STL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | O3 | sing | 1.36Å | 1.34Å | |
| C2 | C3 | sing | 1.39Å | 1.43Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.39Å | 1.44Å | Aromatic |
| C3 | O2 | sing | 1.36Å | 1.37Å | |
| C4 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | C7 | sing | 1.47Å | 1.44Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | doub | 1.34Å | 1.41Å | |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | sing | 1.47Å | 1.44Å | |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | doub | 1.40Å | 1.43Å | Aromatic |
| C9 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.44Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | doub | 1.39Å | 1.42Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | sing | 1.39Å | 1.44Å | Aromatic |
| C12 | O1 | sing | 1.36Å | 1.36Å | |
| C13 | C14 | doub | 1.38Å | 1.43Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 122.0° | 120.1° |
| C2 | C1 | O3 | 113.4° | 119.9° |
| C1 | C2 | C3 | 115.8° | 120.2° |
| C1 | C2 | H2 | 122.0° | 119.9° |
| C6 | C1 | O3 | 122.3° | 120.0° |
| C1 | C6 | C5 | 118.3° | 119.9° |
| C1 | C6 | H6 | 120.7° | 120.0° |
| C1 | O3 | HO3 | 113.4° | 106.8° |
| C3 | C2 | H2 | 122.3° | 119.8° |
| C2 | C3 | C4 | 116.8° | 120.1° |
| C2 | C3 | O2 | 113.8° | 120.0° |
| C4 | C3 | O2 | 120.4° | 120.0° |
| C3 | C4 | C5 | 119.1° | 119.9° |
| C3 | C4 | H4 | 121.0° | 120.1° |
| C3 | O2 | HO2 | 113.7° | 106.8° |
| C5 | C4 | H4 | 120.0° | 120.0° |
| C4 | C5 | C6 | 119.9° | 119.8° |
| C4 | C5 | C7 | 122.7° | 120.1° |
| C6 | C5 | C7 | 117.4° | 120.1° |
| C5 | C6 | H6 | 121.0° | 120.0° |
| C5 | C7 | C8 | 120.0° | 120.0° |
| C5 | C7 | H7 | 121.3° | 119.9° |
| C8 | C7 | H7 | 118.6° | 120.0° |
| C7 | C8 | C9 | 121.6° | 120.0° |
| C7 | C8 | H8 | 118.2° | 120.0° |
| C9 | C8 | H8 | 120.2° | 120.0° |
| C8 | C9 | C10 | 120.3° | 120.1° |
| C8 | C9 | C14 | 118.8° | 120.1° |
| C10 | C9 | C14 | 120.6° | 119.8° |
| C9 | C10 | C11 | 118.4° | 119.9° |
| C9 | C10 | H10 | 120.5° | 120.0° |
| C9 | C14 | C13 | 122.1° | 119.9° |
| C9 | C14 | H14 | 118.3° | 120.0° |
| C11 | C10 | H10 | 121.1° | 120.1° |
| C10 | C11 | C12 | 119.0° | 120.1° |
| C10 | C11 | H11 | 121.1° | 119.9° |
| C12 | C11 | H11 | 119.9° | 120.0° |
| C11 | C12 | C13 | 122.7° | 120.2° |
| C11 | C12 | O1 | 121.2° | 119.9° |
| C13 | C12 | O1 | 115.4° | 119.9° |
| C12 | C13 | C14 | 116.1° | 120.1° |
| C12 | C13 | H13 | 122.4° | 119.9° |
| C12 | O1 | HO1 | 121.2° | 106.8° |
| C14 | C13 | H13 | 121.5° | 119.9° |
| C13 | C14 | H14 | 119.6° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O3 | 161.7° | 179.8° |
| C1 | C2 | C3 | H2 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 33.5° | 0.0° |
| C1 | C2 | C3 | O2 | 179.2° | 180.0° |
| C2 | C1 | C6 | C5 | 7.2° | 0.5° |
| C2 | C1 | C6 | H6 | 172.8° | 180.0° |
| C2 | C1 | O3 | HO3 | 179.9° | 90.0° |
| C6 | C1 | C2 | C3 | 23.6° | 0.2° |
| C6 | C1 | C2 | H2 | 156.5° | 179.7° |
| C1 | C6 | C5 | C4 | 1.1° | 0.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.4° |
| C1 | C6 | C5 | C7 | 176.1° | 179.7° |
| C6 | C1 | O3 | HO3 | 16.9° | 89.7° |
| O3 | C1 | C2 | C3 | 173.3° | 180.0° |
| O3 | C1 | C2 | H2 | 6.7° | 0.0° |
| O3 | C1 | C6 | C5 | 168.9° | 179.7° |
| O3 | C1 | C6 | H6 | 11.1° | 0.3° |
| C2 | C3 | C4 | O2 | 145.1° | 180.0° |
| C2 | C3 | C4 | C5 | 28.5° | 0.0° |
| C2 | C3 | C4 | H4 | 151.5° | 180.0° |
| C2 | C3 | O2 | HO2 | 180.0° | 90.0° |
| H2 | C2 | C3 | C4 | 146.6° | 180.0° |
| H2 | C2 | C3 | O2 | 0.8° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 12.0° | 0.2° |
| C3 | C4 | C5 | C7 | 165.1° | 180.0° |
| C4 | C3 | O2 | HO2 | 34.0° | 90.0° |
| O2 | C3 | C4 | C5 | 173.6° | 180.0° |
| O2 | C3 | C4 | H4 | 6.4° | 0.0° |
| C4 | C5 | C6 | C7 | 177.3° | 179.8° |
| C4 | C5 | C6 | H6 | 178.9° | 180.0° |
| C4 | C5 | C7 | C8 | 31.9° | 180.0° |
| C4 | C5 | C7 | H7 | 148.1° | 0.0° |
| H4 | C4 | C5 | C6 | 168.0° | 179.8° |
| H4 | C4 | C5 | C7 | 14.9° | 0.0° |
| C6 | C5 | C7 | C8 | 145.3° | 0.3° |
| C6 | C5 | C7 | H7 | 34.7° | 179.8° |
| C7 | C5 | C6 | H6 | 3.8° | 0.3° |
| C5 | C7 | C8 | H7 | 179.9° | 180.0° |
| C5 | C7 | C8 | C9 | 170.7° | 180.0° |
| C5 | C7 | C8 | H8 | 9.4° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 9.3° | 180.0° |
| C7 | C8 | C9 | C14 | 176.8° | 0.0° |
| H7 | C7 | C8 | C9 | 9.4° | 0.0° |
| H7 | C7 | C8 | H8 | 170.6° | 180.0° |
| C8 | C9 | C10 | C14 | 173.8° | 179.9° |
| C8 | C9 | C10 | C11 | 175.8° | 180.0° |
| C8 | C9 | C10 | H10 | 4.2° | 0.1° |
| C8 | C9 | C14 | C13 | 179.5° | 179.8° |
| C8 | C9 | C14 | H14 | 0.5° | 0.1° |
| H8 | C8 | C9 | C10 | 170.7° | 0.0° |
| H8 | C8 | C9 | C14 | 3.2° | 179.9° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 11.4° | 0.1° |
| C9 | C10 | C11 | H11 | 168.6° | 180.0° |
| C10 | C9 | C14 | C13 | 6.7° | 0.3° |
| C10 | C9 | C14 | H14 | 173.4° | 180.0° |
| C14 | C9 | C10 | C11 | 10.5° | 0.1° |
| C14 | C9 | C10 | H10 | 169.6° | 180.0° |
| C9 | C14 | C13 | C12 | 3.5° | 0.6° |
| C9 | C14 | C13 | H14 | 179.9° | 179.7° |
| C9 | C14 | C13 | H13 | 176.5° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 8.8° | 0.3° |
| C10 | C11 | C12 | O1 | 178.1° | 180.0° |
| H10 | C10 | C11 | C12 | 168.7° | 180.0° |
| H10 | C10 | C11 | H11 | 11.4° | 0.1° |
| C11 | C12 | C13 | O1 | 169.9° | 179.7° |
| C11 | C12 | C13 | C14 | 4.6° | 0.6° |
| C11 | C12 | C13 | H13 | 175.3° | 180.0° |
| C11 | C12 | O1 | HO1 | 180.0° | 90.1° |
| H11 | C11 | C12 | C13 | 171.2° | 179.8° |
| H11 | C11 | C12 | O1 | 1.9° | 0.1° |
| C12 | C13 | C14 | H13 | 180.0° | 179.5° |
| C12 | C13 | C14 | H14 | 176.6° | 179.8° |
| C13 | C12 | O1 | HO1 | 9.9° | 90.2° |
| O1 | C12 | C13 | C14 | 174.5° | 179.7° |
| O1 | C12 | C13 | H13 | 5.4° | 0.2° |
| H13 | C13 | C14 | H14 | 3.5° | 0.3° |
