BIH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O31 | S3 | doub | 1.42Å | 1.45Å | |
| S3 | O32 | doub | 1.42Å | 1.46Å | |
| S3 | O3 | sing | 1.52Å | 1.47Å | |
| S3 | C2 | sing | 1.76Å | 1.66Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C2 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C4 | sing | 1.36Å | 1.40Å | Aromatic |
| C1 | C | sing | 1.36Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C | C8A | doub | 1.41Å | 1.40Å | Aromatic |
| C | H | sing | 1.08Å | 1.10Å | |
| C8A | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C8A | C4A | sing | 1.42Å | 1.47Å | Aromatic |
| C5 | C7 | doub | 1.36Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C4A | C4 | doub | 1.41Å | 1.41Å | Aromatic |
| C4A | C9 | sing | 1.41Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C9 | C8 | doub | 1.36Å | 1.40Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C8 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C7 | S6 | sing | 1.76Å | 1.67Å | |
| S6 | O6 | sing | 1.52Å | 1.47Å | |
| S6 | O61 | doub | 1.42Å | 1.46Å | |
| S6 | O1 | doub | 1.42Å | 1.47Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O31 | S3 | O32 | 111.7° | 125.3° |
| O31 | S3 | O3 | 112.3° | 105.8° |
| O31 | S3 | C2 | 104.7° | 105.8° |
| O32 | S3 | O3 | 113.2° | 105.8° |
| O32 | S3 | C2 | 106.0° | 105.8° |
| O3 | S3 | C2 | 108.3° | 107.4° |
| S3 | O3 | HO3 | 112.3° | 106.9° |
| S3 | C2 | C1 | 120.6° | 119.5° |
| S3 | C2 | C4 | 121.5° | 119.5° |
| C1 | C2 | C4 | 117.8° | 121.0° |
| C2 | C1 | C | 122.9° | 121.0° |
| C2 | C1 | H1 | 118.0° | 119.5° |
| C2 | C4 | C4A | 120.9° | 119.6° |
| C2 | C4 | H4 | 119.5° | 120.2° |
| C | C1 | H1 | 119.0° | 119.5° |
| C1 | C | C8A | 120.2° | 119.7° |
| C1 | C | H | 120.6° | 120.2° |
| C8A | C | H | 119.1° | 120.1° |
| C | C8A | C5 | 123.2° | 121.3° |
| C | C8A | C4A | 117.1° | 119.3° |
| C5 | C8A | C4A | 119.7° | 119.4° |
| C8A | C5 | C7 | 121.9° | 119.7° |
| C8A | C5 | H5 | 119.8° | 120.2° |
| C8A | C4A | C4 | 121.0° | 119.4° |
| C8A | C4A | C9 | 117.1° | 119.4° |
| C7 | C5 | H5 | 118.4° | 120.1° |
| C5 | C7 | C8 | 117.5° | 121.0° |
| C5 | C7 | S6 | 122.3° | 119.5° |
| C4 | C4A | C9 | 121.9° | 121.3° |
| C4A | C4 | H4 | 119.6° | 120.2° |
| C4A | C9 | C8 | 121.4° | 119.6° |
| C4A | C9 | H9 | 118.9° | 120.2° |
| C8 | C9 | H9 | 119.7° | 120.2° |
| C9 | C8 | C7 | 122.5° | 121.0° |
| C9 | C8 | H8 | 118.6° | 119.5° |
| C7 | C8 | H8 | 118.9° | 119.5° |
| C8 | C7 | S6 | 120.1° | 119.5° |
| C7 | S6 | O6 | 109.7° | 107.4° |
| C7 | S6 | O61 | 107.3° | 105.8° |
| C7 | S6 | O1 | 110.1° | 105.8° |
| O6 | S6 | O61 | 106.5° | 105.8° |
| O6 | S6 | O1 | 111.2° | 105.7° |
| S6 | O6 | HO6 | 109.7° | 106.8° |
| O61 | S6 | O1 | 111.9° | 125.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O31 | S3 | O32 | O3 | 128.0° | 123.1° |
| O31 | S3 | O32 | C2 | 113.5° | 123.1° |
| O31 | S3 | O3 | C2 | 115.1° | 112.6° |
| O31 | S3 | O3 | HO3 | 180.0° | 67.4° |
| O31 | S3 | C2 | C1 | 51.0° | 22.6° |
| O31 | S3 | C2 | C4 | 128.6° | 157.1° |
| O32 | S3 | O3 | C2 | 117.2° | 112.6° |
| O32 | S3 | O3 | HO3 | 52.3° | 67.4° |
| O32 | S3 | C2 | C1 | 169.3° | 157.4° |
| O32 | S3 | C2 | C4 | 10.4° | 22.3° |
| O3 | S3 | C2 | C1 | 68.9° | 90.0° |
| O3 | S3 | C2 | C4 | 111.4° | 90.3° |
| C2 | S3 | O3 | HO3 | 64.9° | 180.0° |
| S3 | C2 | C1 | C4 | 179.6° | 179.7° |
| S3 | C2 | C1 | C | 179.0° | 180.0° |
| S3 | C2 | C1 | H1 | 1.1° | 0.0° |
| S3 | C2 | C4 | C4A | 178.1° | 179.7° |
| S3 | C2 | C4 | H4 | 2.0° | 0.1° |
| C2 | C1 | C | H1 | 180.0° | 179.9° |
| C2 | C1 | C | C8A | 0.6° | 0.0° |
| C2 | C1 | C | H | 179.5° | 179.9° |
| C1 | C2 | C4 | C4A | 1.5° | 0.6° |
| C1 | C2 | C4 | H4 | 178.4° | 179.8° |
| C4 | C2 | C1 | C | 0.7° | 0.3° |
| C4 | C2 | C1 | H1 | 179.3° | 179.7° |
| C2 | C4 | C4A | C8A | 2.3° | 0.5° |
| C2 | C4 | C4A | H4 | 179.9° | 179.6° |
| C2 | C4 | C4A | C9 | 179.1° | 179.7° |
| C1 | C | C8A | H | 180.0° | 179.9° |
| C1 | C | C8A | C5 | 179.3° | 180.0° |
| C1 | C | C8A | C4A | 1.2° | 0.1° |
| H1 | C1 | C | C8A | 179.4° | 179.9° |
| H1 | C1 | C | H | 0.6° | 0.0° |
| C | C8A | C5 | C4A | 179.5° | 179.9° |
| C | C8A | C5 | C7 | 178.8° | 180.0° |
| C | C8A | C5 | H5 | 1.2° | 0.1° |
| C | C8A | C4A | C4 | 2.1° | 0.2° |
| C | C8A | C4A | C9 | 179.2° | 180.0° |
| H | C | C8A | C5 | 0.7° | 0.1° |
| H | C | C8A | C4A | 178.8° | 180.0° |
| C8A | C5 | C7 | H5 | 180.0° | 180.0° |
| C5 | C8A | C4A | C4 | 178.4° | 179.7° |
| C5 | C8A | C4A | C9 | 0.2° | 0.1° |
| C8A | C5 | C7 | C8 | 1.4° | 0.0° |
| C8A | C5 | C7 | S6 | 178.8° | 180.0° |
| C4A | C8A | C5 | C7 | 0.6° | 0.1° |
| C4A | C8A | C5 | H5 | 179.4° | 180.0° |
| C8A | C4A | C4 | C9 | 178.6° | 179.8° |
| C8A | C4A | C4 | H4 | 177.6° | 179.9° |
| C8A | C4A | C9 | C8 | 0.8° | 0.1° |
| C8A | C4A | C9 | H9 | 179.3° | 179.9° |
| C5 | C7 | C8 | C9 | 2.0° | 0.1° |
| C5 | C7 | C8 | S6 | 179.8° | 180.0° |
| C5 | C7 | C8 | H8 | 178.0° | 180.0° |
| C5 | C7 | S6 | O6 | 102.6° | 90.0° |
| C5 | C7 | S6 | O61 | 12.7° | 157.4° |
| C5 | C7 | S6 | O1 | 134.7° | 22.6° |
| H5 | C5 | C7 | C8 | 178.5° | 180.0° |
| H5 | C5 | C7 | S6 | 1.2° | 0.0° |
| C4 | C4A | C9 | C8 | 177.9° | 179.7° |
| C4 | C4A | C9 | H9 | 2.1° | 0.3° |
| C9 | C4A | C4 | H4 | 0.9° | 0.1° |
| C4A | C9 | C8 | H9 | 180.0° | 180.0° |
| C4A | C9 | C8 | C7 | 1.7° | 0.1° |
| C4A | C9 | C8 | H8 | 178.3° | 180.0° |
| C9 | C8 | C7 | H8 | 180.0° | 179.9° |
| C9 | C8 | C7 | S6 | 178.2° | 180.0° |
| H9 | C9 | C8 | C7 | 178.3° | 179.9° |
| H9 | C9 | C8 | H8 | 1.7° | 0.0° |
| C8 | C7 | S6 | O6 | 77.2° | 90.0° |
| C8 | C7 | S6 | O61 | 167.5° | 22.6° |
| C8 | C7 | S6 | O1 | 45.5° | 157.4° |
| H8 | C8 | C7 | S6 | 1.8° | 0.1° |
| C7 | S6 | O6 | O61 | 115.8° | 112.6° |
| C7 | S6 | O6 | O1 | 122.1° | 112.6° |
| C7 | S6 | O61 | O1 | 120.9° | 123.2° |
| C7 | S6 | O6 | HO6 | 180.0° | 180.0° |
| O6 | S6 | O61 | O1 | 121.7° | 123.1° |
| O61 | S6 | O6 | HO6 | 64.2° | 67.3° |
| O1 | S6 | O6 | HO6 | 57.9° | 67.4° |
