YIF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| O1 | C8 | sing | 1.36Å | 1.36Å | |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C5 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C2 | sing | 1.47Å | 1.48Å | |
| O2 | C11 | sing | 1.43Å | 1.43Å | |
| C2 | C11 | sing | 1.53Å | 1.55Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C12 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | O3 | sing | 1.36Å | 1.36Å | |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| N1 | H7 | sing | 1.01Å | 1.00Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.08Å | 1.08Å | |
| O1 | H18 | sing | 0.97Å | 0.95Å | |
| C10 | H19 | sing | 1.08Å | 1.08Å | |
| O2 | H20 | sing | 0.97Å | 0.95Å | |
| C13 | H21 | sing | 1.08Å | 1.08Å | |
| O3 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | C8 | 119.8° | 120.0° |
| C7 | C6 | C5 | 121.6° | 120.1° |
| C7 | C6 | H9 | 119.2° | 120.0° |
| C6 | C7 | H17 | 120.1° | 120.0° |
| C7 | C8 | O1 | 120.3° | 120.1° |
| C7 | C8 | C9 | 119.7° | 119.9° |
| C8 | C7 | H17 | 120.1° | 120.0° |
| O1 | C8 | C9 | 120.1° | 120.0° |
| C8 | O1 | H18 | 109.5° | 114.0° |
| C6 | C5 | C4 | 121.3° | 120.0° |
| C6 | C5 | C10 | 117.6° | 120.1° |
| C5 | C6 | H9 | 119.2° | 119.9° |
| C8 | C9 | C10 | 119.8° | 119.9° |
| C8 | C9 | H12 | 120.1° | 120.0° |
| C4 | C5 | C10 | 121.1° | 120.0° |
| C5 | C4 | C3 | 112.6° | 109.4° |
| C5 | C4 | H15 | 108.7° | 109.5° |
| C5 | C4 | H16 | 108.7° | 109.4° |
| C5 | C10 | C9 | 121.5° | 120.1° |
| C5 | C10 | H19 | 119.2° | 120.0° |
| C10 | C9 | H12 | 120.1° | 120.0° |
| C9 | C10 | H19 | 119.2° | 120.0° |
| C4 | C3 | N1 | 111.9° | 109.5° |
| C4 | C3 | H10 | 108.8° | 109.6° |
| C4 | C3 | H11 | 108.8° | 109.5° |
| C3 | C4 | H15 | 108.7° | 109.5° |
| C3 | C4 | H16 | 108.7° | 109.5° |
| C3 | N1 | C2 | 116.2° | 111.1° |
| C3 | N1 | H7 | 107.8° | 111.0° |
| N1 | C3 | H10 | 108.9° | 109.5° |
| N1 | C3 | H11 | 108.9° | 109.4° |
| N1 | C2 | C11 | 113.2° | 109.5° |
| N1 | C2 | C1 | 109.4° | 109.5° |
| C2 | N1 | H7 | 107.8° | 111.0° |
| N1 | C2 | H14 | 107.5° | 109.4° |
| O2 | C11 | C2 | 110.8° | 109.5° |
| O2 | C11 | C12 | 112.2° | 109.5° |
| O2 | C11 | H13 | 108.3° | 109.5° |
| C11 | O2 | H20 | 109.5° | 114.0° |
| C11 | C2 | C1 | 112.9° | 109.5° |
| C2 | C11 | C12 | 111.2° | 109.5° |
| C2 | C11 | H13 | 106.8° | 109.5° |
| C11 | C2 | H14 | 106.7° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C1 | C2 | H14 | 106.8° | 109.5° |
| C11 | C12 | C17 | 121.3° | 120.0° |
| C11 | C12 | C13 | 120.5° | 119.9° |
| C12 | C11 | H13 | 107.2° | 109.4° |
| C17 | C12 | C13 | 118.2° | 120.1° |
| C12 | C17 | C16 | 121.2° | 120.0° |
| C12 | C17 | H1 | 119.4° | 120.0° |
| C12 | C13 | C14 | 121.1° | 120.1° |
| C12 | C13 | H21 | 119.5° | 120.0° |
| C17 | C16 | C15 | 119.6° | 119.9° |
| C16 | C17 | H1 | 119.4° | 120.0° |
| C17 | C16 | H2 | 120.2° | 120.0° |
| C13 | C14 | C15 | 119.8° | 119.9° |
| C13 | C14 | H3 | 120.1° | 120.0° |
| C14 | C13 | H21 | 119.4° | 120.0° |
| C16 | C15 | C14 | 120.2° | 119.9° |
| C16 | C15 | O3 | 119.9° | 120.1° |
| C15 | C16 | H2 | 120.2° | 120.1° |
| C14 | C15 | O3 | 120.0° | 120.0° |
| C15 | C14 | H3 | 120.1° | 120.1° |
| C15 | O3 | H22 | 109.5° | 114.1° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H4 | C1 | H6 | 109.5° | 109.4° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H10 | C3 | H11 | 109.5° | 109.4° |
| H15 | C4 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | C8 | H17 | 180.0° | 179.9° |
| C6 | C7 | C8 | O1 | 179.7° | 179.7° |
| C7 | C6 | C5 | H9 | 180.0° | 179.7° |
| C6 | C7 | C8 | C9 | 0.3° | 0.6° |
| C7 | C6 | C5 | C4 | 179.7° | 179.7° |
| C7 | C6 | C5 | C10 | 0.1° | 0.3° |
| C7 | C8 | O1 | C9 | 179.4° | 179.1° |
| C8 | C7 | C6 | C5 | 0.2° | 0.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.9° |
| C8 | C7 | C6 | H9 | 179.8° | 179.7° |
| C7 | C8 | C9 | H12 | 179.9° | 180.0° |
| C7 | C8 | O1 | H18 | 180.0° | 90.8° |
| O1 | C8 | C9 | C10 | 179.5° | 180.0° |
| O1 | C8 | C9 | H12 | 0.5° | 0.9° |
| O1 | C8 | C7 | H17 | 0.3° | 0.4° |
| C6 | C5 | C4 | C10 | 179.6° | 180.0° |
| C6 | C5 | C10 | C9 | 0.3° | 0.0° |
| C6 | C5 | C4 | C3 | 125.1° | 90.0° |
| C6 | C5 | C4 | H15 | 114.4° | 150.0° |
| C6 | C5 | C4 | H16 | 4.7° | 30.0° |
| C5 | C6 | C7 | H17 | 179.9° | 180.0° |
| C6 | C5 | C10 | H19 | 179.7° | 180.0° |
| C8 | C9 | C10 | C5 | 0.2° | 0.6° |
| C8 | C9 | C10 | H12 | 180.0° | 179.1° |
| C9 | C8 | C7 | H17 | 179.7° | 179.5° |
| C9 | C8 | O1 | H18 | 0.6° | 90.1° |
| C8 | C9 | C10 | H19 | 179.9° | 179.4° |
| C4 | C5 | C10 | C9 | 179.9° | 180.0° |
| C5 | C4 | C3 | H15 | 120.5° | 120.0° |
| C5 | C4 | C3 | H16 | 120.5° | 120.0° |
| C5 | C4 | C3 | N1 | 138.0° | 180.0° |
| C4 | C5 | C6 | H9 | 0.3° | 0.0° |
| C5 | C4 | C3 | H10 | 17.6° | 60.0° |
| C5 | C4 | C3 | H11 | 101.7° | 60.0° |
| C5 | C4 | H15 | H16 | 118.6° | 120.0° |
| C4 | C5 | C10 | H19 | 0.2° | 0.0° |
| C5 | C10 | C9 | H19 | 180.0° | 180.0° |
| C10 | C5 | C4 | C3 | 55.3° | 89.9° |
| C10 | C5 | C6 | H9 | 179.9° | 180.0° |
| C5 | C10 | C9 | H12 | 179.8° | 179.7° |
| C10 | C5 | C4 | H15 | 65.2° | 30.0° |
| C10 | C5 | C4 | H16 | 175.8° | 150.0° |
| C4 | C3 | N1 | H10 | 120.4° | 120.1° |
| C4 | C3 | N1 | H11 | 120.3° | 120.0° |
| C4 | C3 | N1 | C2 | 170.9° | 180.0° |
| C4 | C3 | N1 | H7 | 68.1° | 56.1° |
| C4 | C3 | H10 | H11 | 118.9° | 120.0° |
| C3 | C4 | H15 | H16 | 118.6° | 120.1° |
| C3 | N1 | C2 | H7 | 121.0° | 124.0° |
| C3 | N1 | C2 | C11 | 179.1° | 155.0° |
| C3 | N1 | C2 | C1 | 54.1° | 85.0° |
| N1 | C3 | H10 | H11 | 118.9° | 119.9° |
| C3 | N1 | C2 | H14 | 61.6° | 35.0° |
| N1 | C3 | C4 | H15 | 101.6° | 60.1° |
| N1 | C3 | C4 | H16 | 17.5° | 60.0° |
| N1 | C2 | C11 | O2 | 41.5° | 65.0° |
| N1 | C2 | C11 | C1 | 125.0° | 120.0° |
| N1 | C2 | C11 | H14 | 118.0° | 120.0° |
| N1 | C2 | C1 | H14 | 116.0° | 120.0° |
| N1 | C2 | C11 | C12 | 167.1° | 175.0° |
| N1 | C2 | C1 | H4 | 180.0° | 60.0° |
| N1 | C2 | C1 | H5 | 60.0° | 60.0° |
| N1 | C2 | C1 | H6 | 60.0° | 180.0° |
| C2 | N1 | C3 | H10 | 50.5° | 59.9° |
| C2 | N1 | C3 | H11 | 68.8° | 60.0° |
| N1 | C2 | C11 | H13 | 76.3° | 55.0° |
| O2 | C11 | C2 | C12 | 125.6° | 120.0° |
| O2 | C11 | C2 | H13 | 117.8° | 120.0° |
| O2 | C11 | C2 | C1 | 83.5° | 55.0° |
| O2 | C11 | C12 | H13 | 118.8° | 120.0° |
| O2 | C11 | C12 | C17 | 24.4° | 145.0° |
| O2 | C11 | C12 | C13 | 156.7° | 34.5° |
| O2 | C11 | C2 | H14 | 159.5° | 175.0° |
| C11 | C2 | C1 | H14 | 117.0° | 120.0° |
| C2 | C11 | C12 | H13 | 116.4° | 120.0° |
| C2 | C11 | C12 | C17 | 100.4° | 95.0° |
| C2 | C11 | C12 | C13 | 78.4° | 85.5° |
| C11 | C2 | C1 | H4 | 53.0° | 180.0° |
| C11 | C2 | C1 | H5 | 173.0° | 60.0° |
| C11 | C2 | C1 | H6 | 67.0° | 60.0° |
| C11 | C2 | N1 | H7 | 59.9° | 81.0° |
| C2 | C11 | O2 | H20 | 180.0° | 60.0° |
| C1 | C2 | C11 | C12 | 42.1° | 65.0° |
| C2 | C1 | H4 | H5 | 120.0° | 120.0° |
| C2 | C1 | H4 | H6 | 120.0° | 120.0° |
| C2 | C1 | H5 | H6 | 120.0° | 120.0° |
| C1 | C2 | N1 | H7 | 66.9° | 39.0° |
| C1 | C2 | C11 | H13 | 158.7° | 175.0° |
| C11 | C12 | C17 | C13 | 178.9° | 179.5° |
| C11 | C12 | C17 | C16 | 179.4° | 180.0° |
| C11 | C12 | C13 | C14 | 179.1° | 180.0° |
| C11 | C12 | C17 | H1 | 0.6° | 0.3° |
| C12 | C11 | C2 | H14 | 74.9° | 55.0° |
| C12 | C11 | O2 | H20 | 54.9° | 60.1° |
| C11 | C12 | C13 | H21 | 0.9° | 0.5° |
| C12 | C17 | C16 | H1 | 180.0° | 179.7° |
| C17 | C12 | C13 | C14 | 0.2° | 0.5° |
| C12 | C17 | C16 | C15 | 0.4° | 0.3° |
| C12 | C17 | C16 | H2 | 179.6° | 179.8° |
| C17 | C12 | C11 | H13 | 143.2° | 25.0° |
| C17 | C12 | C13 | H21 | 179.8° | 180.0° |
| C13 | C12 | C17 | C16 | 0.5° | 0.6° |
| C12 | C13 | C14 | H21 | 180.0° | 179.5° |
| C12 | C13 | C14 | C15 | 0.2° | 0.2° |
| C13 | C12 | C17 | H1 | 179.5° | 179.7° |
| C12 | C13 | C14 | H3 | 179.8° | 179.7° |
| C13 | C12 | C11 | H13 | 38.0° | 154.5° |
| C17 | C16 | C15 | H2 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 0.1° | 0.0° |
| C17 | C16 | C15 | O3 | 179.8° | 180.0° |
| C13 | C14 | C15 | C16 | 0.4° | 0.0° |
| C13 | C14 | C15 | H3 | 180.0° | 180.0° |
| C13 | C14 | C15 | O3 | 179.9° | 180.0° |
| C16 | C15 | C14 | O3 | 179.8° | 180.0° |
| C15 | C16 | C17 | H1 | 179.6° | 180.0° |
| C16 | C15 | C14 | H3 | 179.7° | 180.0° |
| C16 | C15 | O3 | H22 | 180.0° | 90.0° |
| C14 | C15 | C16 | H2 | 179.9° | 180.0° |
| C15 | C14 | C13 | H21 | 179.8° | 179.7° |
| C14 | C15 | O3 | H22 | 0.2° | 90.0° |
| O3 | C15 | C16 | H2 | 0.2° | 0.1° |
| O3 | C15 | C14 | H3 | 0.1° | 0.0° |
| H1 | C17 | C16 | H2 | 0.3° | 0.1° |
| H3 | C14 | C13 | H21 | 0.2° | 0.2° |
| H4 | C1 | H5 | H6 | 120.0° | 119.9° |
| H4 | C1 | C2 | H14 | 64.0° | 60.0° |
| H5 | C1 | C2 | H14 | 56.0° | 180.0° |
| H6 | C1 | C2 | H14 | 176.0° | 60.0° |
| H7 | N1 | C3 | H10 | 171.5° | 64.1° |
| H7 | N1 | C3 | H11 | 52.2° | 176.0° |
| H7 | N1 | C2 | H14 | 177.4° | 159.0° |
| H9 | C6 | C7 | H17 | 0.1° | 0.3° |
| H10 | C3 | C4 | H15 | 138.1° | 60.0° |
| H10 | C3 | C4 | H16 | 102.9° | 180.0° |
| H11 | C3 | C4 | H15 | 18.8° | 180.0° |
| H11 | C3 | C4 | H16 | 137.9° | 59.9° |
| H12 | C9 | C10 | H19 | 0.1° | 0.3° |
| H13 | C11 | C2 | H14 | 41.7° | 65.0° |
| H13 | C11 | O2 | H20 | 63.1° | 180.0° |
