BEW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| N2 | O8 | sing | 1.42Å | 1.50Å | |
| N2 | C3 | doub | 1.32Å | 1.33Å | Aromatic |
| N2 | C1 | sing | 1.33Å | 1.36Å | Aromatic |
| C1 | S7 | sing | 1.76Å | 1.78Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| S7 | HS7 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 122.5° | 119.3° |
| C4 | C5 | C6 | 117.5° | 118.5° |
| C5 | C4 | H4 | 118.7° | 120.3° |
| C4 | C5 | H5 | 121.2° | 120.7° |
| C4 | C3 | N2 | 119.5° | 120.9° |
| C3 | C4 | H4 | 118.7° | 120.3° |
| C4 | C3 | H3 | 120.3° | 119.6° |
| C5 | C6 | C1 | 116.6° | 119.2° |
| C6 | C5 | H5 | 121.2° | 120.8° |
| C5 | C6 | H6 | 121.7° | 120.4° |
| C6 | C1 | N2 | 125.5° | 120.6° |
| C6 | C1 | S7 | 122.8° | 119.7° |
| C1 | C6 | H6 | 121.7° | 120.4° |
| O8 | N2 | C3 | 121.8° | 119.2° |
| O8 | N2 | C1 | 119.9° | 119.2° |
| N2 | O8 | HO8 | 109.5° | 114.0° |
| C3 | N2 | C1 | 118.4° | 121.6° |
| N2 | C3 | H3 | 120.2° | 119.6° |
| N2 | C1 | S7 | 111.7° | 119.7° |
| C1 | S7 | HS7 | 102.0° | 103.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H4 | 180.0° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.1° | 0.0° |
| C5 | C4 | C3 | N2 | 0.1° | 0.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C5 | C4 | C3 | H3 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | C3 | N2 | O8 | 180.0° | 180.0° |
| C4 | C3 | N2 | H3 | 180.0° | 180.0° |
| C4 | C3 | N2 | C1 | 0.0° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C5 | C6 | C1 | H6 | 180.0° | 179.9° |
| C5 | C6 | C1 | N2 | 0.0° | 0.0° |
| C5 | C6 | C1 | S7 | 180.0° | 180.0° |
| C6 | C5 | C4 | H4 | 179.9° | 179.7° |
| C6 | C1 | N2 | O8 | 180.0° | 180.0° |
| C6 | C1 | N2 | C3 | 0.0° | 0.0° |
| C6 | C1 | N2 | S7 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| C6 | C1 | S7 | HS7 | 180.0° | 90.0° |
| O8 | N2 | C3 | C1 | 180.0° | 180.0° |
| O8 | N2 | C1 | S7 | 0.0° | 0.0° |
| O8 | N2 | C3 | H3 | 0.0° | 0.0° |
| C3 | N2 | C1 | S7 | 180.0° | 180.0° |
| N2 | C3 | C4 | H4 | 179.9° | 179.7° |
| C3 | N2 | O8 | HO8 | 180.0° | 90.0° |
| N2 | C1 | C6 | H6 | 180.0° | 180.0° |
| C1 | N2 | O8 | HO8 | 0.0° | 90.0° |
| C1 | N2 | C3 | H3 | 180.0° | 180.0° |
| N2 | C1 | S7 | HS7 | 0.0° | 90.0° |
| S7 | C1 | C6 | H6 | 0.1° | 0.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.3° |
| H4 | C4 | C3 | H3 | 0.1° | 0.2° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
