KBQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S2 | C2 | doub | 1.71Å | 1.69Å | |
| C2 | N1 | sing | 1.34Å | 1.37Å | |
| C2 | N3 | sing | 1.34Å | 1.36Å | |
| N1 | C6 | sing | 1.35Å | 1.35Å | |
| N3 | C4 | sing | 1.38Å | 1.35Å | |
| C6 | O6 | doub | 1.22Å | 1.22Å | |
| C6 | C5 | sing | 1.46Å | 1.38Å | |
| C4 | C5 | doub | 1.39Å | 1.37Å | Aromatic |
| C4 | N9 | sing | 1.35Å | 1.37Å | Aromatic |
| C5 | C7 | sing | 1.46Å | 1.37Å | Aromatic |
| N9 | C8 | sing | 1.37Å | 1.36Å | Aromatic |
| C7 | C8 | doub | 1.34Å | 1.37Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| N9 | H5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S2 | C2 | N1 | 122.4° | 118.7° |
| S2 | C2 | N3 | 119.0° | 118.7° |
| N1 | C2 | N3 | 118.6° | 122.5° |
| C2 | N1 | C6 | 121.1° | 120.8° |
| C2 | N1 | H1 | 119.4° | 119.6° |
| C2 | N3 | C4 | 121.4° | 120.9° |
| C2 | N3 | H2 | 119.3° | 119.5° |
| N1 | C6 | O6 | 120.3° | 120.8° |
| N1 | C6 | C5 | 119.4° | 118.4° |
| C6 | N1 | H1 | 119.5° | 119.6° |
| N3 | C4 | C5 | 120.0° | 118.6° |
| N3 | C4 | N9 | 132.0° | 133.8° |
| C4 | N3 | H2 | 119.3° | 119.6° |
| O6 | C6 | C5 | 120.2° | 120.8° |
| C6 | C5 | C4 | 119.5° | 118.8° |
| C6 | C5 | C7 | 133.2° | 134.8° |
| C5 | C4 | N9 | 108.0° | 107.5° |
| C4 | C5 | C7 | 107.3° | 106.4° |
| C4 | N9 | C8 | 108.8° | 110.2° |
| C4 | N9 | H5 | 125.6° | 124.9° |
| C5 | C7 | C8 | 108.7° | 106.4° |
| C5 | C7 | H3 | 125.7° | 126.7° |
| N9 | C8 | C7 | 107.2° | 109.4° |
| N9 | C8 | H4 | 126.4° | 125.4° |
| C8 | N9 | H5 | 125.6° | 124.9° |
| C8 | C7 | H3 | 125.7° | 126.8° |
| C7 | C8 | H4 | 126.4° | 125.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S2 | C2 | N1 | N3 | 179.7° | 179.9° |
| S2 | C2 | N1 | C6 | 179.8° | 180.0° |
| S2 | C2 | N3 | C4 | 179.9° | 179.9° |
| S2 | C2 | N1 | H1 | 0.2° | 0.2° |
| S2 | C2 | N3 | H2 | 0.1° | 0.2° |
| C2 | N1 | C6 | H1 | 180.0° | 179.8° |
| N1 | C2 | N3 | C4 | 0.4° | 0.0° |
| C2 | N1 | C6 | O6 | 179.9° | 179.8° |
| C2 | N1 | C6 | C5 | 0.5° | 0.2° |
| N1 | C2 | N3 | H2 | 179.6° | 179.7° |
| N3 | C2 | N1 | C6 | 0.4° | 0.1° |
| C2 | N3 | C4 | H2 | 180.0° | 179.7° |
| C2 | N3 | C4 | C5 | 0.3° | 0.3° |
| C2 | N3 | C4 | N9 | 179.8° | 179.8° |
| N3 | C2 | N1 | H1 | 179.5° | 179.7° |
| N1 | C6 | O6 | C5 | 179.5° | 180.0° |
| N1 | C6 | C5 | C4 | 0.4° | 0.5° |
| N1 | C6 | C5 | C7 | 179.9° | 179.8° |
| N3 | C4 | C5 | C6 | 0.3° | 0.6° |
| N3 | C4 | C5 | N9 | 179.9° | 179.9° |
| N3 | C4 | C5 | C7 | 180.0° | 179.9° |
| N3 | C4 | N9 | C8 | 179.9° | 180.0° |
| N3 | C4 | N9 | H5 | 0.1° | 0.1° |
| O6 | C6 | C5 | C4 | 179.9° | 179.5° |
| O6 | C6 | C5 | C7 | 0.6° | 0.2° |
| O6 | C6 | N1 | H1 | 0.0° | 0.0° |
| C6 | C5 | C4 | C7 | 179.6° | 179.5° |
| C6 | C5 | C4 | N9 | 179.8° | 179.5° |
| C6 | C5 | C7 | C8 | 179.8° | 179.3° |
| C5 | C6 | N1 | H1 | 179.5° | 180.0° |
| C6 | C5 | C7 | H3 | 0.2° | 0.7° |
| C5 | C4 | N9 | C8 | 0.0° | 0.1° |
| C4 | C5 | C7 | C8 | 0.2° | 0.0° |
| C5 | C4 | N3 | H2 | 179.7° | 180.0° |
| C4 | C5 | C7 | H3 | 179.8° | 180.0° |
| C5 | C4 | N9 | H5 | 179.9° | 180.0° |
| N9 | C4 | C5 | C7 | 0.1° | 0.0° |
| C4 | N9 | C8 | H5 | 180.0° | 179.9° |
| C4 | N9 | C8 | C7 | 0.1° | 0.1° |
| N9 | C4 | N3 | H2 | 0.2° | 0.1° |
| C4 | N9 | C8 | H4 | 179.9° | 180.0° |
| C5 | C7 | C8 | N9 | 0.2° | 0.1° |
| C5 | C7 | C8 | H3 | 180.0° | 180.0° |
| C5 | C7 | C8 | H4 | 179.8° | 180.0° |
| N9 | C8 | C7 | H4 | 180.0° | 179.9° |
| N9 | C8 | C7 | H3 | 179.8° | 179.9° |
| C7 | C8 | N9 | H5 | 179.9° | 180.0° |
| H3 | C7 | C8 | H4 | 0.2° | 0.0° |
| H4 | C8 | N9 | H5 | 0.1° | 0.1° |
