U19
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F3 | C7 | sing | 1.40Å | 1.32Å | |
| C7 | F1 | sing | 1.40Å | 1.33Å | |
| C7 | F2 | sing | 1.40Å | 1.32Å | |
| C7 | C3 | sing | 1.51Å | 1.53Å | |
| C3 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C1 | N1 | sing | 1.37Å | 1.37Å | |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | N2 | doub | 1.29Å | 1.23Å | |
| N2 | C8 | sing | 1.35Å | 1.36Å | |
| C8 | C10 | doub | 1.39Å | 1.46Å | |
| C8 | C9 | sing | 1.49Å | 1.46Å | |
| C10 | N5 | sing | 1.38Å | 1.36Å | |
| C10 | N6 | sing | 1.36Å | 1.34Å | |
| N5 | HN51 | sing | 0.97Å | 1.00Å | |
| N5 | HN52 | sing | 0.97Å | 1.00Å | |
| N6 | N3 | doub | 1.28Å | 1.41Å | |
| N3 | C9 | sing | 1.37Å | 1.36Å | |
| C9 | N4 | doub | 1.30Å | 1.36Å | |
| N4 | HN42 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F3 | C7 | F1 | 110.2° | 109.4° |
| F3 | C7 | F2 | 106.7° | 109.5° |
| F3 | C7 | C3 | 115.8° | 109.4° |
| F1 | C7 | F2 | 104.8° | 109.5° |
| F1 | C7 | C3 | 111.0° | 109.5° |
| F2 | C7 | C3 | 107.7° | 109.5° |
| C7 | C3 | C6 | 121.8° | 120.1° |
| C7 | C3 | C1 | 119.9° | 120.1° |
| C6 | C3 | C1 | 118.2° | 119.8° |
| C3 | C6 | C2 | 120.8° | 120.2° |
| C3 | C6 | H6 | 119.6° | 119.9° |
| C3 | C1 | C4 | 121.6° | 119.7° |
| C3 | C1 | N1 | 118.8° | 120.2° |
| C2 | C6 | H6 | 119.6° | 119.9° |
| C6 | C2 | C5 | 120.3° | 120.4° |
| C6 | C2 | H2 | 119.9° | 119.8° |
| C5 | C2 | H2 | 119.8° | 119.8° |
| C2 | C5 | C4 | 120.3° | 120.2° |
| C2 | C5 | H5 | 119.8° | 120.0° |
| C4 | C1 | N1 | 119.6° | 120.2° |
| C1 | C4 | C5 | 118.8° | 119.8° |
| C1 | C4 | H4 | 120.6° | 120.1° |
| C1 | N1 | N2 | 117.9° | 120.0° |
| C5 | C4 | H4 | 120.6° | 120.1° |
| C4 | C5 | H5 | 119.9° | 119.9° |
| N1 | N2 | C8 | 123.4° | 120.0° |
| N2 | C8 | C10 | 130.2° | 127.9° |
| N2 | C8 | C9 | 127.2° | 127.9° |
| C10 | C8 | C9 | 102.5° | 104.2° |
| C8 | C10 | N5 | 124.6° | 126.0° |
| C8 | C10 | N6 | 109.8° | 107.9° |
| C8 | C9 | N3 | 110.2° | 105.2° |
| C8 | C9 | N4 | 122.1° | 127.4° |
| N5 | C10 | N6 | 125.6° | 126.0° |
| C10 | N5 | HN51 | 109.5° | 120.0° |
| C10 | N5 | HN52 | 109.4° | 120.0° |
| C10 | N6 | N3 | 109.9° | 112.5° |
| HN51 | N5 | HN52 | 109.5° | 120.1° |
| N6 | N3 | C9 | 107.5° | 110.2° |
| N3 | C9 | N4 | 127.6° | 127.4° |
| C9 | N4 | HN42 | 126.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F3 | C7 | F1 | F2 | 114.4° | 120.0° |
| F3 | C7 | F1 | C3 | 129.6° | 119.9° |
| F3 | C7 | F2 | C3 | 124.9° | 120.0° |
| F3 | C7 | C3 | C6 | 111.1° | 120.0° |
| F3 | C7 | C3 | C1 | 69.7° | 59.5° |
| F1 | C7 | F2 | C3 | 118.3° | 120.0° |
| F1 | C7 | C3 | C6 | 15.5° | 0.0° |
| F1 | C7 | C3 | C1 | 163.7° | 179.4° |
| F2 | C7 | C3 | C6 | 129.7° | 120.1° |
| F2 | C7 | C3 | C1 | 49.5° | 60.5° |
| C7 | C3 | C6 | C1 | 179.2° | 179.4° |
| C7 | C3 | C6 | C2 | 179.1° | 180.0° |
| C7 | C3 | C6 | H6 | 0.9° | 0.2° |
| C7 | C3 | C1 | C4 | 179.3° | 180.0° |
| C7 | C3 | C1 | N1 | 1.0° | 0.3° |
| C3 | C6 | C2 | H6 | 180.0° | 179.8° |
| C3 | C6 | C2 | C5 | 0.4° | 0.2° |
| C3 | C6 | C2 | H2 | 179.6° | 179.7° |
| C6 | C3 | C1 | C4 | 0.0° | 0.6° |
| C6 | C3 | C1 | N1 | 179.8° | 179.8° |
| C1 | C3 | C6 | C2 | 0.1° | 0.6° |
| C1 | C3 | C6 | H6 | 179.9° | 179.6° |
| C3 | C1 | C4 | N1 | 179.8° | 179.6° |
| C3 | C1 | C4 | C5 | 0.2° | 0.3° |
| C3 | C1 | C4 | H4 | 179.8° | 179.8° |
| C3 | C1 | N1 | N2 | 179.3° | 179.7° |
| C6 | C2 | C5 | H2 | 180.0° | 180.0° |
| C6 | C2 | C5 | C4 | 0.7° | 0.0° |
| C6 | C2 | C5 | H5 | 179.3° | 180.0° |
| H6 | C6 | C2 | C5 | 179.5° | 180.0° |
| H6 | C6 | C2 | H2 | 0.5° | 0.1° |
| C2 | C5 | C4 | C1 | 0.5° | 0.0° |
| C2 | C5 | C4 | H5 | 180.0° | 180.0° |
| C2 | C5 | C4 | H4 | 179.5° | 179.9° |
| H2 | C2 | C5 | C4 | 179.3° | 180.0° |
| H2 | C2 | C5 | H5 | 0.6° | 0.0° |
| C1 | C4 | C5 | H4 | 180.0° | 179.9° |
| C1 | C4 | C5 | H5 | 179.5° | 180.0° |
| C4 | C1 | N1 | N2 | 0.9° | 0.1° |
| N1 | C1 | C4 | C5 | 179.6° | 180.0° |
| N1 | C1 | C4 | H4 | 0.4° | 0.1° |
| C1 | N1 | N2 | C8 | 179.8° | 180.0° |
| H4 | C4 | C5 | H5 | 0.5° | 0.1° |
| N1 | N2 | C8 | C10 | 0.5° | 0.1° |
| N1 | N2 | C8 | C9 | 179.6° | 180.0° |
| N2 | C8 | C10 | C9 | 179.3° | 179.9° |
| N2 | C8 | C10 | N5 | 0.7° | 0.0° |
| N2 | C8 | C10 | N6 | 179.6° | 179.7° |
| N2 | C8 | C9 | N3 | 179.7° | 179.9° |
| N2 | C8 | C9 | N4 | 1.2° | 0.1° |
| C8 | C10 | N5 | N6 | 179.6° | 179.6° |
| C8 | C10 | N5 | HN51 | 148.3° | 0.1° |
| C8 | C10 | N5 | HN52 | 91.7° | 179.8° |
| C8 | C10 | N6 | N3 | 0.1° | 0.5° |
| C10 | C8 | C9 | N3 | 0.4° | 0.0° |
| C10 | C8 | C9 | N4 | 179.5° | 180.0° |
| C9 | C8 | C10 | N5 | 180.0° | 180.0° |
| C9 | C8 | C10 | N6 | 0.3° | 0.3° |
| C8 | C9 | N3 | N6 | 0.3° | 0.3° |
| C8 | C9 | N3 | N4 | 179.1° | 180.0° |
| C8 | C9 | N4 | HN42 | 179.5° | 180.0° |
| C10 | N5 | HN51 | HN52 | 120.0° | 179.7° |
| N5 | C10 | N6 | N3 | 179.8° | 179.8° |
| N6 | C10 | N5 | HN51 | 31.3° | 179.7° |
| N6 | C10 | N5 | HN52 | 88.7° | 0.6° |
| C10 | N6 | N3 | C9 | 0.1° | 0.5° |
| N6 | N3 | C9 | N4 | 179.4° | 179.7° |
| N3 | C9 | N4 | HN42 | 0.6° | 0.1° |
