TWO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C7 | doub | 1.22Å | 1.27Å | |
| C7 | C5 | sing | 1.47Å | 1.49Å | |
| C7 | O2 | sing | 1.35Å | 1.26Å | |
| C6 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | O3 | sing | 1.36Å | 1.34Å | |
| C8 | O3 | sing | 1.43Å | 1.42Å | |
| C3 | O4 | sing | 1.36Å | 1.37Å | |
| O4 | C9 | sing | 1.43Å | 1.41Å | |
| O2 | H1 | sing | 0.97Å | 0.95Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C7 | C5 | 121.4° | 120.0° |
| O1 | C7 | O2 | 122.0° | 120.0° |
| C5 | C7 | O2 | 116.6° | 120.0° |
| C7 | C5 | C6 | 120.7° | 120.1° |
| C7 | C5 | C4 | 119.9° | 120.1° |
| C7 | O2 | H1 | 109.5° | 117.0° |
| C5 | C6 | C1 | 119.2° | 120.0° |
| C6 | C5 | C4 | 119.2° | 119.9° |
| C5 | C6 | H10 | 120.4° | 120.0° |
| C6 | C1 | C2 | 121.2° | 120.2° |
| C6 | C1 | H9 | 119.4° | 119.9° |
| C1 | C6 | H10 | 120.4° | 120.0° |
| C5 | C4 | C3 | 121.4° | 119.8° |
| C5 | C4 | H2 | 119.3° | 120.1° |
| C1 | C2 | C3 | 120.0° | 120.1° |
| C1 | C2 | O3 | 122.2° | 120.0° |
| C2 | C1 | H9 | 119.4° | 119.9° |
| C4 | C3 | C2 | 118.6° | 120.0° |
| C4 | C3 | O4 | 120.9° | 120.0° |
| C3 | C4 | H2 | 119.3° | 120.1° |
| C3 | C2 | O3 | 117.6° | 119.9° |
| C2 | C3 | O4 | 120.3° | 120.0° |
| C2 | O3 | C8 | 119.4° | 117.0° |
| O3 | C8 | H6 | 109.5° | 109.5° |
| O3 | C8 | H7 | 109.5° | 109.5° |
| O3 | C8 | H8 | 109.5° | 109.5° |
| C3 | O4 | C9 | 123.5° | 117.0° |
| O4 | C9 | H3 | 109.5° | 109.5° |
| O4 | C9 | H4 | 109.5° | 109.4° |
| O4 | C9 | H5 | 109.5° | 109.5° |
| H3 | C9 | H4 | 109.4° | 109.5° |
| H3 | C9 | H5 | 109.4° | 109.5° |
| H4 | C9 | H5 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.4° |
| H6 | C8 | H8 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C7 | C5 | O2 | 179.9° | 179.8° |
| O1 | C7 | C5 | C6 | 11.4° | 179.8° |
| O1 | C7 | C5 | C4 | 164.9° | 0.0° |
| O1 | C7 | O2 | H1 | 0.0° | 0.0° |
| C7 | C5 | C6 | C4 | 176.4° | 179.8° |
| C7 | C5 | C6 | C1 | 179.8° | 179.7° |
| C7 | C5 | C4 | C3 | 179.4° | 180.0° |
| C5 | C7 | O2 | H1 | 180.0° | 179.7° |
| C7 | C5 | C4 | H2 | 0.6° | 0.0° |
| C7 | C5 | C6 | H10 | 0.2° | 0.1° |
| O2 | C7 | C5 | C6 | 168.5° | 0.5° |
| O2 | C7 | C5 | C4 | 15.1° | 179.7° |
| C5 | C6 | C1 | H10 | 180.0° | 179.8° |
| C5 | C6 | C1 | C2 | 4.0° | 0.5° |
| C6 | C5 | C4 | C3 | 3.0° | 0.2° |
| C6 | C5 | C4 | H2 | 177.0° | 179.8° |
| C5 | C6 | C1 | H9 | 176.1° | 179.7° |
| C1 | C6 | C5 | C4 | 3.4° | 0.5° |
| C6 | C1 | C2 | H9 | 180.0° | 179.8° |
| C6 | C1 | C2 | C3 | 4.0° | 0.2° |
| C6 | C1 | C2 | O3 | 179.5° | 179.7° |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 3.0° | 0.0° |
| C5 | C4 | C3 | O4 | 179.5° | 179.9° |
| C4 | C5 | C6 | H10 | 176.6° | 179.7° |
| C1 | C2 | C3 | C4 | 3.5° | 0.0° |
| C1 | C2 | C3 | O3 | 175.7° | 180.0° |
| C1 | C2 | O3 | C8 | 2.8° | 0.0° |
| C1 | C2 | C3 | O4 | 180.0° | 179.9° |
| C2 | C1 | C6 | H10 | 176.0° | 179.7° |
| C4 | C3 | C2 | O4 | 176.5° | 179.9° |
| C4 | C3 | C2 | O3 | 179.2° | 180.0° |
| C4 | C3 | O4 | C9 | 61.7° | 0.1° |
| C3 | C2 | O3 | C8 | 172.8° | 180.0° |
| C2 | C3 | O4 | C9 | 121.9° | 180.0° |
| C2 | C3 | C4 | H2 | 177.0° | 180.0° |
| C3 | C2 | C1 | H9 | 176.0° | 179.9° |
| O3 | C2 | C3 | O4 | 4.3° | 0.0° |
| C2 | O3 | C8 | H6 | 180.0° | 60.0° |
| C2 | O3 | C8 | H7 | 60.0° | 60.0° |
| C2 | O3 | C8 | H8 | 60.0° | 180.0° |
| O3 | C2 | C1 | H9 | 0.5° | 0.1° |
| O3 | C8 | H6 | H7 | 120.0° | 120.0° |
| O3 | C8 | H6 | H8 | 120.0° | 120.1° |
| O3 | C8 | H7 | H8 | 120.0° | 120.1° |
| O4 | C3 | C4 | H2 | 0.5° | 0.1° |
| C3 | O4 | C9 | H3 | 180.0° | 60.1° |
| C3 | O4 | C9 | H4 | 60.0° | 180.0° |
| C3 | O4 | C9 | H5 | 60.0° | 60.0° |
| O4 | C9 | H3 | H4 | 120.0° | 120.0° |
| O4 | C9 | H3 | H5 | 120.0° | 120.0° |
| O4 | C9 | H4 | H5 | 120.0° | 120.0° |
| H3 | C9 | H4 | H5 | 120.0° | 120.1° |
| H6 | C8 | H7 | H8 | 120.0° | 120.0° |
| H9 | C1 | C6 | H10 | 3.9° | 0.1° |
