XN9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C1 | sing | 1.35Å | 1.35Å | |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.42Å | Aromatic |
| C3 | O | sing | 1.36Å | 1.37Å | |
| C4 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | N1 | sing | 1.46Å | 1.48Å | |
| N1 | C8 | sing | 1.39Å | 1.43Å | |
| C8 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| C8 | C12 | sing | 1.40Å | 1.44Å | Aromatic |
| N2 | C9 | sing | 1.32Å | 1.35Å | Aromatic |
| N5 | N4 | sing | 1.29Å | 1.41Å | Aromatic |
| N5 | C13 | doub | 1.32Å | 1.33Å | Aromatic |
| N4 | C14 | doub | 1.31Å | 1.36Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.48Å | 1.50Å | |
| C13 | N3 | sing | 1.37Å | 1.36Å | Aromatic |
| C12 | C11 | doub | 1.40Å | 1.41Å | Aromatic |
| C14 | N3 | sing | 1.36Å | 1.31Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| O | H9 | sing | 0.97Å | 0.95Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C1 | C6 | 116.4° | 120.0° |
| F | C1 | C2 | 121.9° | 120.0° |
| C6 | C1 | C2 | 121.7° | 120.0° |
| C1 | C6 | C5 | 118.6° | 120.1° |
| C1 | C6 | H4 | 120.7° | 120.0° |
| C1 | C2 | C3 | 119.1° | 119.9° |
| C1 | C2 | H8 | 120.4° | 120.0° |
| C6 | C5 | C4 | 121.8° | 120.1° |
| C6 | C5 | H3 | 119.1° | 120.0° |
| C5 | C6 | H4 | 120.7° | 120.0° |
| C2 | C3 | C4 | 119.0° | 119.9° |
| C2 | C3 | O | 121.1° | 120.0° |
| C3 | C2 | H8 | 120.4° | 120.1° |
| C5 | C4 | C3 | 119.7° | 120.0° |
| C5 | C4 | C7 | 116.7° | 120.0° |
| C4 | C5 | H3 | 119.1° | 120.0° |
| C4 | C3 | O | 119.9° | 120.0° |
| C3 | C4 | C7 | 123.6° | 120.0° |
| C3 | O | H9 | 109.5° | 114.0° |
| C4 | C7 | N1 | 110.0° | 109.5° |
| C4 | C7 | H5 | 109.3° | 109.5° |
| C4 | C7 | H6 | 109.3° | 109.5° |
| C7 | N1 | C8 | 125.0° | 120.0° |
| C7 | N1 | H1 | 105.4° | 120.0° |
| N1 | C7 | H5 | 109.3° | 109.5° |
| N1 | C7 | H6 | 109.3° | 109.5° |
| N1 | C8 | N2 | 123.3° | 119.8° |
| N1 | C8 | C12 | 118.8° | 119.8° |
| C8 | N1 | H1 | 105.5° | 120.0° |
| N2 | C8 | C12 | 117.9° | 120.4° |
| C8 | N2 | C9 | 122.1° | 121.7° |
| C8 | C12 | C13 | 121.2° | 120.6° |
| C8 | C12 | C11 | 120.1° | 118.8° |
| N2 | C9 | C10 | 122.4° | 121.1° |
| N2 | C9 | H10 | 118.8° | 119.4° |
| N4 | N5 | C13 | 106.3° | 109.7° |
| N5 | N4 | C14 | 106.8° | 110.1° |
| N5 | C13 | C12 | 124.1° | 126.5° |
| N5 | C13 | N3 | 109.3° | 107.0° |
| N4 | C14 | N3 | 108.8° | 107.5° |
| N4 | C14 | H12 | 125.6° | 126.2° |
| C9 | C10 | C11 | 118.3° | 119.5° |
| C9 | C10 | H7 | 120.9° | 120.3° |
| C10 | C9 | H10 | 118.8° | 119.4° |
| C12 | C13 | N3 | 126.5° | 126.5° |
| C13 | C12 | C11 | 118.7° | 120.6° |
| C13 | N3 | C14 | 108.8° | 105.8° |
| C13 | N3 | H2 | 125.6° | 127.1° |
| C12 | C11 | C10 | 119.3° | 118.3° |
| C12 | C11 | H11 | 120.3° | 120.8° |
| C14 | N3 | H2 | 125.6° | 127.1° |
| N3 | C14 | H12 | 125.6° | 126.3° |
| C11 | C10 | H7 | 120.9° | 120.2° |
| C10 | C11 | H11 | 120.4° | 120.8° |
| H5 | C7 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C1 | C6 | C2 | 179.1° | 180.0° |
| F | C1 | C6 | C5 | 178.7° | 180.0° |
| F | C1 | C2 | C3 | 179.2° | 179.7° |
| F | C1 | C6 | H4 | 1.4° | 0.1° |
| F | C1 | C2 | H8 | 0.8° | 0.0° |
| C1 | C6 | C5 | H4 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 0.2° | 0.2° |
| C1 | C6 | C5 | C4 | 0.5° | 0.1° |
| C1 | C6 | C5 | H3 | 179.5° | 180.0° |
| C6 | C1 | C2 | H8 | 179.8° | 179.9° |
| C2 | C1 | C6 | C5 | 0.4° | 0.0° |
| C1 | C2 | C3 | H8 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.8° | 0.5° |
| C1 | C2 | C3 | O | 179.0° | 180.0° |
| C2 | C1 | C6 | H4 | 179.6° | 180.0° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.0° | 0.2° |
| C6 | C5 | C4 | C7 | 179.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.7° | 0.5° |
| C2 | C3 | C4 | O | 179.7° | 179.5° |
| C2 | C3 | C4 | C7 | 179.5° | 179.7° |
| C2 | C3 | O | H9 | 180.0° | 90.0° |
| C5 | C4 | C3 | C7 | 178.9° | 179.8° |
| C5 | C4 | C3 | O | 179.1° | 180.0° |
| C5 | C4 | C7 | N1 | 89.4° | 100.0° |
| C4 | C5 | C6 | H4 | 179.5° | 180.0° |
| C5 | C4 | C7 | H5 | 150.5° | 140.0° |
| C5 | C4 | C7 | H6 | 30.7° | 20.0° |
| C3 | C4 | C7 | N1 | 89.5° | 80.2° |
| C3 | C4 | C5 | H3 | 180.0° | 179.8° |
| C3 | C4 | C7 | H5 | 30.6° | 39.8° |
| C3 | C4 | C7 | H6 | 150.4° | 159.8° |
| C4 | C3 | C2 | H8 | 179.2° | 179.8° |
| C4 | C3 | O | H9 | 0.2° | 89.5° |
| O | C3 | C4 | C7 | 0.2° | 0.2° |
| O | C3 | C2 | H8 | 1.0° | 0.3° |
| C4 | C7 | N1 | H5 | 120.1° | 120.0° |
| C4 | C7 | N1 | H6 | 120.1° | 120.0° |
| C4 | C7 | N1 | C8 | 101.4° | 179.9° |
| C4 | C7 | N1 | H1 | 136.4° | 0.3° |
| C7 | C4 | C5 | H3 | 1.0° | 0.0° |
| C4 | C7 | H5 | H6 | 119.7° | 120.0° |
| C7 | N1 | C8 | H1 | 122.1° | 179.7° |
| C7 | N1 | C8 | N2 | 14.6° | 0.3° |
| C7 | N1 | C8 | C12 | 165.4° | 179.4° |
| N1 | C7 | H5 | H6 | 119.7° | 120.0° |
| N1 | C8 | N2 | C12 | 180.0° | 179.7° |
| N1 | C8 | N2 | C9 | 179.6° | 180.0° |
| N1 | C8 | C12 | C13 | 1.9° | 0.0° |
| N1 | C8 | C12 | C11 | 180.0° | 180.0° |
| C8 | N1 | C7 | H5 | 18.6° | 60.0° |
| C8 | N1 | C7 | H6 | 138.5° | 60.0° |
| C8 | N2 | C9 | C10 | 0.2° | 0.0° |
| N2 | C8 | C12 | C13 | 178.1° | 179.8° |
| N2 | C8 | C12 | C11 | 0.0° | 0.3° |
| N2 | C8 | N1 | H1 | 136.7° | 180.0° |
| C8 | N2 | C9 | H10 | 179.7° | 180.0° |
| C12 | C8 | N2 | C9 | 0.3° | 0.3° |
| C8 | C12 | C13 | N5 | 10.5° | 0.0° |
| C8 | C12 | C13 | C11 | 178.1° | 179.9° |
| C8 | C12 | C13 | N3 | 166.2° | 180.0° |
| C8 | C12 | C11 | C10 | 0.4° | 0.0° |
| C12 | C8 | N1 | H1 | 43.3° | 0.3° |
| C8 | C12 | C11 | H11 | 179.5° | 179.9° |
| N2 | C9 | C10 | H10 | 180.0° | 180.0° |
| N2 | C9 | C10 | C11 | 0.2° | 0.3° |
| N2 | C9 | C10 | H7 | 179.7° | 180.0° |
| N4 | N5 | C13 | C12 | 178.5° | 179.8° |
| N4 | N5 | C13 | N3 | 1.3° | 0.1° |
| N5 | N4 | C14 | N3 | 0.2° | 0.1° |
| N5 | N4 | C14 | H12 | 179.8° | 179.8° |
| C13 | N5 | N4 | C14 | 0.9° | 0.0° |
| N5 | C13 | C12 | N3 | 176.7° | 179.9° |
| N5 | C13 | C12 | C11 | 171.3° | 179.9° |
| N5 | C13 | N3 | C14 | 1.3° | 0.2° |
| N5 | C13 | N3 | H2 | 178.8° | 180.0° |
| N4 | C14 | N3 | C13 | 0.6° | 0.2° |
| N4 | C14 | N3 | H12 | 180.0° | 179.9° |
| N4 | C14 | N3 | H2 | 179.4° | 180.0° |
| C9 | C10 | C11 | C12 | 0.6° | 0.3° |
| C9 | C10 | C11 | H7 | 180.0° | 179.7° |
| C9 | C10 | C11 | H11 | 179.4° | 179.8° |
| C12 | C13 | N3 | C14 | 178.3° | 179.8° |
| C13 | C12 | C11 | C10 | 178.6° | 179.9° |
| C12 | C13 | N3 | H2 | 1.7° | 0.1° |
| C13 | C12 | C11 | H11 | 1.4° | 0.0° |
| N3 | C13 | C12 | C11 | 12.0° | 0.0° |
| C13 | N3 | C14 | H2 | 180.0° | 179.8° |
| C13 | N3 | C14 | H12 | 179.4° | 179.7° |
| C12 | C11 | C10 | H11 | 180.0° | 179.9° |
| C12 | C11 | C10 | H7 | 179.4° | 180.0° |
| C11 | C10 | C9 | H10 | 179.8° | 179.7° |
| H1 | N1 | C7 | H5 | 103.5° | 119.7° |
| H1 | N1 | C7 | H6 | 16.3° | 120.3° |
| H2 | N3 | C14 | H12 | 0.6° | 0.1° |
| H3 | C5 | C6 | H4 | 0.5° | 0.1° |
| H7 | C10 | C9 | H10 | 0.2° | 0.1° |
| H7 | C10 | C11 | H11 | 0.6° | 0.1° |
