E4I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | doub | 1.31Å | 1.32Å | Aromatic |
| C1 | N | sing | 1.35Å | 1.35Å | Aromatic |
| O1 | S | doub | 1.42Å | 1.44Å | |
| N1 | C2 | sing | 1.34Å | 1.42Å | Aromatic |
| C | N | sing | 1.46Å | 1.47Å | |
| N | C3 | sing | 1.37Å | 1.37Å | Aromatic |
| C2 | C3 | doub | 1.35Å | 1.36Å | Aromatic |
| C2 | S | sing | 1.76Å | 1.68Å | |
| O | S | doub | 1.42Å | 1.42Å | |
| S | N2 | sing | 1.66Å | 1.58Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | N | 112.2° | 108.7° |
| C1 | N1 | C2 | 105.1° | 109.2° |
| N1 | C1 | H3 | 123.9° | 125.7° |
| C1 | N | C | 126.8° | 126.4° |
| C1 | N | C3 | 106.9° | 107.2° |
| N | C1 | H3 | 123.9° | 125.6° |
| O1 | S | C2 | 106.6° | 106.4° |
| O1 | S | O | 120.4° | 123.1° |
| O1 | S | N2 | 107.7° | 106.4° |
| N1 | C2 | C3 | 107.9° | 108.1° |
| N1 | C2 | S | 119.8° | 125.9° |
| C | N | C3 | 126.1° | 126.4° |
| N | C | H2 | 109.5° | 109.4° |
| N | C | H | 109.5° | 109.5° |
| N | C | H1 | 109.5° | 109.5° |
| N | C3 | C2 | 107.7° | 106.8° |
| N | C3 | H4 | 126.1° | 126.6° |
| C3 | C2 | S | 132.1° | 126.0° |
| C2 | C3 | H4 | 126.1° | 126.6° |
| C2 | S | O | 106.1° | 106.4° |
| C2 | S | N2 | 106.3° | 107.2° |
| O | S | N2 | 109.0° | 106.4° |
| S | N2 | H6 | 109.5° | 120.0° |
| S | N2 | H5 | 109.4° | 120.0° |
| H2 | C | H | 109.5° | 109.5° |
| H2 | C | H1 | 109.4° | 109.4° |
| H | C | H1 | 109.4° | 109.5° |
| H6 | N2 | H5 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | N | H3 | 180.0° | 179.8° |
| N1 | C1 | N | C | 172.3° | 180.0° |
| N1 | C1 | N | C3 | 2.0° | 0.1° |
| C1 | N1 | C2 | C3 | 1.8° | 0.0° |
| C1 | N1 | C2 | S | 173.5° | 180.0° |
| N | C1 | N1 | C2 | 0.2° | 0.1° |
| C1 | N | C | C3 | 173.2° | 179.9° |
| C1 | N | C3 | C2 | 3.1° | 0.1° |
| C1 | N | C3 | H4 | 176.9° | 180.0° |
| C1 | N | C | H2 | 180.0° | 89.9° |
| C1 | N | C | H | 60.0° | 150.0° |
| C1 | N | C | H1 | 60.0° | 30.0° |
| O1 | S | C2 | N1 | 111.7° | 143.5° |
| O1 | S | C2 | C3 | 62.3° | 36.5° |
| O1 | S | C2 | O | 129.4° | 132.9° |
| O1 | S | C2 | N2 | 114.6° | 113.5° |
| O1 | S | O | N2 | 125.1° | 122.9° |
| O1 | S | N2 | H6 | 180.0° | 36.5° |
| O1 | S | N2 | H5 | 60.0° | 143.6° |
| N1 | C2 | C3 | N | 3.0° | 0.0° |
| N1 | C2 | C3 | S | 174.5° | 179.9° |
| N1 | C2 | S | O | 17.7° | 83.6° |
| N1 | C2 | S | N2 | 133.7° | 29.9° |
| C2 | N1 | C1 | H3 | 179.8° | 179.8° |
| N1 | C2 | C3 | H4 | 177.0° | 179.9° |
| C | N | C3 | C2 | 171.2° | 180.0° |
| C | N | C1 | H3 | 7.8° | 0.2° |
| C | N | C3 | H4 | 8.7° | 0.1° |
| N | C | H2 | H | 120.0° | 120.1° |
| N | C | H2 | H1 | 120.0° | 120.0° |
| N | C | H | H1 | 120.0° | 120.0° |
| N | C3 | C2 | H4 | 180.0° | 179.9° |
| N | C3 | C2 | S | 171.5° | 179.9° |
| C3 | N | C1 | H3 | 177.9° | 179.7° |
| C3 | N | C | H2 | 6.8° | 90.0° |
| C3 | N | C | H | 126.8° | 30.1° |
| C3 | N | C | H1 | 113.2° | 150.1° |
| C3 | C2 | S | O | 168.3° | 96.5° |
| C3 | C2 | S | N2 | 52.3° | 150.0° |
| C2 | S | O | N2 | 114.0° | 114.1° |
| S | C2 | C3 | H4 | 8.5° | 0.0° |
| C2 | S | N2 | H6 | 66.1° | 150.0° |
| C2 | S | N2 | H5 | 53.9° | 30.0° |
| O | S | N2 | H6 | 47.8° | 96.4° |
| O | S | N2 | H5 | 167.8° | 83.6° |
| S | N2 | H6 | H5 | 120.0° | 180.0° |
| H2 | C | H | H1 | 119.9° | 120.0° |
