S21
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | N13 | sing | 1.48Å | 1.37Å | |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.47Å | 1.50Å | |
| C7 | O8 | doub | 1.21Å | 1.23Å | |
| C7 | C9 | sing | 1.51Å | 1.52Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | O11 | doub | 1.21Å | 1.22Å | |
| C10 | C12 | sing | 1.51Å | 1.50Å | |
| C12 | F1C | sing | 1.40Å | 1.33Å | |
| C12 | F2C | sing | 1.40Å | 1.33Å | |
| C12 | F3C | sing | 1.40Å | 1.31Å | |
| N13 | O1N | doub | 1.22Å | 1.41Å | |
| N13 | O2N | sing | 1.22Å | 1.40Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.2° | 119.8° |
| C1 | C2 | C3 | 121.4° | 120.2° |
| C2 | C1 | H1 | 119.4° | 120.1° |
| C1 | C2 | H2 | 119.3° | 119.9° |
| C1 | C6 | C5 | 118.1° | 119.6° |
| C1 | C6 | C7 | 120.5° | 120.2° |
| C6 | C1 | H1 | 119.4° | 120.1° |
| C2 | C3 | C4 | 117.3° | 120.3° |
| C2 | C3 | N13 | 121.4° | 119.9° |
| C3 | C2 | H2 | 119.3° | 119.9° |
| C4 | C3 | N13 | 121.3° | 119.8° |
| C3 | C4 | C5 | 121.3° | 120.2° |
| C3 | C4 | H4 | 119.4° | 119.9° |
| C3 | N13 | O1N | 122.1° | 120.0° |
| C3 | N13 | O2N | 119.0° | 120.0° |
| C4 | C5 | C6 | 120.9° | 119.8° |
| C5 | C4 | H4 | 119.4° | 119.9° |
| C4 | C5 | H5 | 119.5° | 120.1° |
| C5 | C6 | C7 | 121.5° | 120.2° |
| C6 | C5 | H5 | 119.5° | 120.1° |
| C6 | C7 | O8 | 119.5° | 120.0° |
| C6 | C7 | C9 | 118.3° | 120.0° |
| O8 | C7 | C9 | 122.3° | 120.0° |
| C7 | C9 | C10 | 113.9° | 109.5° |
| C7 | C9 | H9 | 108.0° | 109.5° |
| C7 | C9 | H9A | 108.0° | 109.5° |
| C9 | C10 | O11 | 122.1° | 120.0° |
| C9 | C10 | C12 | 119.0° | 120.0° |
| C10 | C9 | H9 | 108.0° | 109.5° |
| C10 | C9 | H9A | 108.0° | 109.5° |
| O11 | C10 | C12 | 118.9° | 120.0° |
| C10 | C12 | F1C | 109.2° | 109.5° |
| C10 | C12 | F2C | 109.4° | 109.5° |
| C10 | C12 | F3C | 107.0° | 109.4° |
| F1C | C12 | F2C | 112.5° | 109.5° |
| F1C | C12 | F3C | 108.7° | 109.4° |
| F2C | C12 | F3C | 109.9° | 109.5° |
| O1N | N13 | O2N | 118.8° | 120.0° |
| H9 | C9 | H9A | 110.9° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | N13 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.4° | 0.0° |
| C2 | C1 | C6 | C7 | 179.6° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | C6 | C5 | C4 | 0.5° | 0.0° |
| C1 | C6 | C5 | C7 | 180.0° | 180.0° |
| C1 | C6 | C7 | O8 | 25.6° | 0.0° |
| C1 | C6 | C7 | C9 | 154.1° | 180.0° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C6 | C5 | H5 | 179.5° | 179.9° |
| C2 | C3 | C4 | N13 | 179.7° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | N13 | O1N | 0.2° | 0.0° |
| C2 | C3 | N13 | O2N | 179.8° | 180.0° |
| C3 | C2 | C1 | H1 | 179.9° | 179.8° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C4 | C3 | N13 | O1N | 179.5° | 180.0° |
| C4 | C3 | N13 | O2N | 0.1° | 0.0° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C3 | C4 | C5 | H5 | 179.7° | 179.9° |
| N13 | C3 | C4 | C5 | 179.8° | 180.0° |
| C3 | N13 | O1N | O2N | 179.6° | 180.0° |
| N13 | C3 | C2 | H2 | 0.2° | 0.0° |
| N13 | C3 | C4 | H4 | 0.2° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 179.5° | 180.0° |
| C5 | C6 | C7 | O8 | 154.4° | 180.0° |
| C5 | C6 | C7 | C9 | 25.9° | 0.0° |
| C5 | C6 | C1 | H1 | 179.6° | 179.8° |
| C6 | C5 | C4 | H4 | 179.7° | 180.0° |
| C6 | C7 | O8 | C9 | 179.7° | 180.0° |
| C6 | C7 | C9 | C10 | 159.7° | 180.0° |
| C7 | C6 | C1 | H1 | 0.4° | 0.2° |
| C7 | C6 | C5 | H5 | 0.5° | 0.1° |
| C6 | C7 | C9 | H9 | 39.7° | 60.0° |
| C6 | C7 | C9 | H9A | 80.3° | 60.0° |
| O8 | C7 | C9 | C10 | 20.6° | 0.0° |
| O8 | C7 | C9 | H9 | 140.6° | 120.0° |
| O8 | C7 | C9 | H9A | 99.4° | 120.0° |
| C7 | C9 | C10 | H9 | 120.0° | 120.0° |
| C7 | C9 | C10 | H9A | 120.0° | 120.0° |
| C7 | C9 | C10 | O11 | 54.9° | 0.0° |
| C7 | C9 | C10 | C12 | 125.5° | 180.0° |
| C7 | C9 | H9 | H9A | 118.2° | 120.0° |
| C9 | C10 | O11 | C12 | 179.6° | 180.0° |
| C9 | C10 | C12 | F1C | 79.8° | 120.1° |
| C9 | C10 | C12 | F2C | 43.8° | 0.0° |
| C9 | C10 | C12 | F3C | 162.7° | 120.0° |
| C10 | C9 | H9 | H9A | 118.2° | 120.0° |
| O11 | C10 | C12 | F1C | 100.6° | 59.9° |
| O11 | C10 | C12 | F2C | 135.8° | 180.0° |
| O11 | C10 | C12 | F3C | 16.9° | 60.0° |
| O11 | C10 | C9 | H9 | 174.9° | 120.0° |
| O11 | C10 | C9 | H9A | 65.1° | 120.0° |
| C10 | C12 | F1C | F2C | 121.7° | 120.1° |
| C10 | C12 | F1C | F3C | 116.4° | 119.9° |
| C10 | C12 | F2C | F3C | 117.2° | 120.0° |
| C12 | C10 | C9 | H9 | 5.5° | 60.0° |
| C12 | C10 | C9 | H9A | 114.5° | 60.0° |
| F1C | C12 | F2C | F3C | 121.3° | 120.0° |
| H1 | C1 | C2 | H2 | 0.1° | 0.2° |
| H4 | C4 | C5 | H5 | 0.3° | 0.1° |
