BEN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.37Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | C | sing | 1.48Å | 1.45Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C | N1 | doub | 1.30Å | 1.30Å | |
| C | N2 | sing | 1.38Å | 1.36Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| N2 | HN21 | sing | 0.97Å | 1.02Å | |
| N2 | HN22 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 117.7° | 119.8° |
| C2 | C1 | C | 122.6° | 120.1° |
| C1 | C2 | C3 | 123.5° | 119.8° |
| C1 | C2 | H2 | 117.6° | 120.1° |
| C6 | C1 | C | 119.7° | 120.2° |
| C1 | C6 | C5 | 121.4° | 119.9° |
| C1 | C6 | H6 | 120.0° | 120.1° |
| C1 | C | N1 | 119.7° | 120.0° |
| C1 | C | N2 | 118.0° | 120.0° |
| C3 | C2 | H2 | 118.9° | 120.1° |
| C2 | C3 | C4 | 117.2° | 120.2° |
| C2 | C3 | H3 | 120.4° | 119.9° |
| C4 | C3 | H3 | 122.4° | 119.9° |
| C3 | C4 | C5 | 121.1° | 120.3° |
| C3 | C4 | H4 | 120.5° | 119.9° |
| C5 | C4 | H4 | 118.5° | 119.9° |
| C4 | C5 | C6 | 118.8° | 120.1° |
| C4 | C5 | H5 | 120.6° | 119.9° |
| C6 | C5 | H5 | 120.6° | 120.0° |
| C5 | C6 | H6 | 118.5° | 120.0° |
| N1 | C | N2 | 122.3° | 119.9° |
| C | N1 | HN1 | 60.1° | 120.0° |
| C | N2 | HN21 | 118.0° | 120.0° |
| C | N2 | HN22 | 109.2° | 120.0° |
| HN21 | N2 | HN22 | 109.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C | 179.5° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 3.1° | 0.0° |
| C1 | C2 | C3 | H3 | 177.0° | 180.0° |
| C2 | C1 | C6 | C5 | 1.7° | 0.5° |
| C2 | C1 | C6 | H6 | 178.3° | 180.0° |
| C2 | C1 | C | N1 | 144.2° | 0.0° |
| C2 | C1 | C | N2 | 36.4° | 180.0° |
| C6 | C1 | C2 | C3 | 4.8° | 0.2° |
| C6 | C1 | C2 | H2 | 175.2° | 179.8° |
| C1 | C6 | C5 | C4 | 2.9° | 0.6° |
| C1 | C6 | C5 | H6 | 180.0° | 179.5° |
| C1 | C6 | C5 | H5 | 177.1° | 179.7° |
| C6 | C1 | C | N1 | 35.2° | 179.8° |
| C6 | C1 | C | N2 | 144.2° | 0.2° |
| C | C1 | C2 | C3 | 174.7° | 180.0° |
| C | C1 | C2 | H2 | 5.3° | 0.0° |
| C | C1 | C6 | C5 | 177.8° | 179.7° |
| C | C1 | C6 | H6 | 2.2° | 0.2° |
| C1 | C | N1 | N2 | 179.4° | 180.0° |
| C1 | C | N1 | HN1 | 3.8° | 0.0° |
| C1 | C | N2 | HN21 | 180.0° | 180.0° |
| C1 | C | N2 | HN22 | 54.7° | 0.2° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.9° | 0.1° |
| C2 | C3 | C4 | H4 | 178.2° | 179.9° |
| H2 | C2 | C3 | C4 | 177.0° | 180.0° |
| H2 | C2 | C3 | H3 | 3.0° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 4.7° | 0.4° |
| C3 | C4 | C5 | H5 | 175.3° | 179.9° |
| H3 | C3 | C4 | C5 | 178.1° | 179.9° |
| H3 | C3 | C4 | H4 | 1.9° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | H6 | 177.1° | 179.9° |
| H4 | C4 | C5 | C6 | 175.3° | 179.8° |
| H4 | C4 | C5 | H5 | 4.7° | 0.1° |
| H5 | C5 | C6 | H6 | 2.9° | 0.2° |
| N1 | C | N2 | HN21 | 0.6° | 0.0° |
| N1 | C | N2 | HN22 | 125.9° | 179.7° |
| N2 | C | N1 | HN1 | 176.8° | 180.0° |
| C | N2 | HN21 | HN22 | 125.3° | 179.8° |
