EBJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | C6 | sing | 1.33Å | 1.36Å | Aromatic |
| N5 | N4 | doub | 1.29Å | 1.32Å | Aromatic |
| C6 | C2 | doub | 1.36Å | 1.43Å | Aromatic |
| N4 | N3 | sing | 1.40Å | 1.31Å | Aromatic |
| C2 | N3 | sing | 1.36Å | 1.35Å | Aromatic |
| C2 | S1 | sing | 1.76Å | 1.77Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| S1 | H2 | sing | 1.35Å | 1.30Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N5 | N4 | 109.3° | 110.0° |
| N5 | C6 | C2 | 105.0° | 108.9° |
| N5 | C6 | H1 | 127.5° | 125.6° |
| N5 | N4 | N3 | 110.6° | 108.2° |
| C6 | C2 | N3 | 106.2° | 106.6° |
| C6 | C2 | S1 | 127.0° | 126.7° |
| C2 | C6 | H1 | 127.5° | 125.6° |
| N4 | N3 | C2 | 108.9° | 106.3° |
| N4 | N3 | H3 | 125.5° | 126.8° |
| N3 | C2 | S1 | 126.8° | 126.7° |
| C2 | N3 | H3 | 125.6° | 126.8° |
| C2 | S1 | H2 | 102.0° | 103.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C6 | C2 | H1 | 180.0° | 179.7° |
| C6 | N5 | N4 | N3 | 0.0° | 0.2° |
| N5 | C6 | C2 | N3 | 0.0° | 0.3° |
| N5 | C6 | C2 | S1 | 179.9° | 179.9° |
| N4 | N5 | C6 | C2 | 0.0° | 0.3° |
| N5 | N4 | N3 | C2 | 0.0° | 0.0° |
| N4 | N5 | C6 | H1 | 179.9° | 180.0° |
| N5 | N4 | N3 | H3 | 180.0° | 180.0° |
| C6 | C2 | N3 | N4 | 0.0° | 0.2° |
| C6 | C2 | N3 | S1 | 179.9° | 179.8° |
| C6 | C2 | S1 | H2 | 180.0° | 90.3° |
| C6 | C2 | N3 | H3 | 180.0° | 179.8° |
| N4 | N3 | C2 | H3 | 180.0° | 180.0° |
| N4 | N3 | C2 | S1 | 179.9° | 180.0° |
| N3 | C2 | C6 | H1 | 180.0° | 180.0° |
| N3 | C2 | S1 | H2 | 0.2° | 90.0° |
| S1 | C2 | C6 | H1 | 0.1° | 0.2° |
| S1 | C2 | N3 | H3 | 0.1° | 0.0° |
