U8M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | C4 | sing | 1.38Å | 1.33Å | |
| C4 | N1 | doub | 1.32Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| N1 | C3 | sing | 1.33Å | 1.36Å | Aromatic |
| N2 | N3 | doub | 1.29Å | 1.26Å | |
| N2 | C5 | sing | 1.36Å | 1.44Å | |
| N3 | C6 | sing | 1.37Å | 1.45Å | |
| C5 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | N4 | sing | 1.39Å | 1.37Å | |
| C3 | C2 | doub | 1.39Å | 1.37Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| F1 | C11 | sing | 1.35Å | 1.35Å | |
| C11 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | F2 | sing | 1.35Å | 1.35Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| N4 | H6 | sing | 0.97Å | 1.00Å | |
| N4 | H7 | sing | 0.97Å | 1.00Å | |
| N5 | H9 | sing | 0.97Å | 1.00Å | |
| N5 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C4 | N1 | 120.4° | 119.8° |
| N5 | C4 | C5 | 119.9° | 119.8° |
| C4 | N5 | H9 | 109.5° | 120.0° |
| C4 | N5 | H8 | 109.5° | 120.1° |
| N1 | C4 | C5 | 119.7° | 120.4° |
| C4 | N1 | C3 | 120.1° | 121.7° |
| C4 | C5 | N2 | 124.4° | 120.5° |
| C4 | C5 | C1 | 118.8° | 118.9° |
| N1 | C3 | N4 | 118.9° | 119.5° |
| N1 | C3 | C2 | 122.5° | 121.1° |
| N3 | N2 | C5 | 112.1° | 119.9° |
| N2 | N3 | C6 | 115.9° | 120.0° |
| N2 | C5 | C1 | 116.7° | 120.6° |
| N3 | C6 | C7 | 123.5° | 120.2° |
| N3 | C6 | C11 | 118.9° | 120.1° |
| C5 | C1 | C2 | 120.7° | 118.5° |
| C5 | C1 | H1 | 119.7° | 120.7° |
| N4 | C3 | C2 | 118.6° | 119.5° |
| C3 | N4 | H6 | 109.5° | 120.0° |
| C3 | N4 | H7 | 109.5° | 120.0° |
| C3 | C2 | C1 | 118.3° | 119.4° |
| C3 | C2 | H2 | 120.8° | 120.3° |
| C7 | C6 | C11 | 117.6° | 119.7° |
| C6 | C7 | C8 | 120.8° | 119.9° |
| C6 | C7 | H3 | 119.6° | 120.1° |
| C6 | C11 | F1 | 120.0° | 120.1° |
| C6 | C11 | C10 | 120.8° | 119.7° |
| C2 | C1 | H1 | 119.6° | 120.8° |
| C1 | C2 | H2 | 120.9° | 120.3° |
| C7 | C8 | C9 | 120.7° | 120.3° |
| C8 | C7 | H3 | 119.6° | 120.0° |
| C7 | C8 | H4 | 119.7° | 119.9° |
| F1 | C11 | C10 | 119.2° | 120.2° |
| C11 | C10 | C9 | 121.7° | 120.1° |
| C11 | C10 | F2 | 117.1° | 119.9° |
| C8 | C9 | C10 | 118.3° | 120.3° |
| C9 | C8 | H4 | 119.6° | 119.9° |
| C8 | C9 | H5 | 120.9° | 119.9° |
| C9 | C10 | F2 | 121.2° | 120.0° |
| C10 | C9 | H5 | 120.9° | 119.8° |
| H6 | N4 | H7 | 109.4° | 120.0° |
| H9 | N5 | H8 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C4 | N1 | C5 | 179.1° | 179.9° |
| N5 | C4 | N1 | C3 | 179.5° | 180.0° |
| N5 | C4 | C5 | N2 | 2.9° | 0.0° |
| N5 | C4 | C5 | C1 | 179.6° | 180.0° |
| C4 | N5 | H9 | H8 | 120.0° | 179.9° |
| N1 | C4 | C5 | N2 | 178.1° | 179.9° |
| N1 | C4 | C5 | C1 | 0.5° | 0.1° |
| C4 | N1 | C3 | N4 | 179.3° | 179.9° |
| C4 | N1 | C3 | C2 | 0.3° | 0.0° |
| N1 | C4 | N5 | H9 | 0.0° | 0.0° |
| N1 | C4 | N5 | H8 | 120.0° | 179.9° |
| C5 | C4 | N1 | C3 | 0.4° | 0.1° |
| C4 | C5 | N2 | N3 | 84.9° | 145.2° |
| C4 | C5 | N2 | C1 | 177.6° | 179.9° |
| C4 | C5 | C1 | C2 | 0.4° | 0.1° |
| C4 | C5 | C1 | H1 | 179.5° | 180.0° |
| C5 | C4 | N5 | H9 | 179.1° | 179.9° |
| C5 | C4 | N5 | H8 | 59.1° | 0.0° |
| N1 | C3 | N4 | C2 | 179.0° | 179.9° |
| N1 | C3 | C2 | C1 | 0.2° | 0.1° |
| N1 | C3 | C2 | H2 | 179.8° | 180.0° |
| N1 | C3 | N4 | H6 | 0.0° | 0.0° |
| N1 | C3 | N4 | H7 | 120.0° | 179.9° |
| N3 | N2 | C5 | C1 | 92.7° | 34.8° |
| N2 | N3 | C6 | C7 | 84.7° | 35.7° |
| N2 | N3 | C6 | C11 | 94.8° | 144.7° |
| C5 | N2 | N3 | C6 | 66.0° | 15.3° |
| N2 | C5 | C1 | C2 | 178.2° | 180.0° |
| N2 | C5 | C1 | H1 | 1.8° | 0.1° |
| N3 | C6 | C7 | C11 | 179.6° | 179.6° |
| N3 | C6 | C7 | C8 | 178.8° | 180.0° |
| N3 | C6 | C11 | F1 | 0.9° | 0.1° |
| N3 | C6 | C11 | C10 | 179.0° | 179.7° |
| N3 | C6 | C7 | H3 | 1.3° | 0.0° |
| C5 | C1 | C2 | C3 | 0.3° | 0.0° |
| C5 | C1 | C2 | H1 | 180.0° | 179.9° |
| C5 | C1 | C2 | H2 | 179.7° | 179.9° |
| N4 | C3 | C2 | C1 | 179.2° | 180.0° |
| N4 | C3 | C2 | H2 | 0.8° | 0.1° |
| C3 | N4 | H6 | H7 | 120.0° | 179.9° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | H1 | 179.7° | 179.9° |
| C2 | C3 | N4 | H6 | 179.0° | 179.9° |
| C2 | C3 | N4 | H7 | 61.0° | 0.0° |
| C6 | C7 | C8 | H3 | 180.0° | 180.0° |
| C7 | C6 | C11 | F1 | 179.6° | 179.7° |
| C7 | C6 | C11 | C10 | 0.6° | 0.6° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C6 | C7 | C8 | H4 | 179.8° | 180.0° |
| C11 | C6 | C7 | C8 | 0.8° | 0.3° |
| C6 | C11 | F1 | C10 | 179.9° | 179.6° |
| C6 | C11 | C10 | C9 | 0.3° | 0.6° |
| C6 | C11 | C10 | F2 | 179.2° | 179.6° |
| C11 | C6 | C7 | H3 | 179.2° | 179.7° |
| C7 | C8 | C9 | H4 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.7° | 0.1° |
| C7 | C8 | C9 | H5 | 179.3° | 180.0° |
| F1 | C11 | C10 | C9 | 179.6° | 179.7° |
| F1 | C11 | C10 | F2 | 1.0° | 0.0° |
| C11 | C10 | C9 | C8 | 0.9° | 0.3° |
| C11 | C10 | C9 | F2 | 179.4° | 179.8° |
| C11 | C10 | C9 | H5 | 179.1° | 179.7° |
| C8 | C9 | C10 | H5 | 180.0° | 180.0° |
| C8 | C9 | C10 | F2 | 178.5° | 180.0° |
| C9 | C8 | C7 | H3 | 179.8° | 180.0° |
| C10 | C9 | C8 | H4 | 179.3° | 180.0° |
| F2 | C10 | C9 | H5 | 1.5° | 0.1° |
| H3 | C7 | C8 | H4 | 0.2° | 0.0° |
| H4 | C8 | C9 | H5 | 0.7° | 0.1° |
| H1 | C1 | C2 | H2 | 0.3° | 0.0° |
