BPD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C1 | sing | 1.40Å | 1.32Å | |
| F2 | C1 | sing | 1.40Å | 1.32Å | |
| F3 | C1 | sing | 1.40Å | 1.31Å | |
| O1 | C13 | sing | 1.34Å | 1.40Å | |
| O1 | C21 | sing | 1.34Å | 1.39Å | |
| O2 | C14 | doub | 1.22Å | 1.20Å | |
| O3 | C14 | sing | 1.35Å | 1.32Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | C22 | doub | 1.21Å | 1.19Å | |
| O5 | C22 | sing | 1.35Å | 1.34Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| N1 | C6 | sing | 1.40Å | 1.48Å | |
| N1 | C8 | sing | 1.41Å | 1.46Å | |
| N1 | C16 | sing | 1.41Å | 1.46Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | doub | 1.38Å | 1.42Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.43Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | doub | 1.39Å | 1.43Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | sing | 1.38Å | 1.42Å | Aromatic |
| C8 | C13 | doub | 1.39Å | 1.44Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | doub | 1.40Å | 1.42Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | sing | 1.41Å | 1.44Å | Aromatic |
| C12 | C14 | sing | 1.47Å | 1.52Å | |
| C16 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
| C16 | C21 | doub | 1.39Å | 1.45Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | C20 | doub | 1.40Å | 1.42Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | C21 | sing | 1.41Å | 1.45Å | Aromatic |
| C20 | C22 | sing | 1.47Å | 1.52Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C1 | F2 | 105.3° | 109.5° |
| F1 | C1 | F3 | 107.8° | 109.5° |
| F1 | C1 | C2 | 111.7° | 109.5° |
| F2 | C1 | F3 | 107.7° | 109.5° |
| F2 | C1 | C2 | 112.3° | 109.5° |
| F3 | C1 | C2 | 111.6° | 109.4° |
| C13 | O1 | C21 | 121.5° | 114.9° |
| O1 | C13 | C8 | 120.3° | 123.1° |
| O1 | C13 | C12 | 118.9° | 118.5° |
| O1 | C21 | C16 | 120.7° | 123.1° |
| O1 | C21 | C20 | 118.8° | 118.5° |
| O2 | C14 | O3 | 121.2° | 120.0° |
| O2 | C14 | C12 | 123.4° | 120.0° |
| C14 | O3 | HO3 | 121.1° | 120.0° |
| O3 | C14 | C12 | 115.5° | 120.0° |
| O4 | C22 | O5 | 121.8° | 120.0° |
| O4 | C22 | C20 | 126.7° | 120.0° |
| C22 | O5 | HO5 | 121.8° | 120.1° |
| O5 | C22 | C20 | 111.5° | 120.0° |
| C6 | N1 | C8 | 119.9° | 122.2° |
| C6 | N1 | C16 | 118.6° | 122.3° |
| N1 | C6 | C5 | 119.0° | 120.1° |
| N1 | C6 | C7 | 121.2° | 120.1° |
| C8 | N1 | C16 | 118.8° | 115.5° |
| N1 | C8 | C9 | 122.9° | 120.3° |
| N1 | C8 | C13 | 119.0° | 118.7° |
| N1 | C16 | C17 | 123.7° | 120.3° |
| N1 | C16 | C21 | 118.4° | 118.6° |
| C1 | C2 | C3 | 120.6° | 120.0° |
| C1 | C2 | C7 | 119.3° | 120.0° |
| C3 | C2 | C7 | 120.0° | 120.0° |
| C2 | C3 | C4 | 120.0° | 120.2° |
| C2 | C3 | H3 | 120.6° | 119.9° |
| C2 | C7 | C6 | 119.2° | 120.0° |
| C2 | C7 | H7 | 120.3° | 120.0° |
| C4 | C3 | H3 | 119.3° | 119.9° |
| C3 | C4 | C5 | 120.9° | 120.0° |
| C3 | C4 | H4 | 119.2° | 120.0° |
| C5 | C4 | H4 | 120.0° | 120.0° |
| C4 | C5 | C6 | 120.0° | 119.9° |
| C4 | C5 | H5 | 119.9° | 120.0° |
| C6 | C5 | H5 | 120.1° | 120.1° |
| C5 | C6 | C7 | 119.9° | 119.8° |
| C6 | C7 | H7 | 120.5° | 120.0° |
| C9 | C8 | C13 | 118.1° | 121.0° |
| C8 | C9 | C10 | 121.1° | 120.2° |
| C8 | C9 | H9 | 119.8° | 119.9° |
| C8 | C13 | C12 | 120.8° | 118.4° |
| C10 | C9 | H9 | 119.1° | 119.9° |
| C9 | C10 | C11 | 120.1° | 119.9° |
| C9 | C10 | H10 | 121.1° | 120.1° |
| C11 | C10 | H10 | 118.8° | 120.0° |
| C10 | C11 | C12 | 122.2° | 120.4° |
| C10 | C11 | H11 | 117.4° | 119.8° |
| C12 | C11 | H11 | 120.4° | 119.8° |
| C11 | C12 | C13 | 117.7° | 120.0° |
| C11 | C12 | C14 | 115.3° | 120.0° |
| C13 | C12 | C14 | 127.0° | 120.0° |
| C17 | C16 | C21 | 117.9° | 121.1° |
| C16 | C17 | C18 | 121.1° | 120.2° |
| C16 | C17 | H17 | 120.1° | 119.9° |
| C16 | C21 | C20 | 120.5° | 118.4° |
| C18 | C17 | H17 | 118.8° | 119.9° |
| C17 | C18 | C19 | 121.1° | 119.9° |
| C17 | C18 | H18 | 120.1° | 120.1° |
| C19 | C18 | H18 | 118.8° | 120.0° |
| C18 | C19 | C20 | 121.3° | 120.4° |
| C18 | C19 | H19 | 118.1° | 119.8° |
| C20 | C19 | H19 | 120.6° | 119.8° |
| C19 | C20 | C21 | 118.2° | 120.0° |
| C19 | C20 | C22 | 117.5° | 120.0° |
| C21 | C20 | C22 | 124.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C1 | F2 | F3 | 114.9° | 120.0° |
| F1 | C1 | F2 | C2 | 121.8° | 120.1° |
| F1 | C1 | F3 | C2 | 123.0° | 120.0° |
| F1 | C1 | C2 | C3 | 113.8° | 0.1° |
| F1 | C1 | C2 | C7 | 66.3° | 179.7° |
| F2 | C1 | F3 | C2 | 123.8° | 120.0° |
| F2 | C1 | C2 | C3 | 4.2° | 120.0° |
| F2 | C1 | C2 | C7 | 175.6° | 59.7° |
| F3 | C1 | C2 | C3 | 125.4° | 120.0° |
| F3 | C1 | C2 | C7 | 54.5° | 60.3° |
| O1 | C13 | C8 | N1 | 0.0° | 2.4° |
| O1 | C13 | C8 | C9 | 179.9° | 178.4° |
| O1 | C13 | C8 | C12 | 180.0° | 178.9° |
| O1 | C13 | C12 | C11 | 180.0° | 178.7° |
| O1 | C13 | C12 | C14 | 0.1° | 1.6° |
| C13 | O1 | C21 | C16 | 9.3° | 21.6° |
| C13 | O1 | C21 | C20 | 170.7° | 159.6° |
| O1 | C21 | C16 | N1 | 0.1° | 2.2° |
| C21 | O1 | C13 | C8 | 9.3° | 21.7° |
| C21 | O1 | C13 | C12 | 170.7° | 159.4° |
| O1 | C21 | C16 | C17 | 179.9° | 177.9° |
| O1 | C21 | C16 | C20 | 180.0° | 178.7° |
| O1 | C21 | C20 | C19 | 180.0° | 178.2° |
| O1 | C21 | C20 | C22 | 0.0° | 1.8° |
| O2 | C14 | O3 | C12 | 179.8° | 180.0° |
| O2 | C14 | O3 | HO3 | 180.0° | 0.0° |
| O2 | C14 | C12 | C11 | 2.1° | 180.0° |
| O2 | C14 | C12 | C13 | 177.8° | 0.3° |
| O3 | C14 | C12 | C11 | 178.1° | 0.1° |
| O3 | C14 | C12 | C13 | 2.0° | 179.7° |
| HO3 | O3 | C14 | C12 | 0.2° | 180.0° |
| O4 | C22 | O5 | C20 | 179.9° | 179.9° |
| O4 | C22 | O5 | HO5 | 180.0° | 0.1° |
| O4 | C22 | C20 | C19 | 3.0° | 180.0° |
| O4 | C22 | C20 | C21 | 177.0° | 0.0° |
| O5 | C22 | C20 | C19 | 176.9° | 0.0° |
| O5 | C22 | C20 | C21 | 3.0° | 179.9° |
| HO5 | O5 | C22 | C20 | 0.1° | 180.0° |
| C6 | N1 | C8 | C16 | 161.2° | 179.9° |
| N1 | C6 | C7 | C2 | 180.0° | 179.7° |
| N1 | C6 | C5 | C4 | 180.0° | 180.0° |
| N1 | C6 | C5 | C7 | 180.0° | 179.8° |
| N1 | C6 | C5 | H5 | 0.0° | 0.0° |
| N1 | C6 | C7 | H7 | 0.0° | 0.3° |
| C6 | N1 | C8 | C9 | 9.6° | 18.0° |
| C6 | N1 | C8 | C13 | 170.3° | 162.8° |
| C6 | N1 | C16 | C17 | 9.7° | 17.4° |
| C6 | N1 | C16 | C21 | 170.5° | 162.7° |
| C8 | N1 | C6 | C5 | 99.5° | 89.8° |
| C8 | N1 | C6 | C7 | 80.4° | 90.0° |
| N1 | C8 | C9 | C13 | 179.9° | 179.2° |
| N1 | C8 | C9 | C10 | 180.0° | 178.9° |
| N1 | C8 | C9 | H9 | 0.1° | 1.0° |
| N1 | C8 | C13 | C12 | 179.9° | 178.7° |
| C8 | N1 | C16 | C17 | 171.1° | 162.5° |
| C8 | N1 | C16 | C21 | 9.1° | 17.4° |
| C16 | N1 | C6 | C5 | 99.2° | 90.3° |
| C16 | N1 | C6 | C7 | 80.8° | 90.0° |
| C16 | N1 | C8 | C9 | 170.8° | 161.9° |
| C16 | N1 | C8 | C13 | 9.1° | 17.3° |
| N1 | C16 | C17 | C21 | 179.8° | 179.9° |
| N1 | C16 | C17 | C18 | 179.9° | 179.3° |
| N1 | C16 | C17 | H17 | 0.1° | 0.6° |
| N1 | C16 | C21 | C20 | 179.9° | 179.0° |
| C1 | C2 | C3 | C7 | 179.9° | 179.7° |
| C1 | C2 | C3 | C4 | 179.9° | 180.0° |
| C1 | C2 | C3 | H3 | 0.1° | 0.1° |
| C1 | C2 | C7 | C6 | 179.9° | 179.8° |
| C1 | C2 | C7 | H7 | 0.1° | 0.3° |
| C2 | C3 | C4 | H3 | 179.9° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C3 | C2 | C7 | C6 | 0.0° | 0.6° |
| C3 | C2 | C7 | H7 | 180.0° | 180.0° |
| C7 | C2 | C3 | C4 | 0.0° | 0.3° |
| C7 | C2 | C3 | H3 | 180.0° | 179.8° |
| C2 | C7 | C6 | C5 | 0.0° | 0.5° |
| C2 | C7 | C6 | H7 | 180.0° | 179.4° |
| C3 | C4 | C5 | H4 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| H3 | C3 | C4 | C5 | 180.0° | 180.0° |
| H3 | C3 | C4 | H4 | 0.1° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.2° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.1° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| H5 | C5 | C6 | C7 | 180.0° | 179.8° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.0° | 0.1° |
| C8 | C9 | C10 | H10 | 179.9° | 179.8° |
| C9 | C8 | C13 | C12 | 0.2° | 0.5° |
| C13 | C8 | C9 | C10 | 0.2° | 0.3° |
| C13 | C8 | C9 | H9 | 179.8° | 179.8° |
| C8 | C13 | C12 | C11 | 0.1° | 0.2° |
| C8 | C13 | C12 | C14 | 179.9° | 179.5° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.4° |
| C9 | C10 | C11 | H11 | 179.9° | 179.6° |
| H9 | C9 | C10 | C11 | 179.9° | 179.8° |
| H9 | C9 | C10 | H10 | 0.1° | 0.2° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.1° | 0.2° |
| C10 | C11 | C12 | C14 | 180.0° | 179.9° |
| H10 | C10 | C11 | C12 | 179.9° | 179.6° |
| H10 | C10 | C11 | H11 | 0.1° | 0.4° |
| C11 | C12 | C13 | C14 | 179.9° | 179.8° |
| H11 | C11 | C12 | C13 | 179.9° | 179.8° |
| H11 | C11 | C12 | C14 | 0.0° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C16 | C17 | C18 | H18 | 179.9° | 180.0° |
| C17 | C16 | C21 | C20 | 0.1° | 0.9° |
| C21 | C16 | C17 | C18 | 0.1° | 0.6° |
| C21 | C16 | C17 | H17 | 179.9° | 179.5° |
| C16 | C21 | C20 | C19 | 0.0° | 0.6° |
| C16 | C21 | C20 | C22 | 180.0° | 179.4° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.0° | 0.3° |
| C17 | C18 | C19 | H19 | 180.0° | 179.8° |
| H17 | C17 | C18 | C19 | 179.9° | 179.9° |
| H17 | C17 | C18 | H18 | 0.1° | 0.1° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.0° | 0.0° |
| C18 | C19 | C20 | C22 | 179.9° | 179.9° |
| H18 | C18 | C19 | C20 | 180.0° | 179.7° |
| H18 | C18 | C19 | H19 | 0.0° | 0.3° |
| C19 | C20 | C21 | C22 | 180.0° | 180.0° |
| H19 | C19 | C20 | C21 | 180.0° | 179.9° |
| H19 | C19 | C20 | C22 | 0.0° | 0.1° |
