EVI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | S | sing | 1.76Å | 1.65Å | |
| O2 | S | doub | 1.42Å | 1.46Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| S | NH | sing | 1.66Å | 1.61Å | |
| C5 | S1 | sing | 1.76Å | 1.74Å | Aromatic |
| C2 | S1 | sing | 1.71Å | 1.72Å | Aromatic |
| N3 | C2 | doub | 1.29Å | 1.34Å | Aromatic |
| C4 | N3 | sing | 1.32Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.34Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| NH | HNH | sing | 0.97Å | 1.00Å | |
| NH | HNHA | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S | O2 | 105.8° | 106.4° |
| C2 | S | O1 | 107.1° | 106.4° |
| C2 | S | NH | 110.8° | 107.2° |
| S | C2 | S1 | 121.6° | 124.9° |
| S | C2 | N3 | 125.2° | 125.0° |
| O2 | S | O1 | 114.9° | 123.1° |
| O2 | S | NH | 108.4° | 106.4° |
| O1 | S | NH | 109.8° | 106.4° |
| S | NH | HNH | 109.5° | 120.0° |
| S | NH | HNHA | 109.4° | 120.0° |
| C5 | S1 | C2 | 91.9° | 90.3° |
| S1 | C5 | C4 | 107.2° | 107.9° |
| S1 | C5 | H5 | 126.4° | 126.0° |
| S1 | C2 | N3 | 113.1° | 110.1° |
| C2 | N3 | C4 | 111.0° | 117.2° |
| N3 | C4 | C5 | 116.8° | 114.6° |
| N3 | C4 | H4 | 121.6° | 122.7° |
| C5 | C4 | H4 | 121.6° | 122.7° |
| C4 | C5 | H5 | 126.4° | 126.1° |
| HNH | NH | HNHA | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | S | O2 | O1 | 117.8° | 123.0° |
| C2 | S | O2 | NH | 118.9° | 114.1° |
| C2 | S | O1 | NH | 120.4° | 114.1° |
| S | C2 | S1 | C5 | 178.2° | 180.0° |
| S | C2 | S1 | N3 | 177.8° | 180.0° |
| S | C2 | N3 | C4 | 177.9° | 180.0° |
| C2 | S | NH | HNH | 180.0° | 0.0° |
| C2 | S | NH | HNHA | 60.0° | 180.0° |
| O2 | S | O1 | NH | 122.5° | 122.9° |
| O2 | S | C2 | S1 | 158.2° | 66.5° |
| O2 | S | C2 | N3 | 19.4° | 113.5° |
| O2 | S | NH | HNH | 64.4° | 113.5° |
| O2 | S | NH | HNHA | 175.7° | 66.5° |
| O1 | S | C2 | S1 | 35.2° | 66.5° |
| O1 | S | C2 | N3 | 142.4° | 113.5° |
| O1 | S | NH | HNH | 61.9° | 113.5° |
| O1 | S | NH | HNHA | 58.0° | 66.5° |
| NH | S | C2 | S1 | 84.5° | 180.0° |
| NH | S | C2 | N3 | 97.9° | 0.0° |
| S | NH | HNH | HNHA | 119.9° | 180.0° |
| C5 | S1 | C2 | N3 | 0.4° | 0.0° |
| S1 | C5 | C4 | N3 | 0.6° | 0.0° |
| S1 | C5 | C4 | H5 | 180.0° | 180.0° |
| S1 | C5 | C4 | H4 | 179.4° | 179.9° |
| S1 | C2 | N3 | C4 | 0.1° | 0.0° |
| C2 | S1 | C5 | C4 | 0.5° | 0.0° |
| C2 | S1 | C5 | H5 | 179.5° | 180.0° |
| C2 | N3 | C4 | C5 | 0.3° | 0.0° |
| C2 | N3 | C4 | H4 | 179.7° | 179.9° |
| N3 | C4 | C5 | H4 | 180.0° | 179.9° |
| N3 | C4 | C5 | H5 | 179.4° | 180.0° |
| H4 | C4 | C5 | H5 | 0.6° | 0.1° |
