FTS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C1 | sing | 1.51Å | 1.53Å | |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | N1 | sing | 1.47Å | 1.46Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| N1 | C2 | sing | 1.47Å | 1.47Å | |
| N1 | HN1 | sing | 1.01Å | 1.00Å | |
| C2 | C10 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | F4 | sing | 1.40Å | 1.34Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C3 | C9 | sing | 1.51Å | 1.53Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C9 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | S1 | sing | 1.76Å | 1.76Å | |
| S1 | O1 | doub | 1.42Å | 1.44Å | |
| S1 | O2 | doub | 1.42Å | 1.44Å | |
| S1 | N2 | sing | 1.66Å | 1.61Å | |
| N2 | C11 | sing | 1.47Å | 1.47Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.50Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | F1 | sing | 1.40Å | 1.34Å | |
| C13 | F2 | sing | 1.40Å | 1.34Å | |
| C13 | F3 | sing | 1.40Å | 1.34Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C6 | 120.7° | 120.4° |
| C8 | C7 | H7 | 119.6° | 119.8° |
| C7 | C8 | C1 | 120.0° | 118.4° |
| C7 | C8 | C9 | 119.5° | 119.7° |
| C6 | C7 | H7 | 119.7° | 119.8° |
| C7 | C6 | C5 | 119.9° | 119.8° |
| C7 | C6 | S1 | 119.2° | 120.1° |
| C1 | C8 | C9 | 120.4° | 121.8° |
| C8 | C1 | N1 | 110.8° | 110.5° |
| C8 | C1 | H11 | 109.2° | 109.3° |
| C8 | C1 | H12 | 109.2° | 109.3° |
| C8 | C9 | C3 | 120.9° | 121.7° |
| C8 | C9 | C4 | 119.4° | 119.8° |
| N1 | C1 | H11 | 109.1° | 109.3° |
| N1 | C1 | H12 | 109.1° | 109.3° |
| C1 | N1 | C2 | 110.9° | 110.3° |
| C1 | N1 | HN1 | 109.1° | 111.0° |
| H11 | C1 | H12 | 109.5° | 109.1° |
| C2 | N1 | HN1 | 109.1° | 111.0° |
| N1 | C2 | C10 | 111.0° | 109.7° |
| N1 | C2 | C3 | 105.3° | 108.5° |
| N1 | C2 | H2 | 109.7° | 109.7° |
| C10 | C2 | C3 | 112.9° | 109.6° |
| C10 | C2 | H2 | 108.9° | 109.6° |
| C2 | C10 | F4 | 110.5° | 109.5° |
| C2 | C10 | H101 | 109.2° | 109.5° |
| C2 | C10 | H102 | 109.2° | 109.5° |
| C3 | C2 | H2 | 109.0° | 109.7° |
| C2 | C3 | C9 | 110.0° | 110.0° |
| C2 | C3 | H31 | 109.3° | 109.4° |
| C2 | C3 | H32 | 109.3° | 109.4° |
| F4 | C10 | H101 | 109.2° | 109.4° |
| F4 | C10 | H102 | 109.2° | 109.5° |
| H101 | C10 | H102 | 109.4° | 109.5° |
| C9 | C3 | H31 | 109.3° | 109.4° |
| C9 | C3 | H32 | 109.3° | 109.4° |
| C3 | C9 | C4 | 119.7° | 118.5° |
| H31 | C3 | H32 | 109.5° | 109.3° |
| C9 | C4 | C5 | 121.3° | 120.4° |
| C9 | C4 | H4 | 119.3° | 119.8° |
| C5 | C4 | H4 | 119.4° | 119.8° |
| C4 | C5 | C6 | 119.1° | 119.8° |
| C4 | C5 | H5 | 120.5° | 120.1° |
| C6 | C5 | H5 | 120.4° | 120.0° |
| C5 | C6 | S1 | 120.9° | 120.1° |
| C6 | S1 | O1 | 105.9° | 106.4° |
| C6 | S1 | O2 | 106.9° | 106.4° |
| C6 | S1 | N2 | 111.5° | 107.2° |
| O1 | S1 | O2 | 118.1° | 123.2° |
| O1 | S1 | N2 | 106.5° | 106.5° |
| O2 | S1 | N2 | 108.0° | 106.4° |
| S1 | N2 | C11 | 118.3° | 120.0° |
| S1 | N2 | HN2 | 107.2° | 120.0° |
| C11 | N2 | HN2 | 107.2° | 120.0° |
| N2 | C11 | C12 | 115.4° | 109.5° |
| N2 | C11 | H111 | 108.0° | 109.4° |
| N2 | C11 | H112 | 108.0° | 109.5° |
| C12 | C11 | H111 | 108.0° | 109.4° |
| C12 | C11 | H112 | 108.0° | 109.5° |
| C11 | C12 | C13 | 118.9° | 109.5° |
| C11 | C12 | H121 | 107.1° | 109.4° |
| C11 | C12 | H122 | 107.1° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| C13 | C12 | H121 | 107.1° | 109.5° |
| C13 | C12 | H122 | 107.0° | 109.5° |
| C12 | C13 | F1 | 115.1° | 109.5° |
| C12 | C13 | F2 | 113.4° | 109.5° |
| C12 | C13 | F3 | 115.0° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| F1 | C13 | F2 | 102.6° | 109.5° |
| F1 | C13 | F3 | 105.8° | 109.5° |
| F2 | C13 | F3 | 103.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | H7 | 180.0° | 179.7° |
| C7 | C8 | C1 | C9 | 178.0° | 179.9° |
| C7 | C8 | C1 | N1 | 167.0° | 162.6° |
| C7 | C8 | C1 | H11 | 72.8° | 77.0° |
| C7 | C8 | C1 | H12 | 46.9° | 42.4° |
| C7 | C8 | C9 | C3 | 178.6° | 179.7° |
| C7 | C8 | C9 | C4 | 0.1° | 0.2° |
| C8 | C7 | C6 | C5 | 0.2° | 0.1° |
| C8 | C7 | C6 | S1 | 179.8° | 179.9° |
| C6 | C7 | C8 | C1 | 178.1° | 179.8° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C7 | C6 | C5 | C4 | 0.2° | 0.1° |
| C7 | C6 | C5 | S1 | 180.0° | 180.0° |
| C7 | C6 | C5 | H5 | 179.8° | 179.9° |
| C7 | C6 | S1 | O1 | 68.1° | 156.5° |
| C7 | C6 | S1 | O2 | 58.6° | 23.6° |
| C7 | C6 | S1 | N2 | 176.5° | 89.9° |
| H7 | C7 | C8 | C1 | 1.9° | 0.5° |
| H7 | C7 | C8 | C9 | 179.9° | 179.6° |
| H7 | C7 | C6 | C5 | 179.8° | 179.8° |
| H7 | C7 | C6 | S1 | 0.2° | 0.2° |
| C8 | C1 | N1 | H11 | 120.2° | 120.3° |
| C8 | C1 | N1 | H12 | 120.2° | 120.3° |
| C8 | C1 | H11 | H12 | 119.4° | 119.5° |
| C8 | C1 | N1 | C2 | 52.7° | 52.6° |
| C8 | C1 | N1 | HN1 | 173.0° | 176.0° |
| C1 | C8 | C9 | C3 | 0.5° | 0.4° |
| C1 | C8 | C9 | C4 | 178.1° | 179.7° |
| C9 | C8 | C1 | N1 | 14.9° | 17.5° |
| C9 | C8 | C1 | H11 | 105.2° | 102.8° |
| C9 | C8 | C1 | H12 | 135.1° | 137.8° |
| C8 | C9 | C3 | C2 | 21.4° | 16.8° |
| C8 | C9 | C3 | C4 | 178.6° | 179.9° |
| C8 | C9 | C3 | H31 | 141.5° | 137.0° |
| C8 | C9 | C3 | H32 | 98.6° | 103.3° |
| C8 | C9 | C4 | C5 | 0.1° | 0.2° |
| C8 | C9 | C4 | H4 | 179.9° | 179.8° |
| N1 | C1 | H11 | H12 | 119.4° | 119.4° |
| C1 | N1 | C2 | HN1 | 120.2° | 123.4° |
| C1 | N1 | C2 | C10 | 162.9° | 169.0° |
| C1 | N1 | C2 | C3 | 74.7° | 71.3° |
| C1 | N1 | C2 | H2 | 42.5° | 48.6° |
| H11 | C1 | N1 | C2 | 67.5° | 67.8° |
| H11 | C1 | N1 | HN1 | 52.8° | 55.6° |
| H12 | C1 | N1 | C2 | 173.0° | 172.8° |
| H12 | C1 | N1 | HN1 | 66.8° | 63.7° |
| N1 | C2 | C10 | C3 | 118.0° | 119.0° |
| N1 | C2 | C10 | H2 | 120.9° | 120.4° |
| N1 | C2 | C3 | H2 | 117.7° | 119.8° |
| N1 | C2 | C10 | F4 | 174.6° | 60.0° |
| N1 | C2 | C10 | H101 | 54.5° | 60.0° |
| N1 | C2 | C10 | H102 | 65.2° | 180.0° |
| N1 | C2 | C3 | C9 | 55.5° | 50.4° |
| N1 | C2 | C3 | H31 | 175.6° | 170.5° |
| N1 | C2 | C3 | H32 | 64.6° | 69.8° |
| HN1 | N1 | C2 | C10 | 42.7° | 45.6° |
| HN1 | N1 | C2 | C3 | 165.1° | 165.3° |
| HN1 | N1 | C2 | H2 | 77.8° | 74.8° |
| C10 | C2 | C3 | H2 | 121.1° | 120.5° |
| C2 | C10 | F4 | H101 | 120.2° | 120.0° |
| C2 | C10 | F4 | H102 | 120.2° | 120.0° |
| C2 | C10 | H101 | H102 | 119.5° | 120.0° |
| C10 | C2 | C3 | C9 | 176.7° | 170.1° |
| C10 | C2 | C3 | H31 | 63.2° | 69.7° |
| C10 | C2 | C3 | H32 | 56.6° | 50.0° |
| C3 | C2 | C10 | F4 | 67.4° | 179.1° |
| C3 | C2 | C10 | H101 | 172.4° | 59.1° |
| C3 | C2 | C10 | H102 | 52.7° | 60.9° |
| C2 | C3 | C9 | H31 | 120.1° | 120.2° |
| C2 | C3 | C9 | H32 | 120.1° | 120.1° |
| C2 | C3 | H31 | H32 | 119.8° | 119.8° |
| C2 | C3 | C9 | C4 | 157.2° | 163.2° |
| H2 | C2 | C10 | F4 | 53.7° | 60.4° |
| H2 | C2 | C10 | H101 | 66.4° | 179.6° |
| H2 | C2 | C10 | H102 | 173.9° | 59.6° |
| H2 | C2 | C3 | C9 | 62.2° | 69.4° |
| H2 | C2 | C3 | H31 | 57.9° | 50.7° |
| H2 | C2 | C3 | H32 | 177.8° | 170.5° |
| F4 | C10 | H101 | H102 | 119.5° | 120.0° |
| C9 | C3 | H31 | H32 | 119.8° | 119.7° |
| C3 | C9 | C4 | C5 | 178.5° | 179.8° |
| C3 | C9 | C4 | H4 | 1.4° | 0.3° |
| H31 | C3 | C9 | C4 | 37.1° | 43.0° |
| H32 | C3 | C9 | C4 | 82.7° | 76.7° |
| C9 | C4 | C5 | H4 | 180.0° | 180.0° |
| C9 | C4 | C5 | C6 | 0.1° | 0.0° |
| C9 | C4 | C5 | H5 | 179.8° | 179.9° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | S1 | 179.8° | 179.9° |
| H4 | C4 | C5 | C6 | 179.9° | 179.9° |
| H4 | C4 | C5 | H5 | 0.1° | 0.1° |
| C5 | C6 | S1 | O1 | 112.0° | 23.6° |
| C5 | C6 | S1 | O2 | 121.3° | 156.5° |
| C5 | C6 | S1 | N2 | 3.5° | 90.0° |
| H5 | C5 | C6 | S1 | 0.2° | 0.1° |
| C6 | S1 | O1 | O2 | 119.6° | 122.9° |
| C6 | S1 | O1 | N2 | 118.8° | 114.1° |
| C6 | S1 | O2 | N2 | 120.1° | 114.1° |
| C6 | S1 | N2 | C11 | 86.1° | 65.1° |
| C6 | S1 | N2 | HN2 | 152.7° | 115.0° |
| O1 | S1 | O2 | N2 | 120.8° | 123.0° |
| O1 | S1 | N2 | C11 | 158.9° | 48.5° |
| O1 | S1 | N2 | HN2 | 37.6° | 131.5° |
| O2 | S1 | N2 | C11 | 31.1° | 178.5° |
| O2 | S1 | N2 | HN2 | 90.2° | 1.5° |
| S1 | N2 | C11 | HN2 | 121.3° | 180.0° |
| S1 | N2 | C11 | C12 | 117.8° | 165.0° |
| S1 | N2 | C11 | H111 | 121.4° | 75.1° |
| S1 | N2 | C11 | H112 | 3.1° | 45.0° |
| N2 | C11 | C12 | H111 | 120.9° | 119.9° |
| N2 | C11 | C12 | H112 | 120.9° | 120.0° |
| N2 | C11 | H111 | H112 | 117.3° | 120.0° |
| N2 | C11 | C12 | C13 | 82.6° | 180.0° |
| N2 | C11 | C12 | H121 | 156.0° | 60.0° |
| N2 | C11 | C12 | H122 | 38.7° | 60.0° |
| HN2 | N2 | C11 | C12 | 3.5° | 15.0° |
| HN2 | N2 | C11 | H111 | 117.4° | 104.9° |
| HN2 | N2 | C11 | H112 | 124.4° | 135.0° |
| C12 | C11 | H111 | H112 | 117.3° | 120.0° |
| C11 | C12 | C13 | H121 | 121.3° | 120.0° |
| C11 | C12 | C13 | H122 | 121.3° | 120.0° |
| C11 | C12 | H121 | H122 | 115.7° | 120.0° |
| C11 | C12 | C13 | F1 | 170.9° | 60.0° |
| C11 | C12 | C13 | F2 | 53.2° | 180.0° |
| C11 | C12 | C13 | F3 | 65.7° | 60.1° |
| H111 | C11 | C12 | C13 | 38.3° | 60.1° |
| H111 | C11 | C12 | H121 | 83.1° | 180.0° |
| H111 | C11 | C12 | H122 | 159.6° | 60.0° |
| H112 | C11 | C12 | C13 | 156.5° | 60.0° |
| H112 | C11 | C12 | H121 | 35.2° | 60.0° |
| H112 | C11 | C12 | H122 | 82.2° | NaN° |
| C13 | C12 | H121 | H122 | 115.7° | 120.0° |
| C12 | C13 | F1 | F2 | 123.6° | 120.0° |
| C12 | C13 | F1 | F3 | 128.1° | 120.0° |
| C12 | C13 | F2 | F3 | 125.4° | 120.0° |
| H121 | C12 | C13 | F1 | 49.6° | 60.0° |
| H121 | C12 | C13 | F2 | 68.1° | 60.0° |
| H121 | C12 | C13 | F3 | 172.9° | 180.0° |
| H122 | C12 | C13 | F1 | 67.7° | 180.0° |
| H122 | C12 | C13 | F2 | 174.6° | 60.0° |
| H122 | C12 | C13 | F3 | 55.6° | 60.0° |
| F1 | C13 | F2 | F3 | 109.9° | 120.0° |
