STF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | S12 | sing | 1.84Å | 1.85Å | |
| C8 | C9 | sing | 1.52Å | 1.52Å | |
| C8 | C7 | sing | 1.53Å | 1.49Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| S12 | C11 | sing | 1.79Å | 1.84Å | |
| C11 | N10 | doub | 1.33Å | 1.35Å | |
| C11 | S18 | sing | 1.76Å | 1.74Å | |
| N10 | C9 | sing | 1.31Å | 1.49Å | |
| C9 | O17 | doub | 1.22Å | 1.21Å | |
| S18 | H19 | sing | 1.41Å | 1.30Å | |
| C7 | C1 | sing | 1.51Å | 1.49Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.43Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | C13 | sing | 1.51Å | 1.53Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | F16 | sing | 1.40Å | 1.38Å | |
| C13 | F15 | sing | 1.40Å | 1.36Å | |
| C13 | F14 | sing | 1.40Å | 1.37Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S12 | C8 | C9 | 107.6° | 99.4° |
| S12 | C8 | C7 | 110.1° | 111.4° |
| S12 | C8 | H7 | 110.7° | 111.4° |
| C8 | S12 | C11 | 90.6° | 97.2° |
| C9 | C8 | C7 | 110.5° | 111.4° |
| C9 | C8 | H7 | 110.2° | 111.4° |
| C8 | C9 | N10 | 113.5° | 115.3° |
| C8 | C9 | O17 | 125.0° | 122.4° |
| C7 | C8 | H7 | 107.8° | 111.3° |
| C8 | C7 | C1 | 114.9° | 109.4° |
| C8 | C7 | H6 | 106.5° | 109.4° |
| C8 | C7 | H5 | 107.7° | 109.5° |
| S12 | C11 | N10 | 115.4° | 103.7° |
| S12 | C11 | S18 | 118.1° | 128.2° |
| N10 | C11 | S18 | 126.2° | 128.1° |
| C11 | N10 | C9 | 112.8° | 124.4° |
| C11 | S18 | H19 | 109.5° | 100.0° |
| N10 | C9 | O17 | 120.0° | 122.4° |
| C1 | C7 | H6 | 106.5° | 109.5° |
| C1 | C7 | H5 | 107.7° | 109.5° |
| C7 | C1 | C6 | 123.6° | 120.0° |
| C7 | C1 | C2 | 119.0° | 120.0° |
| H6 | C7 | H5 | 113.8° | 109.5° |
| C6 | C1 | C2 | 116.7° | 120.0° |
| C1 | C6 | C5 | 122.2° | 120.1° |
| C1 | C6 | H4 | 118.9° | 120.0° |
| C1 | C2 | C3 | 120.5° | 120.0° |
| C1 | C2 | H1 | 119.7° | 120.0° |
| C5 | C6 | H4 | 118.9° | 119.9° |
| C6 | C5 | C4 | 120.0° | 119.9° |
| C6 | C5 | H3 | 120.0° | 120.1° |
| C4 | C5 | H3 | 120.0° | 120.0° |
| C5 | C4 | C3 | 117.8° | 120.0° |
| C5 | C4 | C13 | 120.4° | 120.0° |
| C3 | C4 | C13 | 121.8° | 120.0° |
| C4 | C3 | C2 | 121.6° | 120.0° |
| C4 | C3 | H2 | 119.2° | 120.1° |
| C4 | C13 | F16 | 110.1° | 109.5° |
| C4 | C13 | F15 | 112.3° | 109.5° |
| C4 | C13 | F14 | 109.5° | 109.5° |
| C2 | C3 | H2 | 119.2° | 120.0° |
| C3 | C2 | H1 | 119.8° | 120.0° |
| F16 | C13 | F15 | 108.5° | 109.5° |
| F16 | C13 | F14 | 108.6° | 109.5° |
| F15 | C13 | F14 | 107.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S12 | C8 | C9 | C7 | 120.2° | 117.6° |
| S12 | C8 | C9 | H7 | 120.8° | 117.5° |
| S12 | C8 | C7 | H7 | 120.8° | 124.9° |
| C8 | S12 | C11 | N10 | 0.5° | 0.0° |
| C8 | S12 | C11 | S18 | 174.3° | 180.0° |
| S12 | C8 | C9 | N10 | 3.6° | 0.1° |
| S12 | C8 | C9 | O17 | 169.4° | 180.0° |
| S12 | C8 | C7 | C1 | 76.5° | 70.7° |
| S12 | C8 | C7 | H6 | 166.0° | 169.4° |
| S12 | C8 | C7 | H5 | 43.6° | 49.3° |
| C9 | C8 | C7 | H7 | 120.5° | 125.0° |
| C9 | C8 | S12 | C11 | 1.8° | 0.1° |
| C8 | C9 | N10 | C11 | 4.2° | 0.1° |
| C8 | C9 | N10 | O17 | 166.5° | 179.9° |
| C9 | C8 | C7 | C1 | 42.3° | 179.2° |
| C9 | C8 | C7 | H6 | 75.3° | 59.3° |
| C9 | C8 | C7 | H5 | 162.3° | 60.7° |
| C7 | C8 | S12 | C11 | 122.3° | 117.5° |
| C7 | C8 | C9 | N10 | 123.8° | 117.5° |
| C7 | C8 | C9 | O17 | 70.4° | 62.4° |
| C8 | C7 | C1 | H6 | 117.6° | 119.9° |
| C8 | C7 | C1 | H5 | 120.0° | 120.0° |
| C8 | C7 | H6 | H5 | 118.5° | 120.0° |
| C8 | C7 | C1 | C6 | 75.7° | 90.0° |
| C8 | C7 | C1 | C2 | 114.1° | 90.0° |
| H7 | C8 | S12 | C11 | 118.7° | 117.6° |
| H7 | C8 | C9 | N10 | 117.2° | 117.6° |
| H7 | C8 | C9 | O17 | 48.6° | 62.5° |
| H7 | C8 | C7 | C1 | 162.8° | 54.2° |
| H7 | C8 | C7 | H6 | 45.2° | 65.7° |
| H7 | C8 | C7 | H5 | 77.2° | 174.3° |
| S12 | C11 | N10 | S18 | 173.2° | 179.9° |
| S12 | C11 | N10 | C9 | 2.7° | 0.0° |
| S12 | C11 | S18 | H19 | 92.3° | 180.0° |
| C11 | N10 | C9 | O17 | 170.7° | 180.0° |
| N10 | C11 | S18 | H19 | 80.7° | 0.1° |
| S18 | C11 | N10 | C9 | 176.0° | 179.9° |
| C1 | C7 | H6 | H5 | 118.5° | 120.1° |
| C7 | C1 | C6 | C2 | 170.4° | 180.0° |
| C7 | C1 | C6 | C5 | 177.7° | 180.0° |
| C7 | C1 | C6 | H4 | 2.3° | 0.0° |
| C7 | C1 | C2 | C3 | 177.4° | 179.9° |
| C7 | C1 | C2 | H1 | 2.6° | 0.0° |
| H6 | C7 | C1 | C6 | 166.7° | 29.9° |
| H6 | C7 | C1 | C2 | 3.5° | 150.0° |
| H5 | C7 | C1 | C6 | 44.3° | 150.0° |
| H5 | C7 | C1 | C2 | 125.9° | 30.0° |
| C1 | C6 | C5 | H4 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 4.4° | 0.1° |
| C1 | C6 | C5 | H3 | 175.6° | 180.0° |
| C6 | C1 | C2 | C3 | 11.8° | 0.1° |
| C6 | C1 | C2 | H1 | 168.2° | 180.0° |
| C2 | C1 | C6 | C5 | 11.9° | 0.0° |
| C2 | C1 | C6 | H4 | 168.1° | 180.0° |
| C1 | C2 | C3 | C4 | 4.3° | 0.4° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 175.7° | 180.0° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 3.6° | 0.3° |
| C6 | C5 | C4 | C13 | 178.4° | 180.0° |
| H4 | C6 | C5 | C4 | 175.6° | 179.9° |
| H4 | C6 | C5 | H3 | 4.4° | 0.0° |
| C5 | C4 | C3 | C13 | 178.1° | 179.7° |
| C5 | C4 | C3 | C2 | 3.5° | 0.5° |
| C5 | C4 | C3 | H2 | 176.5° | 179.9° |
| C5 | C4 | C13 | F16 | 39.7° | 30.0° |
| C5 | C4 | C13 | F15 | 160.7° | 150.0° |
| C5 | C4 | C13 | F14 | 79.6° | 90.1° |
| H3 | C5 | C4 | C3 | 176.4° | 179.8° |
| H3 | C5 | C4 | C13 | 1.6° | 0.1° |
| C4 | C3 | C2 | H2 | 180.0° | 179.6° |
| C4 | C3 | C2 | H1 | 175.7° | 179.7° |
| C3 | C4 | C13 | F16 | 142.3° | 149.7° |
| C3 | C4 | C13 | F15 | 21.3° | 29.7° |
| C3 | C4 | C13 | F14 | 98.4° | 90.3° |
| C13 | C4 | C3 | C2 | 178.4° | 179.8° |
| C13 | C4 | C3 | H2 | 1.6° | 0.2° |
| C4 | C13 | F16 | F15 | 123.2° | 120.0° |
| C4 | C13 | F16 | F14 | 119.8° | 120.0° |
| C4 | C13 | F15 | F14 | 120.7° | 120.0° |
| H2 | C3 | C2 | H1 | 4.3° | 0.1° |
| F16 | C13 | F15 | F14 | 117.5° | 120.0° |
