72R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F10 | C3 | sing | 1.35Å | 1.32Å | |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.32Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.36Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.37Å | Aromatic |
| C6 | N7 | sing | 1.39Å | 1.35Å | |
| C1 | C9 | sing | 1.47Å | 1.41Å | |
| N7 | C8 | sing | 1.34Å | 1.34Å | |
| O12 | C9 | doub | 1.21Å | 1.38Å | |
| C9 | C8 | sing | 1.50Å | 1.40Å | |
| C8 | O11 | doub | 1.21Å | 1.22Å | |
| N7 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F10 | C3 | C4 | 117.5° | 120.0° |
| F10 | C3 | C2 | 123.1° | 120.0° |
| C3 | C4 | C5 | 121.5° | 120.6° |
| C4 | C3 | C2 | 119.3° | 120.0° |
| C3 | C4 | H3 | 119.3° | 119.7° |
| C4 | C5 | C6 | 119.0° | 120.3° |
| C4 | C5 | H2 | 120.5° | 119.8° |
| C5 | C4 | H3 | 119.3° | 119.7° |
| C3 | C2 | C1 | 116.3° | 119.7° |
| C3 | C2 | H4 | 121.9° | 120.2° |
| C5 | C6 | C1 | 119.8° | 119.0° |
| C5 | C6 | N7 | 129.1° | 131.3° |
| C6 | C5 | H2 | 120.5° | 119.9° |
| C2 | C1 | C6 | 124.1° | 120.4° |
| C2 | C1 | C9 | 130.8° | 133.0° |
| C1 | C2 | H4 | 121.8° | 120.1° |
| C1 | C6 | N7 | 110.9° | 109.6° |
| C6 | C1 | C9 | 105.0° | 106.6° |
| C6 | N7 | C8 | 106.7° | 111.4° |
| C6 | N7 | H1 | 126.6° | 124.3° |
| C1 | C9 | O12 | 115.6° | 127.6° |
| C1 | C9 | C8 | 105.2° | 104.8° |
| N7 | C8 | C9 | 108.9° | 107.5° |
| N7 | C8 | O11 | 126.2° | 126.2° |
| C8 | N7 | H1 | 126.7° | 124.3° |
| O12 | C9 | C8 | 117.3° | 127.6° |
| C9 | C8 | O11 | 123.3° | 126.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F10 | C3 | C4 | C2 | 176.7° | 179.9° |
| F10 | C3 | C4 | C5 | 179.5° | 180.0° |
| F10 | C3 | C2 | C1 | 179.1° | 180.0° |
| F10 | C3 | C4 | H3 | 0.6° | 0.1° |
| F10 | C3 | C2 | H4 | 0.9° | 0.1° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C4 | C3 | C2 | C1 | 2.5° | 0.1° |
| C3 | C4 | C5 | H2 | 179.7° | 180.0° |
| C4 | C3 | C2 | H4 | 177.5° | 180.0° |
| C5 | C4 | C3 | C2 | 2.7° | 0.0° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 2.2° | 0.0° |
| C4 | C5 | C6 | N7 | 176.2° | 179.7° |
| C3 | C2 | C1 | H4 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 0.1° | 0.1° |
| C3 | C2 | C1 | C9 | 175.3° | 180.0° |
| C2 | C3 | C4 | H3 | 177.3° | 180.0° |
| C5 | C6 | C1 | C2 | 2.3° | 0.0° |
| C5 | C6 | C1 | N7 | 175.0° | 179.7° |
| C5 | C6 | C1 | C9 | 178.7° | 180.0° |
| C5 | C6 | N7 | C8 | 169.1° | 179.7° |
| C5 | C6 | N7 | H1 | 10.9° | 0.2° |
| C6 | C5 | C4 | H3 | 179.7° | 180.0° |
| C2 | C1 | C6 | C9 | 176.4° | 179.9° |
| C2 | C1 | C6 | N7 | 177.4° | 179.8° |
| C2 | C1 | C9 | O12 | 38.1° | 0.0° |
| C2 | C1 | C9 | C8 | 169.1° | 179.7° |
| C1 | C6 | N7 | C8 | 5.4° | 0.0° |
| C6 | C1 | C9 | O12 | 145.8° | 180.0° |
| C6 | C1 | C9 | C8 | 14.9° | 0.4° |
| C1 | C6 | N7 | H1 | 174.6° | 180.0° |
| C1 | C6 | C5 | H2 | 177.8° | 180.0° |
| C6 | C1 | C2 | H4 | 179.9° | 180.0° |
| N7 | C6 | C1 | C9 | 6.3° | 0.3° |
| C6 | N7 | C8 | H1 | 180.0° | 179.9° |
| C6 | N7 | C8 | C9 | 15.1° | 0.3° |
| C6 | N7 | C8 | O11 | 178.8° | 180.0° |
| N7 | C6 | C5 | H2 | 3.8° | 0.3° |
| C1 | C9 | C8 | N7 | 18.9° | 0.4° |
| C1 | C9 | O12 | C8 | 124.9° | 179.6° |
| C1 | C9 | C8 | O11 | 174.6° | 179.8° |
| C9 | C1 | C2 | H4 | 4.7° | 0.1° |
| N7 | C8 | C9 | O12 | 148.8° | 179.9° |
| N7 | C8 | C9 | O11 | 166.5° | 179.8° |
| O12 | C9 | C8 | O11 | 44.6° | 0.2° |
| C9 | C8 | N7 | H1 | 164.9° | 179.8° |
| O11 | C8 | N7 | H1 | 1.2° | 0.0° |
| H2 | C5 | C4 | H3 | 0.3° | 0.0° |
