QR2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C01 | sing | 1.40Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| N03 | N04 | sing | 1.40Å | 1.37Å | |
| N03 | C02 | doub | 1.30Å | 1.32Å | |
| N04 | C05 | sing | 1.35Å | 1.33Å | |
| C01 | C02 | sing | 1.48Å | 1.53Å | |
| C01 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| CL1 | C10 | sing | 1.74Å | 1.79Å | |
| C10 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | O07 | sing | 1.35Å | 1.34Å | |
| C05 | O07 | sing | 1.34Å | 1.34Å | |
| C05 | O06 | doub | 1.22Å | 1.40Å | |
| C17 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.54Å | |
| F14 | C13 | sing | 1.40Å | 1.37Å | |
| F15 | C13 | sing | 1.40Å | 1.36Å | |
| C13 | F16 | sing | 1.40Å | 1.37Å | |
| C08 | H1 | sing | 1.08Å | 1.08Å | |
| C09 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| N04 | H4 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C08 | C01 | 119.7° | 119.8° |
| C08 | C09 | C10 | 120.3° | 120.2° |
| C09 | C08 | H1 | 120.2° | 120.1° |
| C08 | C09 | H2 | 119.9° | 119.9° |
| C08 | C01 | C02 | 120.7° | 120.1° |
| C08 | C01 | C17 | 120.2° | 119.8° |
| C01 | C08 | H1 | 120.2° | 120.0° |
| C09 | C10 | CL1 | 119.5° | 119.9° |
| C09 | C10 | C12 | 119.7° | 120.2° |
| C10 | C09 | H2 | 119.8° | 119.9° |
| N04 | N03 | C02 | 107.7° | 107.8° |
| N03 | N04 | C05 | 107.9° | 106.9° |
| N03 | N04 | H4 | 126.1° | 126.6° |
| N03 | C02 | C01 | 125.9° | 125.5° |
| N03 | C02 | O07 | 108.3° | 109.1° |
| N04 | C05 | O07 | 108.1° | 107.5° |
| N04 | C05 | O06 | 125.5° | 126.3° |
| C05 | N04 | H4 | 126.0° | 126.5° |
| C02 | C01 | C17 | 119.1° | 120.1° |
| C01 | C02 | O07 | 125.8° | 125.4° |
| C01 | C17 | C12 | 120.3° | 119.8° |
| C01 | C17 | H3 | 119.8° | 120.1° |
| CL1 | C10 | C12 | 120.8° | 119.9° |
| C10 | C12 | C17 | 119.9° | 120.2° |
| C10 | C12 | C13 | 122.3° | 119.9° |
| C02 | O07 | C05 | 108.1° | 108.8° |
| O07 | C05 | O06 | 126.3° | 126.2° |
| C17 | C12 | C13 | 117.8° | 119.9° |
| C12 | C17 | H3 | 119.9° | 120.1° |
| C12 | C13 | F14 | 96.0° | 109.5° |
| C12 | C13 | F15 | 144.1° | 109.5° |
| C12 | C13 | F16 | 96.7° | 109.5° |
| F14 | C13 | F15 | 94.6° | 109.5° |
| F14 | C13 | F16 | 141.6° | 109.4° |
| F15 | C13 | F16 | 95.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C08 | C01 | H1 | 180.0° | 179.9° |
| C08 | C09 | C10 | H2 | 180.0° | 179.9° |
| C09 | C08 | C01 | C02 | 179.2° | 180.0° |
| C09 | C08 | C01 | C17 | 0.5° | 0.2° |
| C08 | C09 | C10 | CL1 | 180.0° | 180.0° |
| C08 | C09 | C10 | C12 | 0.0° | 0.0° |
| C01 | C08 | C09 | C10 | 0.2° | 0.1° |
| C08 | C01 | C02 | N03 | 4.5° | 179.5° |
| C08 | C01 | C02 | C17 | 178.7° | 179.8° |
| C08 | C01 | C02 | O07 | 177.3° | 0.3° |
| C08 | C01 | C17 | C12 | 0.6° | 0.5° |
| C01 | C08 | C09 | H2 | 179.7° | 180.0° |
| C08 | C01 | C17 | H3 | 179.4° | 179.8° |
| C09 | C10 | CL1 | C12 | 180.0° | 180.0° |
| C09 | C10 | C12 | C17 | 0.1° | 0.3° |
| C09 | C10 | C12 | C13 | 179.7° | 179.9° |
| C10 | C09 | C08 | H1 | 179.7° | 180.0° |
| N03 | N04 | C05 | H4 | 180.0° | 180.0° |
| N04 | N03 | C02 | C01 | 179.1° | 180.0° |
| N04 | N03 | C02 | O07 | 0.7° | 0.2° |
| N03 | N04 | C05 | O07 | 0.5° | 0.3° |
| N03 | N04 | C05 | O06 | 179.4° | 179.9° |
| C02 | N03 | N04 | C05 | 0.1° | 0.0° |
| N03 | C02 | C01 | O07 | 178.2° | 179.7° |
| N03 | C02 | C01 | C17 | 174.2° | 0.3° |
| N03 | C02 | O07 | C05 | 1.0° | 0.4° |
| C02 | N03 | N04 | H4 | 179.9° | 180.0° |
| N04 | C05 | O07 | C02 | 1.0° | 0.4° |
| N04 | C05 | O07 | O06 | 178.9° | 179.6° |
| C01 | C02 | O07 | C05 | 179.5° | 179.8° |
| C02 | C01 | C17 | C12 | 179.3° | 179.7° |
| C02 | C01 | C08 | H1 | 0.8° | 0.0° |
| C02 | C01 | C17 | H3 | 0.7° | 0.0° |
| C01 | C17 | C12 | C10 | 0.4° | 0.6° |
| C17 | C01 | C02 | O07 | 4.0° | 180.0° |
| C01 | C17 | C12 | H3 | 180.0° | 179.7° |
| C01 | C17 | C12 | C13 | 180.0° | 179.8° |
| C17 | C01 | C08 | H1 | 179.5° | 179.7° |
| CL1 | C10 | C12 | C17 | 179.9° | 179.7° |
| CL1 | C10 | C12 | C13 | 0.3° | 0.1° |
| CL1 | C10 | C09 | H2 | 0.1° | 0.0° |
| C10 | C12 | C17 | C13 | 179.6° | 179.7° |
| C10 | C12 | C13 | F14 | 154.2° | 60.0° |
| C10 | C12 | C13 | F15 | 47.9° | 60.0° |
| C10 | C12 | C13 | F16 | 62.0° | 180.0° |
| C12 | C10 | C09 | H2 | 180.0° | 180.0° |
| C10 | C12 | C17 | H3 | 179.6° | 179.7° |
| C02 | O07 | C05 | O06 | 179.8° | 180.0° |
| O07 | C05 | N04 | H4 | 179.4° | 179.8° |
| O06 | C05 | N04 | H4 | 0.6° | 0.1° |
| C17 | C12 | C13 | F14 | 26.1° | 120.3° |
| C17 | C12 | C13 | F15 | 132.5° | 119.7° |
| C17 | C12 | C13 | F16 | 117.6° | 0.3° |
| C12 | C13 | F14 | F15 | 145.7° | 120.0° |
| C12 | C13 | F14 | F16 | 108.8° | 120.0° |
| C12 | C13 | F15 | F16 | 110.2° | 120.0° |
| C13 | C12 | C17 | H3 | 0.0° | 0.1° |
| F14 | C13 | F15 | F16 | 143.0° | 120.0° |
| H1 | C08 | C09 | H2 | 0.3° | 0.0° |
