98Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F15 | C12 | sing | 1.40Å | 1.37Å | |
| F13 | C12 | sing | 1.40Å | 1.37Å | |
| F14 | C12 | sing | 1.40Å | 1.37Å | |
| C12 | C11 | sing | 1.51Å | 1.52Å | |
| O02 | C01 | sing | 1.43Å | 1.40Å | |
| O02 | C03 | sing | 1.36Å | 1.41Å | |
| C11 | C03 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C09 | doub | 1.39Å | 1.42Å | Aromatic |
| C04 | C05 | doub | 1.40Å | 1.42Å | Aromatic |
| C09 | C05 | sing | 1.41Å | 1.37Å | Aromatic |
| C09 | N08 | sing | 1.38Å | 1.36Å | Aromatic |
| C05 | C06 | sing | 1.46Å | 1.42Å | Aromatic |
| N08 | C07 | sing | 1.37Å | 1.33Å | Aromatic |
| C06 | C07 | doub | 1.34Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | H7 | sing | 1.08Å | 1.08Å | |
| N08 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F15 | C12 | F13 | 108.9° | 109.5° |
| F15 | C12 | F14 | 109.7° | 109.5° |
| F15 | C12 | C11 | 109.9° | 109.4° |
| F13 | C12 | F14 | 110.7° | 109.4° |
| F13 | C12 | C11 | 109.5° | 109.5° |
| F14 | C12 | C11 | 108.1° | 109.5° |
| C12 | C11 | C03 | 120.0° | 119.7° |
| C12 | C11 | C10 | 119.2° | 119.7° |
| C01 | O02 | C03 | 116.0° | 117.0° |
| O02 | C01 | H2 | 109.5° | 109.4° |
| O02 | C01 | H3 | 109.5° | 109.5° |
| O02 | C01 | H4 | 109.5° | 109.4° |
| O02 | C03 | C11 | 119.6° | 119.8° |
| O02 | C03 | C04 | 121.3° | 119.9° |
| C03 | C11 | C10 | 120.9° | 120.6° |
| C11 | C03 | C04 | 119.1° | 120.3° |
| C11 | C10 | C09 | 119.8° | 120.0° |
| C11 | C10 | H1 | 120.1° | 120.0° |
| C03 | C04 | C05 | 120.3° | 119.6° |
| C03 | C04 | H5 | 119.9° | 120.2° |
| C10 | C09 | C05 | 119.8° | 119.5° |
| C10 | C09 | N08 | 131.0° | 133.3° |
| C09 | C10 | H1 | 120.1° | 120.0° |
| C04 | C05 | C09 | 120.2° | 120.0° |
| C04 | C05 | C06 | 133.9° | 134.0° |
| C05 | C04 | H5 | 119.8° | 120.2° |
| C05 | C09 | N08 | 109.3° | 107.2° |
| C09 | C05 | C06 | 105.8° | 106.0° |
| C09 | N08 | C07 | 109.5° | 109.8° |
| C09 | N08 | H8 | 125.2° | 125.1° |
| C05 | C06 | C07 | 106.5° | 107.1° |
| C05 | C06 | H6 | 126.7° | 126.4° |
| N08 | C07 | C06 | 108.9° | 109.9° |
| N08 | C07 | H7 | 125.6° | 125.0° |
| C07 | N08 | H8 | 125.2° | 125.1° |
| C07 | C06 | H6 | 126.8° | 126.5° |
| C06 | C07 | H7 | 125.6° | 125.1° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H4 | 109.4° | 109.5° |
| H3 | C01 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F15 | C12 | F13 | F14 | 120.7° | 120.0° |
| F15 | C12 | F13 | C11 | 120.2° | 120.0° |
| F15 | C12 | F14 | C11 | 119.8° | 120.0° |
| F15 | C12 | C11 | C03 | 69.5° | 60.1° |
| F15 | C12 | C11 | C10 | 110.2° | 120.0° |
| F13 | C12 | F14 | C11 | 120.0° | 120.0° |
| F13 | C12 | C11 | C03 | 50.1° | 179.9° |
| F13 | C12 | C11 | C10 | 130.2° | 0.0° |
| F14 | C12 | C11 | C03 | 170.8° | 60.0° |
| F14 | C12 | C11 | C10 | 9.5° | 120.0° |
| C12 | C11 | C03 | O02 | 0.3° | 0.1° |
| C12 | C11 | C03 | C10 | 179.7° | 180.0° |
| C12 | C11 | C03 | C04 | 179.8° | 180.0° |
| C12 | C11 | C10 | C09 | 179.8° | 180.0° |
| C12 | C11 | C10 | H1 | 0.2° | 0.3° |
| C01 | O02 | C03 | C11 | 163.3° | 180.0° |
| C01 | O02 | C03 | C04 | 16.8° | 0.0° |
| O02 | C01 | H2 | H3 | 120.0° | 120.0° |
| O02 | C01 | H2 | H4 | 120.0° | 119.9° |
| O02 | C01 | H3 | H4 | 120.0° | 119.9° |
| O02 | C03 | C11 | C04 | 179.9° | 180.0° |
| O02 | C03 | C11 | C10 | 180.0° | 180.0° |
| O02 | C03 | C04 | C05 | 179.9° | 179.8° |
| C03 | O02 | C01 | H2 | 180.0° | 180.0° |
| C03 | O02 | C01 | H3 | 60.0° | 59.9° |
| C03 | O02 | C01 | H4 | 60.0° | 60.1° |
| O02 | C03 | C04 | H5 | 0.1° | 0.0° |
| C03 | C11 | C10 | C09 | 0.1° | 0.0° |
| C11 | C03 | C04 | C05 | 0.0° | 0.2° |
| C03 | C11 | C10 | H1 | 179.9° | 179.8° |
| C11 | C03 | C04 | H5 | 180.0° | 179.9° |
| C10 | C11 | C03 | C04 | 0.1° | 0.0° |
| C11 | C10 | C09 | H1 | 180.0° | 179.8° |
| C11 | C10 | C09 | C05 | 0.0° | 0.2° |
| C11 | C10 | C09 | N08 | 179.8° | 179.7° |
| C03 | C04 | C05 | H5 | 180.0° | 179.8° |
| C03 | C04 | C05 | C09 | 0.2° | 0.5° |
| C03 | C04 | C05 | C06 | 179.8° | 180.0° |
| C10 | C09 | C05 | C04 | 0.2° | 0.5° |
| C10 | C09 | C05 | N08 | 179.8° | 180.0° |
| C10 | C09 | C05 | C06 | 179.8° | 179.9° |
| C10 | C09 | N08 | C07 | 179.8° | 179.3° |
| C10 | C09 | N08 | H8 | 0.1° | 0.4° |
| C04 | C05 | C09 | C06 | 180.0° | 179.7° |
| C04 | C05 | C09 | N08 | 180.0° | 179.5° |
| C04 | C05 | C06 | C07 | 180.0° | 179.9° |
| C04 | C05 | C06 | H6 | 0.0° | 0.1° |
| C05 | C09 | N08 | C07 | 0.1° | 0.8° |
| C09 | C05 | C06 | C07 | 0.0° | 0.5° |
| C05 | C09 | C10 | H1 | 180.0° | 180.0° |
| C09 | C05 | C04 | H5 | 179.8° | 179.7° |
| C09 | C05 | C06 | H6 | 180.0° | 179.5° |
| C05 | C09 | N08 | H8 | 179.9° | 179.7° |
| N08 | C09 | C05 | C06 | 0.1° | 0.2° |
| C09 | N08 | C07 | H8 | 180.0° | 178.9° |
| C09 | N08 | C07 | C06 | 0.1° | 1.1° |
| N08 | C09 | C10 | H1 | 0.3° | 0.0° |
| C09 | N08 | C07 | H7 | 179.9° | 179.9° |
| C05 | C06 | C07 | N08 | 0.0° | 0.9° |
| C05 | C06 | C07 | H6 | 180.0° | 180.0° |
| C06 | C05 | C04 | H5 | 0.1° | 0.1° |
| C05 | C06 | C07 | H7 | 180.0° | 180.0° |
| N08 | C07 | C06 | H7 | 180.0° | 179.1° |
| N08 | C07 | C06 | H6 | 180.0° | 179.0° |
| C06 | C07 | N08 | H8 | 179.9° | 180.0° |
| H2 | C01 | H3 | H4 | 119.9° | 120.1° |
| H6 | C06 | C07 | H7 | 0.0° | 0.0° |
| H7 | C07 | N08 | H8 | 0.1° | 0.9° |
