OAL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.36Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | HC1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.39Å | 1.44Å | Aromatic |
| C2 | HC2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.41Å | 1.42Å | Aromatic |
| C3 | C10 | sing | 1.48Å | 1.40Å | |
| C4 | C5 | sing | 1.40Å | 1.43Å | Aromatic |
| C4 | C7 | sing | 1.47Å | 1.40Å | |
| C5 | C6 | doub | 1.39Å | 1.36Å | Aromatic |
| C5 | O1 | sing | 1.36Å | 1.41Å | |
| C6 | HC6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.47Å | 1.40Å | |
| C7 | O2 | doub | 1.22Å | 1.21Å | |
| C8 | C9 | doub | 1.41Å | 1.43Å | Aromatic |
| C8 | C11 | sing | 1.40Å | 1.43Å | Aromatic |
| C9 | C10 | sing | 1.48Å | 1.40Å | |
| C9 | C14 | sing | 1.39Å | 1.43Å | Aromatic |
| C10 | O6 | doub | 1.22Å | 1.23Å | |
| C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | O3 | sing | 1.36Å | 1.44Å | |
| C12 | C13 | sing | 1.38Å | 1.43Å | Aromatic |
| C12 | C15 | sing | 1.51Å | 1.53Å | |
| C13 | C14 | doub | 1.39Å | 1.37Å | Aromatic |
| C13 | HC13 | sing | 1.08Å | 1.10Å | |
| C14 | HC14 | sing | 1.08Å | 1.10Å | |
| C15 | C16 | sing | 1.51Å | 1.49Å | |
| C15 | H151 | sing | 1.09Å | 1.12Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| C16 | O5 | doub | 1.21Å | 1.23Å | |
| C16 | O4 | sing | 1.34Å | 1.37Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.7° | 120.5° |
| C2 | C1 | HC1 | 117.6° | 119.8° |
| C1 | C2 | C3 | 119.7° | 120.1° |
| C1 | C2 | HC2 | 117.5° | 119.9° |
| C6 | C1 | HC1 | 121.8° | 119.8° |
| C1 | C6 | C5 | 121.1° | 120.4° |
| C1 | C6 | HC6 | 121.6° | 119.8° |
| C3 | C2 | HC2 | 122.8° | 120.0° |
| C2 | C3 | C4 | 119.3° | 119.7° |
| C2 | C3 | C10 | 122.2° | 120.3° |
| C4 | C3 | C10 | 118.5° | 120.0° |
| C3 | C4 | C5 | 119.3° | 119.6° |
| C3 | C4 | C7 | 121.1° | 120.1° |
| C3 | C10 | C9 | 121.7° | 119.9° |
| C3 | C10 | O6 | 118.2° | 120.0° |
| C5 | C4 | C7 | 119.5° | 120.3° |
| C4 | C5 | C6 | 119.9° | 119.7° |
| C4 | C5 | O1 | 117.5° | 120.1° |
| C4 | C7 | C8 | 119.6° | 119.9° |
| C4 | C7 | O2 | 118.0° | 120.1° |
| C6 | C5 | O1 | 122.5° | 120.2° |
| C5 | C6 | HC6 | 117.3° | 119.8° |
| C5 | O1 | HO1 | 117.5° | 106.8° |
| C8 | C7 | O2 | 122.4° | 120.0° |
| C7 | C8 | C9 | 120.2° | 120.2° |
| C7 | C8 | C11 | 118.9° | 120.2° |
| C9 | C8 | C11 | 120.2° | 119.6° |
| C8 | C9 | C10 | 118.8° | 120.0° |
| C8 | C9 | C14 | 118.5° | 119.8° |
| C8 | C11 | C12 | 119.5° | 119.7° |
| C8 | C11 | O3 | 116.4° | 120.2° |
| C10 | C9 | C14 | 122.0° | 120.3° |
| C9 | C10 | O6 | 120.1° | 120.1° |
| C9 | C14 | C13 | 120.5° | 120.0° |
| C9 | C14 | HC14 | 121.9° | 120.0° |
| C12 | C11 | O3 | 124.1° | 120.1° |
| C11 | C12 | C13 | 120.7° | 120.3° |
| C11 | C12 | C15 | 121.0° | 119.8° |
| C11 | O3 | HO3 | 116.4° | 106.8° |
| C13 | C12 | C15 | 118.3° | 119.8° |
| C12 | C13 | C14 | 120.5° | 120.5° |
| C12 | C13 | HC13 | 121.9° | 119.7° |
| C12 | C15 | C16 | 114.8° | 109.5° |
| C12 | C15 | H151 | 110.3° | 109.5° |
| C12 | C15 | H152 | 110.3° | 109.5° |
| C14 | C13 | HC13 | 117.6° | 119.8° |
| C13 | C14 | HC14 | 117.6° | 120.0° |
| C16 | C15 | H151 | 110.3° | 109.5° |
| C16 | C15 | H152 | 110.3° | 109.5° |
| C15 | C16 | O5 | 139.4° | 120.0° |
| C15 | C16 | O4 | 134.6° | 120.0° |
| H151 | C15 | H152 | 100.0° | 109.5° |
| O5 | C16 | O4 | 86.0° | 120.0° |
| C16 | O4 | HO4 | 134.6° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | HC1 | 180.0° | 179.9° |
| C1 | C2 | C3 | HC2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.6° | 0.0° |
| C1 | C2 | C3 | C10 | 179.6° | 179.9° |
| C2 | C1 | C6 | C5 | 1.9° | 0.1° |
| C2 | C1 | C6 | HC6 | 178.1° | 180.0° |
| C6 | C1 | C2 | C3 | 1.2° | 0.1° |
| C6 | C1 | C2 | HC2 | 178.8° | 180.0° |
| C1 | C6 | C5 | C4 | 2.0° | 0.0° |
| C1 | C6 | C5 | HC6 | 180.0° | 179.9° |
| C1 | C6 | C5 | O1 | 177.4° | 180.0° |
| HC1 | C1 | C2 | C3 | 178.8° | 179.9° |
| HC1 | C1 | C2 | HC2 | 1.2° | 0.1° |
| HC1 | C1 | C6 | C5 | 178.1° | 180.0° |
| HC1 | C1 | C6 | HC6 | 2.0° | 0.1° |
| C2 | C3 | C4 | C10 | 179.8° | 180.0° |
| C2 | C3 | C4 | C5 | 0.8° | 0.1° |
| C2 | C3 | C4 | C7 | 178.5° | 179.9° |
| C2 | C3 | C10 | C9 | 179.1° | 180.0° |
| C2 | C3 | C10 | O6 | 0.7° | 0.1° |
| HC2 | C2 | C3 | C4 | 179.3° | 180.0° |
| HC2 | C2 | C3 | C10 | 0.4° | 0.1° |
| C3 | C4 | C5 | C7 | 177.7° | 179.9° |
| C3 | C4 | C5 | C6 | 1.5° | 0.1° |
| C3 | C4 | C5 | O1 | 178.0° | 179.9° |
| C3 | C4 | C7 | C8 | 2.2° | 0.1° |
| C3 | C4 | C7 | O2 | 179.0° | 179.9° |
| C4 | C3 | C10 | C9 | 0.7° | 0.0° |
| C4 | C3 | C10 | O6 | 179.5° | 179.9° |
| C10 | C3 | C4 | C5 | 179.5° | 179.9° |
| C10 | C3 | C4 | C7 | 1.8° | 0.0° |
| C3 | C10 | C9 | C8 | 2.5° | 0.1° |
| C3 | C10 | C9 | O6 | 179.8° | 179.9° |
| C3 | C10 | C9 | C14 | 167.5° | 180.0° |
| C4 | C5 | C6 | O1 | 179.4° | 180.0° |
| C4 | C5 | C6 | HC6 | 178.0° | 180.0° |
| C5 | C4 | C7 | C8 | 179.9° | 179.9° |
| C5 | C4 | C7 | O2 | 1.3° | 0.1° |
| C4 | C5 | O1 | HO1 | 180.0° | 90.0° |
| C7 | C4 | C5 | C6 | 179.2° | 179.9° |
| C7 | C4 | C5 | O1 | 0.2° | 0.1° |
| C4 | C7 | C8 | O2 | 178.7° | 180.0° |
| C4 | C7 | C8 | C9 | 0.3° | 0.1° |
| C4 | C7 | C8 | C11 | 170.0° | 179.7° |
| C6 | C5 | O1 | HO1 | 0.6° | 90.0° |
| O1 | C5 | C6 | HC6 | 2.6° | 0.0° |
| C7 | C8 | C9 | C11 | 170.2° | 179.8° |
| C7 | C8 | C9 | C10 | 2.0° | 0.0° |
| C7 | C8 | C9 | C14 | 168.3° | 179.9° |
| C7 | C8 | C11 | C12 | 169.0° | 179.7° |
| C7 | C8 | C11 | O3 | 12.8° | 0.1° |
| O2 | C7 | C8 | C9 | 179.0° | 179.9° |
| O2 | C7 | C8 | C11 | 8.7° | 0.3° |
| C8 | C9 | C10 | C14 | 170.0° | 179.9° |
| C8 | C9 | C10 | O6 | 177.7° | 179.9° |
| C9 | C8 | C11 | C12 | 1.4° | 0.5° |
| C9 | C8 | C11 | O3 | 176.9° | 179.7° |
| C8 | C9 | C14 | C13 | 1.5° | 0.0° |
| C8 | C9 | C14 | HC14 | 178.5° | 180.0° |
| C11 | C8 | C9 | C10 | 172.2° | 179.8° |
| C11 | C8 | C9 | C14 | 1.9° | 0.3° |
| C8 | C11 | C12 | O3 | 178.1° | 179.7° |
| C8 | C11 | C12 | C13 | 0.4° | 0.5° |
| C8 | C11 | C12 | C15 | 179.7° | 179.8° |
| C8 | C11 | O3 | HO3 | 180.0° | 90.0° |
| C10 | C9 | C14 | C13 | 171.5° | 180.0° |
| C10 | C9 | C14 | HC14 | 8.5° | 0.1° |
| C14 | C9 | C10 | O6 | 12.4° | 0.1° |
| C9 | C14 | C13 | C12 | 0.6° | 0.0° |
| C9 | C14 | C13 | HC14 | 180.0° | 180.0° |
| C9 | C14 | C13 | HC13 | 179.4° | 179.9° |
| C11 | C12 | C13 | C15 | 179.9° | 179.7° |
| C11 | C12 | C13 | C14 | 0.0° | 0.3° |
| C11 | C12 | C13 | HC13 | 180.0° | 179.8° |
| C11 | C12 | C15 | C16 | 43.2° | 90.3° |
| C11 | C12 | C15 | H151 | 82.1° | 149.7° |
| C11 | C12 | C15 | H152 | 168.4° | 29.7° |
| C12 | C11 | O3 | HO3 | 1.9° | 90.3° |
| O3 | C11 | C12 | C13 | 177.7° | 179.7° |
| O3 | C11 | C12 | C15 | 2.2° | 0.0° |
| C12 | C13 | C14 | HC13 | 180.0° | 179.9° |
| C12 | C13 | C14 | HC14 | 179.4° | 180.0° |
| C13 | C12 | C15 | C16 | 136.7° | 90.0° |
| C13 | C12 | C15 | H151 | 98.1° | 30.0° |
| C13 | C12 | C15 | H152 | 11.4° | 150.0° |
| C15 | C12 | C13 | C14 | 179.9° | 180.0° |
| C15 | C12 | C13 | HC13 | 0.1° | 0.1° |
| C12 | C15 | C16 | H151 | 125.3° | 120.0° |
| C12 | C15 | C16 | H152 | 125.3° | 120.0° |
| C12 | C15 | H151 | H152 | 116.1° | 120.0° |
| C12 | C15 | C16 | O5 | 23.6° | 0.0° |
| C12 | C15 | C16 | O4 | 157.8° | 180.0° |
| HC13 | C13 | C14 | HC14 | 0.6° | 0.1° |
| C16 | C15 | H151 | H152 | 116.1° | 120.0° |
| C15 | C16 | O5 | O4 | 179.0° | 180.0° |
| C15 | C16 | O4 | HO4 | 180.0° | 180.0° |
| H151 | C15 | C16 | O5 | 148.9° | 120.0° |
| H151 | C15 | C16 | O4 | 32.6° | 60.0° |
| H152 | C15 | C16 | O5 | 101.6° | 120.0° |
| H152 | C15 | C16 | O4 | 76.9° | 60.0° |
| O5 | C16 | O4 | HO4 | 0.9° | 0.0° |
