EVF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | N | sing | 1.66Å | 1.62Å | |
| N | HN | sing | 0.97Å | 1.00Å | |
| N | HNA | sing | 0.97Å | 1.00Å | |
| C2 | S | sing | 1.76Å | 1.64Å | |
| O1 | S | doub | 1.42Å | 1.44Å | |
| S | O2 | doub | 1.42Å | 1.44Å | |
| C8 | S1 | sing | 1.76Å | 1.70Å | Aromatic |
| S1 | C2 | sing | 1.71Å | 1.75Å | Aromatic |
| N3 | C2 | doub | 1.28Å | 1.36Å | Aromatic |
| C9 | N3 | sing | 1.35Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.36Å | 1.38Å | Aromatic |
| C4 | C9 | doub | 1.41Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S | N | HN | 109.5° | 120.0° |
| S | N | HNA | 109.5° | 120.0° |
| N | S | C2 | 112.9° | 107.2° |
| N | S | O1 | 107.7° | 106.4° |
| N | S | O2 | 113.9° | 106.4° |
| HN | N | HNA | 109.4° | 120.0° |
| C2 | S | O1 | 105.7° | 106.4° |
| C2 | S | O2 | 104.2° | 106.4° |
| S | C2 | S1 | 119.1° | 124.2° |
| S | C2 | N3 | 123.3° | 124.3° |
| O1 | S | O2 | 112.2° | 123.2° |
| C8 | S1 | C2 | 85.0° | 90.8° |
| S1 | C8 | C7 | 122.6° | 131.7° |
| S1 | C8 | C9 | 116.5° | 108.0° |
| S1 | C2 | N3 | 117.6° | 111.5° |
| C2 | N3 | C9 | 109.5° | 117.9° |
| N3 | C9 | C4 | 129.8° | 129.7° |
| N3 | C9 | C8 | 111.4° | 111.8° |
| C5 | C4 | C9 | 120.1° | 120.5° |
| C5 | C4 | H4 | 119.9° | 119.7° |
| C4 | C5 | C6 | 120.6° | 120.8° |
| C4 | C5 | H5 | 119.7° | 119.7° |
| C9 | C4 | H4 | 119.9° | 119.8° |
| C4 | C9 | C8 | 118.9° | 118.5° |
| C6 | C5 | H5 | 119.7° | 119.6° |
| C5 | C6 | C7 | 120.6° | 120.1° |
| C5 | C6 | H6 | 119.7° | 120.0° |
| C7 | C6 | H6 | 119.7° | 120.0° |
| C6 | C7 | C8 | 118.9° | 120.0° |
| C6 | C7 | H7 | 120.6° | 120.0° |
| C8 | C7 | H7 | 120.5° | 120.0° |
| C7 | C8 | C9 | 120.9° | 120.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | N | HN | HNA | 120.0° | 179.8° |
| N | S | C2 | O1 | 117.5° | 113.5° |
| N | S | C2 | O2 | 124.1° | 113.6° |
| N | S | O1 | O2 | 126.2° | 123.0° |
| N | S | C2 | S1 | 98.3° | 180.0° |
| N | S | C2 | N3 | 81.9° | 0.0° |
| HN | N | S | C2 | 180.0° | 0.1° |
| HN | N | S | O1 | 63.7° | 113.6° |
| HN | N | S | O2 | 61.4° | 113.5° |
| HNA | N | S | C2 | 60.0° | 179.7° |
| HNA | N | S | O1 | 176.3° | 66.2° |
| HNA | N | S | O2 | 58.6° | 66.7° |
| C2 | S | O1 | O2 | 112.9° | 122.9° |
| S | C2 | S1 | C8 | 179.2° | 180.0° |
| S | C2 | S1 | N3 | 179.8° | 180.0° |
| S | C2 | N3 | C9 | 179.5° | 180.0° |
| O1 | S | C2 | S1 | 19.2° | 66.5° |
| O1 | S | C2 | N3 | 160.6° | 113.5° |
| O2 | S | C2 | S1 | 137.6° | 66.4° |
| O2 | S | C2 | N3 | 42.2° | 113.6° |
| C8 | S1 | C2 | N3 | 0.6° | 0.0° |
| S1 | C8 | C9 | N3 | 0.8° | 0.0° |
| S1 | C8 | C9 | C4 | 179.5° | 180.0° |
| S1 | C8 | C7 | C6 | 179.9° | 180.0° |
| S1 | C8 | C7 | C9 | 179.1° | 179.9° |
| S1 | C8 | C7 | H7 | 0.1° | 0.1° |
| S1 | C2 | N3 | C9 | 0.3° | 0.0° |
| C2 | S1 | C8 | C7 | 179.9° | 179.9° |
| C2 | S1 | C8 | C9 | 0.8° | 0.0° |
| C2 | N3 | C9 | C4 | 180.0° | 180.0° |
| C2 | N3 | C9 | C8 | 0.3° | 0.0° |
| N3 | C9 | C4 | C5 | 179.2° | 180.0° |
| N3 | C9 | C4 | C8 | 179.7° | 180.0° |
| N3 | C9 | C4 | H4 | 0.8° | 0.1° |
| N3 | C9 | C8 | C7 | 180.0° | 180.0° |
| C5 | C4 | C9 | H4 | 180.0° | 179.9° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| C5 | C4 | C9 | C8 | 0.5° | 0.0° |
| C9 | C4 | C5 | C6 | 0.8° | 0.0° |
| C9 | C4 | C5 | H5 | 179.3° | 180.0° |
| C4 | C9 | C8 | C7 | 0.3° | 0.0° |
| H4 | C4 | C5 | C6 | 179.3° | 179.9° |
| H4 | C4 | C5 | H5 | 0.7° | 0.1° |
| H4 | C4 | C9 | C8 | 179.5° | 179.9° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.5° | 0.1° |
| C5 | C6 | C7 | H7 | 179.5° | 180.0° |
| H5 | C5 | C6 | C7 | 179.8° | 180.0° |
| H5 | C5 | C6 | H6 | 0.2° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.8° | 0.1° |
| H6 | C6 | C7 | C8 | 179.5° | 180.0° |
| H6 | C6 | C7 | H7 | 0.6° | 0.0° |
| H7 | C7 | C8 | C9 | 179.2° | 180.0° |
