RWP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C9 | sing | 1.40Å | 1.36Å | |
| F2 | C9 | sing | 1.40Å | 1.36Å | |
| C9 | F1 | sing | 1.40Å | 1.36Å | |
| C9 | C8 | sing | 1.51Å | 1.63Å | |
| C4 | C3 | doub | 1.38Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| N | C8 | sing | 1.35Å | 1.39Å | |
| N | C5 | sing | 1.39Å | 1.46Å | |
| C3 | C2 | sing | 1.40Å | 1.42Å | Aromatic |
| C8 | O1 | doub | 1.21Å | 1.23Å | |
| C5 | C6 | doub | 1.39Å | 1.46Å | Aromatic |
| O2 | C1 | doub | 1.21Å | 1.24Å | |
| C2 | C1 | sing | 1.47Å | 1.53Å | |
| C2 | C7 | doub | 1.40Å | 1.43Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | O | sing | 1.35Å | 1.44Å | |
| O | C | sing | 1.45Å | 1.40Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| N | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C9 | F2 | 102.5° | 109.4° |
| F | C9 | F1 | 105.8° | 109.4° |
| F | C9 | C8 | 114.3° | 109.5° |
| F2 | C9 | F1 | 106.3° | 109.5° |
| F2 | C9 | C8 | 113.4° | 109.5° |
| F1 | C9 | C8 | 113.5° | 109.5° |
| C9 | C8 | N | 112.9° | 120.0° |
| C9 | C8 | O1 | 120.5° | 119.9° |
| C3 | C4 | C5 | 119.3° | 120.1° |
| C4 | C3 | C2 | 122.9° | 119.9° |
| C3 | C4 | H1 | 120.3° | 120.0° |
| C4 | C3 | H7 | 118.6° | 120.0° |
| C4 | C5 | N | 113.8° | 119.9° |
| C4 | C5 | C6 | 119.9° | 120.1° |
| C5 | C4 | H1 | 120.4° | 119.9° |
| C8 | N | C5 | 127.0° | 120.0° |
| N | C8 | O1 | 126.6° | 120.1° |
| C8 | N | H8 | 116.5° | 120.0° |
| N | C5 | C6 | 126.1° | 119.9° |
| C5 | N | H8 | 116.5° | 120.0° |
| C3 | C2 | C1 | 119.3° | 120.0° |
| C3 | C2 | C7 | 119.6° | 119.9° |
| C2 | C3 | H7 | 118.6° | 120.1° |
| C5 | C6 | C7 | 119.3° | 120.1° |
| C5 | C6 | H2 | 120.3° | 120.0° |
| O2 | C1 | C2 | 122.2° | 120.0° |
| O2 | C1 | O | 120.2° | 120.0° |
| C1 | C2 | C7 | 121.1° | 120.1° |
| C2 | C1 | O | 117.5° | 120.0° |
| C2 | C7 | C6 | 119.1° | 119.9° |
| C2 | C7 | H3 | 120.5° | 120.0° |
| C7 | C6 | H2 | 120.4° | 119.9° |
| C6 | C7 | H3 | 120.4° | 120.1° |
| C1 | O | C | 122.2° | 117.0° |
| O | C | H4 | 109.5° | 109.4° |
| O | C | H5 | 109.5° | 109.4° |
| O | C | H6 | 109.5° | 109.5° |
| H4 | C | H5 | 109.5° | 109.5° |
| H4 | C | H6 | 109.5° | 109.5° |
| H5 | C | H6 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C9 | F2 | F1 | 110.9° | 119.9° |
| F | C9 | F2 | C8 | 123.8° | 120.0° |
| F | C9 | F1 | C8 | 126.2° | 120.0° |
| F | C9 | C8 | N | 41.5° | 59.9° |
| F | C9 | C8 | O1 | 139.0° | 120.0° |
| F2 | C9 | F1 | C8 | 125.3° | 120.0° |
| F2 | C9 | C8 | N | 75.5° | 60.0° |
| F2 | C9 | C8 | O1 | 104.0° | 120.1° |
| F1 | C9 | C8 | N | 163.0° | 179.9° |
| F1 | C9 | C8 | O1 | 17.4° | 0.0° |
| C9 | C8 | N | O1 | 179.5° | 179.9° |
| C9 | C8 | N | C5 | 179.8° | 175.4° |
| C9 | C8 | N | H8 | 0.2° | 4.6° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C3 | C4 | C5 | N | 172.3° | 180.0° |
| C4 | C3 | C2 | H7 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 2.9° | 0.1° |
| C4 | C3 | C2 | C1 | 176.8° | 180.0° |
| C4 | C3 | C2 | C7 | 0.9° | 0.0° |
| C4 | C5 | N | C8 | 169.4° | 144.8° |
| C4 | C5 | N | C6 | 174.9° | 179.9° |
| C5 | C4 | C3 | C2 | 1.5° | 0.0° |
| C4 | C5 | C6 | C7 | 2.1° | 0.1° |
| C4 | C5 | C6 | H2 | 177.9° | 180.0° |
| C5 | C4 | C3 | H7 | 178.6° | 180.0° |
| C4 | C5 | N | H8 | 10.6° | 35.2° |
| C8 | N | C5 | H8 | 180.0° | 180.0° |
| C8 | N | C5 | C6 | 15.7° | 35.1° |
| C5 | N | C8 | O1 | 0.7° | 4.5° |
| N | C5 | C6 | C7 | 172.5° | 180.0° |
| N | C5 | C4 | H1 | 7.7° | 0.2° |
| N | C5 | C6 | H2 | 7.5° | 0.1° |
| C3 | C2 | C1 | O2 | 3.2° | 179.9° |
| C3 | C2 | C1 | C7 | 177.7° | 180.0° |
| C3 | C2 | C7 | C6 | 1.7° | 0.0° |
| C3 | C2 | C1 | O | 172.0° | 0.0° |
| C2 | C3 | C4 | H1 | 178.6° | 179.7° |
| C3 | C2 | C7 | H3 | 178.3° | 180.0° |
| O1 | C8 | N | H8 | 179.3° | 175.4° |
| C5 | C6 | C7 | C2 | 0.3° | 0.0° |
| C5 | C6 | C7 | H2 | 180.0° | 179.9° |
| C6 | C5 | C4 | H1 | 177.1° | 179.7° |
| C5 | C6 | C7 | H3 | 179.8° | 179.9° |
| C6 | C5 | N | H8 | 164.3° | 144.9° |
| O2 | C1 | C2 | O | 175.2° | 180.0° |
| O2 | C1 | C2 | C7 | 174.5° | 0.0° |
| O2 | C1 | O | C | 10.2° | 0.0° |
| C1 | C2 | C7 | C6 | 175.9° | 180.0° |
| C2 | C1 | O | C | 174.5° | 180.0° |
| C1 | C2 | C7 | H3 | 4.1° | 0.1° |
| C1 | C2 | C3 | H7 | 3.2° | 0.0° |
| C2 | C7 | C6 | H3 | 180.0° | 180.0° |
| C7 | C2 | C1 | O | 10.3° | 180.0° |
| C2 | C7 | C6 | H2 | 179.8° | 180.0° |
| C7 | C2 | C3 | H7 | 179.1° | 180.0° |
| C1 | O | C | H4 | 180.0° | 180.0° |
| C1 | O | C | H5 | 60.0° | 60.0° |
| C1 | O | C | H6 | 60.0° | 60.0° |
| O | C | H4 | H5 | 120.0° | 119.9° |
| O | C | H4 | H6 | 120.0° | 120.0° |
| O | C | H5 | H6 | 120.0° | 120.0° |
| H1 | C4 | C3 | H7 | 1.4° | 0.2° |
| H2 | C6 | C7 | H3 | 0.2° | 0.0° |
| H4 | C | H5 | H6 | 120.0° | 120.0° |
