EVD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | N | sing | 1.66Å | 1.64Å | |
| N | HN | sing | 0.97Å | 1.00Å | |
| N | HNA | sing | 0.97Å | 1.00Å | |
| C8 | O | sing | 1.35Å | 1.40Å | Aromatic |
| O | C2 | sing | 1.34Å | 1.34Å | Aromatic |
| C2 | S | sing | 1.76Å | 1.72Å | |
| O1 | S | doub | 1.42Å | 1.38Å | |
| S | O2 | doub | 1.42Å | 1.41Å | |
| C2 | C3 | doub | 1.34Å | 1.39Å | Aromatic |
| C9 | C3 | sing | 1.47Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | sing | 1.38Å | 1.35Å | Aromatic |
| C4 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.38Å | 1.45Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.39Å | 1.46Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.41Å | 1.39Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S | N | HN | 109.5° | 120.0° |
| S | N | HNA | 109.4° | 120.0° |
| N | S | C2 | 108.0° | 107.2° |
| N | S | O1 | 107.1° | 106.4° |
| N | S | O2 | 107.5° | 106.4° |
| HN | N | HNA | 109.5° | 120.0° |
| C8 | O | C2 | 103.9° | 110.9° |
| O | C8 | C7 | 129.6° | 133.4° |
| O | C8 | C9 | 109.5° | 107.2° |
| O | C2 | S | 133.1° | 124.9° |
| O | C2 | C3 | 115.9° | 110.1° |
| C2 | S | O1 | 106.5° | 106.4° |
| C2 | S | O2 | 108.0° | 106.4° |
| S | C2 | C3 | 110.9° | 124.9° |
| O1 | S | O2 | 119.2° | 123.2° |
| C2 | C3 | C9 | 101.6° | 106.2° |
| C2 | C3 | H3 | 129.2° | 126.9° |
| C9 | C3 | H3 | 129.2° | 126.9° |
| C3 | C9 | C4 | 127.2° | 134.3° |
| C3 | C9 | C8 | 109.0° | 105.5° |
| C5 | C4 | C9 | 115.9° | 119.6° |
| C5 | C4 | H4 | 122.1° | 120.2° |
| C4 | C5 | C6 | 124.7° | 120.3° |
| C4 | C5 | H5 | 117.7° | 119.9° |
| C9 | C4 | H4 | 122.1° | 120.2° |
| C4 | C9 | C8 | 123.8° | 120.1° |
| C6 | C5 | H5 | 117.7° | 119.9° |
| C5 | C6 | C7 | 120.9° | 120.7° |
| C5 | C6 | H6 | 119.6° | 119.7° |
| C7 | C6 | H6 | 119.5° | 119.6° |
| C6 | C7 | C8 | 113.8° | 119.9° |
| C6 | C7 | H7 | 123.1° | 120.0° |
| C8 | C7 | H7 | 123.1° | 120.0° |
| C7 | C8 | C9 | 120.9° | 119.3° |
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 | O | 102.4° | 90.0° |
| N | S | C2 | O1 | 114.8° | 113.5° |
| N | S | C2 | O2 | 116.0° | 113.5° |
| N | S | O1 | O2 | 122.3° | 122.9° |
| N | S | C2 | C3 | 77.8° | 90.1° |
| HN | N | S | C2 | 180.0° | 120.0° |
| HN | N | S | O1 | 65.7° | 126.4° |
| HN | N | S | O2 | 63.6° | 6.5° |
| HNA | N | S | C2 | 60.0° | 59.8° |
| HNA | N | S | O1 | 174.3° | 53.8° |
| HNA | N | S | O2 | 56.4° | 173.3° |
| C8 | O | C2 | S | 179.5° | 179.9° |
| C8 | O | C2 | C3 | 0.7° | 0.0° |
| O | C8 | C9 | C3 | 0.6° | 0.1° |
| O | C8 | C9 | C4 | 179.8° | 180.0° |
| O | C8 | C7 | C6 | 179.7° | 180.0° |
| O | C8 | C7 | C9 | 178.9° | 179.9° |
| O | C8 | C7 | H7 | 0.3° | 0.1° |
| O | C2 | S | C3 | 179.8° | 179.9° |
| O | C2 | S | O1 | 12.3° | 23.5° |
| O | C2 | S | O2 | 141.5° | 156.4° |
| O | C2 | C3 | C9 | 0.3° | 0.1° |
| O | C2 | C3 | H3 | 179.7° | 180.0° |
| C2 | O | C8 | C7 | 179.8° | 180.0° |
| C2 | O | C8 | C9 | 0.8° | 0.0° |
| C2 | S | O1 | O2 | 122.4° | 123.0° |
| S | C2 | C3 | C9 | 179.9° | 180.0° |
| S | C2 | C3 | H3 | 0.1° | 0.1° |
| O1 | S | C2 | C3 | 167.5° | 156.4° |
| O2 | S | C2 | C3 | 38.3° | 23.5° |
| C2 | C3 | C9 | H3 | 180.0° | 179.9° |
| C2 | C3 | C9 | C4 | 179.7° | 180.0° |
| C2 | C3 | C9 | C8 | 0.2° | 0.1° |
| C3 | C9 | C4 | C5 | 179.1° | 179.9° |
| C3 | C9 | C4 | C8 | 179.4° | 179.9° |
| C3 | C9 | C4 | H4 | 0.9° | 0.1° |
| C3 | C9 | C8 | C7 | 179.7° | 180.0° |
| H3 | C3 | C9 | C4 | 0.3° | 0.1° |
| H3 | C3 | C9 | C8 | 179.8° | 180.0° |
| C5 | C4 | C9 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 2.7° | 0.0° |
| C4 | C5 | C6 | H6 | 177.3° | 180.0° |
| C5 | C4 | C9 | C8 | 1.5° | 0.0° |
| C9 | C4 | C5 | C6 | 2.5° | 0.0° |
| C9 | C4 | C5 | H5 | 177.5° | 180.0° |
| C4 | C9 | C8 | C7 | 0.7° | 0.1° |
| H4 | C4 | C5 | C6 | 177.5° | 180.0° |
| H4 | C4 | C5 | H5 | 2.5° | 0.1° |
| H4 | C4 | C9 | C8 | 178.5° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 1.7° | 0.1° |
| C5 | C6 | C7 | H7 | 178.3° | 180.0° |
| H5 | C5 | C6 | C7 | 177.3° | 179.9° |
| H5 | C5 | C6 | H6 | 2.7° | 0.1° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.8° | 0.1° |
| H6 | C6 | C7 | C8 | 178.3° | 179.9° |
| H6 | C6 | C7 | H7 | 1.7° | 0.0° |
| H7 | C7 | C8 | C9 | 179.2° | 180.0° |
