S0V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | O2 | sing | 1.43Å | 1.42Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| O2 | C5 | sing | 1.43Å | 1.42Å | |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| C7 | N3 | sing | 1.47Å | 1.47Å | |
| N3 | C4 | sing | 1.47Å | 1.47Å | |
| N3 | C3 | sing | 1.35Å | 1.37Å | |
| C3 | C2 | sing | 1.47Å | 1.41Å | |
| C3 | O1 | doub | 1.22Å | 1.23Å | |
| N1 | C2 | sing | 1.33Å | 1.36Å | Aromatic |
| N1 | N2 | doub | 1.27Å | 1.34Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.36Å | Aromatic |
| C1 | S1 | sing | 1.72Å | 1.68Å | Aromatic |
| S1 | N2 | sing | 1.56Å | 1.68Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C6 | C7 | 112.3° | 109.0° |
| C6 | O2 | C5 | 109.9° | 113.9° |
| O2 | C6 | H5 | 108.8° | 109.5° |
| O2 | C6 | H6 | 108.8° | 109.5° |
| C6 | C7 | N3 | 110.6° | 108.4° |
| C7 | C6 | H5 | 108.8° | 110.0° |
| C7 | C6 | H6 | 108.8° | 109.2° |
| C6 | C7 | H7 | 109.2° | 109.7° |
| C6 | C7 | H8 | 109.2° | 109.7° |
| O2 | C5 | C4 | 111.6° | 109.2° |
| O2 | C5 | H3 | 108.9° | 109.5° |
| O2 | C5 | H4 | 108.9° | 109.6° |
| C5 | C4 | N3 | 110.1° | 108.3° |
| C5 | C4 | H1 | 109.3° | 109.7° |
| C5 | C4 | H2 | 109.3° | 109.7° |
| C4 | C5 | H3 | 108.9° | 109.5° |
| C4 | C5 | H4 | 109.0° | 109.5° |
| C7 | N3 | C4 | 113.3° | 118.0° |
| C7 | N3 | C3 | 126.5° | 121.0° |
| N3 | C7 | H7 | 109.2° | 109.4° |
| N3 | C7 | H8 | 109.2° | 110.0° |
| C4 | N3 | C3 | 120.2° | 121.0° |
| N3 | C4 | H1 | 109.3° | 109.7° |
| N3 | C4 | H2 | 109.3° | 109.7° |
| N3 | C3 | C2 | 121.0° | 120.0° |
| N3 | C3 | O1 | 121.5° | 120.0° |
| C2 | C3 | O1 | 117.4° | 120.0° |
| C3 | C2 | N1 | 123.3° | 124.1° |
| C3 | C2 | C1 | 126.1° | 124.2° |
| C2 | N1 | N2 | 114.9° | 118.3° |
| N1 | C2 | C1 | 110.5° | 111.7° |
| N1 | N2 | S1 | 110.3° | 109.9° |
| C2 | C1 | S1 | 112.1° | 104.0° |
| C2 | C1 | H9 | 123.9° | 128.0° |
| C1 | S1 | N2 | 91.2° | 96.2° |
| S1 | C1 | H9 | 124.0° | 128.0° |
| H1 | C4 | H2 | 109.5° | 109.7° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.6° |
| H7 | C7 | H8 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C6 | C7 | H5 | 120.4° | 120.1° |
| O2 | C6 | C7 | H6 | 120.4° | 119.6° |
| C6 | O2 | C5 | C4 | 61.0° | 63.0° |
| O2 | C6 | C7 | N3 | 53.4° | 52.7° |
| C6 | O2 | C5 | H3 | 59.3° | 177.1° |
| C6 | O2 | C5 | H4 | 178.7° | 57.0° |
| O2 | C6 | H5 | H6 | 118.7° | 120.2° |
| O2 | C6 | C7 | H7 | 66.8° | 172.0° |
| O2 | C6 | C7 | H8 | 173.5° | 67.4° |
| C7 | C6 | O2 | C5 | 59.5° | 63.1° |
| C6 | C7 | N3 | H7 | 120.2° | 119.5° |
| C6 | C7 | N3 | H8 | 120.2° | 119.9° |
| C6 | C7 | N3 | C4 | 49.2° | 50.6° |
| C6 | C7 | N3 | C3 | 133.5° | 129.2° |
| C7 | C6 | H5 | H6 | 118.7° | 120.1° |
| C6 | C7 | H7 | H8 | 119.5° | 120.5° |
| O2 | C5 | C4 | H3 | 120.3° | 119.9° |
| O2 | C5 | C4 | H4 | 120.3° | 120.0° |
| O2 | C5 | C4 | N3 | 56.3° | 52.3° |
| O2 | C5 | C4 | H1 | 176.4° | 67.4° |
| O2 | C5 | C4 | H2 | 63.8° | 172.0° |
| O2 | C5 | H3 | H4 | 119.0° | 120.2° |
| C5 | O2 | C6 | H5 | 179.9° | 57.3° |
| C5 | O2 | C6 | H6 | 60.9° | 177.5° |
| C5 | C4 | N3 | C7 | 50.6° | 50.3° |
| C5 | C4 | N3 | H1 | 120.1° | 119.7° |
| C5 | C4 | N3 | H2 | 120.1° | 119.7° |
| C5 | C4 | N3 | C3 | 131.9° | 129.5° |
| C5 | C4 | H1 | H2 | 119.7° | 120.6° |
| C4 | C5 | H3 | H4 | 119.1° | 120.1° |
| C7 | N3 | C4 | C3 | 177.5° | 179.8° |
| C7 | N3 | C3 | C2 | 8.0° | 7.5° |
| C7 | N3 | C3 | O1 | 175.1° | 172.4° |
| C7 | N3 | C4 | H1 | 170.7° | 69.4° |
| C7 | N3 | C4 | H2 | 69.5° | 170.0° |
| N3 | C7 | C6 | H5 | 173.8° | 67.4° |
| N3 | C7 | C6 | H6 | 67.1° | 172.3° |
| N3 | C7 | H7 | H8 | 119.5° | 120.7° |
| C4 | N3 | C3 | C2 | 169.1° | 172.7° |
| C4 | N3 | C3 | O1 | 7.8° | 7.3° |
| N3 | C4 | H1 | H2 | 119.7° | 120.5° |
| N3 | C4 | C5 | H3 | 64.0° | 172.2° |
| N3 | C4 | C5 | H4 | 176.6° | 67.7° |
| C4 | N3 | C7 | H7 | 71.0° | 170.1° |
| C4 | N3 | C7 | H8 | 169.4° | 69.4° |
| N3 | C3 | C2 | O1 | 177.1° | 180.0° |
| N3 | C3 | C2 | N1 | 138.5° | 7.6° |
| N3 | C3 | C2 | C1 | 45.3° | 172.3° |
| C3 | N3 | C4 | H1 | 11.8° | 110.8° |
| C3 | N3 | C4 | H2 | 108.0° | 9.8° |
| C3 | N3 | C7 | H7 | 106.3° | 9.7° |
| C3 | N3 | C7 | H8 | 13.3° | 110.9° |
| C3 | C2 | N1 | C1 | 176.7° | 180.0° |
| C3 | C2 | N1 | N2 | 171.0° | 180.0° |
| C3 | C2 | C1 | S1 | 177.7° | 180.0° |
| C3 | C2 | C1 | H9 | 2.4° | 0.1° |
| O1 | C3 | C2 | N1 | 44.4° | 172.4° |
| O1 | C3 | C2 | C1 | 131.8° | 7.6° |
| N1 | C2 | C1 | S1 | 1.1° | 0.0° |
| C2 | N1 | N2 | S1 | 9.7° | 0.0° |
| N1 | C2 | C1 | H9 | 179.0° | 179.9° |
| N2 | N1 | C2 | C1 | 5.7° | 0.0° |
| N1 | N2 | S1 | C1 | 8.5° | 0.0° |
| C2 | C1 | S1 | H9 | 180.0° | 179.9° |
| C2 | C1 | S1 | N2 | 5.5° | 0.0° |
| N2 | S1 | C1 | H9 | 174.5° | 179.9° |
| H1 | C4 | C5 | H3 | 56.1° | 52.5° |
| H1 | C4 | C5 | H4 | 63.3° | 172.6° |
| H2 | C4 | C5 | H3 | 175.9° | 68.1° |
| H2 | C4 | C5 | H4 | 56.5° | 52.0° |
| H5 | C6 | C7 | H7 | 53.6° | 51.9° |
| H5 | C6 | C7 | H8 | 66.0° | 172.5° |
| H6 | C6 | C7 | H7 | 172.8° | 68.4° |
| H6 | C6 | C7 | H8 | 53.1° | 52.2° |
