512
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.41Å | Aromatic |
| C1 | S3 | sing | 1.73Å | 1.70Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | BR19 | sing | 1.89Å | 1.88Å | |
| S3 | C4 | sing | 1.78Å | 1.70Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.42Å | Aromatic |
| C4 | C6 | sing | 1.41Å | 1.40Å | |
| C5 | O8 | sing | 1.36Å | 1.45Å | |
| C6 | O7 | doub | 1.22Å | 1.35Å | |
| C6 | O14 | sing | 1.35Å | 1.21Å | |
| O8 | C9 | sing | 1.43Å | 1.44Å | |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C10 | O13 | doub | 1.21Å | 1.34Å | |
| C10 | O15 | sing | 1.34Å | 1.19Å | |
| O14 | HO14 | sing | 0.97Å | 0.95Å | |
| O15 | HO15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | S3 | 108.8° | 103.4° |
| C2 | C1 | H1 | 125.6° | 128.3° |
| C1 | C2 | C5 | 114.1° | 119.2° |
| C1 | C2 | BR19 | 122.2° | 120.4° |
| S3 | C1 | H1 | 125.6° | 128.3° |
| C1 | S3 | C4 | 95.9° | 98.7° |
| C5 | C2 | BR19 | 123.7° | 120.4° |
| C2 | C5 | C4 | 111.8° | 116.8° |
| C2 | C5 | O8 | 120.8° | 121.6° |
| S3 | C4 | C5 | 109.4° | 101.8° |
| S3 | C4 | C6 | 121.8° | 129.1° |
| C5 | C4 | C6 | 128.8° | 129.1° |
| C4 | C5 | O8 | 127.4° | 121.6° |
| C4 | C6 | O7 | 114.7° | 120.0° |
| C4 | C6 | O14 | 123.4° | 120.0° |
| C5 | O8 | C9 | 113.8° | 106.8° |
| O7 | C6 | O14 | 121.9° | 120.0° |
| C6 | O14 | HO14 | 109.5° | 106.8° |
| O8 | C9 | C10 | 111.3° | 109.5° |
| O8 | C9 | H91 | 108.5° | 109.4° |
| O8 | C9 | H92 | 108.9° | 109.5° |
| C10 | C9 | H91 | 108.5° | 109.5° |
| C10 | C9 | H92 | 108.9° | 109.5° |
| C9 | C10 | O13 | 114.5° | 120.0° |
| C9 | C10 | O15 | 123.3° | 120.0° |
| H91 | C9 | H92 | 110.9° | 109.5° |
| O13 | C10 | O15 | 122.2° | 120.0° |
| C10 | O15 | HO15 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | S3 | H1 | 180.0° | 179.9° |
| C1 | C2 | C5 | BR19 | 179.9° | 179.9° |
| C2 | C1 | S3 | C4 | 0.3° | 0.2° |
| C1 | C2 | C5 | C4 | 0.0° | 0.3° |
| C1 | C2 | C5 | O8 | 179.9° | 179.9° |
| S3 | C1 | C2 | C5 | 0.2° | 0.0° |
| S3 | C1 | C2 | BR19 | 179.7° | 179.9° |
| C1 | S3 | C4 | C5 | 0.3° | 0.3° |
| C1 | S3 | C4 | C6 | 179.7° | 180.0° |
| H1 | C1 | C2 | C5 | 179.8° | 179.9° |
| H1 | C1 | C2 | BR19 | 0.3° | 0.1° |
| H1 | C1 | S3 | C4 | 179.7° | 179.9° |
| C2 | C5 | C4 | S3 | 0.2° | 0.4° |
| C2 | C5 | C4 | O8 | 179.9° | 179.7° |
| C2 | C5 | C4 | C6 | 179.8° | 180.0° |
| C2 | C5 | O8 | C9 | 98.9° | 90.0° |
| BR19 | C2 | C5 | C4 | 179.9° | 179.6° |
| BR19 | C2 | C5 | O8 | 0.1° | 0.0° |
| S3 | C4 | C5 | C6 | 180.0° | 179.6° |
| S3 | C4 | C5 | O8 | 179.7° | 180.0° |
| S3 | C4 | C6 | O7 | 0.6° | 180.0° |
| S3 | C4 | C6 | O14 | 179.3° | 0.0° |
| C5 | C4 | C6 | O7 | 179.4° | 0.5° |
| C5 | C4 | C6 | O14 | 0.7° | 179.5° |
| C4 | C5 | O8 | C9 | 81.1° | 90.3° |
| C6 | C4 | C5 | O8 | 0.3° | 0.3° |
| C4 | C6 | O7 | O14 | 179.9° | 180.0° |
| C4 | C6 | O14 | HO14 | 179.9° | 180.0° |
| C5 | O8 | C9 | C10 | 165.7° | 180.0° |
| C5 | O8 | C9 | H91 | 46.5° | 60.0° |
| C5 | O8 | C9 | H92 | 74.3° | 59.9° |
| O7 | C6 | O14 | HO14 | 0.0° | 0.1° |
| O8 | C9 | C10 | H91 | 119.3° | 120.0° |
| O8 | C9 | C10 | H92 | 120.0° | 120.0° |
| O8 | C9 | H91 | H92 | 119.5° | 120.0° |
| O8 | C9 | C10 | O13 | 177.5° | 0.0° |
| O8 | C9 | C10 | O15 | 2.0° | 179.9° |
| C10 | C9 | H91 | H92 | 119.5° | 120.0° |
| C9 | C10 | O13 | O15 | 179.6° | 180.0° |
| C9 | C10 | O15 | HO15 | 179.5° | 180.0° |
| H91 | C9 | C10 | O13 | 63.2° | 120.0° |
| H91 | C9 | C10 | O15 | 117.3° | 60.0° |
| H92 | C9 | C10 | O13 | 57.5° | 120.0° |
| H92 | C9 | C10 | O15 | 122.0° | 60.0° |
| O13 | C10 | O15 | HO15 | 0.0° | 0.1° |
