417
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.08Å | |
| C2 | F37 | sing | 1.34Å | 1.34Å | |
| C2 | C3 | doub | 1.39Å | 1.43Å | Aromatic |
| C3 | C9 | sing | 1.52Å | 1.53Å | |
| C3 | C4 | sing | 1.39Å | 1.44Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.08Å | |
| C5 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | F36 | sing | 1.34Å | 1.34Å | |
| C6 | F43 | sing | 1.34Å | 1.34Å | |
| C9 | C14 | sing | 1.55Å | 1.55Å | |
| C9 | C10 | sing | 1.54Å | 1.56Å | |
| C9 | H9 | sing | 1.10Å | 1.10Å | |
| C10 | C11 | sing | 1.53Å | 1.55Å | |
| C10 | H101 | sing | 1.10Å | 1.10Å | |
| C10 | H102 | sing | 1.10Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.56Å | |
| C11 | H111 | sing | 1.10Å | 1.10Å | |
| C11 | H112 | sing | 1.10Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.57Å | |
| C12 | N21 | sing | 1.46Å | 1.51Å | |
| C12 | H12 | sing | 1.10Å | 1.10Å | |
| C13 | C14 | sing | 1.54Å | 1.56Å | |
| C13 | H131 | sing | 1.10Å | 1.10Å | |
| C13 | H132 | sing | 1.10Å | 1.10Å | |
| C14 | N38 | sing | 1.47Å | 1.46Å | |
| C14 | H14 | sing | 1.10Å | 1.10Å | |
| N21 | C22 | sing | 1.48Å | 1.48Å | |
| N21 | C26 | sing | 1.48Å | 1.52Å | |
| C22 | C23 | sing | 1.54Å | 1.55Å | |
| C22 | H221 | sing | 1.10Å | 1.10Å | |
| C22 | H222 | sing | 1.10Å | 1.10Å | |
| C23 | N24 | sing | 1.44Å | 1.48Å | |
| C23 | H231 | sing | 1.10Å | 1.10Å | |
| C23 | H232 | sing | 1.10Å | 1.10Å | |
| N24 | C33 | sing | 1.35Å | 1.35Å | |
| N24 | C25 | sing | 1.37Å | 1.34Å | |
| C25 | N35 | doub | 1.32Å | 1.35Å | |
| C25 | C26 | sing | 1.49Å | 1.55Å | |
| C26 | H261 | sing | 1.10Å | 1.10Å | |
| C26 | H262 | sing | 1.10Å | 1.10Å | |
| C33 | C39 | sing | 1.47Å | 1.54Å | |
| C33 | N34 | doub | 1.32Å | 1.37Å | |
| N34 | N35 | sing | 1.39Å | 1.26Å | |
| N38 | H381 | sing | 0.99Å | 1.00Å | |
| N38 | H382 | sing | 0.99Å | 1.00Å | |
| C39 | F41 | sing | 1.37Å | 1.32Å | |
| C39 | F40 | sing | 1.37Å | 1.32Å | |
| C39 | F42 | sing | 1.37Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.0° | 120.0° |
| C2 | C1 | H1 | 121.0° | 120.0° |
| C1 | C2 | F37 | 117.4° | 119.6° |
| C1 | C2 | C3 | 122.5° | 119.8° |
| C6 | C1 | H1 | 121.0° | 120.0° |
| C1 | C6 | C5 | 121.1° | 120.0° |
| C1 | C6 | F43 | 119.0° | 120.0° |
| F37 | C2 | C3 | 120.0° | 120.7° |
| C2 | C3 | C9 | 121.5° | 119.9° |
| C2 | C3 | C4 | 117.5° | 120.5° |
| C9 | C3 | C4 | 121.0° | 119.6° |
| C3 | C9 | C14 | 110.9° | 113.2° |
| C3 | C9 | C10 | 111.5° | 110.2° |
| C3 | C9 | H9 | 107.3° | 105.7° |
| C3 | C4 | C5 | 120.1° | 119.7° |
| C3 | C4 | H4 | 119.9° | 120.8° |
| C5 | C4 | H4 | 119.9° | 119.5° |
| C4 | C5 | C6 | 120.8° | 120.1° |
| C4 | C5 | F36 | 119.0° | 120.0° |
| C6 | C5 | F36 | 120.2° | 120.0° |
| C5 | C6 | F43 | 119.9° | 120.0° |
| C14 | C9 | C10 | 110.0° | 110.8° |
| C14 | C9 | H9 | 108.8° | 108.7° |
| C9 | C14 | C13 | 111.7° | 111.0° |
| C9 | C14 | N38 | 110.0° | 110.8° |
| C9 | C14 | H14 | 108.1° | 109.2° |
| C10 | C9 | H9 | 108.2° | 107.9° |
| C9 | C10 | C11 | 111.2° | 111.8° |
| C9 | C10 | H101 | 108.9° | 109.9° |
| C9 | C10 | H102 | 108.5° | 110.0° |
| C11 | C10 | H101 | 108.9° | 109.4° |
| C11 | C10 | H102 | 108.5° | 109.1° |
| C10 | C11 | C12 | 111.4° | 111.2° |
| C10 | C11 | H111 | 108.8° | 109.2° |
| C10 | C11 | H112 | 108.4° | 109.1° |
| H101 | C10 | H102 | 110.8° | 106.4° |
| C12 | C11 | H111 | 108.8° | 110.3° |
| C12 | C11 | H112 | 108.4° | 110.1° |
| C11 | C12 | C13 | 108.8° | 111.0° |
| C11 | C12 | N21 | 114.1° | 109.7° |
| C11 | C12 | H12 | 106.9° | 109.2° |
| H111 | C11 | H112 | 111.0° | 106.8° |
| C13 | C12 | N21 | 109.8° | 109.8° |
| C13 | C12 | H12 | 111.5° | 109.1° |
| C12 | C13 | C14 | 111.4° | 111.5° |
| C12 | C13 | H131 | 108.8° | 109.8° |
| C12 | C13 | H132 | 108.4° | 109.7° |
| N21 | C12 | H12 | 105.8° | 108.0° |
| C12 | N21 | C22 | 113.5° | 110.8° |
| C12 | N21 | C26 | 114.0° | 110.4° |
| C14 | C13 | H131 | 108.8° | 109.6° |
| C14 | C13 | H132 | 108.4° | 109.6° |
| C13 | C14 | N38 | 110.9° | 109.4° |
| C13 | C14 | H14 | 107.1° | 108.9° |
| H131 | C13 | H132 | 111.0° | 106.7° |
| N38 | C14 | H14 | 108.9° | 107.4° |
| C14 | N38 | H381 | 109.5° | 117.7° |
| C14 | N38 | H382 | 109.5° | 117.7° |
| C22 | N21 | C26 | 108.7° | 110.9° |
| N21 | C22 | C23 | 112.5° | 110.5° |
| N21 | C22 | H221 | 108.5° | 110.3° |
| N21 | C22 | H222 | 107.8° | 110.3° |
| N21 | C26 | C25 | 113.0° | 111.6° |
| N21 | C26 | H261 | 108.3° | 110.7° |
| N21 | C26 | H262 | 107.5° | 109.1° |
| C23 | C22 | H221 | 108.5° | 108.4° |
| C23 | C22 | H222 | 107.8° | 110.0° |
| C22 | C23 | N24 | 111.9° | 111.6° |
| C22 | C23 | H231 | 108.6° | 110.7° |
| C22 | C23 | H232 | 108.1° | 110.7° |
| H221 | C22 | H222 | 111.9° | 107.3° |
| N24 | C23 | H231 | 108.7° | 108.1° |
| N24 | C23 | H232 | 108.1° | 106.6° |
| C23 | N24 | C33 | 131.2° | 129.4° |
| C23 | N24 | C25 | 124.6° | 123.8° |
| H231 | C23 | H232 | 111.4° | 109.0° |
| C33 | N24 | C25 | 104.2° | 106.8° |
| N24 | C33 | C39 | 125.5° | 123.7° |
| N24 | C33 | N34 | 108.1° | 109.1° |
| N24 | C25 | N35 | 110.4° | 108.9° |
| N24 | C25 | C26 | 120.2° | 121.3° |
| N35 | C25 | C26 | 129.4° | 129.8° |
| C25 | N35 | N34 | 107.9° | 107.5° |
| C25 | C26 | H261 | 108.3° | 108.6° |
| C25 | C26 | H262 | 107.5° | 108.9° |
| H261 | C26 | H262 | 112.3° | 107.7° |
| C39 | C33 | N34 | 126.5° | 127.2° |
| C33 | C39 | F41 | 107.6° | 114.3° |
| C33 | C39 | F40 | 110.4° | 114.4° |
| C33 | C39 | F42 | 107.7° | 113.3° |
| C33 | N34 | N35 | 109.5° | 107.8° |
| H381 | N38 | H382 | 109.4° | 123.1° |
| F41 | C39 | F40 | 110.9° | 104.3° |
| F41 | C39 | F42 | 110.0° | 104.8° |
| F40 | C39 | F42 | 110.1° | 104.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C1 | C2 | F37 | C3 | 179.9° | 180.0° |
| C1 | C2 | C3 | C9 | 179.8° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.1° |
| C2 | C1 | C6 | C5 | 0.4° | 0.0° |
| C2 | C1 | C6 | F43 | 179.7° | 180.0° |
| C6 | C1 | C2 | F37 | 179.8° | 180.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.1° |
| C1 | C6 | C5 | C4 | 0.4° | 0.0° |
| C1 | C6 | C5 | F43 | 179.9° | 180.0° |
| C1 | C6 | C5 | F36 | 180.0° | 180.0° |
| H1 | C1 | C2 | F37 | 0.1° | 0.0° |
| H1 | C1 | C2 | C3 | 179.8° | 180.0° |
| H1 | C1 | C6 | C5 | 179.6° | 180.0° |
| H1 | C1 | C6 | F43 | 0.3° | 0.0° |
| F37 | C2 | C3 | C9 | 0.2° | 0.0° |
| F37 | C2 | C3 | C4 | 180.0° | 180.0° |
| C2 | C3 | C9 | C4 | 179.8° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C2 | C3 | C9 | C14 | 116.5° | 118.8° |
| C2 | C3 | C9 | C10 | 120.5° | 116.3° |
| C2 | C3 | C9 | H9 | 2.2° | 0.0° |
| C9 | C3 | C4 | C5 | 179.8° | 180.0° |
| C9 | C3 | C4 | H4 | 0.2° | 0.0° |
| C3 | C9 | C14 | C10 | 123.8° | 124.5° |
| C3 | C9 | C14 | H9 | 117.8° | 117.1° |
| C3 | C9 | C10 | H9 | 117.7° | 114.9° |
| C3 | C9 | C10 | C11 | 179.6° | 179.1° |
| C3 | C9 | C10 | H101 | 60.4° | 59.1° |
| C3 | C9 | C10 | H102 | 60.3° | 57.7° |
| C3 | C9 | C14 | C13 | 179.2° | 178.7° |
| C3 | C9 | C14 | N38 | 57.2° | 59.6° |
| C3 | C9 | C14 | H14 | 61.6° | 58.6° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | F36 | 179.9° | 180.0° |
| C4 | C3 | C9 | C14 | 63.7° | 61.1° |
| C4 | C3 | C9 | C10 | 59.2° | 63.7° |
| C4 | C3 | C9 | H9 | 177.5° | 180.0° |
| C4 | C5 | C6 | F36 | 179.6° | 180.0° |
| C4 | C5 | C6 | F43 | 179.6° | 180.0° |
| H4 | C4 | C5 | C6 | 179.7° | 180.0° |
| H4 | C4 | C5 | F36 | 0.1° | 0.0° |
| F36 | C5 | C6 | F43 | 0.0° | 0.0° |
| C14 | C9 | C10 | H9 | 118.8° | 118.9° |
| C14 | C9 | C10 | C11 | 56.1° | 54.7° |
| C14 | C9 | C10 | H101 | 176.2° | 67.1° |
| C14 | C9 | C10 | H102 | 63.1° | 176.1° |
| C9 | C14 | C13 | C12 | 56.7° | 55.4° |
| C9 | C14 | C13 | N38 | 123.1° | 122.6° |
| C9 | C14 | C13 | H14 | 118.2° | 120.3° |
| C9 | C14 | C13 | H131 | 63.4° | 66.3° |
| C9 | C14 | C13 | H132 | 175.9° | 176.9° |
| C9 | C14 | N38 | H14 | 118.3° | 119.2° |
| C9 | C14 | N38 | H381 | 123.9° | 19.5° |
| C9 | C14 | N38 | H382 | 116.2° | 147.1° |
| C9 | C10 | C11 | H101 | 120.0° | 122.0° |
| C9 | C10 | C11 | H102 | 119.2° | 121.9° |
| C9 | C10 | H101 | H102 | 119.3° | 119.1° |
| C9 | C10 | C11 | C12 | 58.4° | 55.8° |
| C9 | C10 | C11 | H111 | 61.6° | 66.1° |
| C9 | C10 | C11 | H112 | 177.6° | 177.5° |
| C10 | C9 | C14 | C13 | 55.4° | 54.2° |
| C10 | C9 | C14 | N38 | 179.0° | 176.0° |
| C10 | C9 | C14 | H14 | 62.2° | 65.9° |
| H9 | C9 | C10 | C11 | 62.7° | 64.2° |
| H9 | C9 | C10 | H101 | 57.4° | 174.0° |
| H9 | C9 | C10 | H102 | 178.1° | 57.2° |
| H9 | C9 | C14 | C13 | 63.0° | 64.2° |
| H9 | C9 | C14 | N38 | 60.6° | 57.5° |
| H9 | C9 | C14 | H14 | 179.4° | 175.7° |
| C11 | C10 | H101 | H102 | 119.3° | 117.8° |
| C10 | C11 | C12 | H111 | 120.0° | 121.3° |
| C10 | C11 | C12 | H112 | 119.2° | 121.1° |
| C10 | C11 | H111 | H112 | 119.2° | 117.9° |
| C10 | C11 | C12 | C13 | 57.5° | 56.3° |
| C10 | C11 | C12 | N21 | 179.6° | 177.8° |
| C10 | C11 | C12 | H12 | 63.0° | 64.0° |
| H101 | C10 | C11 | C12 | 178.4° | 66.2° |
| H101 | C10 | C11 | H111 | 58.4° | 171.8° |
| H101 | C10 | C11 | H112 | 62.4° | 55.5° |
| H102 | C10 | C11 | C12 | 60.8° | 177.7° |
| H102 | C10 | C11 | H111 | 179.2° | 55.7° |
| H102 | C10 | C11 | H112 | 58.4° | 60.6° |
| C12 | C11 | H111 | H112 | 119.2° | 119.6° |
| C11 | C12 | C13 | N21 | 125.5° | 121.5° |
| C11 | C12 | C13 | H12 | 117.6° | 120.3° |
| C11 | C12 | N21 | H12 | 117.2° | 118.9° |
| C11 | C12 | C13 | C14 | 56.5° | 56.3° |
| C11 | C12 | C13 | H131 | 63.5° | 65.3° |
| C11 | C12 | C13 | H132 | 175.7° | 177.8° |
| C11 | C12 | N21 | C22 | 179.0° | 177.8° |
| C11 | C12 | N21 | C26 | 55.8° | 58.9° |
| H111 | C11 | C12 | C13 | 62.5° | 65.0° |
| H111 | C11 | C12 | N21 | 60.4° | 56.5° |
| H111 | C11 | C12 | H12 | 177.1° | 174.7° |
| H112 | C11 | C12 | C13 | 176.7° | 177.4° |
| H112 | C11 | C12 | N21 | 60.4° | 61.1° |
| H112 | C11 | C12 | H12 | 56.2° | 57.1° |
| C13 | C12 | N21 | H12 | 120.4° | 118.9° |
| C12 | C13 | C14 | H131 | 120.0° | 121.8° |
| C12 | C13 | C14 | H132 | 119.2° | 121.5° |
| C12 | C13 | H131 | H132 | 119.2° | 118.7° |
| C12 | C13 | C14 | N38 | 179.8° | 178.0° |
| C12 | C13 | C14 | H14 | 61.5° | 64.9° |
| C13 | C12 | N21 | C22 | 56.7° | 55.6° |
| C13 | C12 | N21 | C26 | 178.1° | 178.8° |
| N21 | C12 | C13 | C14 | 178.0° | 177.8° |
| N21 | C12 | C13 | H131 | 62.0° | 56.2° |
| N21 | C12 | C13 | H132 | 58.8° | 60.7° |
| C12 | N21 | C22 | C26 | 128.0° | 123.0° |
| C12 | N21 | C22 | C23 | 169.8° | 173.5° |
| C12 | N21 | C22 | H221 | 70.2° | 53.6° |
| C12 | N21 | C22 | H222 | 51.1° | 64.8° |
| C12 | N21 | C26 | C25 | 176.4° | 173.2° |
| C12 | N21 | C26 | H261 | 63.6° | 52.1° |
| C12 | N21 | C26 | H262 | 57.9° | 66.4° |
| H12 | C12 | C13 | C14 | 61.1° | 64.0° |
| H12 | C12 | C13 | H131 | 178.9° | 174.4° |
| H12 | C12 | C13 | H132 | 58.1° | 57.5° |
| H12 | C12 | N21 | C22 | 63.7° | 63.3° |
| H12 | C12 | N21 | C26 | 61.4° | 60.0° |
| C14 | C13 | H131 | H132 | 119.2° | 118.5° |
| C13 | C14 | N38 | H14 | 117.6° | 118.0° |
| C13 | C14 | N38 | H381 | 0.2° | 103.2° |
| C13 | C14 | N38 | H382 | 119.7° | 90.1° |
| H131 | C13 | C14 | N38 | 59.8° | 56.2° |
| H131 | C13 | C14 | H14 | 178.5° | 173.4° |
| H132 | C13 | C14 | N38 | 61.0° | 60.5° |
| H132 | C13 | C14 | H14 | 57.7° | 56.6° |
| C14 | N38 | H381 | H382 | 120.0° | 165.9° |
| H14 | C14 | N38 | H381 | 117.9° | 138.8° |
| H14 | C14 | N38 | H382 | 2.1° | 27.9° |
| N21 | C22 | C23 | H221 | 120.0° | 121.0° |
| N21 | C22 | C23 | H222 | 118.7° | 122.0° |
| N21 | C22 | H221 | H222 | 118.8° | 120.2° |
| N21 | C22 | C23 | N24 | 43.8° | 44.9° |
| N21 | C22 | C23 | H231 | 163.7° | 165.3° |
| N21 | C22 | C23 | H232 | 75.2° | 73.7° |
| C22 | N21 | C26 | C25 | 48.6° | 50.0° |
| C22 | N21 | C26 | H261 | 168.6° | 71.1° |
| C22 | N21 | C26 | H262 | 69.8° | 170.5° |
| C26 | N21 | C22 | C23 | 62.2° | 63.6° |
| C26 | N21 | C22 | H221 | 57.8° | 176.6° |
| C26 | N21 | C22 | H222 | 179.1° | 58.2° |
| N21 | C26 | C25 | N24 | 18.8° | 20.5° |
| N21 | C26 | C25 | N35 | 161.7° | 161.8° |
| N21 | C26 | C25 | H261 | 120.0° | 122.3° |
| N21 | C26 | C25 | H262 | 118.4° | 120.6° |
| N21 | C26 | H261 | H262 | 118.5° | 119.3° |
| C23 | C22 | H221 | H222 | 118.7° | 118.7° |
| C22 | C23 | N24 | H231 | 120.0° | 121.9° |
| C22 | C23 | N24 | H232 | 118.9° | 121.0° |
| C22 | C23 | H231 | H232 | 119.0° | 122.0° |
| C22 | C23 | N24 | C33 | 166.8° | 167.2° |
| C22 | C23 | N24 | C25 | 12.0° | 16.0° |
| H221 | C22 | C23 | N24 | 76.3° | 165.9° |
| H221 | C22 | C23 | H231 | 43.7° | 73.7° |
| H221 | C22 | C23 | H232 | 164.8° | 47.3° |
| H222 | C22 | C23 | N24 | 162.5° | 77.1° |
| H222 | C22 | C23 | H231 | 77.6° | 43.3° |
| H222 | C22 | C23 | H232 | 43.5° | 164.4° |
| N24 | C23 | H231 | H232 | 119.0° | 115.5° |
| C23 | N24 | C33 | C25 | 178.9° | 177.2° |
| C23 | N24 | C25 | N35 | 179.7° | 177.8° |
| C23 | N24 | C25 | C26 | 0.2° | 4.0° |
| C23 | N24 | C33 | C39 | 0.9° | 2.0° |
| C23 | N24 | C33 | N34 | 179.8° | 177.6° |
| H231 | C23 | N24 | C33 | 46.8° | 45.3° |
| H231 | C23 | N24 | C25 | 132.0° | 138.0° |
| H232 | C23 | N24 | C33 | 74.3° | 71.8° |
| H232 | C23 | N24 | C25 | 107.0° | 104.9° |
| C33 | N24 | C25 | N35 | 0.7° | 0.4° |
| C33 | N24 | C25 | C26 | 178.9° | 178.6° |
| N24 | C33 | C39 | N34 | 179.2° | 179.5° |
| N24 | C33 | N34 | N35 | 0.7° | 0.2° |
| N24 | C33 | C39 | F41 | 58.6° | 60.4° |
| N24 | C33 | C39 | F40 | 179.7° | 179.5° |
| N24 | C33 | C39 | F42 | 60.0° | 59.5° |
| N24 | C25 | N35 | C26 | 179.5° | 178.0° |
| N24 | C25 | C26 | H261 | 138.8° | 101.8° |
| N24 | C25 | C26 | H262 | 99.7° | 141.1° |
| C25 | N24 | C33 | C39 | 179.8° | 179.2° |
| C25 | N24 | C33 | N34 | 0.9° | 0.4° |
| N24 | C25 | N35 | N34 | 0.3° | 0.3° |
| N35 | C25 | C26 | H261 | 41.7° | 75.9° |
| N35 | C25 | C26 | H262 | 79.8° | 41.2° |
| C25 | N35 | N34 | C33 | 0.3° | 0.1° |
| C25 | C26 | H261 | H262 | 118.5° | 117.9° |
| C26 | C25 | N35 | N34 | 179.2° | 178.3° |
| C39 | C33 | N34 | N35 | 180.0° | 179.4° |
| C33 | C39 | F41 | F40 | 120.8° | 125.6° |
| C33 | C39 | F41 | F42 | 117.1° | 124.6° |
| C33 | C39 | F40 | F42 | 118.8° | 124.6° |
| N34 | C33 | C39 | F41 | 120.6° | 120.1° |
| N34 | C33 | C39 | F40 | 0.5° | 0.1° |
| N34 | C33 | C39 | F42 | 120.8° | 120.0° |
| F41 | C39 | F40 | F42 | 122.0° | 109.8° |
