9UW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S8 | C8 | doub | 1.71Å | 1.79Å | |
| N1 | C8 | sing | 1.35Å | 1.38Å | |
| N1 | C7 | sing | 1.35Å | 1.35Å | |
| C8 | N2 | sing | 1.34Å | 1.35Å | |
| C7 | O7 | doub | 1.21Å | 1.29Å | |
| C7 | C1 | sing | 1.48Å | 1.50Å | |
| N2 | C1 | doub | 1.30Å | 1.48Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S8 | C8 | N1 | 119.0° | 124.7° |
| S8 | C8 | N2 | 119.8° | 124.6° |
| C8 | N1 | C7 | 98.3° | 107.8° |
| N1 | C8 | N2 | 121.1° | 110.7° |
| C8 | N1 | H2 | 130.9° | 126.1° |
| N1 | C7 | O7 | 119.2° | 127.3° |
| N1 | C7 | C1 | 116.9° | 105.5° |
| C7 | N1 | H2 | 130.8° | 126.1° |
| C8 | N2 | C1 | 104.0° | 109.7° |
| O7 | C7 | C1 | 123.8° | 127.3° |
| C7 | C1 | N2 | 99.7° | 106.3° |
| C7 | C1 | H1 | 130.1° | 126.8° |
| N2 | C1 | H1 | 130.2° | 126.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S8 | C8 | N1 | N2 | 176.6° | 179.8° |
| S8 | C8 | N1 | C7 | 178.0° | 179.8° |
| S8 | C8 | N2 | C1 | 179.9° | 179.9° |
| S8 | C8 | N1 | H2 | 2.1° | 0.2° |
| C8 | N1 | C7 | H2 | 180.0° | 179.6° |
| C8 | N1 | C7 | O7 | 176.8° | 179.9° |
| C8 | N1 | C7 | C1 | 1.3° | 0.3° |
| N1 | C8 | N2 | C1 | 3.3° | 0.3° |
| C7 | N1 | C8 | N2 | 1.3° | 0.4° |
| N1 | C7 | O7 | C1 | 175.2° | 179.8° |
| N1 | C7 | C1 | N2 | 3.1° | 0.2° |
| N1 | C7 | C1 | H1 | 176.9° | 179.7° |
| C8 | N2 | C1 | C7 | 3.3° | 0.0° |
| C8 | N2 | C1 | H1 | 176.7° | 180.0° |
| N2 | C8 | N1 | H2 | 178.7° | 180.0° |
| O7 | C7 | C1 | N2 | 178.3° | 180.0° |
| O7 | C7 | C1 | H1 | 1.7° | 0.1° |
| O7 | C7 | N1 | H2 | 3.2° | 0.3° |
| C7 | C1 | N2 | H1 | 180.0° | 179.9° |
| C1 | C7 | N1 | H2 | 178.7° | 179.9° |
