Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O1 | doub | 1.21Å | 1.23Å | |
| C | O2 | sing | 1.34Å | 1.33Å | |
| C | H | sing | 1.08Å | 1.10Å | |
| O2 | C1' | sing | 1.45Å | 1.49Å | |
| C1' | C1 | sing | 1.51Å | 1.58Å | |
| C1' | H1'1 | sing | 1.09Å | 1.11Å | |
| C1' | H1'2 | sing | 1.09Å | 1.12Å | |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.35Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.36Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C | O2 | 120.0° | 119.9° |
| O1 | C | H | 116.0° | 120.0° |
| O2 | C | H | 124.0° | 120.1° |
| C | O2 | C1' | 125.5° | 120.0° |
| O2 | C1' | C1 | 115.2° | 109.5° |
| O2 | C1' | H1'1 | 110.2° | 109.5° |
| O2 | C1' | H1'2 | 110.1° | 109.5° |
| C1 | C1' | H1'1 | 110.1° | 109.5° |
| C1 | C1' | H1'2 | 110.2° | 109.4° |
| C1' | C1 | C2 | 118.3° | 120.0° |
| C1' | C1 | C6 | 124.9° | 120.0° |
| H1'1 | C1' | H1'2 | 100.1° | 109.5° |
| C2 | C1 | C6 | 116.8° | 120.0° |
| C1 | C2 | C3 | 126.0° | 120.0° |
| C1 | C2 | H2 | 116.1° | 120.0° |
| C1 | C6 | C5 | 117.4° | 120.0° |
| C1 | C6 | H6 | 120.3° | 120.0° |
| C3 | C2 | H2 | 117.8° | 120.0° |
| C2 | C3 | C4 | 114.3° | 120.0° |
| C2 | C3 | H3 | 124.6° | 120.0° |
| C4 | C3 | H3 | 121.1° | 120.0° |
| C3 | C4 | C5 | 121.8° | 120.0° |
| C3 | C4 | H4 | 118.8° | 120.0° |
| C5 | C4 | H4 | 119.4° | 120.0° |
| C4 | C5 | C6 | 122.8° | 120.1° |
| C4 | C5 | H5 | 116.7° | 119.9° |
| C6 | C5 | H5 | 120.5° | 120.0° |
| C5 | C6 | H6 | 122.3° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C | O2 | H | 180.0° | 179.7° |
| O1 | C | O2 | C1' | 2.1° | 180.0° |
| C | O2 | C1' | C1 | 128.5° | 180.0° |
| C | O2 | C1' | H1'1 | 106.2° | 60.0° |
| C | O2 | C1' | H1'2 | 3.2° | 60.0° |
| H | C | O2 | C1' | 177.9° | 0.3° |
| O2 | C1' | C1 | H1'1 | 125.3° | 120.0° |
| O2 | C1' | C1 | H1'2 | 125.2° | 120.0° |
| O2 | C1' | H1'1 | H1'2 | 115.9° | 120.0° |
| O2 | C1' | C1 | C2 | 54.0° | 90.0° |
| O2 | C1' | C1 | C6 | 122.9° | 90.2° |
| C1 | C1' | H1'1 | H1'2 | 116.0° | 120.0° |
| C1' | C1 | C2 | C6 | 177.1° | 179.8° |
| C1' | C1 | C2 | C3 | 174.2° | 180.0° |
| C1' | C1 | C2 | H2 | 5.8° | 0.0° |
| C1' | C1 | C6 | C5 | 177.7° | 179.8° |
| C1' | C1 | C6 | H6 | 2.3° | 0.2° |
| H1'1 | C1' | C1 | C2 | 179.3° | 30.0° |
| H1'1 | C1' | C1 | C6 | 2.4° | 149.7° |
| H1'2 | C1' | C1 | C2 | 71.3° | 150.0° |
| H1'2 | C1' | C1 | C6 | 111.9° | 29.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 8.7° | 0.0° |
| C1 | C2 | C3 | H3 | 171.3° | 179.9° |
| C2 | C1 | C6 | C5 | 0.8° | 0.5° |
| C2 | C1 | C6 | H6 | 179.2° | 179.9° |
| C6 | C1 | C2 | C3 | 8.7° | 0.3° |
| C6 | C1 | C2 | H2 | 171.3° | 179.8° |
| C1 | C6 | C5 | C4 | 6.5° | 0.4° |
| C1 | C6 | C5 | H6 | 180.0° | 179.6° |
| C1 | C6 | C5 | H5 | 173.5° | 179.8° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.8° | 0.0° |
| C2 | C3 | C4 | H4 | 179.3° | 179.9° |
| H2 | C2 | C3 | C4 | 171.4° | 180.0° |
| H2 | C2 | C3 | H3 | 8.6° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 6.6° | 0.2° |
| C3 | C4 | C5 | H5 | 173.4° | 180.0° |
| H3 | C3 | C4 | C5 | 179.2° | 180.0° |
| H3 | C3 | C4 | H4 | 0.7° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 173.5° | 180.0° |
| H4 | C4 | C5 | C6 | 173.4° | 179.8° |
| H4 | C4 | C5 | H5 | 6.6° | 0.0° |
| H5 | C5 | C6 | H6 | 6.5° | 0.2° |
