QZI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C1 | O3 | sing | 1.43Å | 1.43Å | |
| C1 | C4 | sing | 1.53Å | 1.50Å | |
| C1 | C5 | sing | 1.53Å | 1.52Å | |
| C2 | O6 | doub | 1.21Å | 1.25Å | |
| C2 | O7 | sing | 1.34Å | 1.28Å | |
| O3 | C8 | sing | 1.36Å | 1.39Å | |
| C8 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | C10 | sing | 1.39Å | 1.37Å | Aromatic |
| C9 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C13 | doub | 1.38Å | 1.36Å | Aromatic |
| C11 | C15 | doub | 1.38Å | 1.33Å | Aromatic |
| C13 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | H21 | sing | 1.09Å | 1.10Å | |
| C4 | H19 | sing | 1.09Å | 1.10Å | |
| C4 | H20 | sing | 1.09Å | 1.10Å | |
| C5 | H24 | sing | 1.09Å | 1.10Å | |
| C5 | H23 | sing | 1.09Å | 1.10Å | |
| C5 | H22 | sing | 1.09Å | 1.10Å | |
| O7 | H5 | sing | 0.97Å | 0.95Å | |
| C9 | CL12 | sing | 1.74Å | 1.70Å | |
| C11 | CL16 | sing | 1.74Å | 1.63Å | |
| C15 | CL18 | sing | 1.74Å | 1.71Å | |
| C13 | CL17 | sing | 1.74Å | 1.70Å | |
| C10 | CL14 | sing | 1.74Å | 1.70Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O3 | 112.8° | 109.5° |
| C2 | C1 | C4 | 112.7° | 109.5° |
| C2 | C1 | C5 | 109.6° | 109.4° |
| C1 | C2 | O6 | 116.1° | 120.0° |
| C1 | C2 | O7 | 123.7° | 120.0° |
| O3 | C1 | C4 | 107.3° | 109.5° |
| O3 | C1 | C5 | 105.3° | 109.5° |
| C1 | O3 | C8 | 124.2° | 117.0° |
| C4 | C1 | C5 | 108.8° | 109.5° |
| C1 | C4 | H21 | 109.5° | 109.5° |
| C1 | C4 | H19 | 109.5° | 109.4° |
| C1 | C4 | H20 | 109.5° | 109.5° |
| C1 | C5 | H24 | 109.5° | 109.5° |
| C1 | C5 | H23 | 109.4° | 109.4° |
| C1 | C5 | H22 | 109.4° | 109.4° |
| O6 | C2 | O7 | 120.1° | 120.0° |
| C2 | O7 | H5 | 109.5° | 117.0° |
| O3 | C8 | C9 | 122.9° | 120.0° |
| O3 | C8 | C10 | 118.2° | 120.1° |
| C9 | C8 | C10 | 118.7° | 119.9° |
| C8 | C9 | C11 | 116.9° | 120.0° |
| C8 | C9 | CL12 | 118.4° | 120.0° |
| C8 | C10 | C13 | 123.0° | 119.9° |
| C8 | C10 | CL14 | 121.4° | 120.0° |
| C9 | C11 | C15 | 124.7° | 120.0° |
| C11 | C9 | CL12 | 124.7° | 120.0° |
| C9 | C11 | CL16 | 121.1° | 120.0° |
| C10 | C13 | C15 | 118.6° | 120.1° |
| C10 | C13 | CL17 | 123.4° | 120.0° |
| C13 | C10 | CL14 | 115.6° | 120.0° |
| C11 | C15 | C13 | 118.1° | 120.1° |
| C15 | C11 | CL16 | 114.2° | 120.0° |
| C11 | C15 | CL18 | 120.6° | 120.0° |
| C13 | C15 | CL18 | 121.2° | 119.9° |
| C15 | C13 | CL17 | 118.0° | 120.0° |
| H21 | C4 | H19 | 109.5° | 109.5° |
| H21 | C4 | H20 | 109.4° | 109.5° |
| H19 | C4 | H20 | 109.5° | 109.5° |
| H24 | C5 | H23 | 109.5° | 109.5° |
| H24 | C5 | H22 | 109.5° | 109.5° |
| H23 | C5 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O3 | C4 | 124.8° | 120.0° |
| C2 | C1 | O3 | C5 | 119.4° | 120.0° |
| C2 | C1 | C4 | C5 | 121.7° | 120.0° |
| C1 | C2 | O6 | O7 | 176.8° | 180.0° |
| C2 | C1 | O3 | C8 | 103.4° | 180.0° |
| C2 | C1 | C4 | H21 | 180.0° | 60.0° |
| C2 | C1 | C4 | H19 | 60.0° | 180.0° |
| C2 | C1 | C4 | H20 | 60.0° | 60.0° |
| C2 | C1 | C5 | H24 | 180.0° | 60.0° |
| C2 | C1 | C5 | H23 | 60.0° | 180.0° |
| C2 | C1 | C5 | H22 | 60.0° | 60.0° |
| C1 | C2 | O7 | H5 | 176.5° | 180.0° |
| O3 | C1 | C4 | C5 | 113.4° | 120.0° |
| O3 | C1 | C2 | O6 | 49.0° | 0.0° |
| O3 | C1 | C2 | O7 | 134.3° | 180.0° |
| C1 | O3 | C8 | C9 | 88.0° | 90.0° |
| C1 | O3 | C8 | C10 | 97.3° | 89.9° |
| O3 | C1 | C4 | H21 | 55.2° | 180.0° |
| O3 | C1 | C4 | H19 | 64.8° | 60.0° |
| O3 | C1 | C4 | H20 | 175.1° | 60.0° |
| O3 | C1 | C5 | H24 | 58.4° | 60.0° |
| O3 | C1 | C5 | H23 | 178.4° | 60.0° |
| O3 | C1 | C5 | H22 | 61.6° | 180.0° |
| C4 | C1 | C2 | O6 | 170.8° | 120.0° |
| C4 | C1 | C2 | O7 | 12.6° | 60.0° |
| C4 | C1 | O3 | C8 | 21.4° | 60.0° |
| C1 | C4 | H21 | H19 | 120.0° | 120.0° |
| C1 | C4 | H21 | H20 | 120.0° | 120.0° |
| C1 | C4 | H19 | H20 | 120.0° | 120.0° |
| C4 | C1 | C5 | H24 | 56.3° | 180.0° |
| C4 | C1 | C5 | H23 | 63.7° | 60.0° |
| C4 | C1 | C5 | H22 | 176.3° | 59.9° |
| C5 | C1 | C2 | O6 | 67.9° | 120.0° |
| C5 | C1 | C2 | O7 | 108.8° | 60.0° |
| C5 | C1 | O3 | C8 | 137.1° | 60.1° |
| C5 | C1 | C4 | H21 | 58.3° | 60.0° |
| C5 | C1 | C4 | H19 | 178.3° | 60.0° |
| C5 | C1 | C4 | H20 | 61.7° | 180.0° |
| C1 | C5 | H24 | H23 | 120.0° | 119.9° |
| C1 | C5 | H24 | H22 | 120.0° | 120.0° |
| C1 | C5 | H23 | H22 | 120.0° | 119.9° |
| O6 | C2 | O7 | H5 | 0.0° | 0.0° |
| O3 | C8 | C9 | C10 | 174.7° | 179.9° |
| O3 | C8 | C9 | C11 | 174.5° | 179.5° |
| O3 | C8 | C10 | C13 | 176.0° | 180.0° |
| O3 | C8 | C9 | CL12 | 5.4° | 0.1° |
| O3 | C8 | C10 | CL14 | 7.1° | 0.2° |
| C8 | C9 | C11 | CL12 | 179.9° | 179.4° |
| C9 | C8 | C10 | C13 | 1.1° | 0.1° |
| C8 | C9 | C11 | C15 | 1.7° | 0.8° |
| C8 | C9 | C11 | CL16 | 179.8° | 179.7° |
| C9 | C8 | C10 | CL14 | 178.0° | 179.7° |
| C10 | C8 | C9 | C11 | 0.2° | 0.6° |
| C8 | C10 | C13 | CL14 | 177.0° | 179.8° |
| C8 | C10 | C13 | C15 | 1.0° | 0.2° |
| C10 | C8 | C9 | CL12 | 179.9° | 180.0° |
| C8 | C10 | C13 | CL17 | 175.5° | 179.8° |
| C9 | C11 | C15 | CL16 | 178.2° | 179.5° |
| C9 | C11 | C15 | C13 | 1.8° | 0.4° |
| C9 | C11 | C15 | CL18 | 178.2° | 179.5° |
| C10 | C13 | C15 | C11 | 0.4° | 0.0° |
| C10 | C13 | C15 | CL17 | 176.7° | 180.0° |
| C10 | C13 | C15 | CL18 | 176.8° | 180.0° |
| C11 | C15 | C13 | CL18 | 176.4° | 179.9° |
| C15 | C11 | C9 | CL12 | 178.4° | 179.8° |
| C11 | C15 | C13 | CL17 | 177.1° | 180.0° |
| C13 | C15 | C11 | CL16 | 180.0° | 180.0° |
| C15 | C13 | C10 | CL14 | 178.0° | 180.0° |
| H21 | C4 | H19 | H20 | 120.0° | 120.0° |
| H24 | C5 | H23 | H22 | 120.0° | 120.1° |
| CL12 | C9 | C11 | CL16 | 0.4° | 0.3° |
| CL16 | C11 | C15 | CL18 | 3.6° | 0.0° |
| CL18 | C15 | C13 | CL17 | 6.5° | 0.0° |
| CL17 | C13 | C10 | CL14 | 1.5° | 0.0° |
