8WT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | N4 | sing | 1.32Å | 1.33Å | Aromatic |
| N3 | C4 | sing | 1.33Å | 1.36Å | Aromatic |
| N4 | C6 | doub | 1.34Å | 1.35Å | Aromatic |
| C4 | N2 | sing | 1.39Å | 1.33Å | |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C3 | sing | 1.40Å | 1.38Å | Aromatic |
| C6 | N5 | sing | 1.35Å | 1.37Å | Aromatic |
| C3 | N1 | sing | 1.38Å | 1.38Å | Aromatic |
| N5 | C2 | doub | 1.31Å | 1.36Å | Aromatic |
| N1 | C2 | sing | 1.36Å | 1.31Å | Aromatic |
| C2 | S1 | sing | 1.76Å | 1.74Å | |
| S1 | C1 | sing | 1.81Å | 1.79Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C5 | N4 | 127.0° | 122.5° |
| C5 | N3 | C4 | 118.7° | 121.1° |
| N3 | C5 | H1 | 116.5° | 118.8° |
| C5 | N4 | C6 | 113.6° | 120.6° |
| N4 | C5 | H1 | 116.5° | 118.8° |
| N3 | C4 | N2 | 118.6° | 120.7° |
| N3 | C4 | C3 | 118.2° | 118.6° |
| N4 | C6 | C3 | 124.7° | 118.6° |
| N4 | C6 | N5 | 128.8° | 134.2° |
| N2 | C4 | C3 | 123.2° | 120.7° |
| C4 | N2 | H3 | 109.5° | 120.1° |
| C4 | N2 | H4 | 109.5° | 120.0° |
| C4 | C3 | C6 | 117.8° | 118.7° |
| C4 | C3 | N1 | 132.6° | 135.0° |
| C3 | C6 | N5 | 106.5° | 107.2° |
| C6 | C3 | N1 | 109.5° | 106.3° |
| C6 | N5 | C2 | 106.4° | 109.9° |
| C3 | N1 | C2 | 105.3° | 107.0° |
| C3 | N1 | H2 | 127.4° | 126.5° |
| N5 | C2 | N1 | 112.3° | 109.7° |
| N5 | C2 | S1 | 121.6° | 125.1° |
| N1 | C2 | S1 | 126.1° | 125.2° |
| C2 | N1 | H2 | 127.4° | 126.5° |
| C2 | S1 | C1 | 95.2° | 100.0° |
| S1 | C1 | H5 | 109.5° | 109.5° |
| S1 | C1 | H6 | 109.5° | 109.5° |
| S1 | C1 | H7 | 109.5° | 109.5° |
| H3 | N2 | H4 | 109.4° | 120.0° |
| H5 | C1 | H6 | 109.5° | 109.4° |
| H5 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C5 | N4 | H1 | 180.0° | 179.9° |
| N3 | C5 | N4 | C6 | 0.9° | 0.2° |
| C5 | N3 | C4 | N2 | 179.6° | 179.9° |
| C5 | N3 | C4 | C3 | 1.9° | 0.2° |
| N4 | C5 | N3 | C4 | 2.1° | 0.0° |
| C5 | N4 | C6 | C3 | 0.3° | 0.2° |
| C5 | N4 | C6 | N5 | 179.1° | 179.7° |
| N3 | C4 | N2 | C3 | 177.6° | 179.8° |
| N3 | C4 | C3 | C6 | 0.9° | 0.2° |
| N3 | C4 | C3 | N1 | 178.1° | 179.7° |
| C4 | N3 | C5 | H1 | 177.9° | 179.9° |
| N3 | C4 | N2 | H3 | 0.0° | 179.7° |
| N3 | C4 | N2 | H4 | 120.0° | 0.2° |
| N4 | C6 | C3 | C4 | 0.3° | 0.0° |
| N4 | C6 | C3 | N5 | 179.5° | 179.9° |
| N4 | C6 | C3 | N1 | 179.5° | 179.9° |
| N4 | C6 | N5 | C2 | 178.1° | 179.9° |
| C6 | N4 | C5 | H1 | 179.1° | 179.7° |
| N2 | C4 | C3 | C6 | 178.4° | 180.0° |
| N2 | C4 | C3 | N1 | 0.5° | 0.1° |
| C4 | N2 | H3 | H4 | 120.0° | 179.9° |
| C4 | C3 | C6 | N1 | 179.2° | 180.0° |
| C4 | C3 | C6 | N5 | 179.2° | 180.0° |
| C4 | C3 | N1 | C2 | 177.6° | 180.0° |
| C4 | C3 | N1 | H2 | 2.3° | 0.0° |
| C3 | C4 | N2 | H3 | 177.6° | 0.1° |
| C3 | C4 | N2 | H4 | 62.4° | 180.0° |
| C3 | C6 | N5 | C2 | 1.4° | 0.0° |
| C6 | C3 | N1 | C2 | 1.4° | 0.0° |
| C6 | C3 | N1 | H2 | 178.6° | 180.0° |
| N5 | C6 | C3 | N1 | 0.0° | 0.0° |
| C6 | N5 | C2 | N1 | 2.4° | 0.0° |
| C6 | N5 | C2 | S1 | 178.5° | 180.0° |
| C3 | N1 | C2 | N5 | 2.3° | 0.0° |
| C3 | N1 | C2 | H2 | 180.0° | 180.0° |
| C3 | N1 | C2 | S1 | 178.6° | 180.0° |
| N5 | C2 | N1 | S1 | 179.1° | 180.0° |
| N5 | C2 | S1 | C1 | 171.4° | 0.0° |
| N5 | C2 | N1 | H2 | 177.7° | 180.0° |
| N1 | C2 | S1 | C1 | 7.7° | 180.0° |
| S1 | C2 | N1 | H2 | 1.4° | 0.0° |
| C2 | S1 | C1 | H5 | 180.0° | 180.0° |
| C2 | S1 | C1 | H6 | 60.0° | 60.0° |
| C2 | S1 | C1 | H7 | 60.0° | 60.0° |
| S1 | C1 | H5 | H6 | 120.0° | 120.0° |
| S1 | C1 | H5 | H7 | 120.0° | 120.0° |
| S1 | C1 | H6 | H7 | 120.0° | 120.0° |
| H5 | C1 | H6 | H7 | 120.0° | 120.0° |
