9X7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C4 | doub | 1.21Å | 1.22Å | |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C4 | C3 | sing | 1.49Å | 1.46Å | |
| O1 | C2 | sing | 1.45Å | 1.43Å | |
| O1 | C3 | sing | 1.35Å | 1.45Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C3 | O2 | doub | 1.21Å | 1.22Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C4 | C5 | 121.6° | 120.0° |
| O3 | C4 | C3 | 118.9° | 120.0° |
| C5 | C4 | C3 | 119.5° | 120.0° |
| C4 | C5 | H6 | 109.5° | 109.4° |
| C4 | C5 | H7 | 109.5° | 109.5° |
| C4 | C5 | H8 | 109.4° | 109.5° |
| C4 | C3 | O1 | 119.8° | 120.0° |
| C4 | C3 | O2 | 121.5° | 120.0° |
| C2 | O1 | C3 | 121.4° | 117.0° |
| O1 | C2 | C1 | 111.0° | 109.5° |
| O1 | C2 | H4 | 109.1° | 109.5° |
| O1 | C2 | H5 | 109.1° | 109.5° |
| O1 | C3 | O2 | 118.6° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.1° | 109.5° |
| C1 | C2 | H5 | 109.1° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H6 | C5 | H7 | 109.4° | 109.5° |
| H6 | C5 | H8 | 109.5° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C4 | C5 | C3 | 179.4° | 180.0° |
| O3 | C4 | C3 | O1 | 8.2° | 0.0° |
| O3 | C4 | C3 | O2 | 172.9° | 180.0° |
| O3 | C4 | C5 | H6 | 0.0° | 90.0° |
| O3 | C4 | C5 | H7 | 120.0° | 30.0° |
| O3 | C4 | C5 | H8 | 120.0° | 150.0° |
| C5 | C4 | C3 | O1 | 171.2° | 180.0° |
| C5 | C4 | C3 | O2 | 7.8° | 0.0° |
| C4 | C5 | H6 | H7 | 120.0° | 120.0° |
| C4 | C5 | H6 | H8 | 120.0° | 120.0° |
| C4 | C5 | H7 | H8 | 120.0° | 120.0° |
| C4 | C3 | O1 | C2 | 69.2° | 180.0° |
| C4 | C3 | O1 | O2 | 179.0° | 180.0° |
| C3 | C4 | C5 | H6 | 179.4° | 90.0° |
| C3 | C4 | C5 | H7 | 60.7° | 150.0° |
| C3 | C4 | C5 | H8 | 59.3° | 30.0° |
| O1 | C2 | C1 | H4 | 120.2° | 120.0° |
| O1 | C2 | C1 | H5 | 120.2° | 120.0° |
| C2 | O1 | C3 | O2 | 111.9° | 0.0° |
| O1 | C2 | C1 | H1 | 180.0° | 60.0° |
| O1 | C2 | C1 | H2 | 60.0° | 180.0° |
| O1 | C2 | C1 | H3 | 60.0° | 60.0° |
| O1 | C2 | H4 | H5 | 119.3° | 120.0° |
| C3 | O1 | C2 | C1 | 116.8° | 180.0° |
| C3 | O1 | C2 | H4 | 3.4° | 60.0° |
| C3 | O1 | C2 | H5 | 123.0° | 60.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 119.3° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 59.8° | 180.0° |
| H1 | C1 | C2 | H5 | 59.8° | 60.0° |
| H2 | C1 | C2 | H4 | 179.8° | 60.0° |
| H2 | C1 | C2 | H5 | 60.3° | 60.0° |
| H3 | C1 | C2 | H4 | 60.2° | 60.0° |
| H3 | C1 | C2 | H5 | 179.8° | 180.0° |
| H6 | C5 | H7 | H8 | 120.0° | 120.0° |
