U12
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F3 | C10 | sing | 1.40Å | 1.32Å | |
| C10 | F1 | sing | 1.40Å | 1.32Å | |
| C10 | F2 | sing | 1.40Å | 1.32Å | |
| C10 | C8 | sing | 1.51Å | 1.50Å | |
| C8 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C4 | N6 | sing | 1.37Å | 1.36Å | |
| N6 | N3 | doub | 1.29Å | 1.24Å | |
| N3 | C1 | sing | 1.35Å | 1.37Å | |
| C1 | C3 | sing | 1.49Å | 1.38Å | |
| C1 | C2 | doub | 1.39Å | 1.47Å | |
| C3 | N5 | doub | 1.30Å | 1.36Å | |
| C3 | N4 | sing | 1.37Å | 1.36Å | |
| N5 | HN52 | sing | 0.97Å | 1.00Å | |
| N4 | N1 | doub | 1.28Å | 1.41Å | |
| N1 | C2 | sing | 1.35Å | 1.37Å | |
| C2 | N2 | sing | 1.38Å | 1.36Å | |
| N2 | HN21 | sing | 0.97Å | 1.00Å | |
| N2 | HN22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F3 | C10 | F1 | 108.9° | 109.5° |
| F3 | C10 | F2 | 108.7° | 109.5° |
| F3 | C10 | C8 | 111.2° | 109.5° |
| F1 | C10 | F2 | 109.0° | 109.4° |
| F1 | C10 | C8 | 109.7° | 109.5° |
| F2 | C10 | C8 | 109.2° | 109.5° |
| C10 | C8 | C5 | 118.5° | 119.9° |
| C10 | C8 | C7 | 121.9° | 119.9° |
| C5 | C8 | C7 | 119.6° | 120.1° |
| C8 | C5 | C9 | 120.5° | 120.4° |
| C8 | C5 | H5 | 119.7° | 119.8° |
| C8 | C7 | C4 | 119.7° | 119.8° |
| C8 | C7 | H7 | 120.2° | 120.1° |
| C9 | C5 | H5 | 119.7° | 119.8° |
| C5 | C9 | C6 | 119.8° | 120.2° |
| C5 | C9 | H9 | 120.1° | 119.9° |
| C6 | C9 | H9 | 120.1° | 119.9° |
| C9 | C6 | C4 | 120.1° | 119.8° |
| C9 | C6 | H6 | 120.0° | 120.1° |
| C4 | C6 | H6 | 120.0° | 120.1° |
| C6 | C4 | C7 | 120.3° | 119.7° |
| C6 | C4 | N6 | 116.8° | 120.1° |
| C4 | C7 | H7 | 120.2° | 120.1° |
| C7 | C4 | N6 | 122.9° | 120.2° |
| C4 | N6 | N3 | 124.9° | 120.1° |
| N6 | N3 | C1 | 116.8° | 120.1° |
| N3 | C1 | C3 | 127.9° | 128.0° |
| N3 | C1 | C2 | 128.6° | 127.9° |
| C3 | C1 | C2 | 103.5° | 104.2° |
| C1 | C3 | N5 | 127.3° | 127.4° |
| C1 | C3 | N4 | 110.7° | 105.2° |
| C1 | C2 | N1 | 110.0° | 107.9° |
| C1 | C2 | N2 | 123.2° | 126.0° |
| N5 | C3 | N4 | 122.0° | 127.4° |
| C3 | N5 | HN52 | 109.5° | 120.0° |
| C3 | N4 | N1 | 110.3° | 110.2° |
| N4 | N1 | C2 | 105.4° | 112.5° |
| N1 | C2 | N2 | 126.7° | 126.1° |
| C2 | N2 | HN21 | 111.1° | 120.0° |
| C2 | N2 | HN22 | 124.5° | 120.0° |
| HN21 | N2 | HN22 | 124.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F3 | C10 | F1 | F2 | 118.5° | 120.0° |
| F3 | C10 | F1 | C8 | 122.0° | 120.1° |
| F3 | C10 | F2 | C8 | 121.6° | 120.0° |
| F3 | C10 | C8 | C5 | 171.1° | 120.0° |
| F3 | C10 | C8 | C7 | 8.8° | 60.2° |
| F1 | C10 | F2 | C8 | 119.8° | 120.0° |
| F1 | C10 | C8 | C5 | 68.3° | 0.0° |
| F1 | C10 | C8 | C7 | 111.7° | 179.7° |
| F2 | C10 | C8 | C5 | 51.1° | 120.0° |
| F2 | C10 | C8 | C7 | 128.9° | 59.8° |
| C10 | C8 | C5 | C7 | 180.0° | 179.8° |
| C10 | C8 | C5 | C9 | 179.9° | 180.0° |
| C10 | C8 | C5 | H5 | 0.1° | 0.0° |
| C10 | C8 | C7 | C4 | 179.9° | 179.7° |
| C10 | C8 | C7 | H7 | 0.1° | 0.2° |
| C8 | C5 | C9 | H5 | 180.0° | 179.9° |
| C8 | C5 | C9 | C6 | 0.0° | 0.0° |
| C8 | C5 | C9 | H9 | 180.0° | 180.0° |
| C5 | C8 | C7 | C4 | 0.1° | 0.6° |
| C5 | C8 | C7 | H7 | 179.9° | 180.0° |
| C7 | C8 | C5 | C9 | 0.1° | 0.3° |
| C7 | C8 | C5 | H5 | 179.9° | 179.8° |
| C8 | C7 | C4 | C6 | 0.3° | 0.6° |
| C8 | C7 | C4 | H7 | 180.0° | 179.4° |
| C8 | C7 | C4 | N6 | 180.0° | 179.7° |
| C5 | C9 | C6 | H9 | 180.0° | 180.0° |
| C5 | C9 | C6 | C4 | 0.2° | 0.0° |
| C5 | C9 | C6 | H6 | 179.8° | 179.9° |
| H5 | C5 | C9 | C6 | 180.0° | 179.9° |
| H5 | C5 | C9 | H9 | 0.0° | 0.1° |
| C9 | C6 | C4 | H6 | 180.0° | 179.9° |
| C9 | C6 | C4 | C7 | 0.3° | 0.3° |
| C9 | C6 | C4 | N6 | 180.0° | 180.0° |
| H9 | C9 | C6 | C4 | 179.8° | 180.0° |
| H9 | C9 | C6 | H6 | 0.2° | 0.1° |
| C6 | C4 | C7 | N6 | 179.7° | 179.7° |
| C6 | C4 | C7 | H7 | 179.7° | 180.0° |
| C6 | C4 | N6 | N3 | 164.2° | 0.0° |
| H6 | C6 | C4 | C7 | 179.7° | 179.8° |
| H6 | C6 | C4 | N6 | 0.1° | 0.1° |
| C7 | C4 | N6 | N3 | 16.0° | 179.7° |
| H7 | C7 | C4 | N6 | 0.0° | 0.3° |
| C4 | N6 | N3 | C1 | 180.0° | 180.0° |
| N6 | N3 | C1 | C3 | 26.0° | 179.9° |
| N6 | N3 | C1 | C2 | 152.5° | 0.1° |
| N3 | C1 | C3 | C2 | 178.8° | 179.9° |
| N3 | C1 | C3 | N5 | 1.2° | 0.1° |
| N3 | C1 | C3 | N4 | 179.2° | 180.0° |
| N3 | C1 | C2 | N1 | 179.4° | 179.7° |
| N3 | C1 | C2 | N2 | 1.2° | 0.1° |
| C1 | C3 | N5 | N4 | 179.5° | 179.9° |
| C1 | C3 | N5 | HN52 | 92.3° | 180.0° |
| C1 | C3 | N4 | N1 | 1.1° | 0.4° |
| C3 | C1 | C2 | N1 | 1.8° | 0.2° |
| C3 | C1 | C2 | N2 | 180.0° | 180.0° |
| C2 | C1 | C3 | N5 | 180.0° | 180.0° |
| C2 | C1 | C3 | N4 | 0.4° | 0.1° |
| C1 | C2 | N1 | N4 | 2.4° | 0.5° |
| C1 | C2 | N1 | N2 | 178.1° | 179.7° |
| C1 | C2 | N2 | HN21 | 177.9° | 0.0° |
| C1 | C2 | N2 | HN22 | 2.2° | 179.7° |
| N5 | C3 | N4 | N1 | 178.5° | 179.7° |
| N4 | C3 | N5 | HN52 | 88.2° | 0.1° |
| C3 | N4 | N1 | C2 | 2.2° | 0.5° |
| N4 | N1 | C2 | N2 | 179.5° | 179.8° |
| N1 | C2 | N2 | HN21 | 0.0° | 179.7° |
| N1 | C2 | N2 | HN22 | 180.0° | 0.7° |
| C2 | N2 | HN21 | HN22 | 180.0° | 179.7° |
