URS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C3 | sing | 1.40Å | 1.30Å | |
| N1 | C7 | sing | 1.35Å | 1.45Å | |
| N1 | H1N | sing | 0.97Å | 1.02Å | |
| N2 | C7 | sing | 1.35Å | 1.31Å | |
| N2 | H2N2 | sing | 0.97Å | 1.02Å | |
| N2 | H1N2 | sing | 0.97Å | 1.02Å | |
| C1 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.39Å | 1.44Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | S1 | doub | 1.71Å | 1.61Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N1 | C7 | 133.5° | 119.9° |
| C3 | N1 | H1N | 104.0° | 120.1° |
| N1 | C3 | C2 | 121.5° | 120.0° |
| N1 | C3 | C4 | 119.9° | 120.1° |
| C7 | N1 | H1N | 103.9° | 120.0° |
| N1 | C7 | N2 | 117.4° | 120.0° |
| N1 | C7 | S1 | 123.9° | 120.0° |
| C7 | N2 | H2N2 | 118.8° | 120.0° |
| C7 | N2 | H1N2 | 117.3° | 120.0° |
| N2 | C7 | S1 | 118.8° | 120.0° |
| H2N2 | N2 | H1N2 | 123.9° | 120.0° |
| C2 | C1 | C6 | 118.8° | 120.1° |
| C2 | C1 | H1 | 120.7° | 119.9° |
| C1 | C2 | C3 | 121.7° | 119.9° |
| C1 | C2 | H2 | 118.2° | 120.0° |
| C6 | C1 | H1 | 120.5° | 120.0° |
| C1 | C6 | C5 | 120.0° | 120.2° |
| C1 | C6 | H6 | 119.8° | 119.9° |
| C3 | C2 | H2 | 120.1° | 120.0° |
| C2 | C3 | C4 | 118.5° | 119.8° |
| C3 | C4 | C5 | 120.0° | 120.0° |
| C3 | C4 | H4 | 119.4° | 120.1° |
| C5 | C4 | H4 | 120.7° | 120.0° |
| C4 | C5 | C6 | 121.0° | 120.1° |
| C4 | C5 | H5 | 119.6° | 120.0° |
| C6 | C5 | H5 | 119.4° | 119.9° |
| C5 | C6 | H6 | 120.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | N1 | C7 | H1N | 125.3° | 180.0° |
| C3 | N1 | C7 | N2 | 41.4° | 174.2° |
| N1 | C3 | C2 | C1 | 179.1° | 180.0° |
| N1 | C3 | C2 | C4 | 179.2° | 179.6° |
| N1 | C3 | C2 | H2 | 0.8° | 0.0° |
| N1 | C3 | C4 | C5 | 178.9° | 179.7° |
| N1 | C3 | C4 | H4 | 1.1° | 0.3° |
| C3 | N1 | C7 | S1 | 140.4° | 5.8° |
| N1 | C7 | N2 | S1 | 178.3° | 180.0° |
| N1 | C7 | N2 | H2N2 | 1.7° | 180.0° |
| N1 | C7 | N2 | H1N2 | 179.9° | 0.3° |
| C7 | N1 | C3 | C2 | 141.6° | 138.5° |
| C7 | N1 | C3 | C4 | 39.3° | 41.8° |
| H1N | N1 | C7 | N2 | 83.9° | 5.8° |
| H1N | N1 | C3 | C2 | 16.3° | 41.5° |
| H1N | N1 | C3 | C4 | 164.6° | 138.2° |
| H1N | N1 | C7 | S1 | 94.3° | 174.2° |
| C7 | N2 | H2N2 | H1N2 | 178.1° | 179.7° |
| H2N2 | N2 | C7 | S1 | 180.0° | 0.0° |
| H1N2 | N2 | C7 | S1 | 1.7° | 179.7° |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.3° |
| C2 | C1 | C6 | C5 | 0.3° | 0.1° |
| C2 | C1 | C6 | H6 | 179.6° | 180.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.0° |
| C6 | C1 | C2 | H2 | 179.7° | 180.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.4° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| H1 | C1 | C2 | C3 | 179.7° | 180.0° |
| H1 | C1 | C2 | H2 | 0.3° | 0.0° |
| H1 | C1 | C6 | C5 | 179.7° | 179.9° |
| H1 | C1 | C6 | H6 | 0.3° | 0.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.7° |
| C2 | C3 | C4 | H4 | 179.8° | 179.9° |
| H2 | C2 | C3 | C4 | 180.0° | 179.7° |
| C3 | C4 | C5 | H4 | 179.9° | 179.4° |
| C3 | C4 | C5 | C6 | 0.3° | 0.7° |
| C3 | C4 | C5 | H5 | 179.7° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 179.6° |
| C4 | C5 | C6 | H6 | 179.9° | 179.6° |
| H4 | C4 | C5 | C6 | 179.8° | 179.9° |
| H4 | C4 | C5 | H5 | 0.2° | 0.3° |
| H5 | C5 | C6 | H6 | 0.0° | 0.0° |
