72T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F15 | C10 | sing | 1.40Å | 1.30Å | |
| C4 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
| F13 | C10 | sing | 1.40Å | 1.27Å | |
| C10 | C5 | sing | 1.51Å | 1.44Å | |
| C10 | F14 | sing | 1.40Å | 1.21Å | |
| C5 | C6 | doub | 1.39Å | 1.32Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.34Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.35Å | Aromatic |
| C6 | N7 | sing | 1.39Å | 1.36Å | |
| C1 | C9 | sing | 1.47Å | 1.41Å | |
| N7 | C8 | sing | 1.34Å | 1.31Å | |
| O12 | C9 | doub | 1.21Å | 1.44Å | |
| C9 | C8 | sing | 1.50Å | 1.39Å | |
| C8 | O11 | doub | 1.21Å | 1.22Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| N7 | H4 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F15 | C10 | F13 | 107.4° | 109.5° |
| F15 | C10 | C5 | 112.2° | 109.5° |
| F15 | C10 | F14 | 108.0° | 109.5° |
| C3 | C4 | C5 | 121.4° | 120.7° |
| C4 | C3 | C2 | 117.9° | 120.1° |
| C3 | C4 | H1 | 119.3° | 119.6° |
| C4 | C3 | H2 | 121.1° | 120.0° |
| C4 | C5 | C10 | 120.6° | 119.9° |
| C4 | C5 | C6 | 118.2° | 120.2° |
| C5 | C4 | H1 | 119.3° | 119.7° |
| C3 | C2 | C1 | 119.4° | 119.7° |
| C2 | C3 | H2 | 121.1° | 119.9° |
| C3 | C2 | H3 | 120.3° | 120.2° |
| F13 | C10 | C5 | 113.2° | 109.5° |
| F13 | C10 | F14 | 107.1° | 109.5° |
| C5 | C10 | F14 | 108.6° | 109.5° |
| C10 | C5 | C6 | 121.2° | 119.9° |
| C5 | C6 | C1 | 121.2° | 119.0° |
| C5 | C6 | N7 | 130.3° | 131.4° |
| C2 | C1 | C6 | 121.8° | 120.3° |
| C2 | C1 | C9 | 130.4° | 133.1° |
| C1 | C2 | H3 | 120.3° | 120.1° |
| C1 | C6 | N7 | 108.4° | 109.6° |
| C6 | C1 | C9 | 107.7° | 106.6° |
| C6 | N7 | C8 | 108.7° | 111.5° |
| C6 | N7 | H4 | 125.7° | 124.2° |
| C1 | C9 | O12 | 116.2° | 127.6° |
| C1 | C9 | C8 | 104.3° | 104.8° |
| N7 | C8 | C9 | 110.3° | 107.5° |
| N7 | C8 | O11 | 123.9° | 126.2° |
| C8 | N7 | H4 | 125.7° | 124.3° |
| O12 | C9 | C8 | 117.2° | 127.6° |
| C9 | C8 | O11 | 125.9° | 126.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F15 | C10 | C5 | C4 | 9.9° | 120.2° |
| F15 | C10 | F13 | C5 | 124.5° | 120.0° |
| F15 | C10 | F13 | F14 | 115.8° | 120.0° |
| F15 | C10 | C5 | F14 | 119.3° | 120.0° |
| F15 | C10 | C5 | C6 | 168.4° | 60.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.9° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C3 | C4 | C5 | C10 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 1.8° | 0.2° |
| C4 | C3 | C2 | C1 | 3.5° | 0.1° |
| C4 | C3 | C2 | H3 | 176.5° | 179.9° |
| C5 | C4 | C3 | C2 | 2.8° | 0.1° |
| C4 | C5 | C10 | F13 | 111.9° | 0.2° |
| C4 | C5 | C10 | C6 | 178.4° | 179.8° |
| C4 | C5 | C10 | F14 | 129.3° | 119.8° |
| C4 | C5 | C6 | C1 | 1.6° | 0.5° |
| C4 | C5 | C6 | N7 | 177.9° | 179.8° |
| C5 | C4 | C3 | H2 | 177.2° | 180.0° |
| C3 | C2 | C1 | H3 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 3.4° | 0.2° |
| C3 | C2 | C1 | C9 | 179.2° | 180.0° |
| C2 | C3 | C4 | H1 | 177.2° | 180.0° |
| F13 | C10 | C5 | F14 | 118.9° | 120.0° |
| F13 | C10 | C5 | C6 | 69.8° | 180.0° |
| C10 | C5 | C6 | C1 | 180.0° | 179.7° |
| C10 | C5 | C6 | N7 | 3.7° | 0.0° |
| C10 | C5 | C4 | H1 | 0.2° | 0.1° |
| F14 | C10 | C5 | C6 | 49.1° | 60.0° |
| C5 | C6 | C1 | C2 | 2.5° | 0.5° |
| C5 | C6 | C1 | N7 | 177.0° | 179.8° |
| C5 | C6 | C1 | C9 | 179.1° | 179.7° |
| C5 | C6 | N7 | C8 | 175.4° | 180.0° |
| C6 | C5 | C4 | H1 | 178.2° | 179.7° |
| C5 | C6 | N7 | H4 | 4.6° | 0.0° |
| C2 | C1 | C6 | C9 | 176.6° | 179.9° |
| C2 | C1 | C6 | N7 | 179.5° | 179.7° |
| C2 | C1 | C9 | O12 | 46.0° | 0.0° |
| C2 | C1 | C9 | C8 | 176.6° | 179.4° |
| C1 | C2 | C3 | H2 | 176.5° | 180.0° |
| C1 | C6 | N7 | C8 | 1.3° | 0.2° |
| C6 | C1 | C9 | O12 | 137.8° | 179.8° |
| C6 | C1 | C9 | C8 | 7.2° | 0.4° |
| C6 | C1 | C2 | H3 | 176.6° | 179.8° |
| C1 | C6 | N7 | H4 | 178.7° | 179.8° |
| N7 | C6 | C1 | C9 | 3.9° | 0.1° |
| C6 | N7 | C8 | H4 | 180.0° | 180.0° |
| C6 | N7 | C8 | C9 | 6.1° | 0.5° |
| C6 | N7 | C8 | O11 | 175.5° | 180.0° |
| C1 | C9 | C8 | N7 | 8.2° | 0.6° |
| C1 | C9 | O12 | C8 | 124.2° | 179.2° |
| C1 | C9 | C8 | O11 | 173.4° | 180.0° |
| C9 | C1 | C2 | H3 | 0.8° | 0.0° |
| N7 | C8 | C9 | O12 | 138.2° | 179.9° |
| N7 | C8 | C9 | O11 | 178.5° | 179.5° |
| O12 | C9 | C8 | O11 | 43.3° | 0.6° |
| C9 | C8 | N7 | H4 | 173.9° | 179.6° |
| O11 | C8 | N7 | H4 | 4.6° | 0.1° |
| H1 | C4 | C3 | H2 | 2.8° | 0.1° |
| H2 | C3 | C2 | H3 | 3.5° | 0.0° |
