S8A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C9 | doub | 1.39Å | 1.37Å | Aromatic |
| C1 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C5 | sing | 1.37Å | 1.39Å | Aromatic |
| O5 | S1 | doub | 1.42Å | 1.41Å | |
| C8 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | S1 | sing | 1.77Å | 1.74Å | |
| C5 | C3 | doub | 1.40Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.39Å | Aromatic |
| S1 | O1 | doub | 1.42Å | 1.42Å | |
| S1 | N1 | sing | 1.67Å | 1.66Å | |
| C3 | C7 | sing | 1.47Å | 1.47Å | |
| O3 | C6 | doub | 1.21Å | 1.22Å | |
| N1 | C7 | sing | 1.34Å | 1.39Å | |
| N1 | C4 | sing | 1.47Å | 1.45Å | |
| C7 | O4 | doub | 1.22Å | 1.19Å | |
| C6 | O2 | sing | 1.34Å | 1.29Å | |
| C6 | C4 | sing | 1.51Å | 1.49Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| O2 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C1 | C8 | 122.5° | 119.5° |
| C1 | C9 | C5 | 116.2° | 119.8° |
| C9 | C1 | H3 | 118.7° | 120.3° |
| C1 | C9 | H4 | 121.9° | 120.1° |
| C1 | C8 | C2 | 120.9° | 120.9° |
| C1 | C8 | H2 | 119.5° | 119.5° |
| C8 | C1 | H3 | 118.8° | 120.2° |
| C9 | C5 | S1 | 127.3° | 134.2° |
| C9 | C5 | C3 | 122.4° | 122.0° |
| C5 | C9 | H4 | 121.9° | 120.1° |
| O5 | S1 | C5 | 113.6° | 107.5° |
| O5 | S1 | O1 | 116.1° | 124.1° |
| O5 | S1 | N1 | 109.8° | 107.5° |
| C8 | C2 | C3 | 117.8° | 120.3° |
| C8 | C2 | H1 | 121.1° | 119.9° |
| C2 | C8 | H2 | 119.6° | 119.5° |
| S1 | C5 | C3 | 110.3° | 103.8° |
| C5 | S1 | O1 | 112.8° | 107.5° |
| C5 | S1 | N1 | 92.3° | 99.9° |
| C5 | C3 | C2 | 120.2° | 117.5° |
| C5 | C3 | C7 | 113.8° | 112.4° |
| C2 | C3 | C7 | 126.0° | 130.0° |
| C3 | C2 | H1 | 121.1° | 119.8° |
| O1 | S1 | N1 | 109.6° | 107.7° |
| S1 | N1 | C7 | 115.8° | 105.9° |
| S1 | N1 | C4 | 116.0° | 127.1° |
| C3 | C7 | N1 | 107.7° | 118.0° |
| C3 | C7 | O4 | 128.7° | 121.0° |
| O3 | C6 | O2 | 125.0° | 120.0° |
| O3 | C6 | C4 | 125.2° | 120.0° |
| C7 | N1 | C4 | 128.0° | 127.1° |
| N1 | C7 | O4 | 123.6° | 121.0° |
| N1 | C4 | C6 | 113.8° | 109.4° |
| N1 | C4 | H5 | 108.4° | 109.5° |
| N1 | C4 | H6 | 108.4° | 109.4° |
| O2 | C6 | C4 | 109.7° | 120.0° |
| C6 | O2 | H7 | 109.5° | 117.0° |
| C6 | C4 | H5 | 108.4° | 109.4° |
| C6 | C4 | H6 | 108.4° | 109.5° |
| H5 | C4 | H6 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C1 | C8 | H3 | 180.0° | 179.9° |
| C1 | C9 | C5 | H4 | 180.0° | 180.0° |
| C9 | C1 | C8 | C2 | 1.6° | 0.1° |
| C1 | C9 | C5 | S1 | 179.3° | 180.0° |
| C1 | C9 | C5 | C3 | 0.7° | 0.0° |
| C9 | C1 | C8 | H2 | 178.4° | 179.9° |
| C8 | C1 | C9 | C5 | 1.1° | 0.1° |
| C1 | C8 | C2 | H2 | 180.0° | 180.0° |
| C1 | C8 | C2 | C3 | 0.2° | 0.1° |
| C1 | C8 | C2 | H1 | 179.8° | 180.0° |
| C8 | C1 | C9 | H4 | 178.9° | 179.9° |
| C9 | C5 | S1 | O5 | 70.6° | 67.8° |
| C9 | C5 | S1 | C3 | 180.0° | 180.0° |
| C9 | C5 | C3 | C2 | 2.0° | 0.0° |
| C9 | C5 | S1 | O1 | 64.1° | 67.9° |
| C9 | C5 | S1 | N1 | 176.5° | 179.8° |
| C9 | C5 | C3 | C7 | 176.6° | 180.0° |
| C5 | C9 | C1 | H3 | 178.9° | 180.0° |
| O5 | S1 | C5 | O1 | 134.7° | 135.8° |
| O5 | S1 | C5 | N1 | 112.8° | 112.0° |
| O5 | S1 | C5 | C3 | 109.4° | 112.2° |
| O5 | S1 | O1 | N1 | 125.1° | 126.7° |
| O5 | S1 | N1 | C7 | 113.4° | 112.4° |
| O5 | S1 | N1 | C4 | 71.2° | 68.0° |
| C8 | C2 | C3 | C5 | 1.5° | 0.1° |
| C8 | C2 | C3 | H1 | 180.0° | 179.9° |
| C8 | C2 | C3 | C7 | 176.9° | 179.9° |
| C2 | C8 | C1 | H3 | 178.4° | 180.0° |
| S1 | C5 | C3 | C2 | 178.0° | 180.0° |
| C5 | S1 | O1 | N1 | 101.3° | 106.8° |
| S1 | C5 | C3 | C7 | 3.4° | 0.0° |
| C5 | S1 | N1 | C7 | 2.7° | 0.3° |
| C5 | S1 | N1 | C4 | 172.7° | 180.0° |
| S1 | C5 | C9 | H4 | 0.7° | 0.0° |
| C5 | C3 | C2 | C7 | 178.4° | 180.0° |
| C3 | C5 | S1 | O1 | 115.9° | 112.0° |
| C3 | C5 | S1 | N1 | 3.4° | 0.2° |
| C5 | C3 | C7 | N1 | 1.5° | 0.3° |
| C5 | C3 | C7 | O4 | 179.6° | 180.0° |
| C5 | C3 | C2 | H1 | 178.5° | 180.0° |
| C3 | C5 | C9 | H4 | 179.3° | 180.0° |
| C2 | C3 | C7 | N1 | 180.0° | 179.7° |
| C2 | C3 | C7 | O4 | 1.2° | 0.0° |
| C3 | C2 | C8 | H2 | 179.8° | 179.9° |
| O1 | S1 | N1 | C7 | 117.9° | 111.8° |
| O1 | S1 | N1 | C4 | 57.5° | 67.9° |
| S1 | N1 | C7 | C3 | 1.2° | 0.4° |
| S1 | N1 | C7 | C4 | 174.8° | 179.6° |
| S1 | N1 | C7 | O4 | 177.7° | 179.9° |
| S1 | N1 | C4 | C6 | 99.2° | 95.0° |
| S1 | N1 | C4 | H5 | 140.2° | 145.0° |
| S1 | N1 | C4 | H6 | 21.5° | 24.9° |
| C3 | C7 | N1 | O4 | 178.9° | 179.7° |
| C3 | C7 | N1 | C4 | 173.6° | 180.0° |
| C7 | C3 | C2 | H1 | 3.1° | 0.0° |
| O3 | C6 | C4 | N1 | 30.3° | 0.0° |
| O3 | C6 | O2 | C4 | 179.9° | 180.0° |
| O3 | C6 | C4 | H5 | 90.3° | 120.0° |
| O3 | C6 | C4 | H6 | 150.9° | 120.0° |
| O3 | C6 | O2 | H7 | 0.0° | 0.0° |
| C7 | N1 | C4 | C6 | 86.1° | 85.4° |
| C7 | N1 | C4 | H5 | 34.6° | 34.5° |
| C7 | N1 | C4 | H6 | 153.3° | 154.6° |
| C4 | N1 | C7 | O4 | 7.5° | 0.2° |
| N1 | C4 | C6 | O2 | 149.6° | 180.0° |
| N1 | C4 | C6 | H5 | 120.6° | 120.0° |
| N1 | C4 | C6 | H6 | 120.6° | 119.9° |
| N1 | C4 | H5 | H6 | 118.0° | 120.0° |
| O2 | C6 | C4 | H5 | 89.8° | 60.0° |
| O2 | C6 | C4 | H6 | 28.9° | 60.1° |
| C6 | C4 | H5 | H6 | 118.1° | 120.0° |
| C4 | C6 | O2 | H7 | 179.8° | 180.0° |
| H1 | C2 | C8 | H2 | 0.2° | 0.0° |
| H2 | C8 | C1 | H3 | 1.6° | 0.0° |
| H3 | C1 | C9 | H4 | 1.1° | 0.0° |
