APG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C12 | sing | 1.51Å | 1.55Å | |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C12 | O17 | sing | 1.43Å | 1.43Å | |
| C12 | C13 | sing | 1.51Å | 1.55Å | |
| C12 | C14 | sing | 1.53Å | 1.54Å | |
| O17 | HO17 | sing | 0.97Å | 0.95Å | |
| C13 | O14 | doub | 1.21Å | 1.23Å | |
| C13 | O15 | sing | 1.34Å | 1.23Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C14 | H143 | sing | 1.09Å | 1.11Å | |
| O15 | HO15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.7° | 120.0° |
| C2 | C1 | H1 | 120.4° | 120.0° |
| C1 | C2 | C3 | 120.5° | 120.0° |
| C1 | C2 | H2 | 120.2° | 120.0° |
| C6 | C1 | H1 | 119.9° | 120.0° |
| C1 | C6 | C5 | 119.9° | 120.0° |
| C1 | C6 | H6 | 120.1° | 120.0° |
| C3 | C2 | H2 | 119.3° | 120.0° |
| C2 | C3 | C4 | 119.5° | 120.0° |
| C2 | C3 | C12 | 118.0° | 120.0° |
| C4 | C3 | C12 | 122.4° | 120.0° |
| C3 | C4 | C5 | 120.0° | 120.0° |
| C3 | C4 | H4 | 120.3° | 120.0° |
| C3 | C12 | O17 | 115.2° | 109.5° |
| C3 | C12 | C13 | 116.1° | 109.5° |
| C3 | C12 | C14 | 99.5° | 109.5° |
| C5 | C4 | H4 | 119.7° | 120.0° |
| C4 | C5 | C6 | 120.4° | 120.0° |
| C4 | C5 | H5 | 119.8° | 120.0° |
| C6 | C5 | H5 | 119.7° | 120.0° |
| C5 | C6 | H6 | 120.0° | 120.0° |
| O17 | C12 | C13 | 110.1° | 109.4° |
| O17 | C12 | C14 | 108.9° | 109.4° |
| C12 | O17 | HO17 | 115.3° | 106.8° |
| C13 | C12 | C14 | 105.8° | 109.5° |
| C12 | C13 | O14 | 121.3° | 120.1° |
| C12 | C13 | O15 | 117.6° | 120.0° |
| C12 | C14 | H141 | 99.5° | 109.4° |
| C12 | C14 | H142 | 116.0° | 109.5° |
| C12 | C14 | H143 | 116.1° | 109.5° |
| O14 | C13 | O15 | 121.0° | 119.9° |
| C13 | O15 | HO15 | 117.7° | 120.1° |
| H141 | C14 | H142 | 116.0° | 109.5° |
| H141 | C14 | H143 | 116.1° | 109.4° |
| H142 | C14 | H143 | 94.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.4° | 0.2° |
| C1 | C2 | C3 | C12 | 176.1° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.1° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.0° |
| C6 | C1 | C2 | H2 | 179.7° | 180.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| H1 | C1 | C2 | C3 | 179.7° | 180.0° |
| H1 | C1 | C2 | H2 | 0.4° | 0.0° |
| H1 | C1 | C6 | C5 | 179.8° | 179.9° |
| H1 | C1 | C6 | H6 | 0.2° | 0.0° |
| C2 | C3 | C4 | C12 | 175.6° | 179.8° |
| C2 | C3 | C4 | C5 | 0.3° | 0.4° |
| C2 | C3 | C4 | H4 | 179.8° | 180.0° |
| C2 | C3 | C12 | O17 | 12.2° | 29.9° |
| C2 | C3 | C12 | C13 | 143.1° | 90.0° |
| C2 | C3 | C12 | C14 | 104.0° | 149.9° |
| H2 | C2 | C3 | C4 | 179.6° | 179.7° |
| H2 | C2 | C3 | C12 | 3.8° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 179.5° |
| C3 | C4 | C5 | C6 | 0.1° | 0.4° |
| C3 | C4 | C5 | H5 | 179.9° | 179.7° |
| C4 | C3 | C12 | O17 | 172.1° | 150.3° |
| C4 | C3 | C12 | C13 | 41.3° | 89.8° |
| C4 | C3 | C12 | C14 | 71.6° | 30.3° |
| C12 | C3 | C4 | C5 | 175.8° | 179.8° |
| C12 | C3 | C4 | H4 | 4.2° | 0.2° |
| C3 | C12 | O17 | C13 | 133.7° | 120.0° |
| C3 | C12 | O17 | C14 | 110.8° | 120.0° |
| C3 | C12 | C13 | C14 | 109.3° | 120.1° |
| C3 | C12 | O17 | HO17 | 180.0° | 60.0° |
| C3 | C12 | C13 | O14 | 45.4° | 120.0° |
| C3 | C12 | C13 | O15 | 137.1° | 60.1° |
| C3 | C12 | C14 | H141 | 180.0° | 60.0° |
| C3 | C12 | C14 | H142 | 54.8° | 180.0° |
| C3 | C12 | C14 | H143 | 54.7° | 60.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 180.0° | 179.8° |
| H4 | C4 | C5 | C6 | 179.9° | 179.9° |
| H4 | C4 | C5 | H5 | 0.1° | 0.2° |
| H5 | C5 | C6 | H6 | 0.0° | 0.1° |
| O17 | C12 | C13 | C14 | 117.5° | 119.9° |
| O17 | C12 | C13 | O14 | 178.7° | 0.0° |
| O17 | C12 | C13 | O15 | 3.9° | 180.0° |
| O17 | C12 | C14 | H141 | 59.0° | 180.0° |
| O17 | C12 | C14 | H142 | 66.2° | 60.0° |
| O17 | C12 | C14 | H143 | 175.7° | 60.1° |
| C13 | C12 | O17 | HO17 | 46.3° | 60.0° |
| C12 | C13 | O14 | O15 | 177.3° | 179.9° |
| C13 | C12 | C14 | H141 | 59.3° | 60.1° |
| C13 | C12 | C14 | H142 | 175.6° | 60.0° |
| C13 | C12 | C14 | H143 | 66.0° | 180.0° |
| C12 | C13 | O15 | HO15 | 180.0° | 180.0° |
| C14 | C12 | O17 | HO17 | 69.2° | 180.0° |
| C14 | C12 | C13 | O14 | 63.8° | 119.9° |
| C14 | C12 | C13 | O15 | 113.6° | 60.0° |
| C12 | C14 | H141 | H142 | 125.2° | 120.1° |
| C12 | C14 | H141 | H143 | 125.3° | 120.0° |
| C12 | C14 | H142 | H143 | 121.9° | 120.1° |
| O14 | C13 | O15 | HO15 | 2.6° | 0.1° |
| H141 | C14 | H142 | H143 | 121.9° | 119.9° |
