329
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.46Å | Aromatic |
| C1 | C7 | doub | 1.34Å | 1.33Å | Aromatic |
| C2 | O1 | sing | 1.37Å | 1.40Å | |
| C2 | C6 | doub | 1.37Å | 1.36Å | Aromatic |
| O1 | C3 | sing | 1.42Å | 1.46Å | |
| C3 | C4 | sing | 1.53Å | 1.56Å | |
| C3 | C8 | sing | 1.53Å | 1.58Å | |
| N1 | C5 | doub | 1.32Å | 1.33Å | |
| N1 | C8 | sing | 1.46Å | 1.47Å | |
| C5 | N2 | sing | 1.38Å | 1.32Å | |
| C5 | C6 | sing | 1.47Å | 1.47Å | |
| C6 | S1 | sing | 1.75Å | 1.75Å | Aromatic |
| S1 | C7 | sing | 1.71Å | 1.80Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C4 | H4B | sing | 1.09Å | 1.10Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N2 | HN2A | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C7 | 110.9° | 115.4° |
| C1 | C2 | O1 | 118.8° | 126.5° |
| C1 | C2 | C6 | 114.1° | 112.1° |
| C2 | C1 | H1 | 124.6° | 122.3° |
| C1 | C7 | S1 | 113.5° | 111.1° |
| C7 | C1 | H1 | 124.6° | 122.2° |
| C1 | C7 | H7 | 123.2° | 124.5° |
| O1 | C2 | C6 | 127.0° | 121.4° |
| C2 | O1 | C3 | 123.7° | 116.8° |
| C2 | C6 | C5 | 126.7° | 121.9° |
| C2 | C6 | S1 | 111.9° | 109.9° |
| O1 | C3 | C4 | 109.6° | 109.2° |
| O1 | C3 | C8 | 116.9° | 110.6° |
| O1 | C3 | H3 | 103.3° | 109.2° |
| C4 | C3 | C8 | 106.7° | 109.3° |
| C4 | C3 | H3 | 114.2° | 109.3° |
| C3 | C4 | H4 | 109.5° | 109.5° |
| C3 | C4 | H4A | 109.5° | 109.5° |
| C3 | C4 | H4B | 109.5° | 109.5° |
| C3 | C8 | N1 | 116.8° | 113.6° |
| C8 | C3 | H3 | 106.4° | 109.2° |
| C3 | C8 | H8 | 107.1° | 108.6° |
| C3 | C8 | H8A | 105.4° | 108.7° |
| C5 | N1 | C8 | 119.0° | 119.2° |
| N1 | C5 | N2 | 118.5° | 121.2° |
| N1 | C5 | C6 | 125.8° | 117.6° |
| N1 | C8 | H8 | 107.1° | 108.7° |
| N1 | C8 | H8A | 105.4° | 108.7° |
| N2 | C5 | C6 | 115.7° | 121.2° |
| C5 | N2 | HN2 | 110.4° | 120.0° |
| C5 | N2 | HN2A | 124.8° | 120.0° |
| C5 | C6 | S1 | 121.4° | 128.3° |
| C6 | S1 | C7 | 89.5° | 91.5° |
| S1 | C7 | H7 | 123.2° | 124.5° |
| H4 | C4 | H4A | 109.5° | 109.5° |
| H4 | C4 | H4B | 109.5° | 109.4° |
| H4A | C4 | H4B | 109.5° | 109.5° |
| HN2 | N2 | HN2A | 124.8° | 120.0° |
| H8 | C8 | H8A | 115.4° | 108.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C7 | H1 | 180.0° | 179.7° |
| C1 | C2 | O1 | C6 | 179.9° | 178.7° |
| C1 | C2 | O1 | C3 | 141.0° | 109.4° |
| C1 | C2 | C6 | C5 | 179.6° | 178.6° |
| C1 | C2 | C6 | S1 | 0.4° | 1.1° |
| C2 | C1 | C7 | S1 | 0.1° | 0.3° |
| C2 | C1 | C7 | H7 | 179.9° | 179.7° |
| C7 | C1 | C2 | O1 | 179.7° | 177.9° |
| C7 | C1 | C2 | C6 | 0.2° | 0.9° |
| C1 | C7 | S1 | C6 | 0.3° | 0.3° |
| C1 | C7 | S1 | H7 | 180.0° | 180.0° |
| C2 | O1 | C3 | C4 | 127.5° | 78.3° |
| C2 | O1 | C3 | C8 | 6.0° | 42.0° |
| O1 | C2 | C6 | C5 | 0.5° | 2.5° |
| O1 | C2 | C6 | S1 | 179.5° | 177.8° |
| O1 | C2 | C1 | H1 | 0.3° | 1.7° |
| C2 | O1 | C3 | H3 | 110.4° | 162.3° |
| C6 | C2 | O1 | C3 | 39.1° | 69.3° |
| C2 | C6 | C5 | N1 | 38.3° | 45.5° |
| C2 | C6 | C5 | N2 | 141.7° | 134.6° |
| C2 | C6 | C5 | S1 | 179.9° | 179.6° |
| C2 | C6 | S1 | C7 | 0.4° | 0.8° |
| C6 | C2 | C1 | H1 | 179.8° | 179.4° |
| O1 | C3 | C4 | C8 | 127.5° | 121.1° |
| O1 | C3 | C4 | H3 | 115.3° | 119.4° |
| O1 | C3 | C8 | H3 | 114.7° | 120.3° |
| O1 | C3 | C8 | N1 | 58.7° | 45.2° |
| O1 | C3 | C4 | H4 | 107.3° | 60.0° |
| O1 | C3 | C4 | H4A | 12.7° | 180.0° |
| O1 | C3 | C4 | H4B | 132.7° | 60.0° |
| O1 | C3 | C8 | H8 | 61.4° | 166.3° |
| O1 | C3 | C8 | H8A | 175.3° | 75.9° |
| C4 | C3 | C8 | H3 | 122.3° | 119.5° |
| C4 | C3 | C8 | N1 | 64.3° | 165.4° |
| C3 | C4 | H4 | H4A | 120.0° | 120.0° |
| C3 | C4 | H4 | H4B | 120.0° | 120.0° |
| C3 | C4 | H4A | H4B | 120.0° | 120.0° |
| C4 | C3 | C8 | H8 | 175.6° | 73.5° |
| C4 | C3 | C8 | H8A | 52.3° | 44.4° |
| C3 | C8 | N1 | C5 | 62.3° | 77.7° |
| C3 | C8 | N1 | H8 | 120.0° | 121.1° |
| C3 | C8 | N1 | H8A | 116.6° | 121.1° |
| C8 | C3 | C4 | H4 | 125.2° | 61.1° |
| C8 | C3 | C4 | H4A | 114.8° | 58.9° |
| C8 | C3 | C4 | H4B | 5.3° | 178.9° |
| C3 | C8 | H8 | H8A | 117.0° | 118.0° |
| N1 | C5 | N2 | C6 | 180.0° | 179.9° |
| N1 | C5 | C6 | S1 | 141.8° | 135.0° |
| N1 | C5 | N2 | HN2 | 180.0° | 0.0° |
| N1 | C5 | N2 | HN2A | 0.0° | 179.9° |
| C5 | N1 | C8 | H8 | 57.8° | 161.2° |
| C5 | N1 | C8 | H8A | 178.9° | 43.4° |
| C8 | N1 | C5 | N2 | 179.8° | 171.0° |
| C8 | N1 | C5 | C6 | 0.2° | 8.9° |
| N1 | C8 | C3 | H3 | 173.4° | 75.1° |
| N1 | C8 | H8 | H8A | 117.0° | 118.0° |
| N2 | C5 | C6 | S1 | 38.2° | 44.9° |
| C5 | N2 | HN2 | HN2A | 180.0° | 180.0° |
| C5 | C6 | S1 | C7 | 179.6° | 178.8° |
| C6 | C5 | N2 | HN2 | 0.0° | 179.9° |
| C6 | C5 | N2 | HN2A | 180.0° | 0.0° |
| C6 | S1 | C7 | H7 | 179.7° | 179.7° |
| S1 | C7 | C1 | H1 | 179.9° | 179.9° |
| H1 | C1 | C7 | H7 | 0.1° | 0.1° |
| H3 | C3 | C4 | H4 | 8.0° | 179.4° |
| H3 | C3 | C4 | H4A | 128.0° | 60.6° |
| H3 | C3 | C4 | H4B | 112.0° | 59.4° |
| H3 | C3 | C8 | H8 | 53.4° | 46.0° |
| H3 | C3 | C8 | H8A | 70.0° | 163.9° |
| H4 | C4 | H4A | H4B | 120.0° | 119.9° |
