BHA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1' | O1' | doub | 1.21Å | 1.25Å | |
| C1' | O2' | sing | 1.35Å | 1.24Å | |
| C1' | C1 | sing | 1.47Å | 1.41Å | |
| O2' | HO2' | sing | 0.97Å | 0.95Å | |
| C1 | C2 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | O2 | sing | 1.36Å | 1.30Å | |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.39Å | 1.42Å | Aromatic |
| C4 | N4 | sing | 1.39Å | 1.35Å | |
| C5 | C6 | sing | 1.36Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| N4 | HN41 | sing | 0.97Å | 1.02Å | |
| N4 | HN42 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1' | C1' | O2' | 120.9° | 120.0° |
| O1' | C1' | C1 | 122.3° | 120.0° |
| O2' | C1' | C1 | 116.8° | 120.0° |
| C1' | O2' | HO2' | 120.9° | 120.0° |
| C1' | C1 | C2 | 117.8° | 120.1° |
| C1' | C1 | C6 | 123.6° | 120.1° |
| C2 | C1 | C6 | 118.2° | 119.7° |
| C1 | C2 | C3 | 121.5° | 119.7° |
| C1 | C2 | O2 | 126.0° | 120.2° |
| C1 | C6 | C5 | 121.0° | 120.1° |
| C1 | C6 | H6 | 120.3° | 120.0° |
| C3 | C2 | O2 | 112.4° | 120.2° |
| C2 | C3 | C4 | 120.3° | 119.9° |
| C2 | C3 | H3 | 119.1° | 120.1° |
| C2 | O2 | HO2 | 125.9° | 106.8° |
| C4 | C3 | H3 | 120.5° | 120.0° |
| C3 | C4 | C5 | 119.5° | 120.2° |
| C3 | C4 | N4 | 117.3° | 119.9° |
| C5 | C4 | N4 | 123.1° | 119.9° |
| C4 | C5 | C6 | 119.4° | 120.3° |
| C4 | C5 | H5 | 121.2° | 119.8° |
| C4 | N4 | HN41 | 117.3° | 119.9° |
| C4 | N4 | HN42 | 109.4° | 120.0° |
| C6 | C5 | H5 | 119.3° | 119.9° |
| C5 | C6 | H6 | 118.7° | 119.8° |
| HN41 | N4 | HN42 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1' | C1' | O2' | C1 | 179.1° | 180.0° |
| O1' | C1' | O2' | HO2' | 180.0° | 0.1° |
| O1' | C1' | C1 | C2 | 10.0° | 0.1° |
| O1' | C1' | C1 | C6 | 177.9° | 180.0° |
| O2' | C1' | C1 | C2 | 170.9° | 180.0° |
| O2' | C1' | C1 | C6 | 1.1° | 0.1° |
| C1 | C1' | O2' | HO2' | 1.0° | 180.0° |
| C1' | C1 | C2 | C6 | 172.5° | 179.9° |
| C1' | C1 | C2 | C3 | 171.9° | 179.7° |
| C1' | C1 | C2 | O2 | 12.6° | 0.0° |
| C1' | C1 | C6 | C5 | 171.9° | 180.0° |
| C1' | C1 | C6 | H6 | 8.1° | 0.0° |
| C1 | C2 | C3 | O2 | 176.1° | 179.7° |
| C1 | C2 | C3 | C4 | 0.4° | 0.6° |
| C1 | C2 | C3 | H3 | 179.6° | 179.9° |
| C2 | C1 | C6 | C5 | 0.1° | 0.1° |
| C2 | C1 | C6 | H6 | 179.9° | 179.9° |
| C1 | C2 | O2 | HO2 | 180.0° | 90.0° |
| C6 | C1 | C2 | C3 | 0.5° | 0.4° |
| C6 | C1 | C2 | O2 | 174.9° | 179.9° |
| C1 | C6 | C5 | C4 | 0.5° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.5° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.2° | 0.5° |
| C2 | C3 | C4 | N4 | 178.3° | 179.7° |
| C3 | C2 | O2 | HO2 | 4.2° | 89.7° |
| O2 | C2 | C3 | C4 | 175.6° | 179.7° |
| O2 | C2 | C3 | H3 | 4.4° | 0.3° |
| C3 | C4 | C5 | N4 | 178.4° | 179.8° |
| C3 | C4 | C5 | C6 | 0.6° | 0.2° |
| C3 | C4 | C5 | H5 | 179.4° | 179.8° |
| C3 | C4 | N4 | HN41 | 180.0° | 179.8° |
| C3 | C4 | N4 | HN42 | 54.7° | 0.6° |
| H3 | C3 | C4 | C5 | 179.8° | 180.0° |
| H3 | C3 | C4 | N4 | 1.7° | 0.2° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.5° | 180.0° |
| C5 | C4 | N4 | HN41 | 1.6° | 0.0° |
| C5 | C4 | N4 | HN42 | 126.8° | 179.6° |
| N4 | C4 | C5 | C6 | 177.7° | 180.0° |
| N4 | C4 | C5 | H5 | 2.2° | 0.0° |
| C4 | N4 | HN41 | HN42 | 125.3° | 179.6° |
| H5 | C5 | C6 | H6 | 0.5° | 0.0° |
