PAC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | O1 | doub | 1.21Å | 1.28Å | |
| C1 | O2 | sing | 1.34Å | 1.24Å | |
| C2 | C1' | sing | 1.51Å | 1.51Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C1' | C2' | doub | 1.38Å | 1.39Å | Aromatic |
| C1' | C6' | sing | 1.38Å | 1.38Å | Aromatic |
| C2' | C3' | sing | 1.38Å | 1.37Å | Aromatic |
| C2' | H2' | sing | 1.08Å | 1.10Å | |
| C3' | C4' | doub | 1.38Å | 1.37Å | Aromatic |
| C3' | H3' | sing | 1.08Å | 1.10Å | |
| C4' | C5' | sing | 1.38Å | 1.38Å | Aromatic |
| C4' | H4' | sing | 1.08Å | 1.10Å | |
| C5' | C6' | doub | 1.38Å | 1.37Å | Aromatic |
| C5' | H5' | sing | 1.08Å | 1.10Å | |
| C6' | H6' | sing | 1.08Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1 | 109.2° | 120.0° |
| C2 | C1 | O2 | 124.3° | 120.1° |
| C1 | C2 | C1' | 108.7° | 109.5° |
| C1 | C2 | H21 | 112.5° | 109.5° |
| C1 | C2 | H22 | 112.5° | 109.4° |
| O1 | C1 | O2 | 126.4° | 119.9° |
| C1 | O2 | HO2 | 124.3° | 120.1° |
| C1' | C2 | H21 | 112.5° | 109.5° |
| C1' | C2 | H22 | 112.5° | 109.5° |
| C2 | C1' | C2' | 124.0° | 120.0° |
| C2 | C1' | C6' | 113.5° | 119.9° |
| H21 | C2 | H22 | 98.0° | 109.5° |
| C2' | C1' | C6' | 122.5° | 120.1° |
| C1' | C2' | C3' | 121.6° | 120.0° |
| C1' | C2' | H2' | 120.0° | 120.0° |
| C1' | C6' | C5' | 116.9° | 119.9° |
| C1' | C6' | H6' | 121.8° | 120.0° |
| C3' | C2' | H2' | 118.5° | 120.0° |
| C2' | C3' | C4' | 114.4° | 120.0° |
| C2' | C3' | H3' | 123.0° | 120.0° |
| C4' | C3' | H3' | 122.7° | 120.0° |
| C3' | C4' | C5' | 125.8° | 120.0° |
| C3' | C4' | H4' | 116.5° | 120.0° |
| C5' | C4' | H4' | 117.7° | 120.0° |
| C4' | C5' | C6' | 119.0° | 120.0° |
| C4' | C5' | H5' | 120.8° | 120.0° |
| C6' | C5' | H5' | 120.2° | 120.0° |
| C5' | C6' | H6' | 121.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1 | O2 | 177.0° | 179.9° |
| C1 | C2 | C1' | H21 | 125.3° | 120.0° |
| C1 | C2 | C1' | H22 | 125.2° | 119.9° |
| C1 | C2 | H21 | H22 | 118.4° | 119.9° |
| C1 | C2 | C1' | C2' | 101.0° | 90.0° |
| C1 | C2 | C1' | C6' | 77.3° | 90.2° |
| C2 | C1 | O2 | HO2 | 180.0° | 179.9° |
| O1 | C1 | C2 | C1' | 133.5° | 0.0° |
| O1 | C1 | C2 | H21 | 101.3° | 120.0° |
| O1 | C1 | C2 | H22 | 8.2° | 120.0° |
| O1 | C1 | O2 | HO2 | 3.5° | 0.2° |
| O2 | C1 | C2 | C1' | 49.5° | 179.9° |
| O2 | C1 | C2 | H21 | 75.8° | 59.9° |
| O2 | C1 | C2 | H22 | 174.7° | 60.1° |
| C1' | C2 | H21 | H22 | 118.4° | 120.0° |
| C2 | C1' | C2' | C6' | 178.1° | 179.7° |
| C2 | C1' | C2' | C3' | 178.1° | 180.0° |
| C2 | C1' | C2' | H2' | 1.9° | 0.0° |
| C2 | C1' | C6' | C5' | 178.6° | 179.8° |
| C2 | C1' | C6' | H6' | 1.4° | 0.2° |
| H21 | C2 | C1' | C2' | 24.3° | 30.0° |
| H21 | C2 | C1' | C6' | 157.4° | 149.7° |
| H22 | C2 | C1' | C2' | 133.8° | 150.0° |
| H22 | C2 | C1' | C6' | 48.0° | 29.7° |
| C1' | C2' | C3' | H2' | 180.0° | 180.0° |
| C1' | C2' | C3' | C4' | 0.3° | 0.0° |
| C1' | C2' | C3' | H3' | 179.7° | 180.0° |
| C2' | C1' | C6' | C5' | 0.3° | 0.4° |
| C2' | C1' | C6' | H6' | 179.7° | 180.0° |
| C6' | C1' | C2' | C3' | 0.0° | 0.2° |
| C6' | C1' | C2' | H2' | 180.0° | 179.8° |
| C1' | C6' | C5' | C4' | 0.3° | 0.4° |
| C1' | C6' | C5' | H6' | 180.0° | 179.6° |
| C1' | C6' | C5' | H5' | 179.6° | 179.7° |
| C2' | C3' | C4' | H3' | 180.0° | 180.0° |
| C2' | C3' | C4' | C5' | 0.3° | 0.1° |
| C2' | C3' | C4' | H4' | 179.7° | 179.9° |
| H2' | C2' | C3' | C4' | 179.7° | 180.0° |
| H2' | C2' | C3' | H3' | 0.3° | 0.0° |
| C3' | C4' | C5' | H4' | 180.0° | 180.0° |
| C3' | C4' | C5' | C6' | 0.0° | 0.1° |
| C3' | C4' | C5' | H5' | 180.0° | 179.9° |
| H3' | C3' | C4' | C5' | 179.7° | 180.0° |
| H3' | C3' | C4' | H4' | 0.3° | 0.0° |
| C4' | C5' | C6' | H5' | 180.0° | 179.9° |
| C4' | C5' | C6' | H6' | 179.7° | 180.0° |
| H4' | C4' | C5' | C6' | 180.0° | 179.9° |
| H4' | C4' | C5' | H5' | 0.0° | 0.0° |
| H5' | C5' | C6' | H6' | 0.3° | 0.1° |
