DBE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | doub | 1.42Å | 1.42Å | Aromatic |
| C1 | C10 | sing | 1.43Å | 1.43Å | Aromatic |
| C4 | C5 | doub | 1.42Å | 1.42Å | Aromatic |
| C4 | C12 | sing | 1.42Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.42Å | 1.42Å | Aromatic |
| C6 | O23 | sing | 1.35Å | 1.35Å | |
| O10 | C11 | doub | 1.24Å | 1.24Å | |
| C11 | C12 | sing | 1.54Å | 1.54Å | |
| C11 | C13 | sing | 1.52Å | 1.52Å | |
| C12 | C10 | doub | 1.44Å | 1.44Å | Aromatic |
| C13 | C14 | doub | 1.43Å | 1.43Å | Aromatic |
| C13 | C18 | sing | 1.44Å | 1.44Å | Aromatic |
| C14 | C15 | sing | 1.41Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.42Å | 1.42Å | Aromatic |
| C16 | C17 | sing | 1.41Å | 1.41Å | Aromatic |
| C16 | O24 | sing | 1.36Å | 1.36Å | |
| C17 | C18 | doub | 1.42Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| O23 | H23 | sing | 0.95Å | 0.95Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| O24 | H24 | sing | 0.95Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C10 | 118.7° | 118.7° |
| C1 | C6 | C5 | 121.6° | 121.6° |
| C1 | C6 | O23 | 119.7° | 119.7° |
| C6 | C1 | H1 | 120.7° | 120.7° |
| C1 | C10 | C12 | 120.1° | 120.1° |
| C10 | C1 | H1 | 120.6° | 120.6° |
| C1 | C10 | H10 | 120.0° | 120.0° |
| C5 | C4 | C12 | 120.1° | 120.1° |
| C4 | C5 | C6 | 119.6° | 119.6° |
| C5 | C4 | H4 | 120.0° | 120.0° |
| C4 | C5 | H5 | 120.2° | 120.2° |
| C4 | C12 | C11 | 119.4° | 119.4° |
| C4 | C12 | C10 | 120.0° | 120.0° |
| C12 | C4 | H4 | 120.0° | 120.0° |
| C5 | C6 | O23 | 118.7° | 118.7° |
| C6 | C5 | H5 | 120.2° | 120.2° |
| C6 | O23 | H23 | 109.5° | 109.5° |
| O10 | C11 | C12 | 118.3° | 118.3° |
| O10 | C11 | C13 | 117.2° | 117.2° |
| C12 | C11 | C13 | 124.5° | 124.5° |
| C11 | C12 | C10 | 120.6° | 120.6° |
| C11 | C13 | C14 | 120.4° | 120.4° |
| C11 | C13 | C18 | 119.9° | 119.9° |
| C12 | C10 | H10 | 119.9° | 119.9° |
| C14 | C13 | C18 | 119.7° | 119.7° |
| C13 | C14 | C15 | 119.6° | 119.6° |
| C13 | C14 | H14 | 120.2° | 120.2° |
| C13 | C18 | C17 | 119.9° | 119.9° |
| C13 | C18 | H18 | 120.0° | 120.0° |
| C14 | C15 | C16 | 120.4° | 120.4° |
| C15 | C14 | H14 | 120.2° | 120.2° |
| C14 | C15 | H15 | 119.8° | 119.8° |
| C15 | C16 | C17 | 120.9° | 120.9° |
| C15 | C16 | O24 | 119.4° | 119.4° |
| C16 | C15 | H15 | 119.8° | 119.8° |
| C17 | C16 | O24 | 119.7° | 119.7° |
| C16 | C17 | C18 | 119.5° | 119.5° |
| C16 | C17 | H17 | 120.2° | 120.2° |
| C16 | O24 | H24 | 109.5° | 109.5° |
| C17 | C18 | H18 | 120.0° | 120.0° |
| C18 | C17 | H17 | 120.3° | 120.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C10 | H1 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.1° |
| C1 | C6 | C5 | O23 | 179.9° | 179.9° |
| C6 | C1 | C10 | C12 | 0.0° | 0.0° |
| C6 | C1 | C10 | H10 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| C1 | C6 | O23 | H23 | 129.3° | 129.3° |
| C1 | C10 | C12 | C4 | 0.0° | 0.0° |
| C10 | C1 | C6 | C5 | 0.0° | 0.0° |
| C10 | C1 | C6 | O23 | 180.0° | 180.0° |
| C1 | C10 | C12 | C11 | 179.9° | 179.9° |
| C1 | C10 | C12 | H10 | 180.0° | 180.0° |
| C5 | C4 | C12 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | O23 | 180.0° | 180.0° |
| C5 | C4 | C12 | C11 | 179.9° | 179.9° |
| C5 | C4 | C12 | C10 | 0.0° | 0.0° |
| C12 | C4 | C5 | C6 | 0.0° | 0.0° |
| C4 | C12 | C11 | O10 | 178.4° | 178.4° |
| C4 | C12 | C11 | C10 | 179.9° | 179.9° |
| C4 | C12 | C11 | C13 | 2.0° | 2.0° |
| C4 | C12 | C10 | H10 | 180.0° | 180.0° |
| C12 | C4 | C5 | H5 | 180.0° | 180.0° |
| C5 | C6 | C1 | H1 | 180.0° | 180.0° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C5 | C6 | O23 | H23 | 50.8° | 50.8° |
| O23 | C6 | C1 | H1 | 0.0° | 0.0° |
| O23 | C6 | C5 | H5 | 0.0° | 0.0° |
| O10 | C11 | C12 | C13 | 179.7° | 179.7° |
| O10 | C11 | C12 | C10 | 1.5° | 1.5° |
| O10 | C11 | C13 | C14 | 74.7° | 74.7° |
| O10 | C11 | C13 | C18 | 105.2° | 105.2° |
| C12 | C11 | C13 | C14 | 105.0° | 105.0° |
| C12 | C11 | C13 | C18 | 75.1° | 75.1° |
| C11 | C12 | C10 | H10 | 0.1° | 0.1° |
| C11 | C12 | C4 | H4 | 0.1° | 0.1° |
| C13 | C11 | C12 | C10 | 178.1° | 178.1° |
| C11 | C13 | C14 | C18 | 179.9° | 179.9° |
| C11 | C13 | C14 | C15 | 179.9° | 179.9° |
| C11 | C13 | C18 | C17 | 179.9° | 179.9° |
| C11 | C13 | C14 | H14 | 0.1° | 0.0° |
| C11 | C13 | C18 | H18 | 0.1° | 0.1° |
| C12 | C10 | C1 | H1 | 180.0° | 180.0° |
| C10 | C12 | C4 | H4 | 180.0° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.0° | 0.0° |
| C14 | C13 | C18 | C17 | 0.2° | 0.2° |
| C14 | C13 | C18 | H18 | 179.8° | 179.8° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C18 | C13 | C14 | C15 | 0.2° | 0.2° |
| C13 | C18 | C17 | C16 | 0.1° | 0.1° |
| C13 | C18 | C17 | H18 | 180.0° | 180.0° |
| C18 | C13 | C14 | H14 | 179.8° | 179.8° |
| C13 | C18 | C17 | H17 | 179.9° | 179.9° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.1° |
| C14 | C15 | C16 | O24 | 179.8° | 179.8° |
| C15 | C16 | C17 | O24 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.1° |
| C16 | C15 | C14 | H14 | 180.0° | 180.0° |
| C15 | C16 | C17 | H17 | 179.9° | 179.9° |
| C15 | C16 | O24 | H24 | 178.5° | 178.5° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | H18 | 179.9° | 179.9° |
| C17 | C16 | C15 | H15 | 179.8° | 179.8° |
| C17 | C16 | O24 | H24 | 1.5° | 1.5° |
| O24 | C16 | C17 | C18 | 179.9° | 179.9° |
| O24 | C16 | C15 | H15 | 0.2° | 0.2° |
| O24 | C16 | C17 | H17 | 0.1° | 0.1° |
| H1 | C1 | C10 | H10 | 0.0° | 0.0° |
| H4 | C4 | C5 | H5 | 0.0° | 0.0° |
| H14 | C14 | C15 | H15 | 0.0° | 0.0° |
| H18 | C18 | C17 | H17 | 0.1° | 0.1° |
