BHO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | C | sing | 1.48Å | 1.41Å | |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C | O1 | doub | 1.22Å | 1.25Å | |
| C | N | sing | 1.35Å | 1.35Å | |
| N | O2 | sing | 1.42Å | 1.39Å | |
| N | HN | sing | 0.97Å | 1.02Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.1° | 119.7° |
| C2 | C1 | C | 118.4° | 120.1° |
| C1 | C2 | C3 | 120.6° | 119.9° |
| C1 | C2 | H2 | 120.1° | 120.1° |
| C6 | C1 | C | 122.5° | 120.2° |
| C1 | C6 | C5 | 119.8° | 119.9° |
| C1 | C6 | H6 | 120.5° | 120.0° |
| C1 | C | O1 | 121.2° | 120.0° |
| C1 | C | N | 118.3° | 120.0° |
| C3 | C2 | H2 | 119.3° | 120.1° |
| C2 | C3 | C4 | 120.0° | 120.1° |
| C2 | C3 | H3 | 120.4° | 120.0° |
| C4 | C3 | H3 | 119.6° | 119.9° |
| C3 | C4 | C5 | 119.8° | 120.2° |
| C3 | C4 | H4 | 119.6° | 119.8° |
| C5 | C4 | H4 | 120.6° | 119.9° |
| C4 | C5 | C6 | 120.8° | 120.2° |
| C4 | C5 | H5 | 119.8° | 119.9° |
| C6 | C5 | H5 | 119.3° | 119.9° |
| C5 | C6 | H6 | 119.7° | 120.1° |
| O1 | C | N | 120.5° | 120.0° |
| C | N | O2 | 112.8° | 120.0° |
| C | N | HN | 122.4° | 120.0° |
| O2 | N | HN | 124.7° | 120.0° |
| N | O2 | HO2 | 112.8° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C | 179.6° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.4° |
| C2 | C1 | C6 | H6 | 179.8° | 179.9° |
| C2 | C1 | C | O1 | 15.6° | 0.0° |
| C2 | C1 | C | N | 164.1° | 180.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.2° |
| C6 | C1 | C2 | H2 | 179.7° | 179.8° |
| C1 | C6 | C5 | C4 | 0.2° | 0.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.5° |
| C1 | C6 | C5 | H5 | 179.8° | 179.7° |
| C6 | C1 | C | O1 | 164.8° | 179.8° |
| C6 | C1 | C | N | 15.5° | 0.2° |
| C | C1 | C2 | C3 | 179.3° | 180.0° |
| C | C1 | C2 | H2 | 0.7° | 0.0° |
| C | C1 | C6 | C5 | 179.4° | 179.8° |
| C | C1 | C6 | H6 | 0.6° | 0.3° |
| C1 | C | O1 | N | 179.7° | 180.0° |
| C1 | C | N | O2 | 179.6° | 180.0° |
| C1 | C | N | HN | 0.4° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C2 | C3 | C4 | H4 | 179.7° | 179.9° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.4° | 0.3° |
| C3 | C4 | C5 | H5 | 179.6° | 179.9° |
| H3 | C3 | C4 | C5 | 179.7° | 180.0° |
| H3 | C3 | C4 | H4 | 0.3° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| H4 | C4 | C5 | C6 | 179.5° | 179.8° |
| H4 | C4 | C5 | H5 | 0.4° | 0.0° |
| H5 | C5 | C6 | H6 | 0.2° | 0.2° |
| O1 | C | N | O2 | 0.1° | 0.0° |
| O1 | C | N | HN | 179.9° | 179.9° |
| C | N | O2 | HN | 180.0° | 179.9° |
| C | N | O2 | HO2 | 180.0° | 179.9° |
| HN | N | O2 | HO2 | 0.0° | 0.0° |
