WAF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | C1 | doub | 1.71Å | 1.61Å | |
| C1 | C2 | sing | 1.41Å | 1.40Å | |
| C1 | N6 | sing | 1.35Å | 1.40Å | |
| C2 | C3 | doub | 1.36Å | 1.39Å | |
| N6 | O1 | sing | 1.42Å | 1.46Å | |
| N6 | C5 | sing | 1.37Å | 1.39Å | |
| C3 | C4 | sing | 1.40Å | 1.39Å | |
| C5 | C4 | doub | 1.36Å | 1.40Å | |
| C5 | C7 | sing | 1.48Å | 1.50Å | |
| C7 | O3 | doub | 1.21Å | 1.25Å | |
| C7 | O2 | sing | 1.35Å | 1.25Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| O2 | H5 | sing | 0.97Å | 0.95Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S | C1 | C2 | 119.3° | 120.0° |
| S | C1 | N6 | 120.7° | 119.9° |
| C2 | C1 | N6 | 120.0° | 120.1° |
| C1 | C2 | C3 | 120.3° | 119.6° |
| C1 | C2 | H2 | 119.8° | 120.2° |
| C1 | N6 | O1 | 126.9° | 119.7° |
| C1 | N6 | C5 | 119.2° | 120.6° |
| C2 | C3 | C4 | 119.8° | 119.5° |
| C3 | C2 | H2 | 119.8° | 120.2° |
| C2 | C3 | H3 | 120.1° | 120.3° |
| O1 | N6 | C5 | 113.9° | 119.7° |
| N6 | O1 | H1 | 109.5° | 114.0° |
| N6 | C5 | C4 | 120.9° | 120.5° |
| N6 | C5 | C7 | 114.7° | 119.8° |
| C3 | C4 | C5 | 119.8° | 119.8° |
| C3 | C4 | H4 | 120.1° | 120.1° |
| C4 | C3 | H3 | 120.1° | 120.2° |
| C4 | C5 | C7 | 124.4° | 119.8° |
| C5 | C4 | H4 | 120.1° | 120.1° |
| C5 | C7 | O3 | 120.1° | 120.0° |
| C5 | C7 | O2 | 117.0° | 120.0° |
| O3 | C7 | O2 | 122.8° | 120.0° |
| C7 | O2 | H5 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C1 | C2 | N6 | 177.4° | 179.9° |
| S | C1 | C2 | C3 | 177.5° | 180.0° |
| S | C1 | N6 | O1 | 2.6° | 0.1° |
| S | C1 | N6 | C5 | 177.7° | 180.0° |
| S | C1 | C2 | H2 | 2.5° | 0.2° |
| C1 | C2 | C3 | H2 | 180.0° | 179.8° |
| C2 | C1 | N6 | O1 | 180.0° | 180.0° |
| C2 | C1 | N6 | C5 | 0.3° | 0.1° |
| C1 | C2 | C3 | C4 | 0.0° | 0.2° |
| C1 | C2 | C3 | H3 | 180.0° | 179.8° |
| N6 | C1 | C2 | C3 | 0.2° | 0.1° |
| C1 | N6 | O1 | C5 | 179.7° | 179.9° |
| C1 | N6 | C5 | C4 | 0.3° | 0.2° |
| C1 | N6 | C5 | C7 | 180.0° | 179.7° |
| N6 | C1 | C2 | H2 | 179.8° | 179.7° |
| C1 | N6 | O1 | H1 | 158.7° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.6° |
| C2 | C3 | C4 | H4 | 179.9° | 179.9° |
| O1 | N6 | C5 | C4 | 179.9° | 179.7° |
| O1 | N6 | C5 | C7 | 0.3° | 0.4° |
| N6 | C5 | C4 | C3 | 0.1° | 0.6° |
| N6 | C5 | C4 | C7 | 179.6° | 180.0° |
| N6 | C5 | C7 | O3 | 70.8° | 0.0° |
| N6 | C5 | C7 | O2 | 105.5° | 180.0° |
| N6 | C5 | C4 | H4 | 179.9° | 180.0° |
| C5 | N6 | O1 | H1 | 21.0° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.4° |
| C3 | C4 | C5 | C7 | 179.8° | 179.4° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C5 | C7 | O3 | 109.5° | 180.0° |
| C4 | C5 | C7 | O2 | 74.1° | 0.0° |
| C5 | C4 | C3 | H3 | 180.0° | 179.4° |
| C5 | C7 | O3 | O2 | 176.1° | 180.0° |
| C7 | C5 | C4 | H4 | 0.3° | 0.0° |
| C5 | C7 | O2 | H5 | 176.2° | 180.0° |
| O3 | C7 | O2 | H5 | 0.0° | 0.0° |
| H2 | C2 | C3 | H3 | 0.0° | 0.0° |
| H4 | C4 | C3 | H3 | 0.1° | 0.1° |
