PIT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | O3 | sing | 1.36Å | 1.36Å | |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | O2 | sing | 1.36Å | 1.36Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C7 | sing | 1.47Å | 1.49Å | |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.34Å | 1.34Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.47Å | 1.49Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | OAD | sing | 1.36Å | 1.35Å | |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | O1 | sing | 1.36Å | 1.36Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| O2 | HA | sing | 0.97Å | 0.95Å | |
| O3 | H3 | sing | 0.97Å | 0.95Å | |
| OAD | HAD | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 120.8° | 120.1° |
| C6 | C1 | O3 | 121.5° | 120.0° |
| C1 | C6 | C5 | 119.2° | 119.9° |
| C1 | C6 | H6 | 120.4° | 120.0° |
| C2 | C1 | O3 | 117.7° | 120.0° |
| C1 | C2 | C3 | 119.7° | 120.2° |
| C1 | C2 | H2 | 120.1° | 119.8° |
| C1 | O3 | H3 | 109.5° | 114.0° |
| C3 | C2 | H2 | 120.1° | 119.9° |
| C2 | C3 | O2 | 119.1° | 119.9° |
| C2 | C3 | C4 | 120.2° | 120.1° |
| O2 | C3 | C4 | 120.7° | 119.9° |
| C3 | O2 | HA | 109.5° | 114.0° |
| C3 | C4 | C5 | 120.4° | 119.9° |
| C3 | C4 | H4 | 119.8° | 120.1° |
| C5 | C4 | H4 | 119.8° | 120.1° |
| C4 | C5 | C7 | 118.8° | 120.1° |
| C4 | C5 | C6 | 119.7° | 119.8° |
| C7 | C5 | C6 | 121.5° | 120.1° |
| C5 | C7 | C8 | 116.8° | 120.0° |
| C5 | C7 | H7 | 121.6° | 120.0° |
| C5 | C6 | H6 | 120.4° | 120.1° |
| C8 | C7 | H7 | 121.6° | 120.0° |
| C7 | C8 | C9 | 127.7° | 120.0° |
| C7 | C8 | H8 | 116.2° | 120.0° |
| C9 | C8 | H8 | 116.1° | 120.0° |
| C8 | C9 | C10 | 122.9° | 120.1° |
| C8 | C9 | C14 | 117.8° | 120.1° |
| C10 | C9 | C14 | 119.3° | 119.8° |
| C9 | C10 | C11 | 119.1° | 119.9° |
| C9 | C10 | H10 | 120.4° | 120.1° |
| C9 | C14 | C13 | 121.6° | 120.0° |
| C9 | C14 | H14 | 119.2° | 120.0° |
| C11 | C10 | H10 | 120.4° | 120.0° |
| C10 | C11 | OAD | 118.8° | 120.0° |
| C10 | C11 | C12 | 121.2° | 119.9° |
| OAD | C11 | C12 | 120.0° | 120.0° |
| C11 | OAD | HAD | 109.5° | 114.0° |
| C11 | C12 | O1 | 121.2° | 119.9° |
| C11 | C12 | C13 | 120.0° | 120.2° |
| O1 | C12 | C13 | 118.8° | 119.9° |
| C12 | O1 | H1 | 109.5° | 114.0° |
| C12 | C13 | H13 | 120.6° | 119.9° |
| C12 | C13 | C14 | 118.7° | 120.2° |
| H13 | C13 | C14 | 120.6° | 119.9° |
| C13 | C14 | H14 | 119.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | O3 | 180.0° | 179.8° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.5° | 0.0° |
| C1 | C6 | C5 | C7 | 179.9° | 180.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C6 | C1 | O3 | H3 | 72.2° | 90.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | O2 | 179.7° | 179.9° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.0° |
| C2 | C1 | C6 | H6 | 179.5° | 179.9° |
| C2 | C1 | O3 | H3 | 107.8° | 89.7° |
| O3 | C1 | C2 | C3 | 179.9° | 179.8° |
| O3 | C1 | C2 | H2 | 0.1° | 0.3° |
| O3 | C1 | C6 | C5 | 179.5° | 179.7° |
| O3 | C1 | C6 | H6 | 0.5° | 0.2° |
| C2 | C3 | O2 | C4 | 179.3° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.1° |
| C2 | C3 | C4 | H4 | 179.6° | 180.0° |
| C2 | C3 | O2 | HA | 133.4° | 90.0° |
| H2 | C2 | C3 | O2 | 0.3° | 0.0° |
| H2 | C2 | C3 | C4 | 179.7° | 180.0° |
| O2 | C3 | C4 | C5 | 179.7° | 179.9° |
| O2 | C3 | C4 | H4 | 0.3° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C7 | 179.7° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C4 | C3 | O2 | HA | 47.3° | 90.0° |
| C4 | C5 | C7 | C6 | 179.7° | 180.0° |
| C4 | C5 | C6 | H6 | 179.6° | 179.9° |
| C4 | C5 | C7 | C8 | 0.3° | 180.0° |
| C4 | C5 | C7 | H7 | 179.7° | 0.1° |
| H4 | C4 | C5 | C7 | 0.3° | 0.1° |
| H4 | C4 | C5 | C6 | 180.0° | 179.9° |
| C7 | C5 | C6 | H6 | 0.1° | 0.1° |
| C5 | C7 | C8 | H7 | 180.0° | 179.9° |
| C5 | C7 | C8 | C9 | 180.0° | 180.0° |
| C5 | C7 | C8 | H8 | 0.0° | 0.1° |
| C6 | C5 | C7 | C8 | 180.0° | 0.0° |
| C6 | C5 | C7 | H7 | 0.0° | 179.9° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.3° | 180.0° |
| C7 | C8 | C9 | C14 | 179.8° | 0.3° |
| H7 | C7 | C8 | C9 | 0.0° | 0.1° |
| H7 | C7 | C8 | H8 | 180.0° | 180.0° |
| C8 | C9 | C10 | C14 | 179.9° | 179.7° |
| C8 | C9 | C10 | C11 | 179.7° | 180.0° |
| C8 | C9 | C10 | H10 | 0.2° | 0.1° |
| C8 | C9 | C14 | C13 | 179.9° | 179.7° |
| C8 | C9 | C14 | H14 | 0.1° | 0.0° |
| H8 | C8 | C9 | C10 | 179.7° | 0.1° |
| H8 | C8 | C9 | C14 | 0.2° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | OAD | 179.8° | 179.9° |
| C9 | C10 | C11 | C12 | 0.2° | 0.0° |
| C10 | C9 | C14 | C13 | 0.0° | 0.6° |
| C10 | C9 | C14 | H14 | 180.0° | 179.7° |
| C14 | C9 | C10 | C11 | 0.1° | 0.3° |
| C14 | C9 | C10 | H10 | 179.9° | 179.7° |
| C9 | C14 | C13 | C12 | 0.0° | 0.6° |
| C9 | C14 | C13 | H13 | 180.0° | 179.7° |
| C9 | C14 | C13 | H14 | 180.0° | 179.7° |
| C10 | C11 | OAD | C12 | 180.0° | 179.9° |
| C10 | C11 | C12 | O1 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C10 | C11 | OAD | HAD | 49.5° | 90.0° |
| H10 | C10 | C11 | OAD | 0.2° | 0.0° |
| H10 | C10 | C11 | C12 | 179.8° | 179.9° |
| OAD | C11 | C12 | O1 | 0.1° | 0.1° |
| OAD | C11 | C12 | C13 | 179.8° | 179.9° |
| C11 | C12 | O1 | C13 | 179.8° | 180.0° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.3° |
| C11 | C12 | O1 | H1 | 38.0° | 89.9° |
| C12 | C11 | OAD | HAD | 130.5° | 90.1° |
| O1 | C12 | C13 | H13 | 0.1° | 0.0° |
| O1 | C12 | C13 | C14 | 179.9° | 179.7° |
| C12 | C13 | H13 | C14 | 180.0° | 179.7° |
| C12 | C13 | C14 | H14 | 180.0° | 179.7° |
| C13 | C12 | O1 | H1 | 142.2° | 90.0° |
| H13 | C13 | C14 | H14 | 0.0° | 0.0° |
