DBF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.44Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.40Å | 1.48Å | Aromatic |
| C2 | C13 | sing | 1.47Å | 1.52Å | |
| C3 | C4 | doub | 1.40Å | 1.46Å | Aromatic |
| C3 | O | sing | 1.35Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.44Å | Aromatic |
| C4 | C9 | sing | 1.48Å | 1.36Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| O | C8 | sing | 1.35Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.48Å | Aromatic |
| C7 | C12 | doub | 1.40Å | 1.44Å | Aromatic |
| C7 | C14 | sing | 1.47Å | 1.52Å | |
| C8 | C9 | doub | 1.40Å | 1.46Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.44Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| O1 | C13 | doub | 1.21Å | 1.25Å | |
| C13 | O2 | sing | 1.35Å | 1.26Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O3 | C14 | sing | 1.35Å | 1.26Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C14 | O4 | doub | 1.21Å | 1.25Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 122.3° | 120.4° |
| C2 | C1 | H1 | 119.4° | 119.7° |
| C1 | C2 | C3 | 117.6° | 119.8° |
| C1 | C2 | C13 | 118.8° | 120.1° |
| C6 | C1 | H1 | 118.2° | 119.8° |
| C1 | C6 | C5 | 121.2° | 120.4° |
| C1 | C6 | H6 | 119.6° | 119.8° |
| C3 | C2 | C13 | 123.7° | 120.1° |
| C2 | C3 | C4 | 118.7° | 119.0° |
| C2 | C3 | O | 132.2° | 132.4° |
| C2 | C13 | O1 | 120.1° | 120.0° |
| C2 | C13 | O2 | 120.5° | 120.0° |
| C4 | C3 | O | 109.1° | 108.6° |
| C3 | C4 | C5 | 121.2° | 120.4° |
| C3 | C4 | C9 | 107.8° | 105.6° |
| C3 | O | C8 | 106.2° | 111.7° |
| C5 | C4 | C9 | 131.0° | 134.0° |
| C4 | C5 | C6 | 119.0° | 120.1° |
| C4 | C5 | H5 | 121.6° | 120.0° |
| C4 | C9 | C8 | 107.9° | 105.6° |
| C4 | C9 | C10 | 130.9° | 134.0° |
| C6 | C5 | H5 | 119.4° | 120.0° |
| C5 | C6 | H6 | 119.2° | 119.9° |
| O | C8 | C7 | 132.4° | 132.4° |
| O | C8 | C9 | 109.0° | 108.6° |
| C8 | C7 | C12 | 117.7° | 119.8° |
| C8 | C7 | C14 | 123.7° | 120.1° |
| C7 | C8 | C9 | 118.6° | 119.0° |
| C12 | C7 | C14 | 118.7° | 120.1° |
| C7 | C12 | C11 | 122.3° | 120.4° |
| C7 | C12 | H12 | 119.5° | 119.7° |
| C7 | C14 | O3 | 120.6° | 120.0° |
| C7 | C14 | O4 | 120.0° | 120.0° |
| C8 | C9 | C10 | 121.2° | 120.4° |
| C9 | C10 | C11 | 119.1° | 120.1° |
| C9 | C10 | H10 | 121.4° | 120.0° |
| C11 | C10 | H10 | 119.5° | 120.0° |
| C10 | C11 | C12 | 121.2° | 120.4° |
| C10 | C11 | H11 | 119.2° | 119.9° |
| C12 | C11 | H11 | 119.6° | 119.8° |
| C11 | C12 | H12 | 118.2° | 119.8° |
| O1 | C13 | O2 | 119.4° | 120.0° |
| C13 | O2 | HO2 | 120.6° | 120.0° |
| C14 | O3 | HO3 | 120.5° | 120.0° |
| O3 | C14 | O4 | 119.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | C13 | 179.9° | 179.8° |
| C1 | C2 | C3 | C4 | 0.0° | 0.5° |
| C1 | C2 | C3 | O | 180.0° | 179.8° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C1 | C2 | C13 | O1 | 180.0° | 180.0° |
| C1 | C2 | C13 | O2 | 0.0° | 0.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.3° |
| C6 | C1 | C2 | C13 | 179.9° | 179.9° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.9° | 179.9° |
| H1 | C1 | C2 | C3 | 179.9° | 179.8° |
| H1 | C1 | C2 | C13 | 0.1° | 0.0° |
| H1 | C1 | C6 | C5 | 179.9° | 180.0° |
| H1 | C1 | C6 | H6 | 0.1° | 0.1° |
| C2 | C3 | C4 | O | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 0.0° | 0.5° |
| C2 | C3 | C4 | C9 | 180.0° | 179.7° |
| C2 | C3 | O | C8 | 179.9° | 179.4° |
| C3 | C2 | C13 | O1 | 0.0° | 0.2° |
| C3 | C2 | C13 | O2 | 180.0° | 179.8° |
| C13 | C2 | C3 | C4 | 179.9° | 179.7° |
| C13 | C2 | C3 | O | 0.1° | 0.4° |
| C2 | C13 | O1 | O2 | 180.0° | 180.0° |
| C2 | C13 | O2 | HO2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C9 | 179.9° | 179.7° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C3 | C4 | C5 | H5 | 180.0° | 179.7° |
| C4 | C3 | O | C8 | 0.0° | 0.1° |
| C3 | C4 | C9 | C8 | 0.0° | 0.4° |
| C3 | C4 | C9 | C10 | 180.0° | 179.6° |
| O | C3 | C4 | C5 | 180.0° | 180.0° |
| O | C3 | C4 | C9 | 0.0° | 0.3° |
| C3 | O | C8 | C7 | 180.0° | 179.9° |
| C3 | O | C8 | C9 | 0.1° | 0.2° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C5 | C4 | C9 | C8 | 179.9° | 179.9° |
| C5 | C4 | C9 | C10 | 0.1° | 0.7° |
| C9 | C4 | C5 | C6 | 180.0° | 180.0° |
| C9 | C4 | C5 | H5 | 0.0° | 0.0° |
| C4 | C9 | C8 | O | 0.0° | 0.4° |
| C4 | C9 | C8 | C7 | 180.0° | 179.9° |
| C4 | C9 | C8 | C10 | 180.0° | 179.3° |
| C4 | C9 | C10 | C11 | 179.8° | 179.6° |
| C4 | C9 | C10 | H10 | 0.2° | 0.6° |
| H5 | C5 | C6 | H6 | 0.0° | 0.0° |
| O | C8 | C7 | C9 | 180.0° | 179.7° |
| O | C8 | C7 | C12 | 179.9° | 180.0° |
| O | C8 | C7 | C14 | 0.1° | 0.0° |
| O | C8 | C9 | C10 | 180.0° | 179.7° |
| C8 | C7 | C12 | C14 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.5° |
| C8 | C7 | C12 | C11 | 0.1° | 0.0° |
| C8 | C7 | C12 | H12 | 179.9° | 180.0° |
| C8 | C7 | C14 | O3 | 179.9° | 180.0° |
| C8 | C7 | C14 | O4 | 0.2° | 0.0° |
| C12 | C7 | C8 | C9 | 0.1° | 0.3° |
| C7 | C12 | C11 | C10 | 0.0° | 0.1° |
| C7 | C12 | C11 | H12 | 180.0° | 180.0° |
| C7 | C12 | C11 | H11 | 180.0° | 179.9° |
| C12 | C7 | C14 | O3 | 0.1° | 0.1° |
| C12 | C7 | C14 | O4 | 179.8° | 180.0° |
| C14 | C7 | C8 | C9 | 179.9° | 179.7° |
| C14 | C7 | C12 | C11 | 179.9° | 180.0° |
| C14 | C7 | C12 | H12 | 0.1° | 0.0° |
| C7 | C14 | O3 | O4 | 179.9° | 179.9° |
| C7 | C14 | O3 | HO3 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.1° | 0.5° |
| C8 | C9 | C10 | H10 | 179.8° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 0.1° | 0.2° |
| C9 | C10 | C11 | H11 | 179.8° | 179.8° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| H10 | C10 | C11 | C12 | 179.8° | 180.0° |
| H10 | C10 | C11 | H11 | 0.2° | 0.0° |
| H11 | C11 | C12 | H12 | 0.0° | 0.0° |
| O1 | C13 | O2 | HO2 | 0.0° | 0.0° |
| HO3 | O3 | C14 | O4 | 0.1° | 0.2° |
