° |
| N3 | C2 | N2 | H8 | 0.0° | 0.1° |
| O4 | C4 | N3 | H9 | 2.0° | 0.0° |
| H2 | C6 | N5 | H3 | 133.3° | 16.3° |
| H2 | C6 | C7 | H4 | 146.7° | 56.3° |
| H2 | C6 | C7 | H5 | 28.6° | 64.3° |
| H4 | C7 | N8 | H6 | 147.7° | 105.9° |
| H5 | C7 | N8 | H6 | 29.7° | 14.6° |
