A4T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C10 | sing | 1.35Å | 1.35Å | |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.48Å | 1.49Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.52Å | |
| C1 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C | N | sing | 1.47Å | 1.45Å | |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | CL | sing | 1.74Å | 1.73Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| N | H9 | sing | 1.01Å | 1.00Å | |
| N | H10 | sing | 1.01Å | 1.00Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C10 | C9 | 117.9° | 120.1° |
| F | C10 | C5 | 118.7° | 120.1° |
| C10 | C9 | C8 | 118.5° | 120.1° |
| C9 | C10 | C5 | 123.3° | 119.8° |
| C10 | C9 | H5 | 120.8° | 120.0° |
| C9 | C8 | C7 | 120.2° | 120.2° |
| C9 | C8 | H4 | 119.9° | 119.8° |
| C8 | C9 | H5 | 120.7° | 119.9° |
| C10 | C5 | C4 | 122.9° | 120.1° |
| C10 | C5 | C6 | 116.6° | 119.8° |
| C2 | C3 | C4 | 120.7° | 119.9° |
| C3 | C2 | C1 | 121.2° | 120.1° |
| C3 | C2 | H1 | 119.4° | 119.9° |
| C2 | C3 | H2 | 119.6° | 120.0° |
| C3 | C4 | C5 | 120.2° | 120.1° |
| C3 | C4 | C11 | 117.5° | 119.8° |
| C4 | C3 | H2 | 119.6° | 120.1° |
| C2 | C1 | C | 123.8° | 119.8° |
| C2 | C1 | C12 | 118.3° | 120.3° |
| C1 | C2 | H1 | 119.4° | 120.0° |
| C8 | C7 | C6 | 120.3° | 120.2° |
| C7 | C8 | H4 | 119.9° | 119.9° |
| C8 | C7 | H12 | 119.9° | 119.9° |
| C4 | C5 | C6 | 120.4° | 120.1° |
| C5 | C4 | C11 | 122.3° | 120.1° |
| C5 | C6 | C7 | 121.1° | 119.9° |
| C5 | C6 | H3 | 119.4° | 120.1° |
| C4 | C11 | C12 | 121.8° | 119.9° |
| C4 | C11 | CL | 119.9° | 120.1° |
| C7 | C6 | H3 | 119.5° | 120.1° |
| C6 | C7 | H12 | 119.8° | 119.9° |
| C | C1 | C12 | 117.7° | 119.9° |
| C1 | C | N | 115.7° | 109.4° |
| C1 | C | H7 | 107.9° | 109.5° |
| C1 | C | H8 | 107.9° | 109.5° |
| C1 | C12 | C11 | 120.4° | 120.1° |
| C1 | C12 | H6 | 119.8° | 119.9° |
| N | C | H7 | 107.9° | 109.5° |
| N | C | H8 | 107.9° | 109.4° |
| C | N | H9 | 109.5° | 111.0° |
| C | N | H10 | 109.5° | 110.9° |
| C12 | C11 | CL | 118.2° | 120.0° |
| C11 | C12 | H6 | 119.8° | 120.0° |
| H7 | C | H8 | 109.5° | 109.5° |
| H9 | N | H10 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C10 | C9 | C5 | 175.5° | 180.0° |
| F | C10 | C9 | C8 | 173.6° | 180.0° |
| F | C10 | C5 | C4 | 11.0° | 0.0° |
| F | C10 | C5 | C6 | 173.3° | 179.7° |
| F | C10 | C9 | H5 | 6.4° | 0.1° |
| C10 | C9 | C8 | H5 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 0.5° | 0.3° |
| C9 | C10 | C5 | C4 | 173.6° | 180.0° |
| C9 | C10 | C5 | C6 | 2.2° | 0.3° |
| C10 | C9 | C8 | H4 | 179.5° | 180.0° |
| C8 | C9 | C10 | C5 | 1.9° | 0.0° |
| C9 | C8 | C7 | H4 | 180.0° | 179.7° |
| C9 | C8 | C7 | C6 | 2.3° | 0.3° |
| C9 | C8 | C7 | H12 | 177.7° | 180.0° |
| C10 | C5 | C4 | C3 | 111.5° | 115.3° |
| C10 | C5 | C4 | C6 | 175.6° | 179.7° |
| C10 | C5 | C4 | C11 | 69.6° | 64.7° |
| C10 | C5 | C6 | C7 | 0.2° | 0.3° |
| C10 | C5 | C6 | H3 | 179.8° | 179.8° |
| C5 | C10 | C9 | H5 | 178.1° | 180.0° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 178.8° | 180.0° |
| C2 | C3 | C4 | C11 | 0.1° | 0.0° |
| C3 | C2 | C1 | C | 173.2° | 180.0° |
| C3 | C2 | C1 | C12 | 1.6° | 0.3° |
| C4 | C3 | C2 | C1 | 0.9° | 0.0° |
| C3 | C4 | C5 | C11 | 178.9° | 180.0° |
| C3 | C4 | C5 | C6 | 72.9° | 65.0° |
| C3 | C4 | C11 | C12 | 0.0° | 0.3° |
| C3 | C4 | C11 | CL | 179.4° | 180.0° |
| C4 | C3 | C2 | H1 | 179.1° | 180.0° |
| C2 | C1 | C | C12 | 174.9° | 179.8° |
| C2 | C1 | C | N | 137.4° | 89.8° |
| C2 | C1 | C12 | C11 | 1.5° | 0.5° |
| C1 | C2 | C3 | H2 | 179.1° | 180.0° |
| C2 | C1 | C12 | H6 | 178.5° | 179.7° |
| C2 | C1 | C | H7 | 16.5° | 30.2° |
| C2 | C1 | C | H8 | 101.7° | 150.3° |
| C8 | C7 | C6 | C5 | 2.0° | 0.0° |
| C8 | C7 | C6 | H12 | 180.0° | 179.8° |
| C8 | C7 | C6 | H3 | 178.0° | 180.0° |
| C7 | C8 | C9 | H5 | 179.6° | 179.8° |
| C4 | C5 | C6 | C7 | 175.6° | 180.0° |
| C5 | C4 | C11 | C12 | 178.9° | 179.7° |
| C5 | C4 | C11 | CL | 0.5° | 0.0° |
| C5 | C4 | C3 | H2 | 1.1° | 0.0° |
| C4 | C5 | C6 | H3 | 4.4° | 0.1° |
| C6 | C5 | C4 | C11 | 106.0° | 115.0° |
| C5 | C6 | C7 | H3 | 180.0° | 179.9° |
| C5 | C6 | C7 | H12 | 178.0° | 179.7° |
| C4 | C11 | C12 | C1 | 0.7° | 0.5° |
| C4 | C11 | C12 | CL | 179.4° | 179.7° |
| C11 | C4 | C3 | H2 | 179.9° | 180.0° |
| C4 | C11 | C12 | H6 | 179.3° | 179.7° |
| C6 | C7 | C8 | H4 | 177.7° | 180.0° |
| C1 | C | N | H7 | 120.9° | 120.0° |
| C1 | C | N | H8 | 120.9° | 119.9° |
| C | C1 | C12 | C11 | 173.7° | 179.7° |
| C | C1 | C2 | H1 | 6.7° | 0.0° |
| C | C1 | C12 | H6 | 6.3° | 0.0° |
| C1 | C | H7 | H8 | 117.2° | 120.0° |
| C1 | C | N | H9 | 180.0° | 56.1° |
| C1 | C | N | H10 | 60.0° | 180.0° |
| C12 | C1 | C | N | 47.7° | 90.0° |
| C1 | C12 | C11 | H6 | 180.0° | 179.7° |
| C1 | C12 | C11 | CL | 179.9° | 179.7° |
| C12 | C1 | C2 | H1 | 178.4° | 179.8° |
| C12 | C1 | C | H7 | 168.5° | 150.0° |
| C12 | C1 | C | H8 | 73.3° | 29.9° |
| N | C | H7 | H8 | 117.2° | 120.0° |
| C | N | H9 | H10 | 120.0° | 123.9° |
| CL | C11 | C12 | H6 | 0.1° | 0.0° |
| H1 | C2 | C3 | H2 | 0.9° | 0.0° |
| H3 | C6 | C7 | H12 | 2.0° | 0.2° |
| H4 | C8 | C9 | H5 | 0.5° | 0.0° |
| H4 | C8 | C7 | H12 | 2.3° | 0.3° |
| H7 | C | N | H9 | 59.1° | 63.9° |
| H7 | C | N | H10 | 179.1° | 60.0° |
| H8 | C | N | H9 | 59.1° | 176.0° |
| H8 | C | N | H10 | 60.9° | 60.1° |
