3C1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | S1 | doub | 1.42Å | 1.45Å | |
| S1 | N2 | sing | 1.67Å | 1.67Å | |
| S1 | O1 | doub | 1.42Å | 1.45Å | |
| S1 | C4 | sing | 1.77Å | 1.74Å | |
| N2 | C5 | sing | 1.48Å | 1.44Å | |
| C1 | C4 | doub | 1.37Å | 1.38Å | Aromatic |
| C1 | N1 | sing | 1.32Å | 1.35Å | Aromatic |
| C4 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N3 | sing | 1.46Å | 1.45Å | |
| N1 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| C6 | N3 | sing | 1.38Å | 1.38Å | |
| C6 | C3 | doub | 1.40Å | 1.41Å | Aromatic |
| N3 | C7 | sing | 1.47Å | 1.47Å | |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | S1 | N2 | 107.2° | 106.9° |
| O2 | S1 | O1 | 122.9° | 123.6° |
| O2 | S1 | C4 | 109.6° | 107.0° |
| N2 | S1 | O1 | 106.8° | 107.0° |
| N2 | S1 | C4 | 101.1° | 103.7° |
| S1 | N2 | C5 | 112.2° | 114.7° |
| S1 | N2 | H3 | 108.8° | 122.6° |
| O1 | S1 | C4 | 107.2° | 106.9° |
| S1 | C4 | C1 | 119.1° | 120.1° |
| S1 | C4 | C6 | 119.7° | 119.6° |
| N2 | C5 | N3 | 110.4° | 109.5° |
| C5 | N2 | H3 | 108.8° | 122.6° |
| N2 | C5 | H5 | 109.3° | 109.4° |
| N2 | C5 | H6 | 109.2° | 109.5° |
| C4 | C1 | N1 | 122.5° | 120.6° |
| C1 | C4 | C6 | 121.2° | 120.3° |
| C4 | C1 | H1 | 118.7° | 119.7° |
| C1 | N1 | C2 | 117.5° | 121.4° |
| N1 | C1 | H1 | 118.8° | 119.7° |
| C4 | C6 | N3 | 122.7° | 124.3° |
| C4 | C6 | C3 | 115.5° | 117.1° |
| C5 | N3 | C6 | 122.1° | 117.1° |
| C5 | N3 | C7 | 116.4° | 111.0° |
| N3 | C5 | H5 | 109.2° | 109.5° |
| N3 | C5 | H6 | 109.2° | 109.5° |
| N1 | C2 | C3 | 122.5° | 121.3° |
| N1 | C2 | H2 | 118.7° | 119.4° |
| N3 | C6 | C3 | 121.8° | 118.6° |
| C6 | N3 | C7 | 120.7° | 111.0° |
| C6 | C3 | C2 | 120.7° | 119.3° |
| C6 | C3 | H4 | 119.6° | 120.4° |
| N3 | C7 | C8 | 111.8° | 109.5° |
| N3 | C7 | H7 | 108.9° | 109.4° |
| N3 | C7 | H8 | 108.9° | 109.4° |
| C3 | C2 | H2 | 118.7° | 119.4° |
| C2 | C3 | H4 | 119.6° | 120.3° |
| C8 | C7 | H7 | 108.9° | 109.5° |
| C8 | C7 | H8 | 108.9° | 109.5° |
| C7 | C8 | H9 | 109.5° | 109.4° |
| C7 | C8 | H10 | 109.5° | 109.5° |
| C7 | C8 | H11 | 109.5° | 109.5° |
| H5 | C5 | H6 | 109.4° | 109.4° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.5° | 109.5° |
| H9 | C8 | H11 | 109.5° | 109.4° |
| H10 | C8 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | S1 | N2 | O1 | 133.4° | 134.3° |
| O2 | S1 | N2 | C4 | 114.7° | 112.8° |
| O2 | S1 | O1 | C4 | 128.1° | 124.7° |
| O2 | S1 | N2 | C5 | 168.0° | 149.3° |
| O2 | S1 | C4 | C1 | 46.0° | 61.2° |
| O2 | S1 | C4 | C6 | 134.0° | 119.9° |
| O2 | S1 | N2 | H3 | 71.6° | 30.6° |
| N2 | S1 | O1 | C4 | 107.7° | 110.6° |
| S1 | N2 | C5 | H3 | 120.4° | 179.9° |
| N2 | S1 | C4 | C1 | 158.9° | 174.1° |
| N2 | S1 | C4 | C6 | 21.1° | 7.1° |
| S1 | N2 | C5 | N3 | 65.6° | 63.0° |
| S1 | N2 | C5 | H5 | 54.5° | 57.0° |
| S1 | N2 | C5 | H6 | 174.2° | 176.9° |
| O1 | S1 | N2 | C5 | 58.6° | 76.4° |
| O1 | S1 | C4 | C1 | 89.5° | 73.1° |
| O1 | S1 | C4 | C6 | 90.5° | 105.8° |
| O1 | S1 | N2 | H3 | 61.8° | 103.7° |
| C4 | S1 | N2 | C5 | 53.3° | 36.5° |
| S1 | C4 | C1 | C6 | 180.0° | 178.8° |
| S1 | C4 | C1 | N1 | 179.9° | 177.7° |
| S1 | C4 | C6 | N3 | 0.1° | 3.6° |
| S1 | C4 | C6 | C3 | 179.8° | 177.2° |
| S1 | C4 | C1 | H1 | 0.1° | 2.0° |
| C4 | S1 | N2 | H3 | 173.7° | 143.5° |
| N2 | C5 | N3 | H5 | 120.2° | 120.0° |
| N2 | C5 | N3 | H6 | 120.1° | 120.1° |
| N2 | C5 | N3 | C6 | 41.1° | 58.7° |
| N2 | C5 | N3 | C7 | 148.5° | 172.4° |
| N2 | C5 | H5 | H6 | 119.6° | 120.0° |
| C4 | C1 | N1 | H1 | 180.0° | 179.6° |
| C4 | C1 | N1 | C2 | 0.1° | 0.0° |
| C1 | C4 | C6 | N3 | 179.9° | 177.6° |
| C1 | C4 | C6 | C3 | 0.2° | 1.7° |
| N1 | C1 | C4 | C6 | 0.2° | 1.2° |
| C1 | N1 | C2 | C3 | 0.1° | 0.5° |
| C1 | N1 | C2 | H2 | 180.0° | 179.4° |
| C4 | C6 | N3 | C5 | 7.8° | 29.2° |
| C4 | C6 | N3 | C3 | 179.9° | 179.2° |
| C4 | C6 | N3 | C7 | 177.7° | 158.0° |
| C4 | C6 | C3 | C2 | 0.2° | 1.1° |
| C6 | C4 | C1 | H1 | 179.9° | 179.2° |
| C4 | C6 | C3 | H4 | 179.8° | 179.0° |
| C5 | N3 | C6 | C7 | 170.0° | 128.9° |
| C5 | N3 | C6 | C3 | 172.1° | 151.6° |
| C5 | N3 | C7 | C8 | 108.0° | 66.2° |
| N3 | C5 | N2 | H3 | 173.9° | 116.9° |
| N3 | C5 | H5 | H6 | 119.6° | 120.0° |
| C5 | N3 | C7 | H7 | 131.7° | 53.9° |
| C5 | N3 | C7 | H8 | 12.4° | 173.8° |
| N1 | C2 | C3 | C6 | 0.2° | 0.0° |
| N1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C2 | N1 | C1 | H1 | 180.0° | 179.7° |
| N1 | C2 | C3 | H4 | 179.9° | 179.9° |
| N3 | C6 | C3 | C2 | 179.9° | 178.2° |
| C6 | N3 | C7 | C8 | 81.5° | 65.9° |
| N3 | C6 | C3 | H4 | 0.1° | 1.7° |
| C6 | N3 | C5 | H5 | 79.1° | 61.3° |
| C6 | N3 | C5 | H6 | 161.3° | 178.8° |
| C6 | N3 | C7 | H7 | 38.8° | 174.1° |
| C6 | N3 | C7 | H8 | 158.2° | 54.1° |
| C3 | C6 | N3 | C7 | 2.1° | 22.7° |
| C6 | C3 | C2 | H4 | 180.0° | 179.9° |
| C6 | C3 | C2 | H2 | 179.9° | 179.9° |
| N3 | C7 | C8 | H7 | 120.3° | 120.0° |
| N3 | C7 | C8 | H8 | 120.3° | 119.9° |
| C7 | N3 | C5 | H5 | 91.3° | 67.6° |
| C7 | N3 | C5 | H6 | 28.4° | 52.3° |
| N3 | C7 | H7 | H8 | 119.0° | 119.9° |
| N3 | C7 | C8 | H9 | 180.0° | 180.0° |
| N3 | C7 | C8 | H10 | 60.0° | 60.0° |
| N3 | C7 | C8 | H11 | 60.0° | 60.0° |
| C8 | C7 | H7 | H8 | 118.9° | 120.1° |
| C7 | C8 | H9 | H10 | 120.0° | 120.1° |
| C7 | C8 | H9 | H11 | 120.0° | 120.0° |
| C7 | C8 | H10 | H11 | 120.0° | 120.0° |
| H2 | C2 | C3 | H4 | 0.1° | 0.1° |
| H3 | N2 | C5 | H5 | 65.9° | 123.1° |
| H3 | N2 | C5 | H6 | 53.8° | 3.2° |
| H7 | C7 | C8 | H9 | 59.7° | 60.0° |
| H7 | C7 | C8 | H10 | 179.7° | 179.9° |
| H7 | C7 | C8 | H11 | 60.3° | 60.0° |
| H8 | C7 | C8 | H9 | 59.6° | 60.1° |
| H8 | C7 | C8 | H10 | 60.3° | 60.0° |
| H8 | C7 | C8 | H11 | 179.7° | 180.0° |
| H9 | C8 | H10 | H11 | 120.0° | 120.0° |
