XTN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.36Å | 1.35Å | |
| N1 | C8A | sing | 1.38Å | 1.34Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C2 | N2 | sing | 1.37Å | 1.35Å | |
| C2 | N3 | doub | 1.32Å | 1.42Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N2 | HN2A | sing | 0.97Å | 1.00Å | |
| N3 | C4 | sing | 1.34Å | 1.34Å | |
| C4 | O4 | doub | 1.22Å | 1.25Å | |
| C4 | C4A | sing | 1.47Å | 1.40Å | |
| N5 | C6 | sing | 1.35Å | 1.37Å | |
| N5 | C4A | sing | 1.37Å | 1.37Å | |
| C6 | O6 | doub | 1.22Å | 1.23Å | |
| C6 | C7 | sing | 1.47Å | 1.43Å | |
| C7 | N8 | doub | 1.31Å | 1.33Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N8 | C8A | sing | 1.34Å | 1.34Å | |
| C4A | C8A | doub | 1.39Å | 1.39Å | |
| N5 | H5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C8A | 118.8° | 120.6° |
| C2 | N1 | HN1 | 120.6° | 119.7° |
| N1 | C2 | N2 | 120.8° | 118.7° |
| N1 | C2 | N3 | 120.4° | 122.7° |
| C8A | N1 | HN1 | 120.6° | 119.7° |
| N1 | C8A | N8 | 116.7° | 120.7° |
| N1 | C8A | C4A | 121.4° | 118.4° |
| N2 | C2 | N3 | 118.7° | 118.6° |
| C2 | N2 | HN2 | 120.0° | 120.0° |
| C2 | N2 | HN2A | 120.0° | 120.1° |
| C2 | N3 | C4 | 121.8° | 121.3° |
| HN2 | N2 | HN2A | 120.0° | 120.0° |
| N3 | C4 | O4 | 118.8° | 120.7° |
| N3 | C4 | C4A | 116.4° | 118.6° |
| O4 | C4 | C4A | 124.8° | 120.7° |
| C4 | C4A | N5 | 120.7° | 121.0° |
| C4 | C4A | C8A | 121.0° | 118.3° |
| C6 | N5 | C4A | 120.1° | 118.8° |
| N5 | C6 | O6 | 119.5° | 120.5° |
| N5 | C6 | C7 | 119.9° | 118.9° |
| C6 | N5 | H5 | 120.0° | 120.6° |
| N5 | C4A | C8A | 118.3° | 120.6° |
| C4A | N5 | H5 | 119.9° | 120.6° |
| O6 | C6 | C7 | 120.6° | 120.6° |
| C6 | C7 | N8 | 118.5° | 120.0° |
| C6 | C7 | H7 | 120.8° | 120.0° |
| N8 | C7 | H7 | 120.7° | 120.0° |
| C7 | N8 | C8A | 121.3° | 120.9° |
| N8 | C8A | C4A | 121.8° | 120.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C8A | HN1 | 180.0° | 179.6° |
| N1 | C2 | N2 | N3 | 177.1° | 180.0° |
| N1 | C2 | N2 | HN2 | 177.1° | 0.1° |
| N1 | C2 | N2 | HN2A | 2.9° | 180.0° |
| N1 | C2 | N3 | C4 | 4.1° | 0.0° |
| C2 | N1 | C8A | N8 | 179.2° | 180.0° |
| C2 | N1 | C8A | C4A | 1.2° | 0.1° |
| C8A | N1 | C2 | N2 | 179.4° | 180.0° |
| C8A | N1 | C2 | N3 | 3.5° | 0.0° |
| N1 | C8A | C4A | C4 | 0.9° | 0.1° |
| N1 | C8A | C4A | N5 | 179.8° | 180.0° |
| N1 | C8A | N8 | C7 | 179.6° | 179.8° |
| N1 | C8A | N8 | C4A | 178.0° | 179.9° |
| HN1 | N1 | C2 | N2 | 0.6° | 0.4° |
| HN1 | N1 | C2 | N3 | 176.4° | 179.7° |
| HN1 | N1 | C8A | N8 | 0.8° | 0.4° |
| HN1 | N1 | C8A | C4A | 178.8° | 179.7° |
| C2 | N2 | HN2 | HN2A | 180.0° | 179.9° |
| N2 | C2 | N3 | C4 | 178.8° | 180.0° |
| N3 | C2 | N2 | HN2 | 0.0° | 179.9° |
| N3 | C2 | N2 | HN2A | 180.0° | 0.0° |
| C2 | N3 | C4 | O4 | 177.7° | 180.0° |
| C2 | N3 | C4 | C4A | 1.9° | 0.0° |
| N3 | C4 | O4 | C4A | 179.7° | 180.0° |
| N3 | C4 | C4A | N5 | 179.4° | 180.0° |
| N3 | C4 | C4A | C8A | 0.4° | 0.0° |
| O4 | C4 | C4A | N5 | 1.0° | 0.0° |
| O4 | C4 | C4A | C8A | 179.9° | 180.0° |
| C4 | C4A | N5 | C6 | 178.1° | 180.0° |
| C4 | C4A | N5 | C8A | 178.9° | 180.0° |
| C4 | C4A | C8A | N8 | 177.0° | 180.0° |
| C4 | C4A | N5 | H5 | 1.8° | 0.0° |
| C6 | N5 | C4A | H5 | 180.0° | 180.0° |
| N5 | C6 | O6 | C7 | 179.1° | 180.0° |
| N5 | C6 | C7 | N8 | 0.8° | 0.1° |
| N5 | C6 | C7 | H7 | 179.2° | 180.0° |
| C6 | N5 | C4A | C8A | 0.8° | 0.0° |
| C4A | N5 | C6 | O6 | 179.6° | 180.0° |
| C4A | N5 | C6 | C7 | 0.5° | 0.0° |
| N5 | C4A | C8A | N8 | 1.9° | 0.0° |
| O6 | C6 | C7 | N8 | 179.9° | 179.9° |
| O6 | C6 | C7 | H7 | 0.1° | 0.0° |
| O6 | C6 | N5 | H5 | 0.4° | 0.0° |
| C6 | C7 | N8 | H7 | 180.0° | 179.9° |
| C6 | C7 | N8 | C8A | 0.2° | 0.1° |
| C7 | C6 | N5 | H5 | 179.5° | 180.0° |
| C7 | N8 | C8A | C4A | 1.6° | 0.1° |
| H7 | C7 | N8 | C8A | 179.8° | 180.0° |
| C8A | C4A | N5 | H5 | 179.2° | 180.0° |
