29B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | F18 | sing | 1.35Å | 1.35Å | |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.39Å | 1.43Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | C5 | sing | 1.48Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | C7 | sing | 1.42Å | 1.44Å | Aromatic |
| C7 | C11 | doub | 1.36Å | 1.42Å | Aromatic |
| C12 | C8 | sing | 1.48Å | 1.44Å | Aromatic |
| N9 | C8 | doub | 1.32Å | 1.41Å | Aromatic |
| N9 | N10 | sing | 1.40Å | 1.35Å | Aromatic |
| HN10 | N10 | sing | 0.97Å | 1.00Å | |
| N10 | C11 | sing | 1.35Å | 1.36Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | C12 | doub | 1.40Å | 1.42Å | Aromatic |
| C12 | C17 | sing | 1.40Å | 1.43Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | N15 | doub | 1.32Å | 1.33Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N15 | C16 | sing | 1.32Å | 1.33Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.42Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 119.6° | 120.1° |
| C6 | C1 | H1 | 120.2° | 120.0° |
| C1 | C6 | C5 | 121.5° | 119.9° |
| C1 | C6 | H6 | 119.3° | 120.0° |
| C2 | C1 | H1 | 120.2° | 120.0° |
| C1 | C2 | C3 | 120.3° | 120.2° |
| C1 | C2 | F18 | 119.7° | 119.9° |
| C3 | C2 | F18 | 120.0° | 119.9° |
| C2 | C3 | C4 | 120.5° | 120.1° |
| C2 | C3 | H3 | 119.7° | 120.0° |
| C4 | C3 | H3 | 119.7° | 119.9° |
| C3 | C4 | C5 | 120.6° | 119.8° |
| C3 | C4 | H4 | 119.7° | 120.1° |
| C5 | C4 | H4 | 119.7° | 120.1° |
| C4 | C5 | C7 | 120.9° | 120.1° |
| C4 | C5 | C6 | 117.5° | 119.8° |
| C7 | C5 | C6 | 121.6° | 120.1° |
| C5 | C7 | C8 | 132.4° | 126.2° |
| C5 | C7 | C11 | 122.3° | 126.3° |
| C5 | C6 | H6 | 119.2° | 120.1° |
| C8 | C7 | C11 | 105.2° | 107.5° |
| C7 | C8 | C12 | 132.7° | 126.1° |
| C7 | C8 | N9 | 106.3° | 107.8° |
| C7 | C11 | N10 | 109.9° | 107.8° |
| C7 | C11 | H11 | 125.1° | 126.1° |
| C12 | C8 | N9 | 121.0° | 126.1° |
| C8 | C12 | C13 | 119.7° | 120.9° |
| C8 | C12 | C17 | 123.4° | 120.9° |
| C8 | N9 | N10 | 109.7° | 108.4° |
| N9 | N10 | HN10 | 125.5° | 125.8° |
| N9 | N10 | C11 | 108.9° | 108.4° |
| HN10 | N10 | C11 | 125.6° | 125.8° |
| N10 | C11 | H11 | 125.1° | 126.0° |
| C13 | C12 | C17 | 116.9° | 118.2° |
| C12 | C13 | C14 | 120.3° | 119.0° |
| C12 | C13 | H13 | 119.9° | 120.5° |
| C12 | C17 | C16 | 118.8° | 119.0° |
| C12 | C17 | H17 | 120.6° | 120.5° |
| C14 | C13 | H13 | 119.9° | 120.5° |
| C13 | C14 | N15 | 120.8° | 120.9° |
| C13 | C14 | H14 | 119.6° | 119.6° |
| N15 | C14 | H14 | 119.6° | 119.5° |
| C14 | N15 | C16 | 121.6° | 122.0° |
| N15 | C16 | C17 | 121.7° | 120.9° |
| N15 | C16 | H16 | 119.2° | 119.6° |
| C17 | C16 | H16 | 119.2° | 119.6° |
| C16 | C17 | H17 | 120.6° | 120.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C6 | C1 | C2 | C3 | 0.1° | 0.3° |
| C6 | C1 | C2 | F18 | 179.7° | 179.7° |
| C1 | C6 | C5 | C4 | 0.2° | 0.5° |
| C1 | C6 | C5 | C7 | 178.6° | 179.7° |
| C1 | C6 | C5 | H6 | 180.0° | 179.5° |
| C1 | C2 | C3 | F18 | 179.8° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.1° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.6° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| H1 | C1 | C2 | C3 | 179.9° | 180.0° |
| H1 | C1 | C2 | F18 | 0.2° | 0.0° |
| H1 | C1 | C6 | C5 | 179.9° | 179.7° |
| H1 | C1 | C6 | H6 | 0.1° | 0.3° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| F18 | C2 | C3 | C4 | 179.7° | 180.0° |
| F18 | C2 | C3 | H3 | 0.3° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C7 | 178.7° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| H3 | C3 | C4 | C5 | 180.0° | 180.0° |
| H3 | C3 | C4 | H4 | 0.0° | 0.0° |
| C4 | C5 | C7 | C6 | 178.8° | 179.8° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| C4 | C5 | C7 | C8 | 43.9° | 130.3° |
| C4 | C5 | C7 | C11 | 131.4° | 50.0° |
| H4 | C4 | C5 | C7 | 1.3° | 0.0° |
| H4 | C4 | C5 | C6 | 179.9° | 179.8° |
| C7 | C5 | C6 | H6 | 1.4° | 0.2° |
| C5 | C7 | C8 | C11 | 175.9° | 179.8° |
| C5 | C7 | C8 | C12 | 7.5° | 0.0° |
| C5 | C7 | C8 | N9 | 174.8° | 180.0° |
| C5 | C7 | C11 | N10 | 175.4° | 179.8° |
| C5 | C7 | C11 | H11 | 4.6° | 0.0° |
| C6 | C5 | C7 | C8 | 137.3° | 49.5° |
| C6 | C5 | C7 | C11 | 47.4° | 130.2° |
| C7 | C8 | C12 | N9 | 177.4° | 180.0° |
| C7 | C8 | N9 | N10 | 0.9° | 0.0° |
| C8 | C7 | C11 | N10 | 1.0° | 0.5° |
| C8 | C7 | C11 | H11 | 179.0° | 179.7° |
| C7 | C8 | C12 | C13 | 152.3° | 34.7° |
| C7 | C8 | C12 | C17 | 28.3° | 145.0° |
| C11 | C7 | C8 | C12 | 176.5° | 179.7° |
| C11 | C7 | C8 | N9 | 1.2° | 0.3° |
| C7 | C11 | N10 | N9 | 0.5° | 0.5° |
| C7 | C11 | N10 | HN10 | 179.5° | 179.9° |
| C7 | C11 | N10 | H11 | 180.0° | 179.8° |
| C12 | C8 | N9 | N10 | 177.1° | 180.0° |
| C8 | C12 | C13 | C17 | 179.4° | 179.7° |
| C8 | C12 | C13 | C14 | 179.6° | 180.0° |
| C8 | C12 | C13 | H13 | 0.4° | 0.1° |
| C8 | C12 | C17 | C16 | 179.5° | 179.8° |
| C8 | C12 | C17 | H17 | 0.5° | 0.1° |
| C8 | N9 | N10 | HN10 | 179.7° | 180.0° |
| C8 | N9 | N10 | C11 | 0.3° | 0.3° |
| N9 | C8 | C12 | C13 | 30.3° | 145.3° |
| N9 | C8 | C12 | C17 | 149.1° | 35.0° |
| N9 | N10 | HN10 | C11 | 180.0° | 179.6° |
| N9 | N10 | C11 | H11 | 179.5° | 179.7° |
| HN10 | N10 | C11 | H11 | 0.5° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | N15 | 0.2° | 0.1° |
| C12 | C13 | C14 | H14 | 179.8° | 180.0° |
| C13 | C12 | C17 | C16 | 0.1° | 0.5° |
| C13 | C12 | C17 | H17 | 179.9° | 179.8° |
| C17 | C12 | C13 | C14 | 0.2° | 0.2° |
| C17 | C12 | C13 | H13 | 179.8° | 179.8° |
| C12 | C17 | C16 | N15 | 0.0° | 0.5° |
| C12 | C17 | C16 | H17 | 180.0° | 179.7° |
| C12 | C17 | C16 | H16 | 180.0° | 179.7° |
| C13 | C14 | N15 | H14 | 180.0° | 179.9° |
| C13 | C14 | N15 | C16 | 0.1° | 0.1° |
| H13 | C13 | C14 | N15 | 179.8° | 179.9° |
| H13 | C13 | C14 | H14 | 0.2° | 0.0° |
| C14 | N15 | C16 | C17 | 0.0° | 0.2° |
| C14 | N15 | C16 | H16 | 180.0° | 180.0° |
| H14 | C14 | N15 | C16 | 179.9° | 180.0° |
| N15 | C16 | C17 | H16 | 180.0° | 179.7° |
| N15 | C16 | C17 | H17 | 180.0° | 179.8° |
| H16 | C16 | C17 | H17 | 0.0° | 0.0° |
