DE5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | sing | 1.32Å | 1.36Å | Aromatic |
| C2 | C1 | doub | 1.34Å | 1.35Å | Aromatic |
| N1 | C3 | doub | 1.30Å | 1.34Å | Aromatic |
| C1 | S1 | sing | 1.76Å | 1.68Å | Aromatic |
| C3 | N2 | sing | 1.39Å | 1.35Å | |
| C3 | S1 | sing | 1.71Å | 1.70Å | Aromatic |
| N2 | C4 | sing | 1.35Å | 1.38Å | |
| C4 | C5 | sing | 1.51Å | 1.57Å | |
| C4 | O1 | doub | 1.21Å | 1.25Å | |
| C5 | N3 | sing | 1.47Å | 1.50Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| N3 | H4 | sing | 1.01Å | 1.00Å | |
| N3 | H5 | sing | 1.01Å | 1.00Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | C1 | 114.0° | 114.6° |
| C2 | N1 | C3 | 114.9° | 116.9° |
| N1 | C2 | H7 | 123.0° | 122.7° |
| C2 | C1 | S1 | 108.9° | 108.0° |
| C1 | C2 | H7 | 123.0° | 122.7° |
| C2 | C1 | H8 | 125.6° | 126.0° |
| N1 | C3 | N2 | 123.9° | 125.0° |
| N1 | C3 | S1 | 108.0° | 110.1° |
| C1 | S1 | C3 | 94.2° | 90.4° |
| S1 | C1 | H8 | 125.5° | 126.0° |
| N2 | C3 | S1 | 128.1° | 124.9° |
| C3 | N2 | C4 | 120.5° | 120.0° |
| C3 | N2 | H3 | 119.7° | 120.0° |
| N2 | C4 | C5 | 113.1° | 120.0° |
| N2 | C4 | O1 | 125.1° | 120.0° |
| C4 | N2 | H3 | 119.7° | 120.0° |
| C5 | C4 | O1 | 121.7° | 120.0° |
| C4 | C5 | N3 | 113.3° | 109.5° |
| C4 | C5 | H1 | 108.5° | 109.5° |
| C4 | C5 | H2 | 108.5° | 109.4° |
| N3 | C5 | H1 | 108.5° | 109.5° |
| N3 | C5 | H2 | 108.5° | 109.5° |
| C5 | N3 | H4 | 109.5° | 111.0° |
| C5 | N3 | H5 | 109.5° | 111.0° |
| H1 | C5 | H2 | 109.5° | 109.5° |
| H4 | N3 | H5 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C1 | H7 | 180.0° | 180.0° |
| N1 | C2 | C1 | S1 | 1.1° | 0.0° |
| C2 | N1 | C3 | N2 | 179.7° | 179.9° |
| C2 | N1 | C3 | S1 | 0.2° | 0.0° |
| N1 | C2 | C1 | H8 | 178.8° | 180.0° |
| C1 | C2 | N1 | C3 | 0.6° | 0.0° |
| C2 | C1 | S1 | H8 | 180.0° | 180.0° |
| C2 | C1 | S1 | C3 | 1.1° | 0.0° |
| N1 | C3 | S1 | C1 | 0.7° | 0.0° |
| N1 | C3 | N2 | S1 | 179.4° | 179.9° |
| N1 | C3 | N2 | C4 | 168.8° | 180.0° |
| N1 | C3 | N2 | H3 | 11.2° | 0.0° |
| C3 | N1 | C2 | H7 | 179.4° | 180.0° |
| C1 | S1 | C3 | N2 | 179.8° | 180.0° |
| S1 | C1 | C2 | H7 | 178.9° | 180.0° |
| C3 | N2 | C4 | H3 | 180.0° | 180.0° |
| C3 | N2 | C4 | C5 | 177.5° | 179.9° |
| C3 | N2 | C4 | O1 | 1.1° | 0.3° |
| S1 | C3 | N2 | C4 | 11.8° | 0.1° |
| S1 | C3 | N2 | H3 | 168.2° | 179.9° |
| C3 | S1 | C1 | H8 | 178.9° | 180.0° |
| N2 | C4 | C5 | O1 | 176.5° | 179.7° |
| N2 | C4 | C5 | N3 | 165.0° | 179.7° |
| N2 | C4 | C5 | H1 | 44.5° | 59.7° |
| N2 | C4 | C5 | H2 | 74.4° | 60.3° |
| C4 | C5 | N3 | H1 | 120.6° | 120.0° |
| C4 | C5 | N3 | H2 | 120.6° | 120.0° |
| C4 | C5 | H1 | H2 | 118.3° | 120.0° |
| C5 | C4 | N2 | H3 | 2.4° | 0.0° |
| C4 | C5 | N3 | H4 | 180.0° | 56.1° |
| C4 | C5 | N3 | H5 | 60.0° | 180.0° |
| O1 | C4 | C5 | N3 | 11.5° | 0.1° |
| O1 | C4 | C5 | H1 | 132.0° | 120.0° |
| O1 | C4 | C5 | H2 | 109.1° | 120.1° |
| O1 | C4 | N2 | H3 | 178.8° | 179.7° |
| N3 | C5 | H1 | H2 | 118.2° | 120.0° |
| C5 | N3 | H4 | H5 | 120.0° | 124.0° |
| H1 | C5 | N3 | H4 | 59.4° | 64.0° |
| H1 | C5 | N3 | H5 | 179.4° | 60.0° |
| H2 | C5 | N3 | H4 | 59.4° | 176.0° |
| H2 | C5 | N3 | H5 | 60.6° | 60.0° |
| H7 | C2 | C1 | H8 | 1.1° | 0.0° |
