QOI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O19 | C12 | sing | 1.36Å | 1.35Å | |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| O16 | C10 | doub | 1.21Å | 1.23Å | |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.48Å | 1.40Å | |
| C9 | C8 | doub | 1.41Å | 1.41Å | Aromatic |
| C10 | C4 | sing | 1.48Å | 1.40Å | |
| C14 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | O18 | sing | 1.36Å | 1.36Å | |
| C8 | C7 | sing | 1.47Å | 1.41Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C3 | sing | 1.48Å | 1.40Å | |
| C7 | O15 | doub | 1.22Å | 1.23Å | |
| C3 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | O17 | sing | 1.36Å | 1.36Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| O19 | H5 | sing | 0.97Å | 0.95Å | |
| O18 | H6 | sing | 0.97Å | 0.95Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| O17 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O19 | C12 | C11 | 119.6° | 119.7° |
| O19 | C12 | C13 | 120.1° | 119.8° |
| C12 | O19 | H5 | 109.5° | 114.0° |
| C11 | C12 | C13 | 120.2° | 120.5° |
| C12 | C11 | C9 | 120.6° | 119.9° |
| C12 | C11 | H4 | 119.7° | 120.1° |
| C12 | C13 | C14 | 119.3° | 120.3° |
| C12 | C13 | H3 | 120.3° | 119.9° |
| C11 | C9 | C10 | 119.7° | 120.5° |
| C11 | C9 | C8 | 119.7° | 119.8° |
| C9 | C11 | H4 | 119.7° | 120.0° |
| O16 | C10 | C9 | 120.4° | 120.5° |
| O16 | C10 | C4 | 120.3° | 120.5° |
| C13 | C14 | C8 | 121.4° | 119.8° |
| C13 | C14 | O18 | 120.8° | 120.1° |
| C14 | C13 | H3 | 120.4° | 119.8° |
| C10 | C9 | C8 | 120.6° | 119.7° |
| C9 | C10 | C4 | 119.3° | 119.1° |
| C9 | C8 | C14 | 118.8° | 119.7° |
| C9 | C8 | C7 | 119.9° | 119.7° |
| C10 | C4 | C5 | 119.8° | 120.6° |
| C10 | C4 | C3 | 120.4° | 119.6° |
| C8 | C14 | O18 | 117.8° | 120.1° |
| C14 | C8 | C7 | 121.3° | 120.6° |
| C14 | O18 | H6 | 109.5° | 114.0° |
| C8 | C7 | C3 | 119.4° | 119.4° |
| C8 | C7 | O15 | 120.6° | 120.3° |
| C5 | C4 | C3 | 119.8° | 119.8° |
| C4 | C5 | C6 | 120.4° | 120.0° |
| C4 | C5 | H1 | 119.8° | 120.0° |
| C4 | C3 | C7 | 120.4° | 119.7° |
| C4 | C3 | C2 | 118.9° | 119.6° |
| C5 | C6 | C1 | 120.3° | 120.6° |
| C6 | C5 | H1 | 119.8° | 120.0° |
| C5 | C6 | H2 | 119.9° | 119.7° |
| C3 | C7 | O15 | 120.0° | 120.4° |
| C7 | C3 | C2 | 120.8° | 120.6° |
| C3 | C2 | C1 | 121.4° | 119.7° |
| C3 | C2 | O17 | 117.8° | 120.2° |
| C6 | C1 | C2 | 119.3° | 120.4° |
| C1 | C6 | H2 | 119.8° | 119.7° |
| C6 | C1 | H7 | 120.3° | 119.8° |
| C1 | C2 | O17 | 120.9° | 120.1° |
| C2 | C1 | H7 | 120.4° | 119.8° |
| C2 | O17 | H8 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O19 | C12 | C11 | C13 | 179.8° | 180.0° |
| O19 | C12 | C11 | C9 | 179.7° | 180.0° |
| O19 | C12 | C13 | C14 | 179.7° | 180.0° |
| O19 | C12 | C13 | H3 | 0.3° | 0.0° |
| O19 | C12 | C11 | H4 | 0.3° | 0.1° |
| C12 | C11 | C9 | H4 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C12 | C11 | C9 | C10 | 179.9° | 180.0° |
| C12 | C11 | C9 | C8 | 0.0° | 0.1° |
| C11 | C12 | C13 | H3 | 179.8° | 180.0° |
| C11 | C12 | O19 | H5 | 180.0° | 90.0° |
| C13 | C12 | C11 | C9 | 0.1° | 0.0° |
| C12 | C13 | C14 | H3 | 180.0° | 180.0° |
| C12 | C13 | C14 | C8 | 0.2° | 0.0° |
| C12 | C13 | C14 | O18 | 179.9° | 180.0° |
| C13 | C12 | C11 | H4 | 179.9° | 180.0° |
| C13 | C12 | O19 | H5 | 0.2° | 90.0° |
| C11 | C9 | C10 | O16 | 0.3° | 13.7° |
| C11 | C9 | C10 | C8 | 179.9° | 179.9° |
| C11 | C9 | C10 | C4 | 179.9° | 166.3° |
| C11 | C9 | C8 | C14 | 0.0° | 0.1° |
| C11 | C9 | C8 | C7 | 180.0° | 179.8° |
| O16 | C10 | C9 | C4 | 179.9° | 179.9° |
| O16 | C10 | C9 | C8 | 179.8° | 166.3° |
| O16 | C10 | C4 | C5 | 0.2° | 13.7° |
| O16 | C10 | C4 | C3 | 179.8° | 166.5° |
| C13 | C14 | C8 | C9 | 0.1° | 0.0° |
| C13 | C14 | C8 | O18 | 179.8° | 180.0° |
| C13 | C14 | C8 | C7 | 179.9° | 179.7° |
| C13 | C14 | O18 | H6 | 179.8° | 90.0° |
| C10 | C9 | C8 | C14 | 179.9° | 180.0° |
| C10 | C9 | C8 | C7 | 0.0° | 0.3° |
| C9 | C10 | C4 | C5 | 179.9° | 166.2° |
| C9 | C10 | C4 | C3 | 0.1° | 13.6° |
| C10 | C9 | C11 | H4 | 0.1° | 0.1° |
| C8 | C9 | C10 | C4 | 0.1° | 13.8° |
| C9 | C8 | C14 | C7 | 179.9° | 179.7° |
| C9 | C8 | C14 | O18 | 179.9° | 179.9° |
| C9 | C8 | C7 | C3 | 0.2° | 13.5° |
| C9 | C8 | C7 | O15 | 179.9° | 166.5° |
| C8 | C9 | C11 | H4 | 180.0° | 180.0° |
| C10 | C4 | C5 | C3 | 180.0° | 179.8° |
| C10 | C4 | C5 | C6 | 179.9° | 179.8° |
| C10 | C4 | C3 | C7 | 0.1° | 0.2° |
| C10 | C4 | C3 | C2 | 180.0° | 179.8° |
| C10 | C4 | C5 | H1 | 0.1° | 0.3° |
| C14 | C8 | C7 | C3 | 179.8° | 166.2° |
| C14 | C8 | C7 | O15 | 0.1° | 13.8° |
| C8 | C14 | C13 | H3 | 179.8° | 180.0° |
| C8 | C14 | O18 | H6 | 0.1° | 90.0° |
| O18 | C14 | C8 | C7 | 0.2° | 0.2° |
| O18 | C14 | C13 | H3 | 0.1° | 0.0° |
| C8 | C7 | C3 | C4 | 0.2° | 13.8° |
| C8 | C7 | C3 | O15 | 179.9° | 180.0° |
| C8 | C7 | C3 | C2 | 179.8° | 166.2° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C5 | C4 | C3 | C7 | 179.9° | 180.0° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C4 | C5 | C6 | C1 | 0.1° | 0.0° |
| C4 | C5 | C6 | H2 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | C3 | C7 | C2 | 180.0° | 179.9° |
| C4 | C3 | C7 | O15 | 179.9° | 166.2° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C4 | C3 | C2 | O17 | 179.8° | 180.0° |
| C3 | C4 | C5 | H1 | 179.9° | 180.0° |
| C5 | C6 | C1 | H2 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.1° | 0.0° |
| C5 | C6 | C1 | H7 | 179.9° | 180.0° |
| C7 | C3 | C2 | C1 | 179.9° | 179.9° |
| C7 | C3 | C2 | O17 | 0.1° | 0.0° |
| O15 | C7 | C3 | C2 | 0.0° | 13.8° |
| C3 | C2 | C1 | C6 | 0.0° | 0.0° |
| C3 | C2 | C1 | O17 | 179.8° | 180.0° |
| C3 | C2 | C1 | H7 | 180.0° | 180.0° |
| C3 | C2 | O17 | H8 | 0.1° | 90.0° |
| C6 | C1 | C2 | H7 | 180.0° | 180.0° |
| C6 | C1 | C2 | O17 | 179.8° | 180.0° |
| C1 | C6 | C5 | H1 | 179.9° | 180.0° |
| C2 | C1 | C6 | H2 | 179.9° | 180.0° |
| C1 | C2 | O17 | H8 | 179.9° | 90.1° |
| O17 | C2 | C1 | H7 | 0.2° | 0.0° |
| H1 | C5 | C6 | H2 | 0.1° | 0.0° |
| H2 | C6 | C1 | H7 | 0.1° | 0.0° |
