YXF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N13 | C12 | sing | 1.40Å | 1.44Å | |
| C2 | C3 | sing | 1.51Å | 1.48Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| N4 | C3 | doub | 1.31Å | 1.34Å | Aromatic |
| N4 | N5 | sing | 1.40Å | 1.35Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C15 | sing | 1.39Å | 1.37Å | Aromatic |
| C9 | N5 | sing | 1.40Å | 1.43Å | |
| N5 | C6 | sing | 1.35Å | 1.38Å | Aromatic |
| C8 | C6 | doub | 1.35Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.47Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| N13 | H14 | sing | 0.97Å | 1.00Å | |
| N13 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N13 | C12 | C11 | 123.3° | 120.0° |
| N13 | C12 | C14 | 121.3° | 120.0° |
| C12 | N13 | H14 | 109.5° | 120.0° |
| C12 | N13 | H15 | 109.4° | 120.0° |
| C3 | C2 | C1 | 110.0° | 109.5° |
| C2 | C3 | N4 | 120.7° | 125.9° |
| C2 | C3 | C8 | 127.8° | 125.9° |
| C3 | C2 | H9 | 109.4° | 109.5° |
| C3 | C2 | H10 | 109.4° | 109.5° |
| C1 | C2 | H9 | 109.3° | 109.4° |
| C1 | C2 | H10 | 109.3° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.4° |
| C12 | C11 | C10 | 121.6° | 120.0° |
| C11 | C12 | C14 | 115.4° | 120.0° |
| C12 | C11 | H3 | 119.2° | 120.0° |
| C11 | C10 | C9 | 122.1° | 120.0° |
| C10 | C11 | H3 | 119.2° | 120.0° |
| C11 | C10 | H4 | 119.0° | 120.0° |
| C12 | C14 | C15 | 123.3° | 120.0° |
| C12 | C14 | H2 | 118.3° | 120.0° |
| C3 | N4 | N5 | 105.0° | 108.2° |
| N4 | C3 | C8 | 111.5° | 108.2° |
| N4 | N5 | C9 | 116.2° | 126.0° |
| N4 | N5 | C6 | 112.2° | 107.9° |
| C10 | C9 | C15 | 116.6° | 120.0° |
| C10 | C9 | N5 | 121.8° | 120.0° |
| C9 | C10 | H4 | 119.0° | 120.0° |
| C3 | C8 | C6 | 104.9° | 107.9° |
| C3 | C8 | H5 | 127.6° | 126.0° |
| C14 | C15 | C9 | 120.8° | 120.0° |
| C14 | C15 | H1 | 119.6° | 120.0° |
| C15 | C14 | H2 | 118.3° | 120.0° |
| C15 | C9 | N5 | 121.5° | 120.0° |
| C9 | C15 | H1 | 119.6° | 120.0° |
| C9 | N5 | C6 | 130.4° | 126.1° |
| N5 | C6 | C8 | 106.4° | 107.8° |
| N5 | C6 | C7 | 125.2° | 126.1° |
| C8 | C6 | C7 | 128.4° | 126.1° |
| C6 | C8 | H5 | 127.5° | 126.1° |
| C6 | C7 | H6 | 109.5° | 109.5° |
| C6 | C7 | H7 | 109.5° | 109.5° |
| C6 | C7 | H8 | 109.5° | 109.5° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H6 | C7 | H8 | 109.5° | 109.4° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H9 | C2 | H10 | 109.4° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.4° | 109.5° |
| H14 | N13 | H15 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N13 | C12 | C11 | C14 | 179.8° | 180.0° |
| N13 | C12 | C11 | C10 | 179.0° | 179.8° |
| N13 | C12 | C14 | C15 | 178.9° | 180.0° |
| N13 | C12 | C14 | H2 | 1.0° | 0.1° |
| N13 | C12 | C11 | H3 | 1.0° | 0.0° |
| C12 | N13 | H14 | H15 | 120.0° | 180.0° |
| C3 | C2 | C1 | H9 | 120.1° | 120.0° |
| C3 | C2 | C1 | H10 | 120.1° | 120.1° |
| C2 | C3 | N4 | C8 | 179.8° | 179.9° |
| C2 | C3 | N4 | N5 | 179.9° | 179.7° |
| C2 | C3 | C8 | C6 | 179.9° | 180.0° |
| C2 | C3 | C8 | H5 | 0.1° | 0.3° |
| C3 | C2 | H9 | H10 | 119.8° | 120.0° |
| C3 | C2 | C1 | H11 | 180.0° | 59.9° |
| C3 | C2 | C1 | H12 | 60.0° | 180.0° |
| C3 | C2 | C1 | H13 | 60.0° | 60.0° |
| C1 | C2 | C3 | N4 | 152.5° | 54.9° |
| C1 | C2 | C3 | C8 | 27.7° | 125.0° |
| C1 | C2 | H9 | H10 | 119.7° | 120.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H13 | 120.0° | 119.9° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C12 | C11 | C10 | H3 | 180.0° | 179.8° |
| C12 | C11 | C10 | C9 | 0.6° | 0.2° |
| C11 | C12 | C14 | C15 | 0.8° | 0.1° |
| C11 | C12 | C14 | H2 | 179.2° | 180.0° |
| C12 | C11 | C10 | H4 | 179.3° | 180.0° |
| C11 | C12 | N13 | H14 | 180.0° | 180.0° |
| C11 | C12 | N13 | H15 | 60.0° | 0.0° |
| C10 | C11 | C12 | C14 | 0.8° | 0.2° |
| C11 | C10 | C9 | H4 | 180.0° | 179.8° |
| C11 | C10 | C9 | C15 | 0.4° | 0.1° |
| C11 | C10 | C9 | N5 | 178.4° | 179.9° |
| C12 | C14 | C15 | H2 | 180.0° | 179.9° |
| C12 | C14 | C15 | C9 | 0.7° | 0.3° |
| C12 | C14 | C15 | H1 | 179.3° | 180.0° |
| C14 | C12 | C11 | H3 | 179.2° | 180.0° |
| C14 | C12 | N13 | H14 | 0.3° | 0.0° |
| C14 | C12 | N13 | H15 | 119.7° | 180.0° |
| C3 | N4 | N5 | C9 | 168.9° | 180.0° |
| C3 | N4 | N5 | C6 | 0.1° | 0.4° |
| N4 | C3 | C8 | C6 | 0.1° | 0.0° |
| N4 | C3 | C8 | H5 | 180.0° | 179.8° |
| N4 | C3 | C2 | H9 | 32.4° | 65.0° |
| N4 | C3 | C2 | H10 | 87.4° | 174.9° |
| N4 | N5 | C9 | C10 | 58.9° | 137.4° |
| N5 | N4 | C3 | C8 | 0.1° | 0.2° |
| N4 | N5 | C9 | C15 | 118.9° | 42.6° |
| N4 | N5 | C9 | C6 | 166.3° | 179.5° |
| N4 | N5 | C6 | C8 | 0.1° | 0.4° |
| N4 | N5 | C6 | C7 | 179.7° | 179.6° |
| C10 | C9 | C15 | C14 | 0.4° | 0.3° |
| C10 | C9 | C15 | N5 | 177.9° | 180.0° |
| C10 | C9 | N5 | C6 | 134.8° | 42.1° |
| C10 | C9 | C15 | H1 | 179.5° | 180.0° |
| C9 | C10 | C11 | H3 | 179.4° | 180.0° |
| C3 | C8 | C6 | N5 | 0.0° | 0.3° |
| C3 | C8 | C6 | H5 | 180.0° | 179.8° |
| C3 | C8 | C6 | C7 | 179.7° | 179.8° |
| C8 | C3 | C2 | H9 | 147.8° | 115.0° |
| C8 | C3 | C2 | H10 | 92.4° | 5.0° |
| C14 | C15 | C9 | H1 | 180.0° | 179.7° |
| C14 | C15 | C9 | N5 | 178.4° | 179.7° |
| C15 | C9 | N5 | C6 | 47.4° | 137.9° |
| C9 | C15 | C14 | H2 | 179.4° | 179.8° |
| C15 | C9 | C10 | H4 | 179.5° | 179.7° |
| C9 | N5 | C6 | C8 | 166.8° | 180.0° |
| C9 | N5 | C6 | C7 | 12.9° | 0.1° |
| N5 | C9 | C15 | H1 | 1.6° | 0.0° |
| N5 | C9 | C10 | H4 | 1.6° | 0.3° |
| N5 | C6 | C8 | C7 | 179.8° | 179.9° |
| N5 | C6 | C8 | H5 | 180.0° | 179.9° |
| N5 | C6 | C7 | H6 | 90.1° | 84.9° |
| N5 | C6 | C7 | H7 | 149.9° | 35.1° |
| N5 | C6 | C7 | H8 | 29.9° | 155.2° |
| C8 | C6 | C7 | H6 | 90.2° | 95.2° |
| C8 | C6 | C7 | H7 | 29.8° | 144.8° |
| C8 | C6 | C7 | H8 | 149.9° | 24.8° |
| C7 | C6 | C8 | H5 | 0.3° | 0.0° |
| C6 | C7 | H6 | H7 | 120.0° | 120.0° |
| C6 | C7 | H6 | H8 | 120.0° | 120.0° |
| C6 | C7 | H7 | H8 | 120.0° | 120.0° |
| H1 | C15 | C14 | H2 | 0.7° | 0.1° |
| H3 | C11 | C10 | H4 | 0.6° | 0.2° |
| H6 | C7 | H7 | H8 | 120.0° | 119.9° |
| H9 | C2 | C1 | H11 | 59.9° | 60.0° |
| H9 | C2 | C1 | H12 | 179.9° | 60.0° |
| H9 | C2 | C1 | H13 | 60.2° | NaN° |
| H10 | C2 | C1 | H11 | 59.9° | 180.0° |
| H10 | C2 | C1 | H12 | 60.1° | 60.0° |
| H10 | C2 | C1 | H13 | 179.9° | 60.0° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
