F8E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C10 | sing | 1.89Å | 1.89Å | |
| O2 | C1 | sing | 1.45Å | 1.42Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C3 | O2 | sing | 1.35Å | 1.37Å | |
| O4 | C3 | doub | 1.21Å | 1.23Å | |
| C5 | C3 | sing | 1.48Å | 1.47Å | |
| C10 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.37Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | N12 | sing | 1.40Å | 1.39Å | |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | N12 | sing | 1.38Å | 1.39Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å | |
| N22 | C13 | doub | 1.33Å | 1.34Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.37Å | Aromatic |
| C19 | C14 | doub | 1.41Å | 1.37Å | Aromatic |
| C14 | C15 | sing | 1.46Å | 1.41Å | Aromatic |
| C16 | C15 | doub | 1.34Å | 1.37Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| N17 | C16 | sing | 1.37Å | 1.37Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | N17 | sing | 1.37Å | 1.36Å | Aromatic |
| HN17 | N17 | sing | 0.97Å | 1.00Å | |
| N20 | C19 | sing | 1.33Å | 1.33Å | Aromatic |
| C21 | N20 | doub | 1.32Å | 1.33Å | Aromatic |
| C21 | N22 | sing | 1.32Å | 1.34Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C10 | C5 | 122.3° | 120.0° |
| BR | C10 | C9 | 117.1° | 120.0° |
| O2 | C1 | H1 | 109.5° | 109.5° |
| O2 | C1 | H1A | 109.5° | 109.5° |
| O2 | C1 | H1B | 109.5° | 109.5° |
| C1 | O2 | C3 | 112.4° | 117.0° |
| H1 | C1 | H1A | 109.5° | 109.4° |
| H1 | C1 | H1B | 109.4° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| O2 | C3 | O4 | 129.1° | 120.0° |
| O2 | C3 | C5 | 108.4° | 120.0° |
| O4 | C3 | C5 | 122.6° | 120.0° |
| C3 | C5 | C10 | 123.8° | 120.1° |
| C3 | C5 | C6 | 116.0° | 120.1° |
| C10 | C5 | C6 | 120.2° | 119.8° |
| C5 | C10 | C9 | 120.6° | 120.0° |
| C5 | C6 | C7 | 119.0° | 119.8° |
| C5 | C6 | H6 | 120.5° | 120.2° |
| C7 | C6 | H6 | 120.5° | 120.0° |
| C6 | C7 | C8 | 121.3° | 120.0° |
| C6 | C7 | N12 | 114.2° | 120.0° |
| C8 | C7 | N12 | 124.6° | 120.0° |
| C7 | C8 | C9 | 119.9° | 120.2° |
| C7 | C8 | H8 | 120.1° | 119.9° |
| C7 | N12 | C13 | 126.3° | 120.0° |
| C7 | N12 | HN12 | 116.8° | 119.9° |
| C9 | C8 | H8 | 120.0° | 119.9° |
| C8 | C9 | C10 | 119.1° | 120.3° |
| C8 | C9 | H9 | 120.5° | 119.8° |
| C10 | C9 | H9 | 120.5° | 119.9° |
| C13 | N12 | HN12 | 116.9° | 120.0° |
| N12 | C13 | N22 | 126.7° | 120.9° |
| N12 | C13 | C14 | 114.7° | 120.8° |
| N22 | C13 | C14 | 118.6° | 118.3° |
| C13 | N22 | C21 | 117.9° | 121.0° |
| C13 | C14 | C19 | 117.5° | 118.7° |
| C13 | C14 | C15 | 133.8° | 135.1° |
| C19 | C14 | C15 | 108.7° | 106.2° |
| C14 | C19 | N17 | 107.0° | 107.2° |
| C14 | C19 | N20 | 126.7° | 118.6° |
| C14 | C15 | C16 | 106.0° | 106.8° |
| C14 | C15 | H15 | 127.0° | 126.6° |
| C16 | C15 | H15 | 127.0° | 126.6° |
| C15 | C16 | N17 | 108.7° | 109.9° |
| C15 | C16 | H16 | 125.6° | 125.1° |
| N17 | C16 | H16 | 125.7° | 125.1° |
| C16 | N17 | C19 | 109.6° | 110.0° |
| C16 | N17 | HN17 | 125.2° | 125.0° |
| C19 | N17 | HN17 | 125.2° | 125.0° |
| N17 | C19 | N20 | 126.3° | 134.2° |
| C19 | N20 | C21 | 110.3° | 120.7° |
| N20 | C21 | N22 | 129.1° | 122.7° |
| N20 | C21 | H21 | 115.4° | 118.7° |
| N22 | C21 | H21 | 115.5° | 118.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C10 | C5 | C3 | 0.3° | 0.3° |
| BR | C10 | C5 | C9 | 179.9° | 179.5° |
| BR | C10 | C5 | C6 | 179.5° | 180.0° |
| BR | C10 | C9 | C8 | 179.9° | 180.0° |
| BR | C10 | C9 | H9 | 0.1° | 0.2° |
| O2 | C1 | H1 | H1A | 120.0° | 120.0° |
| O2 | C1 | H1 | H1B | 120.0° | 120.0° |
| O2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | O2 | C3 | O4 | 69.1° | 0.0° |
| C1 | O2 | C3 | C5 | 111.0° | 180.0° |
| H1 | C1 | H1A | H1B | 119.9° | 120.0° |
| H1 | C1 | O2 | C3 | 180.0° | 180.0° |
| H1A | C1 | O2 | C3 | 60.0° | 60.0° |
| H1B | C1 | O2 | C3 | 60.0° | 60.0° |
| O2 | C3 | O4 | C5 | 180.0° | 180.0° |
| O2 | C3 | C5 | C10 | 81.1° | 179.7° |
| O2 | C3 | C5 | C6 | 99.6° | 0.0° |
| O4 | C3 | C5 | C10 | 98.9° | 0.3° |
| O4 | C3 | C5 | C6 | 80.4° | 180.0° |
| C3 | C5 | C10 | C6 | 179.3° | 179.7° |
| C3 | C5 | C6 | C7 | 179.9° | 180.0° |
| C3 | C5 | C6 | H6 | 0.1° | 0.1° |
| C3 | C5 | C10 | C9 | 179.6° | 179.8° |
| C10 | C5 | C6 | C7 | 0.6° | 0.3° |
| C10 | C5 | C6 | H6 | 179.4° | 179.8° |
| C5 | C10 | C9 | C8 | 0.1° | 0.5° |
| C5 | C10 | C9 | H9 | 179.9° | 179.7° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.3° | 0.0° |
| C5 | C6 | C7 | N12 | 179.4° | 180.0° |
| C6 | C5 | C10 | C9 | 0.4° | 0.5° |
| C6 | C7 | C8 | N12 | 179.7° | 180.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C6 | C7 | C8 | H8 | 179.8° | 180.0° |
| C6 | C7 | N12 | C13 | 152.8° | 32.9° |
| C6 | C7 | N12 | HN12 | 27.2° | 147.1° |
| H6 | C6 | C7 | C8 | 179.7° | 180.0° |
| H6 | C6 | C7 | N12 | 0.6° | 0.1° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.4° | 0.3° |
| C7 | C8 | C9 | H9 | 179.6° | 180.0° |
| C8 | C7 | N12 | C13 | 27.5° | 147.1° |
| C8 | C7 | N12 | HN12 | 152.5° | 32.9° |
| N12 | C7 | C8 | C9 | 179.9° | 180.0° |
| N12 | C7 | C8 | H8 | 0.1° | 0.0° |
| C7 | N12 | C13 | HN12 | 180.0° | 180.0° |
| C7 | N12 | C13 | N22 | 2.6° | 5.2° |
| C7 | N12 | C13 | C14 | 177.5° | 174.4° |
| C8 | C9 | C10 | H9 | 180.0° | 179.8° |
| H8 | C8 | C9 | C10 | 179.6° | 179.7° |
| H8 | C8 | C9 | H9 | 0.4° | 0.0° |
| N12 | C13 | N22 | C14 | 179.9° | 179.7° |
| N12 | C13 | C14 | C19 | 179.1° | 180.0° |
| N12 | C13 | C14 | C15 | 1.1° | 0.1° |
| N12 | C13 | N22 | C21 | 180.0° | 179.7° |
| HN12 | N12 | C13 | N22 | 177.4° | 174.8° |
| HN12 | N12 | C13 | C14 | 2.5° | 5.6° |
| N22 | C13 | C14 | C19 | 1.0° | 0.3° |
| N22 | C13 | C14 | C15 | 179.0° | 179.8° |
| C13 | N22 | C21 | N20 | 1.0° | 0.6° |
| C13 | N22 | C21 | H21 | 179.0° | 179.7° |
| C13 | C14 | C19 | C15 | 178.5° | 179.9° |
| C13 | C14 | C15 | C16 | 178.3° | 179.9° |
| C13 | C14 | C15 | H15 | 1.6° | 0.0° |
| C13 | C14 | C19 | N17 | 179.1° | 180.0° |
| C13 | C14 | C19 | N20 | 1.1° | 0.0° |
| C14 | C13 | N22 | C21 | 0.1° | 0.6° |
| C19 | C14 | C15 | C16 | 0.2° | 0.0° |
| C19 | C14 | C15 | H15 | 179.8° | 180.0° |
| C14 | C19 | N17 | C16 | 0.8° | 0.0° |
| C14 | C19 | N17 | N20 | 179.8° | 180.0° |
| C14 | C19 | N17 | HN17 | 179.2° | 180.0° |
| C14 | C19 | N20 | C21 | 0.2° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | N17 | 0.3° | 0.0° |
| C14 | C15 | C16 | H16 | 179.6° | 179.9° |
| C15 | C14 | C19 | N17 | 0.6° | 0.0° |
| C15 | C14 | C19 | N20 | 179.6° | 179.9° |
| C15 | C16 | N17 | H16 | 180.0° | 179.9° |
| C15 | C16 | N17 | C19 | 0.7° | 0.0° |
| C15 | C16 | N17 | HN17 | 179.3° | 180.0° |
| H15 | C15 | C16 | N17 | 179.7° | 180.0° |
| H15 | C15 | C16 | H16 | 0.3° | 0.1° |
| C16 | N17 | C19 | HN17 | 180.0° | 180.0° |
| C16 | N17 | C19 | N20 | 179.4° | 179.9° |
| H16 | C16 | N17 | C19 | 179.2° | 179.9° |
| H16 | C16 | N17 | HN17 | 0.8° | 0.0° |
| N17 | C19 | N20 | C21 | 179.9° | 180.0° |
| HN17 | N17 | C19 | N20 | 0.6° | 0.0° |
| C19 | N20 | C21 | N22 | 0.9° | 0.3° |
| C19 | N20 | C21 | H21 | 179.1° | 179.9° |
| N20 | C21 | N22 | H21 | 180.0° | 179.6° |
