PHB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1' | O1' | doub | 1.21Å | 1.22Å | |
| C1' | O2' | sing | 1.35Å | 1.23Å | |
| C1' | C1 | sing | 1.48Å | 1.42Å | |
| O2' | HO2' | sing | 0.97Å | 0.95Å | |
| C1 | C2 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | O4 | sing | 1.36Å | 1.37Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1' | C1' | O2' | 114.9° | 120.0° |
| O1' | C1' | C1 | 122.6° | 120.0° |
| O2' | C1' | C1 | 122.3° | 119.9° |
| C1' | O2' | HO2' | 109.5° | 117.0° |
| C1' | C1 | C2 | 121.7° | 120.0° |
| C1' | C1 | C6 | 120.2° | 120.1° |
| C2 | C1 | C6 | 118.0° | 119.8° |
| C1 | C2 | C3 | 121.1° | 119.9° |
| C1 | C2 | H2 | 119.4° | 120.1° |
| C1 | C6 | C5 | 122.9° | 119.9° |
| C1 | C6 | H6 | 118.5° | 120.0° |
| C3 | C2 | H2 | 119.5° | 120.0° |
| C2 | C3 | C4 | 118.5° | 120.1° |
| C2 | C3 | H3 | 120.8° | 120.0° |
| C4 | C3 | H3 | 120.7° | 120.0° |
| C3 | C4 | C5 | 122.2° | 120.2° |
| C3 | C4 | O4 | 120.2° | 119.9° |
| C5 | C4 | O4 | 117.6° | 119.9° |
| C4 | C5 | C6 | 117.3° | 120.1° |
| C4 | C5 | H5 | 121.3° | 120.0° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C6 | C5 | H5 | 121.4° | 120.0° |
| C5 | C6 | H6 | 118.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1' | C1' | O2' | C1 | 174.7° | 179.8° |
| O1' | C1' | O2' | HO2' | 0.0° | 0.0° |
| O1' | C1' | C1 | C2 | 6.0° | 0.0° |
| O1' | C1' | C1 | C6 | 177.6° | 179.7° |
| O2' | C1' | C1 | C2 | 168.2° | 179.7° |
| O2' | C1' | C1 | C6 | 8.1° | 0.5° |
| C1 | C1' | O2' | HO2' | 174.7° | 179.8° |
| C1' | C1 | C2 | C6 | 176.4° | 179.8° |
| C1' | C1 | C2 | C3 | 176.3° | 180.0° |
| C1' | C1 | C2 | H2 | 3.7° | 0.0° |
| C1' | C1 | C6 | C5 | 176.7° | 179.7° |
| C1' | C1 | C6 | H6 | 3.3° | 0.1° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C1 | C2 | C3 | H3 | 179.6° | 180.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.5° |
| C2 | C1 | C6 | H6 | 179.7° | 179.7° |
| C6 | C1 | C2 | C3 | 0.1° | 0.2° |
| C6 | C1 | C2 | H2 | 179.9° | 179.8° |
| C1 | C6 | C5 | C4 | 0.3° | 0.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.8° |
| C1 | C6 | C5 | H5 | 179.8° | 179.6° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C2 | C3 | C4 | O4 | 177.0° | 180.0° |
| H2 | C2 | C3 | C4 | 179.6° | 179.9° |
| H2 | C2 | C3 | H3 | 0.4° | 0.0° |
| C3 | C4 | C5 | O4 | 177.5° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.2° |
| C3 | C4 | C5 | H5 | 179.9° | 179.9° |
| C3 | C4 | O4 | HO4 | 180.0° | 90.0° |
| H3 | C3 | C4 | C5 | 179.6° | 180.0° |
| H3 | C3 | C4 | O4 | 3.0° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 179.7° | 179.7° |
| C5 | C4 | O4 | HO4 | 2.5° | 90.0° |
| O4 | C4 | C5 | C6 | 177.4° | 179.7° |
| O4 | C4 | C5 | H5 | 2.6° | 0.1° |
| H5 | C5 | C6 | H6 | 0.3° | 0.1° |
