T21
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F3 | C14 | sing | 1.40Å | 1.32Å | |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C12 | sing | 1.51Å | 1.50Å | |
| C14 | F2 | sing | 1.40Å | 1.32Å | |
| C14 | F1 | sing | 1.40Å | 1.32Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.48Å | 1.49Å | |
| C7 | C6 | doub | 1.36Å | 1.41Å | Aromatic |
| C7 | O1 | sing | 1.35Å | 1.27Å | Aromatic |
| C6 | C3 | sing | 1.46Å | 1.44Å | Aromatic |
| O1 | C4 | sing | 1.34Å | 1.32Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.36Å | Aromatic |
| C3 | C2 | sing | 1.41Å | 1.39Å | |
| O2 | C2 | doub | 1.22Å | 1.36Å | |
| C4 | C5 | sing | 1.41Å | 1.38Å | |
| C2 | N | sing | 1.35Å | 1.35Å | |
| C5 | C1 | doub | 1.35Å | 1.39Å | |
| N | C1 | sing | 1.36Å | 1.34Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| N | H4 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F3 | C14 | C12 | 109.5° | 109.4° |
| F3 | C14 | F2 | 109.4° | 109.5° |
| F3 | C14 | F1 | 109.4° | 109.5° |
| C10 | C11 | C12 | 120.0° | 120.2° |
| C11 | C10 | C9 | 120.0° | 120.2° |
| C10 | C11 | H5 | 120.0° | 119.9° |
| C11 | C10 | H6 | 120.0° | 119.9° |
| C11 | C12 | C14 | 120.0° | 119.9° |
| C11 | C12 | C13 | 120.0° | 120.2° |
| C12 | C11 | H5 | 120.0° | 119.9° |
| C10 | C9 | C8 | 120.0° | 119.8° |
| C9 | C10 | H6 | 120.0° | 119.9° |
| C10 | C9 | H7 | 120.0° | 120.1° |
| C12 | C14 | F2 | 109.5° | 109.5° |
| C12 | C14 | F1 | 109.5° | 109.5° |
| C14 | C12 | C13 | 120.0° | 120.0° |
| F2 | C14 | F1 | 109.5° | 109.5° |
| C12 | C13 | C8 | 119.9° | 119.9° |
| C12 | C13 | H8 | 120.0° | 120.0° |
| C9 | C8 | C13 | 120.0° | 119.7° |
| C9 | C8 | C7 | 120.0° | 120.1° |
| C8 | C9 | H7 | 120.0° | 120.1° |
| C13 | C8 | C7 | 120.0° | 120.2° |
| C8 | C13 | H8 | 120.0° | 120.1° |
| C8 | C7 | C6 | 125.5° | 125.2° |
| C8 | C7 | O1 | 125.5° | 125.2° |
| C6 | C7 | O1 | 109.0° | 109.6° |
| C7 | C6 | C3 | 104.0° | 106.0° |
| C7 | C6 | H2 | 128.0° | 127.0° |
| C7 | O1 | C4 | 112.2° | 110.9° |
| C6 | C3 | C4 | 105.7° | 105.8° |
| C6 | C3 | C2 | 135.6° | 134.8° |
| C3 | C6 | H2 | 128.0° | 127.0° |
| O1 | C4 | C3 | 109.1° | 107.7° |
| O1 | C4 | C5 | 128.4° | 133.7° |
| C4 | C3 | C2 | 118.7° | 119.4° |
| C3 | C4 | C5 | 122.6° | 118.6° |
| C3 | C2 | O2 | 120.3° | 120.2° |
| C3 | C2 | N | 119.3° | 119.5° |
| O2 | C2 | N | 120.3° | 120.3° |
| C4 | C5 | C1 | 116.8° | 119.8° |
| C4 | C5 | H3 | 121.6° | 120.1° |
| C2 | N | C1 | 121.8° | 121.2° |
| C2 | N | H4 | 119.1° | 119.4° |
| C5 | C1 | N | 120.7° | 121.6° |
| C5 | C1 | H1 | 119.7° | 119.2° |
| C1 | C5 | H3 | 121.6° | 120.1° |
| N | C1 | H1 | 119.6° | 119.2° |
| C1 | N | H4 | 119.1° | 119.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F3 | C14 | C12 | C11 | 25.1° | 120.0° |
| F3 | C14 | C12 | F2 | 120.0° | 120.0° |
| F3 | C14 | C12 | F1 | 120.0° | 120.0° |
| F3 | C14 | F2 | F1 | 119.9° | 120.0° |
| F3 | C14 | C12 | C13 | 154.9° | 59.9° |
| C10 | C11 | C12 | H5 | 180.0° | 179.7° |
| C11 | C10 | C9 | H6 | 180.0° | 179.9° |
| C10 | C11 | C12 | C14 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C11 | C10 | C9 | C8 | 0.0° | 0.0° |
| C11 | C10 | C9 | H7 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.0° | 0.0° |
| C11 | C12 | C14 | C13 | 180.0° | 180.0° |
| C11 | C12 | C14 | F2 | 145.1° | 0.0° |
| C11 | C12 | C14 | F1 | 94.9° | 120.0° |
| C11 | C12 | C13 | C8 | 0.0° | 0.0° |
| C12 | C11 | C10 | H6 | 180.0° | 180.0° |
| C11 | C12 | C13 | H8 | 180.0° | 180.0° |
| C10 | C9 | C8 | H7 | 180.0° | 180.0° |
| C10 | C9 | C8 | C13 | 0.0° | 0.0° |
| C10 | C9 | C8 | C7 | 180.0° | 180.0° |
| C9 | C10 | C11 | H5 | 180.0° | 179.8° |
| C12 | C14 | F2 | F1 | 120.0° | 120.0° |
| C14 | C12 | C13 | C8 | 180.0° | 180.0° |
| C14 | C12 | C11 | H5 | 0.0° | 0.2° |
| C14 | C12 | C13 | H8 | 0.0° | 0.0° |
| F2 | C14 | C12 | C13 | 34.9° | 179.9° |
| F1 | C14 | C12 | C13 | 85.1° | 60.0° |
| C12 | C13 | C8 | C9 | 0.0° | 0.0° |
| C12 | C13 | C8 | H8 | 180.0° | 180.0° |
| C12 | C13 | C8 | C7 | 180.0° | 180.0° |
| C13 | C12 | C11 | H5 | 180.0° | 179.7° |
| C9 | C8 | C13 | C7 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 15.3° | 0.1° |
| C9 | C8 | C7 | O1 | 164.7° | 179.9° |
| C8 | C9 | C10 | H6 | 180.0° | 180.0° |
| C9 | C8 | C13 | H8 | 180.0° | 180.0° |
| C13 | C8 | C7 | C6 | 164.7° | 180.0° |
| C13 | C8 | C7 | O1 | 15.3° | 0.1° |
| C13 | C8 | C9 | H7 | 180.0° | 180.0° |
| C8 | C7 | C6 | O1 | 180.0° | 179.9° |
| C8 | C7 | C6 | C3 | 180.0° | 179.9° |
| C8 | C7 | O1 | C4 | 180.0° | 179.9° |
| C8 | C7 | C6 | H2 | 0.0° | 0.0° |
| C7 | C8 | C9 | H7 | 0.0° | 0.0° |
| C7 | C8 | C13 | H8 | 0.0° | 0.0° |
| C7 | C6 | C3 | H2 | 180.0° | 180.0° |
| C6 | C7 | O1 | C4 | 0.0° | 0.0° |
| C7 | C6 | C3 | C4 | 0.0° | 0.0° |
| C7 | C6 | C3 | C2 | 180.0° | 180.0° |
| O1 | C7 | C6 | C3 | 0.0° | 0.0° |
| C7 | O1 | C4 | C3 | 0.0° | 0.0° |
| C7 | O1 | C4 | C5 | 180.0° | 179.7° |
| O1 | C7 | C6 | H2 | 180.0° | 179.9° |
| C6 | C3 | C4 | O1 | 0.0° | 0.0° |
| C6 | C3 | C4 | C2 | 180.0° | 180.0° |
| C6 | C3 | C2 | O2 | 0.1° | 0.1° |
| C6 | C3 | C4 | C5 | 180.0° | 179.8° |
| C6 | C3 | C2 | N | 180.0° | 179.7° |
| O1 | C4 | C3 | C5 | 179.9° | 179.8° |
| O1 | C4 | C3 | C2 | 180.0° | 180.0° |
| O1 | C4 | C5 | C1 | 180.0° | 179.6° |
| O1 | C4 | C5 | H3 | 0.0° | 0.3° |
| C4 | C3 | C2 | O2 | 179.9° | 180.0° |
| C4 | C3 | C2 | N | 0.1° | 0.2° |
| C3 | C4 | C5 | C1 | 0.0° | 0.1° |
| C4 | C3 | C6 | H2 | 179.9° | 179.9° |
| C3 | C4 | C5 | H3 | 179.9° | 180.0° |
| C3 | C2 | O2 | N | 179.9° | 179.8° |
| C2 | C3 | C4 | C5 | 0.1° | 0.2° |
| C3 | C2 | N | C1 | 0.0° | 0.0° |
| C2 | C3 | C6 | H2 | 0.0° | 0.1° |
| C3 | C2 | N | H4 | 180.0° | 180.0° |
| O2 | C2 | N | C1 | 179.9° | 179.8° |
| O2 | C2 | N | H4 | 0.1° | 0.2° |
| C4 | C5 | C1 | H3 | 180.0° | 179.9° |
| C4 | C5 | C1 | N | 0.0° | 0.4° |
| C4 | C5 | C1 | H1 | 180.0° | 180.0° |
| C2 | N | C1 | C5 | 0.0° | 0.4° |
| C2 | N | C1 | H4 | 180.0° | 180.0° |
| C2 | N | C1 | H1 | 180.0° | 180.0° |
| C5 | C1 | N | H1 | 180.0° | 179.6° |
| C5 | C1 | N | H4 | 180.0° | 179.7° |
| N | C1 | C5 | H3 | 179.9° | 179.7° |
| H1 | C1 | C5 | H3 | 0.0° | 0.1° |
| H1 | C1 | N | H4 | 0.0° | 0.1° |
| H5 | C11 | C10 | H6 | 0.0° | 0.3° |
| H6 | C10 | C9 | H7 | 0.0° | 0.1° |
