50C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F12 | C11 | sing | 1.35Å | 1.35Å | |
| C10 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C09 | C08 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C08 | C07 | sing | 1.48Å | 1.45Å | |
| C01 | C02 | sing | 1.51Å | 1.45Å | |
| C02 | C07 | sing | 1.41Å | 1.44Å | Aromatic |
| C02 | C03 | doub | 1.36Å | 1.42Å | Aromatic |
| C07 | N06 | doub | 1.32Å | 1.36Å | Aromatic |
| N06 | N05 | sing | 1.40Å | 1.33Å | Aromatic |
| C03 | N04 | sing | 1.39Å | 1.37Å | |
| C03 | N05 | sing | 1.36Å | 1.41Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| N04 | H6 | sing | 0.97Å | 1.00Å | |
| N04 | H7 | sing | 0.97Å | 1.00Å | |
| N05 | H8 | sing | 0.97Å | 1.00Å | |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F12 | C11 | C10 | 119.6° | 119.9° |
| F12 | C11 | C13 | 119.7° | 119.9° |
| C11 | C10 | C09 | 119.8° | 120.1° |
| C10 | C11 | C13 | 120.7° | 120.1° |
| C11 | C10 | H1 | 120.1° | 119.9° |
| C10 | C09 | C08 | 120.1° | 119.9° |
| C09 | C10 | H1 | 120.1° | 120.0° |
| C10 | C09 | H9 | 119.9° | 120.0° |
| C11 | C13 | C14 | 118.5° | 120.1° |
| C11 | C13 | H2 | 120.7° | 119.9° |
| C09 | C08 | C14 | 119.4° | 119.8° |
| C09 | C08 | C07 | 120.1° | 120.1° |
| C08 | C09 | H9 | 119.9° | 120.1° |
| C13 | C14 | C08 | 121.4° | 119.9° |
| C14 | C13 | H2 | 120.7° | 119.9° |
| C13 | C14 | H10 | 119.3° | 120.1° |
| C14 | C08 | C07 | 120.4° | 120.1° |
| C08 | C14 | H10 | 119.3° | 120.0° |
| C08 | C07 | C02 | 126.5° | 125.9° |
| C08 | C07 | N06 | 123.3° | 125.9° |
| C01 | C02 | C07 | 130.6° | 126.1° |
| C01 | C02 | C03 | 124.4° | 126.1° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C02 | C01 | H5 | 109.5° | 109.5° |
| C07 | C02 | C03 | 105.0° | 107.8° |
| C02 | C07 | N06 | 110.2° | 108.2° |
| C02 | C03 | N04 | 129.6° | 126.1° |
| C02 | C03 | N05 | 105.3° | 107.7° |
| C07 | N06 | N05 | 107.0° | 108.3° |
| N06 | N05 | C03 | 112.5° | 108.0° |
| N06 | N05 | H8 | 123.7° | 126.0° |
| N04 | C03 | N05 | 125.1° | 126.2° |
| C03 | N04 | H6 | 109.5° | 120.0° |
| C03 | N04 | H7 | 109.4° | 119.9° |
| C03 | N05 | H8 | 123.8° | 126.0° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H5 | 109.5° | 109.4° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H6 | N04 | H7 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F12 | C11 | C10 | C13 | 179.4° | 180.0° |
| F12 | C11 | C10 | C09 | 178.7° | 180.0° |
| F12 | C11 | C13 | C14 | 179.2° | 180.0° |
| F12 | C11 | C10 | H1 | 1.3° | 0.3° |
| F12 | C11 | C13 | H2 | 0.8° | 0.0° |
| C11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C11 | C10 | C09 | C08 | 0.5° | 0.0° |
| C10 | C11 | C13 | C14 | 0.2° | 0.0° |
| C10 | C11 | C13 | H2 | 179.8° | 180.0° |
| C11 | C10 | C09 | H9 | 179.5° | 180.0° |
| C09 | C10 | C11 | C13 | 0.7° | 0.0° |
| C10 | C09 | C08 | H9 | 180.0° | 180.0° |
| C10 | C09 | C08 | C14 | 0.3° | 0.0° |
| C10 | C09 | C08 | C07 | 177.6° | 180.0° |
| C11 | C13 | C14 | H2 | 180.0° | 179.9° |
| C11 | C13 | C14 | C08 | 0.6° | 0.1° |
| C13 | C11 | C10 | H1 | 179.3° | 179.7° |
| C11 | C13 | C14 | H10 | 179.4° | 179.9° |
| C09 | C08 | C14 | C13 | 0.8° | 0.0° |
| C09 | C08 | C14 | C07 | 177.3° | 180.0° |
| C09 | C08 | C07 | C02 | 54.2° | 35.0° |
| C09 | C08 | C07 | N06 | 127.6° | 145.2° |
| C08 | C09 | C10 | H1 | 179.5° | 179.7° |
| C09 | C08 | C14 | H10 | 179.2° | 179.9° |
| C13 | C14 | C08 | H10 | 180.0° | 179.9° |
| C13 | C14 | C08 | C07 | 178.1° | 180.0° |
| C14 | C08 | C07 | C02 | 123.1° | 145.0° |
| C14 | C08 | C07 | N06 | 55.1° | 34.8° |
| C08 | C14 | C13 | H2 | 179.4° | 180.0° |
| C14 | C08 | C09 | H9 | 179.7° | 180.0° |
| C08 | C07 | C02 | C01 | 0.9° | 0.1° |
| C08 | C07 | C02 | N06 | 178.4° | 179.8° |
| C08 | C07 | C02 | C03 | 178.5° | 179.8° |
| C08 | C07 | N06 | N05 | 178.4° | 179.8° |
| C07 | C08 | C09 | H9 | 2.4° | 0.0° |
| C07 | C08 | C14 | H10 | 1.9° | 0.1° |
| C01 | C02 | C07 | C03 | 179.4° | 179.7° |
| C01 | C02 | C07 | N06 | 179.3° | 179.9° |
| C01 | C02 | C03 | N04 | 1.6° | 0.0° |
| C01 | C02 | C03 | N05 | 179.2° | 179.9° |
| C02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C02 | C01 | H3 | H5 | 120.0° | 120.0° |
| C02 | C01 | H4 | H5 | 120.0° | 120.0° |
| C02 | C07 | N06 | N05 | 0.1° | 0.4° |
| C07 | C02 | C03 | N04 | 177.8° | 179.7° |
| C07 | C02 | C03 | N05 | 0.2° | 0.2° |
| C07 | C02 | C01 | H3 | 89.6° | 90.0° |
| C07 | C02 | C01 | H4 | 150.4° | 150.0° |
| C07 | C02 | C01 | H5 | 30.4° | 30.0° |
| C03 | C02 | C07 | N06 | 0.1° | 0.4° |
| C02 | C03 | N05 | N06 | 0.3° | 0.1° |
| C02 | C03 | N04 | N05 | 177.1° | 179.9° |
| C03 | C02 | C01 | H3 | 89.7° | 89.7° |
| C03 | C02 | C01 | H4 | 30.3° | 30.3° |
| C03 | C02 | C01 | H5 | 150.3° | 150.3° |
| C02 | C03 | N04 | H6 | 180.0° | 0.1° |
| C02 | C03 | N04 | H7 | 60.0° | 180.0° |
| C02 | C03 | N05 | H8 | 179.7° | 179.9° |
| C07 | N06 | N05 | C03 | 0.2° | 0.3° |
| C07 | N06 | N05 | H8 | 179.8° | 179.8° |
| N06 | N05 | C03 | N04 | 178.0° | 180.0° |
| N06 | N05 | C03 | H8 | 180.0° | 179.9° |
| C03 | N04 | H6 | H7 | 120.0° | 179.9° |
| N04 | C03 | N05 | H8 | 2.0° | 0.1° |
| N05 | C03 | N04 | H6 | 2.8° | 180.0° |
| N05 | C03 | N04 | H7 | 122.9° | 0.1° |
| H1 | C10 | C09 | H9 | 0.5° | 0.3° |
| H2 | C13 | C14 | H10 | 0.6° | 0.1° |
| H3 | C01 | H4 | H5 | 120.0° | 120.0° |
