AWE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.47Å | 1.45Å | |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| CL | C5 | sing | 1.74Å | 1.73Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.49Å | |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | F | sing | 1.35Å | 1.36Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| N | H10 | sing | 1.01Å | 1.00Å | |
| N | H11 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | C1 | 116.0° | 109.5° |
| N | C | H8 | 107.8° | 109.5° |
| N | C | H9 | 107.8° | 109.5° |
| C | N | H10 | 109.5° | 111.0° |
| C | N | H11 | 109.5° | 111.0° |
| C | C1 | C6 | 118.6° | 119.9° |
| C | C1 | C2 | 123.0° | 119.9° |
| C1 | C | H8 | 107.8° | 109.5° |
| C1 | C | H9 | 107.8° | 109.5° |
| C1 | C6 | C5 | 120.5° | 120.1° |
| C6 | C1 | C2 | 118.4° | 120.3° |
| C1 | C6 | H3 | 119.8° | 119.9° |
| C6 | C5 | CL | 117.8° | 120.0° |
| C6 | C5 | C4 | 121.6° | 119.9° |
| C5 | C6 | H3 | 119.8° | 120.0° |
| C1 | C2 | C3 | 121.2° | 120.1° |
| C1 | C2 | H1 | 119.4° | 119.9° |
| CL | C5 | C4 | 120.5° | 120.1° |
| C5 | C4 | C3 | 117.5° | 119.8° |
| C5 | C4 | C7 | 124.3° | 120.1° |
| C2 | C3 | C4 | 120.9° | 119.9° |
| C3 | C2 | H1 | 119.4° | 120.0° |
| C2 | C3 | H2 | 119.6° | 120.1° |
| C9 | C8 | C7 | 120.9° | 119.9° |
| C8 | C9 | C10 | 120.5° | 120.1° |
| C8 | C9 | H5 | 119.7° | 119.9° |
| C9 | C8 | H6 | 119.6° | 120.1° |
| C8 | C7 | C4 | 120.8° | 120.1° |
| C8 | C7 | C12 | 118.4° | 119.8° |
| C7 | C8 | H6 | 119.6° | 120.0° |
| C3 | C4 | C7 | 118.2° | 120.1° |
| C4 | C3 | H2 | 119.6° | 120.0° |
| C4 | C7 | C12 | 120.8° | 120.1° |
| C9 | C10 | C11 | 117.8° | 120.2° |
| C9 | C10 | H4 | 121.1° | 119.9° |
| C10 | C9 | H5 | 119.7° | 120.0° |
| C7 | C12 | C11 | 119.0° | 119.9° |
| C7 | C12 | H7 | 120.5° | 120.1° |
| C10 | C11 | C12 | 123.4° | 120.1° |
| C10 | C11 | F | 118.5° | 119.9° |
| C11 | C10 | H4 | 121.1° | 119.9° |
| C12 | C11 | F | 118.1° | 120.0° |
| C11 | C12 | H7 | 120.5° | 120.1° |
| H8 | C | H9 | 109.5° | 109.4° |
| H10 | N | H11 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | C1 | H8 | 121.0° | 120.0° |
| N | C | C1 | H9 | 121.0° | 120.0° |
| N | C | C1 | C6 | 158.1° | 90.3° |
| N | C | C1 | C2 | 21.8° | 90.0° |
| N | C | H8 | H9 | 117.0° | 120.0° |
| C | N | H10 | H11 | 120.0° | 123.9° |
| C | C1 | C6 | C2 | 179.9° | 179.7° |
| C | C1 | C6 | C5 | 179.8° | 179.7° |
| C | C1 | C2 | C3 | 179.8° | 179.7° |
| C | C1 | C2 | H1 | 0.2° | 0.3° |
| C | C1 | C6 | H3 | 0.3° | 0.3° |
| C1 | C | H8 | H9 | 117.0° | 120.0° |
| C1 | C | N | H10 | 180.0° | 180.0° |
| C1 | C | N | H11 | 60.0° | 56.0° |
| C1 | C6 | C5 | H3 | 180.0° | 179.9° |
| C1 | C6 | C5 | CL | 177.6° | 180.0° |
| C1 | C6 | C5 | C4 | 0.6° | 0.1° |
| C6 | C1 | C2 | C3 | 0.3° | 0.1° |
| C6 | C1 | C2 | H1 | 179.7° | 180.0° |
| C6 | C1 | C | H8 | 37.2° | 29.7° |
| C6 | C1 | C | H9 | 80.9° | 149.7° |
| C5 | C6 | C1 | C2 | 0.2° | 0.1° |
| C6 | C5 | CL | C4 | 178.2° | 179.9° |
| C6 | C5 | C4 | C3 | 0.6° | 0.1° |
| C6 | C5 | C4 | C7 | 179.7° | 180.0° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.1° |
| C1 | C2 | C3 | H2 | 179.8° | 180.0° |
| C2 | C1 | C6 | H3 | 179.8° | 180.0° |
| C2 | C1 | C | H8 | 142.8° | 150.0° |
| C2 | C1 | C | H9 | 99.2° | 30.0° |
| CL | C5 | C4 | C3 | 177.5° | 180.0° |
| CL | C5 | C4 | C7 | 1.6° | 0.1° |
| CL | C5 | C6 | H3 | 2.5° | 0.1° |
| C5 | C4 | C3 | C2 | 0.2° | 0.1° |
| C5 | C4 | C7 | C8 | 103.7° | 50.1° |
| C5 | C4 | C3 | C7 | 179.2° | 179.9° |
| C5 | C4 | C7 | C12 | 76.8° | 130.2° |
| C5 | C4 | C3 | H2 | 179.8° | 180.0° |
| C4 | C5 | C6 | H3 | 179.3° | 180.0° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C7 | 179.3° | 180.0° |
| C9 | C8 | C7 | H6 | 180.0° | 179.9° |
| C9 | C8 | C7 | C4 | 179.4° | 179.9° |
| C8 | C9 | C10 | H5 | 180.0° | 180.0° |
| C9 | C8 | C7 | C12 | 0.1° | 0.3° |
| C8 | C9 | C10 | C11 | 0.2° | 0.0° |
| C8 | C9 | C10 | H4 | 179.8° | 180.0° |
| C8 | C7 | C4 | C3 | 75.4° | 130.0° |
| C8 | C7 | C4 | C12 | 179.5° | 179.8° |
| C7 | C8 | C9 | C10 | 0.1° | 0.0° |
| C8 | C7 | C12 | C11 | 0.2° | 0.5° |
| C7 | C8 | C9 | H5 | 179.9° | 180.0° |
| C8 | C7 | C12 | H7 | 179.9° | 179.7° |
| C3 | C4 | C7 | C12 | 104.1° | 49.8° |
| C4 | C3 | C2 | H1 | 179.7° | 180.0° |
| C4 | C7 | C12 | C11 | 179.3° | 179.7° |
| C7 | C4 | C3 | H2 | 0.6° | 0.0° |
| C4 | C7 | C8 | H6 | 0.6° | 0.0° |
| C4 | C7 | C12 | H7 | 0.6° | 0.0° |
| C9 | C10 | C11 | H4 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.2° |
| C9 | C10 | C11 | F | 179.6° | 180.0° |
| C10 | C9 | C8 | H6 | 179.9° | 180.0° |
| C7 | C12 | C11 | C10 | 0.0° | 0.5° |
| C7 | C12 | C11 | H7 | 180.0° | 179.8° |
| C7 | C12 | C11 | F | 179.8° | 179.8° |
| C12 | C7 | C8 | H6 | 179.9° | 179.8° |
| C10 | C11 | C12 | F | 179.7° | 179.7° |
| C11 | C10 | C9 | H5 | 179.8° | 180.0° |
| C10 | C11 | C12 | H7 | 180.0° | 179.8° |
| C12 | C11 | C10 | H4 | 179.9° | 179.8° |
| F | C11 | C10 | H4 | 0.4° | 0.0° |
| F | C11 | C12 | H7 | 0.2° | 0.0° |
| H1 | C2 | C3 | H2 | 0.3° | 0.0° |
| H4 | C10 | C9 | H5 | 0.2° | 0.0° |
| H5 | C9 | C8 | H6 | 0.1° | 0.1° |
| H8 | C | N | H10 | 59.0° | 60.0° |
| H8 | C | N | H11 | 60.9° | 176.1° |
| H9 | C | N | H10 | 59.1° | 59.9° |
| H9 | C | N | H11 | 179.0° | 64.0° |
