DX4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | N3 | sing | 1.34Å | 1.34Å | |
| C4 | N9 | sing | 1.37Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.40Å | |
| C5 | N7 | sing | 1.35Å | 1.33Å | Aromatic |
| C6 | N1 | sing | 1.35Å | 1.35Å | |
| C6 | S6 | doub | 1.71Å | 1.78Å | |
| C8 | N9 | sing | 1.36Å | 1.35Å | Aromatic |
| C8 | N7 | doub | 1.30Å | 1.34Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | C2 | sing | 1.36Å | 1.36Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| N2 | C2 | sing | 1.37Å | 1.31Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N2 | HN2A | sing | 0.97Å | 1.00Å | |
| N3 | C2 | doub | 1.31Å | 1.35Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | N3 | 119.1° | 119.7° |
| C5 | C4 | N9 | 107.9° | 106.1° |
| C4 | C5 | C6 | 119.1° | 118.6° |
| C4 | C5 | N7 | 106.7° | 107.3° |
| N3 | C4 | N9 | 133.0° | 134.2° |
| C4 | N3 | C2 | 120.9° | 121.1° |
| C4 | N9 | C8 | 107.5° | 107.5° |
| C4 | N9 | HN9 | 126.3° | 126.2° |
| C6 | C5 | N7 | 134.2° | 134.2° |
| C5 | C6 | N1 | 119.2° | 118.4° |
| C5 | C6 | S6 | 121.8° | 120.8° |
| C5 | N7 | C8 | 108.9° | 109.3° |
| N1 | C6 | S6 | 119.0° | 120.8° |
| C6 | N1 | C2 | 120.3° | 120.4° |
| C6 | N1 | H5 | 119.9° | 119.8° |
| N9 | C8 | N7 | 109.0° | 109.8° |
| N9 | C8 | H8 | 125.5° | 125.1° |
| C8 | N9 | HN9 | 126.2° | 126.3° |
| N7 | C8 | H8 | 125.5° | 125.1° |
| C2 | N1 | H5 | 119.8° | 119.8° |
| N1 | C2 | N2 | 120.0° | 119.1° |
| N1 | C2 | N3 | 121.3° | 121.9° |
| C2 | N2 | HN2 | 110.5° | 120.0° |
| C2 | N2 | HN2A | 124.7° | 120.0° |
| N2 | C2 | N3 | 118.7° | 119.1° |
| HN2 | N2 | HN2A | 124.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | N3 | N9 | 179.7° | 179.8° |
| C4 | C5 | C6 | N7 | 179.4° | 180.0° |
| C4 | C5 | C6 | N1 | 0.5° | 0.1° |
| C4 | C5 | C6 | S6 | 179.1° | 179.9° |
| C5 | C4 | N9 | C8 | 0.1° | 0.1° |
| C4 | C5 | N7 | C8 | 0.2° | 0.4° |
| C5 | C4 | N3 | C2 | 0.5° | 0.0° |
| C5 | C4 | N9 | HN9 | 179.9° | 180.0° |
| N3 | C4 | C5 | C6 | 0.0° | 0.0° |
| N3 | C4 | C5 | N7 | 179.6° | 180.0° |
| N3 | C4 | N9 | C8 | 179.6° | 179.7° |
| C4 | N3 | C2 | N1 | 0.6° | 0.0° |
| C4 | N3 | C2 | N2 | 179.7° | 180.0° |
| N3 | C4 | N9 | HN9 | 0.4° | 0.2° |
| N9 | C4 | C5 | C6 | 179.7° | 179.8° |
| N9 | C4 | C5 | N7 | 0.2° | 0.2° |
| C4 | N9 | C8 | HN9 | 180.0° | 179.9° |
| C4 | N9 | C8 | N7 | 0.0° | 0.3° |
| C4 | N9 | C8 | H8 | 180.0° | 180.0° |
| N9 | C4 | N3 | C2 | 179.1° | 179.8° |
| C5 | C6 | N1 | S6 | 178.6° | 179.9° |
| C6 | C5 | N7 | C8 | 179.7° | 179.6° |
| C5 | C6 | N1 | C2 | 0.4° | 0.1° |
| C5 | C6 | N1 | H5 | 179.6° | 180.0° |
| N7 | C5 | C6 | N1 | 179.0° | 179.9° |
| N7 | C5 | C6 | S6 | 0.4° | 0.1° |
| C5 | N7 | C8 | N9 | 0.1° | 0.4° |
| C5 | N7 | C8 | H8 | 179.9° | 179.9° |
| C6 | N1 | C2 | H5 | 180.0° | 179.9° |
| C6 | N1 | C2 | N2 | 179.9° | 179.9° |
| C6 | N1 | C2 | N3 | 0.1° | 0.1° |
| S6 | C6 | N1 | C2 | 179.0° | 180.0° |
| S6 | C6 | N1 | H5 | 0.9° | 0.1° |
| N9 | C8 | N7 | H8 | 180.0° | 179.7° |
| N7 | C8 | N9 | HN9 | 180.0° | 179.8° |
| H8 | C8 | N9 | HN9 | 0.0° | 0.1° |
| N1 | C2 | N2 | N3 | 179.8° | 180.0° |
| N1 | C2 | N2 | HN2 | 180.0° | 0.0° |
| N1 | C2 | N2 | HN2A | 0.0° | 180.0° |
| H5 | N1 | C2 | N2 | 0.2° | 0.0° |
| H5 | N1 | C2 | N3 | 179.9° | 180.0° |
| C2 | N2 | HN2 | HN2A | 180.0° | 180.0° |
| HN2 | N2 | C2 | N3 | 0.3° | 180.0° |
| HN2A | N2 | C2 | N3 | 179.8° | 0.0° |
