QCT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O9 | C22 | sing | 1.43Å | 1.43Å | |
| O10 | C23 | sing | 1.43Å | 1.44Å | |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| C22 | C21 | sing | 1.53Å | 1.55Å | |
| C23 | C24 | sing | 1.53Å | 1.54Å | |
| C24 | O11 | sing | 1.43Å | 1.42Å | |
| C24 | C25 | sing | 1.53Å | 1.54Å | |
| C21 | O8 | sing | 1.43Å | 1.43Å | |
| C21 | O7 | sing | 1.43Å | 1.42Å | |
| O8 | C25 | sing | 1.43Å | 1.41Å | |
| O7 | C3 | sing | 1.36Å | 1.43Å | |
| C25 | C26 | sing | 1.53Å | 1.54Å | |
| O2 | C4 | doub | 1.22Å | 1.26Å | |
| O5 | C13 | sing | 1.36Å | 1.42Å | |
| C4 | C3 | sing | 1.42Å | 1.39Å | |
| C4 | C10 | sing | 1.47Å | 1.40Å | |
| C3 | C2 | doub | 1.36Å | 1.40Å | |
| O3 | C5 | sing | 1.36Å | 1.42Å | |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C11 | sing | 1.47Å | 1.53Å | |
| C2 | O1 | sing | 1.34Å | 1.25Å | |
| C10 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.41Å | 1.40Å | Aromatic |
| C11 | C16 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | O6 | sing | 1.36Å | 1.40Å | |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| O1 | C9 | sing | 1.35Å | 1.24Å | |
| C9 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | O4 | sing | 1.36Å | 1.42Å | |
| O10 | H101 | sing | 0.97Å | 0.95Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| O9 | HO91 | sing | 0.97Å | 0.95Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| O11 | HO11 | sing | 0.97Å | 0.95Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H263 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| O5 | HO51 | sing | 0.97Å | 0.95Å | |
| O6 | HO61 | sing | 0.97Å | 0.95Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O9 | C22 | C23 | 109.0° | 109.5° |
| O9 | C22 | C21 | 109.4° | 109.5° |
| O9 | C22 | H22 | 109.6° | 109.5° |
| C22 | O9 | HO91 | 109.5° | 114.0° |
| O10 | C23 | C22 | 107.1° | 109.6° |
| O10 | C23 | C24 | 108.6° | 109.5° |
| C23 | O10 | H101 | 109.5° | 114.0° |
| O10 | C23 | H23 | 110.5° | 109.6° |
| C23 | C22 | C21 | 112.6° | 109.2° |
| C22 | C23 | C24 | 112.6° | 109.0° |
| C22 | C23 | H23 | 109.1° | 109.6° |
| C23 | C22 | H22 | 108.2° | 109.6° |
| C22 | C21 | O8 | 111.5° | 109.4° |
| C22 | C21 | O7 | 103.3° | 109.4° |
| C21 | C22 | H22 | 108.0° | 109.5° |
| C22 | C21 | H21 | 108.7° | 109.5° |
| C23 | C24 | O11 | 110.8° | 109.5° |
| C23 | C24 | C25 | 108.8° | 109.1° |
| C24 | C23 | H23 | 109.0° | 109.5° |
| C23 | C24 | H24 | 109.0° | 109.5° |
| O11 | C24 | C25 | 108.5° | 109.5° |
| O11 | C24 | H24 | 110.7° | 109.5° |
| C24 | O11 | HO11 | 109.5° | 114.0° |
| C24 | C25 | O8 | 105.1° | 109.4° |
| C24 | C25 | C26 | 111.7° | 109.5° |
| C25 | C24 | H24 | 109.1° | 109.5° |
| C24 | C25 | H25 | 108.9° | 109.5° |
| O8 | C21 | O7 | 112.3° | 109.5° |
| C21 | O8 | C25 | 119.6° | 114.1° |
| O8 | C21 | H21 | 110.4° | 109.5° |
| C21 | O7 | C3 | 116.0° | 117.0° |
| O7 | C21 | H21 | 110.4° | 109.5° |
| O8 | C25 | C26 | 111.8° | 109.5° |
| O8 | C25 | H25 | 110.6° | 109.5° |
| O7 | C3 | C4 | 120.9° | 120.3° |
| O7 | C3 | C2 | 119.6° | 120.3° |
| C26 | C25 | H25 | 108.8° | 109.5° |
| C25 | C26 | H262 | 109.5° | 109.5° |
| C25 | C26 | H263 | 109.5° | 109.4° |
| C25 | C26 | H261 | 109.5° | 109.5° |
| O2 | C4 | C3 | 122.1° | 121.3° |
| O2 | C4 | C10 | 122.6° | 121.3° |
| O5 | C13 | C12 | 120.5° | 120.0° |
| O5 | C13 | C14 | 118.1° | 120.0° |
| C13 | O5 | HO51 | 109.5° | 114.0° |
| C3 | C4 | C10 | 115.3° | 117.4° |
| C4 | C3 | C2 | 119.4° | 119.4° |
| C4 | C10 | C5 | 121.7° | 121.3° |
| C4 | C10 | C9 | 118.4° | 118.5° |
| C3 | C2 | C11 | 123.5° | 118.7° |
| C3 | C2 | O1 | 120.9° | 122.4° |
| O3 | C5 | C10 | 120.9° | 120.2° |
| O3 | C5 | C6 | 118.7° | 120.3° |
| C5 | O3 | HO3 | 109.5° | 114.0° |
| C13 | C12 | C11 | 119.2° | 119.8° |
| C12 | C13 | C14 | 121.4° | 120.0° |
| C13 | C12 | H12 | 120.4° | 120.1° |
| C12 | C11 | C2 | 121.9° | 120.0° |
| C12 | C11 | C16 | 119.5° | 119.9° |
| C11 | C12 | H12 | 120.4° | 120.1° |
| C13 | C14 | O6 | 119.0° | 120.0° |
| C13 | C14 | C15 | 119.6° | 120.2° |
| C11 | C2 | O1 | 115.6° | 118.8° |
| C2 | C11 | C16 | 118.3° | 120.1° |
| C2 | O1 | C9 | 123.7° | 122.4° |
| C5 | C10 | C9 | 119.9° | 120.2° |
| C10 | C5 | C6 | 120.4° | 119.5° |
| C10 | C9 | O1 | 122.2° | 119.8° |
| C10 | C9 | C8 | 120.2° | 119.4° |
| C11 | C16 | C15 | 120.6° | 120.0° |
| C11 | C16 | H16 | 119.7° | 120.0° |
| C5 | C6 | C7 | 119.3° | 120.2° |
| C5 | C6 | H6 | 120.4° | 119.9° |
| O6 | C14 | C15 | 121.4° | 119.9° |
| C14 | O6 | HO61 | 109.5° | 114.0° |
| C14 | C15 | C16 | 119.6° | 120.1° |
| C14 | C15 | H15 | 120.2° | 119.9° |
| O1 | C9 | C8 | 117.6° | 120.8° |
| C9 | C8 | C7 | 119.6° | 120.1° |
| C9 | C8 | H8 | 120.2° | 120.0° |
| C16 | C15 | H15 | 120.2° | 119.9° |
| C15 | C16 | H16 | 119.7° | 120.0° |
| C6 | C7 | C8 | 120.7° | 120.6° |
| C6 | C7 | O4 | 119.9° | 119.7° |
| C7 | C6 | H6 | 120.3° | 119.9° |
| C8 | C7 | O4 | 119.3° | 119.7° |
| C7 | C8 | H8 | 120.2° | 119.9° |
| C7 | O4 | HO4 | 109.5° | 114.0° |
| H262 | C26 | H263 | 109.5° | 109.5° |
| H262 | C26 | H261 | 109.5° | 109.5° |
| H263 | C26 | H261 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9 | C22 | C23 | O10 | 40.5° | 57.0° |
| O9 | C22 | C23 | C21 | 121.6° | 119.9° |
| O9 | C22 | C23 | H22 | 119.1° | 120.2° |
| O9 | C22 | C21 | H22 | 119.3° | 120.1° |
| O9 | C22 | C23 | C24 | 78.8° | 62.9° |
| O9 | C22 | C21 | O8 | 83.3° | 62.3° |
| O9 | C22 | C21 | O7 | 155.9° | 177.7° |
| O9 | C22 | C23 | H23 | 160.0° | 177.2° |
| O9 | C22 | C21 | H21 | 38.6° | 57.7° |
| O10 | C23 | C22 | C24 | 119.3° | 119.9° |
| O10 | C23 | C22 | H23 | 119.6° | 120.2° |
| O10 | C23 | C22 | C21 | 162.1° | 176.8° |
| O10 | C23 | C24 | H23 | 120.4° | 120.2° |
| O10 | C23 | C24 | O11 | 66.9° | 63.2° |
| O10 | C23 | C24 | C25 | 174.0° | 176.8° |
| O10 | C23 | C22 | H22 | 78.6° | 63.2° |
| O10 | C23 | C24 | H24 | 55.1° | 56.9° |
| C23 | C22 | C21 | H22 | 119.4° | 120.0° |
| C22 | C23 | C24 | H23 | 121.2° | 119.9° |
| C22 | C23 | C24 | O11 | 174.7° | 176.9° |
| C22 | C23 | C24 | C25 | 55.6° | 56.9° |
| C23 | C22 | C21 | O8 | 38.0° | 57.6° |
| C23 | C22 | C21 | O7 | 82.8° | 62.4° |
| C22 | C23 | O10 | H101 | 180.0° | 60.4° |
| C23 | C22 | O9 | HO91 | 180.0° | 174.7° |
| C22 | C23 | C24 | H24 | 63.3° | 63.0° |
| C23 | C22 | C21 | H21 | 159.9° | 177.6° |
| C21 | C22 | C23 | C24 | 42.8° | 57.0° |
| C22 | C21 | O8 | O7 | 115.4° | 120.0° |
| C22 | C21 | O8 | H21 | 120.9° | 120.0° |
| C22 | C21 | O7 | H21 | 116.1° | 120.0° |
| C22 | C21 | O8 | C25 | 53.0° | 61.2° |
| C22 | C21 | O7 | C3 | 177.4° | 166.0° |
| C21 | C22 | C23 | H23 | 78.4° | 62.9° |
| C21 | C22 | O9 | HO91 | 56.5° | 65.6° |
| C23 | C24 | O11 | C25 | 119.3° | 119.7° |
| C23 | C24 | O11 | H24 | 121.0° | 120.1° |
| C23 | C24 | C25 | H24 | 118.8° | 119.9° |
| C23 | C24 | C25 | O8 | 62.3° | 57.6° |
| C23 | C24 | C25 | C26 | 176.4° | 177.6° |
| C24 | C23 | O10 | H101 | 58.2° | 179.9° |
| C24 | C23 | C22 | H22 | 162.1° | 176.9° |
| C23 | C24 | O11 | HO11 | 180.0° | 180.0° |
| C23 | C24 | C25 | H25 | 56.2° | 62.4° |
| O11 | C24 | C25 | H24 | 120.6° | 120.1° |
| O11 | C24 | C25 | O8 | 177.1° | 177.6° |
| O11 | C24 | C25 | C26 | 55.8° | 62.5° |
| O11 | C24 | C23 | H23 | 53.6° | 57.0° |
| O11 | C24 | C25 | H25 | 64.4° | 57.5° |
| C24 | C25 | O8 | C21 | 65.0° | 61.2° |
| C24 | C25 | O8 | C26 | 121.3° | 120.0° |
| C24 | C25 | O8 | H25 | 117.3° | 120.0° |
| C24 | C25 | C26 | H25 | 120.2° | 120.0° |
| C25 | C24 | C23 | H23 | 65.6° | 63.0° |
| C25 | C24 | O11 | HO11 | 60.7° | 60.3° |
| C24 | C25 | C26 | H262 | 180.0° | 60.0° |
| C24 | C25 | C26 | H263 | 60.0° | 180.0° |
| C24 | C25 | C26 | H261 | 60.0° | 60.0° |
| O8 | C21 | O7 | H21 | 123.7° | 120.0° |
| O8 | C21 | O7 | C3 | 57.1° | 74.1° |
| C21 | O8 | C25 | C26 | 173.7° | 178.8° |
| O8 | C21 | C22 | H22 | 157.4° | 177.6° |
| C21 | O8 | C25 | H25 | 52.3° | 58.8° |
| O7 | C21 | O8 | C25 | 62.4° | 58.8° |
| C21 | O7 | C3 | C4 | 51.4° | 62.1° |
| C21 | O7 | C3 | C2 | 130.3° | 117.6° |
| O7 | C21 | C22 | H22 | 36.6° | 57.6° |
| O8 | C25 | C26 | H25 | 122.4° | 120.0° |
| O8 | C25 | C24 | H24 | 56.5° | 62.3° |
| O8 | C25 | C26 | H262 | 62.6° | 179.9° |
| O8 | C25 | C26 | H263 | 57.4° | 60.1° |
| O8 | C25 | C26 | H261 | 177.3° | 59.9° |
| C25 | O8 | C21 | H21 | 173.9° | 178.9° |
| O7 | C3 | C4 | O2 | 2.0° | 0.0° |
| O7 | C3 | C4 | C2 | 178.2° | 179.7° |
| O7 | C3 | C4 | C10 | 178.8° | 180.0° |
| O7 | C3 | C2 | C11 | 0.5° | 0.0° |
| O7 | C3 | C2 | O1 | 179.9° | 180.0° |
| C3 | O7 | C21 | H21 | 66.6° | 45.9° |
| C26 | C25 | C24 | H24 | 64.8° | 57.7° |
| C25 | C26 | H262 | H263 | 120.0° | 120.0° |
| C25 | C26 | H262 | H261 | 120.0° | 120.0° |
| C25 | C26 | H263 | H261 | 120.0° | 120.0° |
| O2 | C4 | C3 | C10 | 179.2° | 180.0° |
| O2 | C4 | C3 | C2 | 179.7° | 179.7° |
| O2 | C4 | C10 | C5 | 0.3° | 0.5° |
| O2 | C4 | C10 | C9 | 179.4° | 179.9° |
| O5 | C13 | C12 | C14 | 178.8° | 180.0° |
| O5 | C13 | C12 | C11 | 177.9° | 180.0° |
| O5 | C13 | C14 | O6 | 0.1° | 0.0° |
| O5 | C13 | C14 | C15 | 179.7° | 180.0° |
| O5 | C13 | C12 | H12 | 2.0° | 0.0° |
| C4 | C3 | C2 | C11 | 177.7° | 179.7° |
| C4 | C3 | C2 | O1 | 1.7° | 0.2° |
| C3 | C4 | C10 | C5 | 179.5° | 179.5° |
| C3 | C4 | C10 | C9 | 0.3° | 0.0° |
| C10 | C4 | C3 | C2 | 0.6° | 0.2° |
| C4 | C10 | C5 | O3 | 0.4° | 0.2° |
| C4 | C10 | C5 | C9 | 179.7° | 179.5° |
| C4 | C10 | C5 | C6 | 179.5° | 180.0° |
| C4 | C10 | C9 | O1 | 1.0° | 0.2° |
| C4 | C10 | C9 | C8 | 180.0° | 180.0° |
| C3 | C2 | C11 | C12 | 21.2° | 48.4° |
| C3 | C2 | C11 | O1 | 179.4° | 180.0° |
| C3 | C2 | C11 | C16 | 165.1° | 132.0° |
| C3 | C2 | O1 | C9 | 2.5° | 0.0° |
| O3 | C5 | C10 | C6 | 179.2° | 179.8° |
| O3 | C5 | C10 | C9 | 179.9° | 179.8° |
| O3 | C5 | C6 | C7 | 179.9° | 180.0° |
| O3 | C5 | C6 | H6 | 0.1° | 0.0° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | C2 | 178.3° | 179.9° |
| C13 | C12 | C11 | C16 | 4.7° | 0.3° |
| C12 | C13 | C14 | O6 | 178.9° | 180.0° |
| C12 | C13 | C14 | C15 | 0.8° | 0.0° |
| C12 | C13 | O5 | HO51 | 180.0° | 90.0° |
| C11 | C12 | C13 | C14 | 3.2° | 0.0° |
| C12 | C11 | C2 | C16 | 173.6° | 179.7° |
| C12 | C11 | C2 | O1 | 158.2° | 131.7° |
| C12 | C11 | C16 | C15 | 3.9° | 0.5° |
| C12 | C11 | C16 | H16 | 176.1° | 179.7° |
| C13 | C14 | O6 | C15 | 179.7° | 179.9° |
| C13 | C14 | C15 | C16 | 0.0° | 0.1° |
| C14 | C13 | C12 | H12 | 176.8° | 180.0° |
| C14 | C13 | O5 | HO51 | 1.1° | 90.0° |
| C13 | C14 | O6 | HO61 | 180.0° | 89.9° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C11 | C2 | O1 | C9 | 176.9° | 180.0° |
| C2 | C11 | C16 | C15 | 177.7° | 179.9° |
| C2 | C11 | C12 | H12 | 1.7° | 0.1° |
| C2 | C11 | C16 | H16 | 2.3° | 0.1° |
| C2 | O1 | C9 | C10 | 2.2° | 0.3° |
| O1 | C2 | C11 | C16 | 15.4° | 48.0° |
| C2 | O1 | C9 | C8 | 178.8° | 180.0° |
| C5 | C10 | C9 | O1 | 178.7° | 179.8° |
| C5 | C10 | C9 | C8 | 0.3° | 0.4° |
| C10 | C5 | C6 | C7 | 0.9° | 0.2° |
| C10 | C5 | C6 | H6 | 179.1° | 179.8° |
| C10 | C5 | O3 | HO3 | 0.5° | 90.2° |
| C9 | C10 | C5 | C6 | 0.7° | 0.5° |
| C10 | C9 | O1 | C8 | 179.0° | 179.8° |
| C10 | C9 | C8 | C7 | 0.0° | 0.2° |
| C10 | C9 | C8 | H8 | 179.9° | 179.7° |
| C11 | C16 | C15 | C14 | 1.5° | 0.4° |
| C11 | C16 | C15 | H16 | 180.0° | 179.8° |
| C16 | C11 | C12 | H12 | 175.3° | 179.8° |
| C11 | C16 | C15 | H15 | 178.5° | 179.8° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.7° | 0.1° |
| C5 | C6 | C7 | O4 | 179.5° | 179.9° |
| C6 | C5 | O3 | HO3 | 179.7° | 90.0° |
| O6 | C14 | C15 | C16 | 179.8° | 179.8° |
| O6 | C14 | C15 | H15 | 0.2° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.8° |
| C15 | C14 | O6 | HO61 | 0.3° | 90.0° |
| C14 | C15 | C16 | H16 | 178.5° | 179.8° |
| O1 | C9 | C8 | C7 | 179.0° | 180.0° |
| O1 | C9 | C8 | H8 | 1.0° | 0.0° |
| C9 | C8 | C7 | C6 | 0.2° | 0.1° |
| C9 | C8 | C7 | H8 | 180.0° | 179.9° |
| C9 | C8 | C7 | O4 | 179.9° | 180.0° |
| C6 | C7 | C8 | O4 | 179.9° | 179.9° |
| C6 | C7 | C8 | H8 | 179.7° | 180.0° |
| C6 | C7 | O4 | HO4 | 180.0° | 90.0° |
| C8 | C7 | O4 | HO4 | 0.1° | 89.9° |
| C8 | C7 | C6 | H6 | 179.3° | 180.0° |
| O4 | C7 | C8 | H8 | 0.1° | 0.1° |
| O4 | C7 | C6 | H6 | 0.6° | 0.1° |
| H101 | O10 | C23 | H23 | 61.4° | 59.9° |
| H23 | C23 | C22 | H22 | 41.0° | 57.0° |
| H23 | C23 | C24 | H24 | 175.5° | 177.1° |
| H22 | C22 | O9 | HO91 | 61.8° | 54.5° |
| H22 | C22 | C21 | H21 | 80.7° | 62.5° |
| H24 | C24 | O11 | HO11 | 59.0° | 59.9° |
| H24 | C24 | C25 | H25 | 175.0° | 177.7° |
| H25 | C25 | C26 | H262 | 59.8° | 60.0° |
| H25 | C25 | C26 | H263 | 179.8° | 60.0° |
| H25 | C25 | C26 | H261 | 60.2° | 180.0° |
| H262 | C26 | H263 | H261 | 120.0° | 120.0° |
| H15 | C15 | C16 | H16 | 1.5° | 0.0° |
