40D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C16 | sing | 1.40Å | 1.32Å | |
| F | C16 | sing | 1.40Å | 1.33Å | |
| F1 | C16 | sing | 1.40Å | 1.32Å | |
| C16 | C13 | sing | 1.51Å | 1.49Å | |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | BR | sing | 1.89Å | 1.90Å | |
| C10 | O | sing | 1.36Å | 1.38Å | |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| O | C1 | sing | 1.43Å | 143.92Å | |
| C1 | C2 | sing | 1.53Å | 0.00Å | |
| C1 | C9 | sing | 1.51Å | 0.00Å | |
| C4 | C5 | doub | 1.38Å | 0.00Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 0.00Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 0.00Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 0.00Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 0.00Å | Aromatic |
| C9 | C4 | sing | 1.38Å | 0.00Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 0.00Å | |
| C3 | N1 | sing | 1.47Å | 0.00Å | |
| N1 | C18 | sing | 1.47Å | 0.00Å | |
| C1 | H4 | sing | 1.09Å | 0.00Å | |
| C2 | H5 | sing | 1.09Å | 0.00Å | |
| C2 | H6 | sing | 1.09Å | 0.00Å | |
| C4 | H7 | sing | 1.08Å | 0.00Å | |
| C5 | H8 | sing | 1.08Å | 0.00Å | |
| C6 | H9 | sing | 1.08Å | 0.00Å | |
| C7 | H10 | sing | 1.08Å | 0.00Å | |
| C8 | H11 | sing | 1.08Å | 0.00Å | |
| C3 | H12 | sing | 1.09Å | 0.00Å | |
| C3 | H13 | sing | 1.09Å | 0.00Å | |
| N1 | H14 | sing | 1.01Å | 0.00Å | |
| C18 | H15 | sing | 1.09Å | 0.00Å | |
| C18 | H16 | sing | 1.09Å | 0.00Å | |
| C18 | H17 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C16 | F | 105.9° | 109.5° |
| F2 | C16 | F1 | 105.0° | 109.4° |
| F2 | C16 | C13 | 113.3° | 109.5° |
| F | C16 | F1 | 106.4° | 109.5° |
| F | C16 | C13 | 112.9° | 109.5° |
| F1 | C16 | C13 | 112.7° | 109.4° |
| C16 | C13 | C12 | 121.0° | 120.0° |
| C16 | C13 | C14 | 120.0° | 120.0° |
| C12 | C13 | C14 | 119.0° | 120.1° |
| C13 | C12 | C11 | 121.2° | 120.1° |
| C13 | C12 | H1 | 119.4° | 119.9° |
| C13 | C14 | C15 | 120.2° | 120.1° |
| C13 | C14 | H3 | 119.9° | 120.0° |
| C12 | C11 | C10 | 119.9° | 120.0° |
| C11 | C12 | H1 | 119.4° | 120.0° |
| C12 | C11 | H2 | 120.1° | 120.0° |
| C14 | C15 | C10 | 121.0° | 119.9° |
| C14 | C15 | BR | 118.5° | 120.0° |
| C15 | C14 | H3 | 119.9° | 120.0° |
| C11 | C10 | C15 | 118.7° | 119.9° |
| C11 | C10 | O | 123.1° | 120.1° |
| C10 | C11 | H2 | 120.1° | 120.0° |
| C10 | C15 | BR | 120.5° | 120.0° |
| C15 | C10 | O | 118.1° | 120.0° |
| C10 | O | C1 | 56.5° | 117.0° |
| O | C1 | C2 | 90.0° | 109.5° |
| O | C1 | C9 | 90.0° | 109.4° |
| O | C1 | H4 | 90.0° | 109.4° |
| C2 | C1 | C9 | 90.0° | 109.5° |
| C1 | C2 | C3 | 90.0° | 109.5° |
| C2 | C1 | H4 | 90.0° | 109.5° |
| C1 | C2 | H5 | 90.0° | 109.5° |
| C1 | C2 | H6 | 90.0° | 109.4° |
| C1 | C9 | C8 | 90.0° | 120.0° |
| C1 | C9 | C4 | 90.0° | 120.0° |
| C9 | C1 | H4 | 90.0° | 109.5° |
| C4 | C5 | C6 | 90.0° | 120.0° |
| C5 | C4 | C9 | 90.0° | 120.0° |
| C5 | C4 | H7 | 90.0° | 120.0° |
| C4 | C5 | H8 | 90.0° | 120.0° |
| C5 | C6 | C7 | 90.0° | 120.0° |
| C6 | C5 | H8 | 90.0° | 120.0° |
| C5 | C6 | H9 | 90.0° | 120.0° |
| C6 | C7 | C8 | 90.0° | 120.0° |
| C7 | C6 | H9 | 90.0° | 120.0° |
| C6 | C7 | H10 | 90.0° | 120.0° |
| C7 | C8 | C9 | 90.0° | 120.0° |
| C8 | C7 | H10 | 90.0° | 120.0° |
| C7 | C8 | H11 | 90.0° | 120.0° |
| C8 | C9 | C4 | 90.0° | 120.0° |
| C9 | C8 | H11 | 90.0° | 120.0° |
| C9 | C4 | H7 | 90.0° | 120.0° |
| C2 | C3 | N1 | 90.0° | 109.5° |
| C3 | C2 | H5 | 90.0° | 109.5° |
| C3 | C2 | H6 | 90.0° | 109.5° |
| C2 | C3 | H12 | 90.0° | 109.5° |
| C2 | C3 | H13 | 90.0° | 109.4° |
| C3 | N1 | C18 | 90.0° | 111.0° |
| N1 | C3 | H12 | 90.0° | 109.5° |
| N1 | C3 | H13 | 90.0° | 109.5° |
| C3 | N1 | H14 | 90.0° | 111.0° |
| C18 | N1 | H14 | 90.0° | 111.0° |
| N1 | C18 | H15 | 90.0° | 109.4° |
| N1 | C18 | H16 | 90.0° | 109.5° |
| N1 | C18 | H17 | 90.0° | 109.5° |
| H5 | C2 | H6 | 90.0° | 109.4° |
| H12 | C3 | H13 | 90.0° | 109.4° |
| H15 | C18 | H16 | 90.0° | 109.5° |
| H15 | C18 | H17 | 90.0° | 109.5° |
| H16 | C18 | H17 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C16 | F | F1 | 111.4° | 120.0° |
| F2 | C16 | F | C13 | 124.5° | 120.0° |
| F2 | C16 | F1 | C13 | 123.8° | 120.0° |
| F2 | C16 | C13 | C12 | 51.1° | 90.0° |
| F2 | C16 | C13 | C14 | 128.4° | 90.2° |
| F | C16 | F1 | C13 | 124.2° | 120.0° |
| F | C16 | C13 | C12 | 171.4° | 30.1° |
| F | C16 | C13 | C14 | 8.1° | 149.7° |
| F1 | C16 | C13 | C12 | 68.1° | 150.0° |
| F1 | C16 | C13 | C14 | 112.5° | 29.7° |
| C16 | C13 | C12 | C14 | 179.5° | 179.8° |
| C16 | C13 | C12 | C11 | 179.1° | 180.0° |
| C16 | C13 | C14 | C15 | 179.5° | 180.0° |
| C16 | C13 | C12 | H1 | 0.9° | 0.0° |
| C16 | C13 | C14 | H3 | 0.5° | 0.0° |
| C13 | C12 | C11 | H1 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.3° |
| C13 | C12 | C11 | C10 | 0.4° | 0.0° |
| C13 | C12 | C11 | H2 | 179.6° | 180.0° |
| C12 | C13 | C14 | H3 | 180.0° | 179.7° |
| C14 | C13 | C12 | C11 | 0.3° | 0.3° |
| C13 | C14 | C15 | H3 | 180.0° | 180.0° |
| C13 | C14 | C15 | C10 | 0.3° | 0.0° |
| C13 | C14 | C15 | BR | 179.8° | 180.0° |
| C14 | C13 | C12 | H1 | 179.7° | 179.7° |
| C12 | C11 | C10 | H2 | 180.0° | 180.0° |
| C12 | C11 | C10 | C15 | 0.2° | 0.3° |
| C12 | C11 | C10 | O | 180.0° | 180.0° |
| C14 | C15 | C10 | C11 | 0.2° | 0.3° |
| C14 | C15 | C10 | BR | 179.9° | 180.0° |
| C14 | C15 | C10 | O | 179.6° | 180.0° |
| C11 | C10 | C15 | O | 179.8° | 179.7° |
| C11 | C10 | C15 | BR | 179.9° | 179.7° |
| C10 | C11 | C12 | H1 | 179.6° | 180.0° |
| C11 | C10 | O | C1 | 167.0° | 5.7° |
| C15 | C10 | C11 | H2 | 179.8° | 179.7° |
| C10 | C15 | C14 | H3 | 179.7° | 180.0° |
| C15 | C10 | O | C1 | 13.2° | 174.6° |
| BR | C15 | C10 | O | 0.3° | 0.0° |
| BR | C15 | C14 | H3 | 0.2° | 0.0° |
| O | C10 | C11 | H2 | 0.0° | 0.0° |
| C10 | O | C1 | C2 | 90.0° | 99.4° |
| C10 | O | C1 | C9 | 90.0° | 140.6° |
| C10 | O | C1 | H4 | 90.0° | 20.6° |
| H1 | C12 | C11 | H2 | 0.4° | 0.0° |
| O | C1 | C2 | C9 | 90.0° | 120.0° |
| O | C1 | C2 | H4 | 90.0° | 119.9° |
| O | C1 | C9 | H4 | 90.0° | 119.9° |
| O | C1 | C9 | C8 | 90.0° | 145.0° |
| O | C1 | C9 | C4 | 90.0° | 35.6° |
| O | C1 | C2 | C3 | 90.0° | 65.0° |
| O | C1 | C2 | H5 | 90.0° | 55.1° |
| O | C1 | C2 | H6 | 90.0° | 175.0° |
| C2 | C1 | C9 | H4 | 90.0° | 120.1° |
| C2 | C1 | C9 | C8 | 90.0° | 95.0° |
| C2 | C1 | C9 | C4 | 90.0° | 84.4° |
| C1 | C2 | C3 | H5 | 90.0° | 120.1° |
| C1 | C2 | C3 | H6 | 90.0° | 120.0° |
| C1 | C2 | C3 | N1 | 90.0° | 180.0° |
| C1 | C2 | H5 | H6 | 90.0° | 119.9° |
| C1 | C2 | C3 | H12 | 90.0° | 59.9° |
| C1 | C2 | C3 | H13 | 90.0° | 60.0° |
| C1 | C9 | C4 | C5 | 90.0° | 180.0° |
| C1 | C9 | C8 | C7 | 90.0° | 180.0° |
| C1 | C9 | C8 | C4 | 90.0° | 179.4° |
| C9 | C1 | C2 | C3 | 90.0° | 175.0° |
| C9 | C1 | C2 | H5 | 90.0° | 64.9° |
| C9 | C1 | C2 | H6 | 90.0° | 55.0° |
| C1 | C9 | C4 | H7 | 90.0° | 0.3° |
| C1 | C9 | C8 | H11 | 90.0° | 0.3° |
| C4 | C5 | C6 | H8 | 90.0° | 179.9° |
| C4 | C5 | C6 | C7 | 90.0° | 0.1° |
| C5 | C4 | C9 | C8 | 90.0° | 0.6° |
| C5 | C4 | C9 | H7 | 90.0° | 179.7° |
| C4 | C5 | C6 | H9 | 90.0° | 179.9° |
| C5 | C6 | C7 | H9 | 90.0° | 180.0° |
| C5 | C6 | C7 | C8 | 90.0° | 0.1° |
| C6 | C5 | C4 | C9 | 90.0° | 0.3° |
| C6 | C5 | C4 | H7 | 90.0° | 180.0° |
| C5 | C6 | C7 | H10 | 90.0° | 180.0° |
| C6 | C7 | C8 | H10 | 90.0° | 179.9° |
| C6 | C7 | C8 | C9 | 90.0° | 0.3° |
| C7 | C6 | C5 | H8 | 90.0° | 179.9° |
| C6 | C7 | C8 | H11 | 90.0° | 180.0° |
| C7 | C8 | C9 | H11 | 90.0° | 179.7° |
| C7 | C8 | C9 | C4 | 90.0° | 0.6° |
| C8 | C7 | C6 | H9 | 90.0° | 179.9° |
| C8 | C9 | C1 | H4 | 90.0° | 25.1° |
| C8 | C9 | C4 | H7 | 90.0° | 179.7° |
| C9 | C8 | C7 | H10 | 90.0° | 179.7° |
| C4 | C9 | C1 | H4 | 90.0° | 155.6° |
| C9 | C4 | C5 | H8 | 90.0° | 179.8° |
| C4 | C9 | C8 | H11 | 90.0° | 179.7° |
| C2 | C3 | N1 | H12 | 90.0° | 120.1° |
| C2 | C3 | N1 | H13 | 90.0° | 120.0° |
| C2 | C3 | N1 | C18 | 90.0° | 180.0° |
| C3 | C2 | C1 | H4 | 90.0° | 54.9° |
| C3 | C2 | H5 | H6 | 90.0° | 120.0° |
| C2 | C3 | H12 | H13 | 90.0° | 119.9° |
| C2 | C3 | N1 | H14 | 90.0° | 56.0° |
| C3 | N1 | C18 | H14 | 90.0° | 124.0° |
| N1 | C3 | C2 | H5 | 90.0° | 59.9° |
| N1 | C3 | C2 | H6 | 90.0° | 60.0° |
| N1 | C3 | H12 | H13 | 90.0° | 120.0° |
| C3 | N1 | C18 | H15 | 90.0° | 180.0° |
| C3 | N1 | C18 | H16 | 90.0° | 60.0° |
| C3 | N1 | C18 | H17 | 90.0° | 60.0° |
| C18 | N1 | C3 | H12 | 90.0° | 60.0° |
| C18 | N1 | C3 | H13 | 90.0° | 60.0° |
| N1 | C18 | H15 | H16 | 90.0° | 120.0° |
| N1 | C18 | H15 | H17 | 90.0° | 120.0° |
| N1 | C18 | H16 | H17 | 90.0° | 120.0° |
| H4 | C1 | C2 | H5 | 90.0° | 175.0° |
| H4 | C1 | C2 | H6 | 90.0° | 65.1° |
| H5 | C2 | C3 | H12 | 90.0° | 180.0° |
| H5 | C2 | C3 | H13 | 90.0° | 60.1° |
| H6 | C2 | C3 | H12 | 90.0° | 60.1° |
| H6 | C2 | C3 | H13 | 90.0° | 180.0° |
| H7 | C4 | C5 | H8 | 90.0° | 0.1° |
| H8 | C5 | C6 | H9 | 90.0° | 0.0° |
| H9 | C6 | C7 | H10 | 90.0° | 0.0° |
| H10 | C7 | C8 | H11 | 90.0° | 0.1° |
| H12 | C3 | N1 | H14 | 90.0° | 176.0° |
| H13 | C3 | N1 | H14 | 90.0° | 64.0° |
| H14 | N1 | C18 | H15 | 90.0° | 56.0° |
| H14 | N1 | C18 | H16 | 90.0° | 176.0° |
| H14 | N1 | C18 | H17 | 90.0° | 64.0° |
| H15 | C18 | H16 | H17 | 90.0° | 120.0° |
