B6S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | doub | 1.28Å | 1.33Å | Aromatic |
| C1 | S1 | sing | 1.71Å | 1.73Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | C2 | sing | 1.35Å | 1.36Å | Aromatic |
| S1 | C3 | sing | 1.76Å | 1.71Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.41Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | S8 | sing | 1.76Å | 1.64Å | |
| C6 | C7 | doub | 1.36Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| S8 | O9 | doub | 1.42Å | 1.43Å | |
| S8 | O10 | doub | 1.42Å | 1.41Å | |
| S8 | OXT | sing | 1.52Å | 1.52Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | S1 | 115.1° | 111.5° |
| N1 | C1 | H1 | 122.4° | 124.2° |
| C1 | N1 | C2 | 113.7° | 117.8° |
| S1 | C1 | H1 | 122.4° | 124.3° |
| C1 | S1 | C3 | 86.1° | 90.8° |
| N1 | C2 | C3 | 108.8° | 111.8° |
| N1 | C2 | C7 | 130.2° | 129.7° |
| S1 | C3 | C2 | 116.2° | 108.0° |
| S1 | C3 | C4 | 125.2° | 131.8° |
| C3 | C2 | C7 | 121.0° | 118.4° |
| C2 | C3 | C4 | 118.6° | 120.3° |
| C2 | C7 | C6 | 120.0° | 120.4° |
| C2 | C7 | H7 | 120.0° | 119.7° |
| C3 | C4 | C5 | 121.3° | 120.0° |
| C3 | C4 | H4 | 119.3° | 120.0° |
| C5 | C4 | H4 | 119.4° | 120.0° |
| C4 | C5 | C6 | 118.6° | 120.1° |
| C4 | C5 | S8 | 123.2° | 120.0° |
| C6 | C5 | S8 | 118.2° | 120.0° |
| C5 | C6 | C7 | 120.5° | 120.8° |
| C5 | C6 | H6 | 119.8° | 119.6° |
| C5 | S8 | O9 | 112.1° | 106.4° |
| C5 | S8 | O10 | 111.7° | 106.4° |
| C5 | S8 | OXT | 139.0° | 107.2° |
| C7 | C6 | H6 | 119.7° | 119.6° |
| C6 | C7 | H7 | 120.0° | 119.8° |
| O9 | S8 | O10 | 111.1° | 123.1° |
| O9 | S8 | OXT | 65.2° | 106.4° |
| O10 | S8 | OXT | 46.8° | 106.4° |
| S8 | OXT | HXT | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | S1 | H1 | 180.0° | 179.6° |
| N1 | C1 | S1 | C3 | 1.1° | 0.0° |
| C1 | N1 | C2 | C3 | 1.7° | 0.0° |
| C1 | N1 | C2 | C7 | 178.9° | 179.9° |
| S1 | C1 | N1 | C2 | 1.9° | 0.0° |
| C1 | S1 | C3 | C2 | 0.1° | 0.1° |
| C1 | S1 | C3 | C4 | 179.6° | 179.9° |
| H1 | C1 | N1 | C2 | 178.1° | 179.7° |
| H1 | C1 | S1 | C3 | 178.9° | 179.7° |
| N1 | C2 | C3 | S1 | 0.9° | 0.1° |
| N1 | C2 | C3 | C7 | 179.5° | 179.9° |
| N1 | C2 | C3 | C4 | 179.4° | 180.0° |
| N1 | C2 | C7 | C6 | 179.3° | 180.0° |
| N1 | C2 | C7 | H7 | 0.7° | 0.0° |
| S1 | C3 | C2 | C4 | 179.7° | 179.9° |
| S1 | C3 | C2 | C7 | 179.7° | 180.0° |
| S1 | C3 | C4 | C5 | 179.7° | 180.0° |
| S1 | C3 | C4 | H4 | 0.3° | 0.1° |
| C2 | C3 | C4 | C5 | 0.0° | 0.1° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C3 | C2 | C7 | C6 | 0.0° | 0.2° |
| C3 | C2 | C7 | H7 | 180.0° | 179.9° |
| C7 | C2 | C3 | C4 | 0.1° | 0.1° |
| C2 | C7 | C6 | C5 | 0.1° | 0.2° |
| C2 | C7 | C6 | H7 | 180.0° | 179.9° |
| C2 | C7 | C6 | H6 | 179.9° | 179.9° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C3 | C4 | C5 | S8 | 176.8° | 180.0° |
| C4 | C5 | C6 | S8 | 177.1° | 180.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.1° |
| C4 | C5 | C6 | H6 | 179.8° | 179.9° |
| C4 | C5 | S8 | O9 | 30.5° | 156.4° |
| C4 | C5 | S8 | O10 | 155.9° | 23.5° |
| C4 | C5 | S8 | OXT | 107.6° | 90.0° |
| H4 | C4 | C5 | C6 | 179.8° | 180.0° |
| H4 | C4 | C5 | S8 | 3.2° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | H7 | 179.9° | 179.9° |
| C6 | C5 | S8 | O9 | 152.5° | 23.6° |
| C6 | C5 | S8 | O10 | 27.1° | 156.4° |
| C6 | C5 | S8 | OXT | 75.4° | 90.0° |
| S8 | C5 | C6 | C7 | 176.9° | 179.9° |
| S8 | C5 | C6 | H6 | 3.1° | 0.0° |
| C5 | S8 | O9 | O10 | 125.8° | 122.9° |
| C5 | S8 | O9 | OXT | 135.2° | 114.1° |
| C5 | S8 | O10 | OXT | 137.8° | 114.1° |
| C5 | S8 | OXT | HXT | 72.1° | 180.0° |
| H6 | C6 | C7 | H7 | 0.1° | 0.0° |
| O9 | S8 | O10 | OXT | 11.8° | 123.0° |
| O9 | S8 | OXT | HXT | 167.8° | 66.5° |
| O10 | S8 | OXT | HXT | 0.0° | 66.5° |
