54D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O8 | C6 | doub | 1.22Å | 1.23Å | |
| C6 | O7 | sing | 1.35Å | 1.46Å | |
| C6 | C2 | sing | 1.46Å | 1.49Å | |
| O7 | C9 | sing | 1.45Å | 1.43Å | |
| C2 | S3 | sing | 1.76Å | 1.73Å | Aromatic |
| C2 | C1 | doub | 1.37Å | 1.39Å | Aromatic |
| S3 | C4 | sing | 1.71Å | 1.74Å | Aromatic |
| C4 | C5 | doub | 1.34Å | 1.40Å | Aromatic |
| C5 | C1 | sing | 1.37Å | 1.40Å | Aromatic |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O8 | C6 | O7 | 120.1° | 120.0° |
| O8 | C6 | C2 | 118.7° | 120.0° |
| O7 | C6 | C2 | 121.2° | 120.0° |
| C6 | O7 | C9 | 120.1° | 117.0° |
| C6 | C2 | S3 | 117.4° | 125.4° |
| C6 | C2 | C1 | 133.1° | 125.5° |
| O7 | C9 | H9 | 109.5° | 109.5° |
| O7 | C9 | H9A | 109.4° | 109.5° |
| O7 | C9 | H9B | 109.5° | 109.5° |
| S3 | C2 | C1 | 109.5° | 109.1° |
| C2 | S3 | C4 | 94.4° | 91.6° |
| C2 | C1 | C5 | 112.6° | 113.3° |
| C2 | C1 | H1 | 123.7° | 123.4° |
| S3 | C4 | C5 | 107.6° | 111.0° |
| S3 | C4 | H4 | 126.2° | 124.5° |
| C4 | C5 | C1 | 115.9° | 115.1° |
| C5 | C4 | H4 | 126.2° | 124.5° |
| C4 | C5 | H5 | 122.1° | 122.5° |
| C1 | C5 | H5 | 122.0° | 122.4° |
| C5 | C1 | H1 | 123.7° | 123.4° |
| H9 | C9 | H9A | 109.5° | 109.5° |
| H9 | C9 | H9B | 109.4° | 109.5° |
| H9A | C9 | H9B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | C6 | O7 | C2 | 179.5° | 179.7° |
| O8 | C6 | O7 | C9 | 107.8° | 0.0° |
| O8 | C6 | C2 | S3 | 153.0° | 180.0° |
| O8 | C6 | C2 | C1 | 26.1° | 0.3° |
| O7 | C6 | C2 | S3 | 26.6° | 0.3° |
| O7 | C6 | C2 | C1 | 154.4° | 179.5° |
| C6 | O7 | C9 | H9 | 35.8° | 180.0° |
| C6 | O7 | C9 | H9A | 84.2° | 60.0° |
| C6 | O7 | C9 | H9B | 155.7° | 60.0° |
| C2 | C6 | O7 | C9 | 72.7° | 179.7° |
| C6 | C2 | S3 | C1 | 179.2° | 179.8° |
| C6 | C2 | S3 | C4 | 179.1° | 180.0° |
| C6 | C2 | C1 | C5 | 179.3° | 179.8° |
| C6 | C2 | C1 | H1 | 0.7° | 0.0° |
| O7 | C9 | H9 | H9A | 120.0° | 120.0° |
| O7 | C9 | H9 | H9B | 120.0° | 120.0° |
| O7 | C9 | H9A | H9B | 120.0° | 120.0° |
| C2 | S3 | C4 | C5 | 0.4° | 0.0° |
| S3 | C2 | C1 | C5 | 0.2° | 0.4° |
| C2 | S3 | C4 | H4 | 179.5° | 180.0° |
| S3 | C2 | C1 | H1 | 179.8° | 179.7° |
| C1 | C2 | S3 | C4 | 0.1° | 0.3° |
| C2 | C1 | C5 | C4 | 0.6° | 0.5° |
| C2 | C1 | C5 | H1 | 180.0° | 179.8° |
| C2 | C1 | C5 | H5 | 179.4° | 179.8° |
| S3 | C4 | C5 | H4 | 180.0° | 180.0° |
| S3 | C4 | C5 | C1 | 0.7° | 0.3° |
| S3 | C4 | C5 | H5 | 179.3° | 180.0° |
| C4 | C5 | C1 | H5 | 180.0° | 179.8° |
| C4 | C5 | C1 | H1 | 179.4° | 179.7° |
| C1 | C5 | C4 | H4 | 179.3° | 179.8° |
| H9 | C9 | H9A | H9B | 120.0° | 120.0° |
| H4 | C4 | C5 | H5 | 0.7° | 0.0° |
| H5 | C5 | C1 | H1 | 0.6° | 0.0° |
