I3F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| O1 | C2 | sing | 1.36Å | 1.37Å | |
| C18 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.41Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C6 | sing | 1.39Å | 1.37Å | |
| N3 | C6 | doub | 1.33Å | 1.34Å | Aromatic |
| N3 | C9 | sing | 1.32Å | 1.33Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| N2 | C8 | sing | 1.33Å | 1.34Å | Aromatic |
| C8 | N4 | sing | 1.40Å | 1.41Å | |
| N4 | N5 | sing | 1.40Å | 1.37Å | Aromatic |
| N4 | C10 | sing | 1.35Å | 1.34Å | Aromatic |
| N5 | C12 | doub | 1.30Å | 1.32Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.41Å | 1.40Å | Aromatic |
| C11 | C13 | sing | 1.47Å | 1.47Å | |
| C13 | O2 | doub | 1.22Å | 1.23Å | |
| C13 | N6 | sing | 1.35Å | 1.36Å | |
| C14 | N6 | sing | 1.47Å | 1.47Å | |
| C14 | C15 | sing | 1.54Å | 1.52Å | |
| N6 | C17 | sing | 1.47Å | 1.47Å | |
| C15 | C16 | sing | 1.55Å | 1.52Å | |
| C17 | C16 | sing | 1.55Å | 1.53Å | |
| C16 | O3 | sing | 1.43Å | 1.42Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.08Å | 1.08Å | |
| C4 | H16 | sing | 1.08Å | 1.08Å | |
| C7 | H17 | sing | 1.08Å | 1.08Å | |
| C9 | H18 | sing | 1.08Å | 1.08Å | |
| N1 | H19 | sing | 0.97Å | 1.00Å | |
| O3 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 117.6° | 117.0° |
| O1 | C1 | H8 | 109.5° | 109.5° |
| O1 | C1 | H9 | 109.5° | 109.5° |
| O1 | C1 | H10 | 109.5° | 109.5° |
| C18 | C19 | C2 | 120.0° | 120.1° |
| C19 | C18 | C5 | 120.8° | 119.9° |
| C19 | C18 | H6 | 119.6° | 120.0° |
| C18 | C19 | H7 | 120.0° | 120.0° |
| C19 | C2 | O1 | 119.3° | 120.0° |
| C19 | C2 | C3 | 119.8° | 120.0° |
| C2 | C19 | H7 | 120.0° | 120.0° |
| O1 | C2 | C3 | 120.9° | 119.9° |
| C18 | C5 | N1 | 117.2° | 120.0° |
| C18 | C5 | C4 | 118.7° | 120.0° |
| C5 | C18 | H6 | 119.6° | 120.0° |
| C2 | C3 | C4 | 119.9° | 120.0° |
| C2 | C3 | H15 | 120.0° | 120.0° |
| N1 | C5 | C4 | 123.9° | 120.0° |
| C5 | N1 | C6 | 133.6° | 120.1° |
| C5 | N1 | H19 | 113.2° | 120.0° |
| C5 | C4 | C3 | 120.6° | 120.0° |
| C5 | C4 | H16 | 119.7° | 120.0° |
| C4 | C3 | H15 | 120.0° | 120.0° |
| C3 | C4 | H16 | 119.7° | 120.0° |
| N1 | C6 | N3 | 117.2° | 120.5° |
| N1 | C6 | C7 | 121.8° | 120.6° |
| C6 | N1 | H19 | 113.2° | 120.0° |
| C6 | N3 | C9 | 117.2° | 120.8° |
| N3 | C6 | C7 | 120.9° | 119.0° |
| N3 | C9 | N2 | 126.7° | 122.0° |
| N3 | C9 | H18 | 116.7° | 119.0° |
| C6 | C7 | C8 | 117.0° | 118.3° |
| C6 | C7 | H17 | 121.5° | 120.8° |
| C9 | N2 | C8 | 115.0° | 120.9° |
| N2 | C9 | H18 | 116.7° | 119.0° |
| C7 | C8 | N2 | 123.2° | 119.1° |
| C7 | C8 | N4 | 121.4° | 120.4° |
| C8 | C7 | H17 | 121.5° | 120.9° |
| N2 | C8 | N4 | 115.4° | 120.5° |
| C8 | N4 | N5 | 120.5° | 125.8° |
| C8 | N4 | C10 | 127.1° | 125.8° |
| N5 | N4 | C10 | 112.4° | 108.4° |
| N4 | N5 | C12 | 104.0° | 108.9° |
| N4 | C10 | C11 | 106.5° | 107.4° |
| N4 | C10 | H11 | 126.7° | 126.3° |
| N5 | C12 | C11 | 112.4° | 108.1° |
| N5 | C12 | H12 | 123.8° | 126.0° |
| C10 | C11 | C12 | 104.6° | 107.2° |
| C10 | C11 | C13 | 133.0° | 126.4° |
| C11 | C10 | H11 | 126.7° | 126.4° |
| C12 | C11 | C13 | 122.4° | 126.4° |
| C11 | C12 | H12 | 123.8° | 125.9° |
| C11 | C13 | O2 | 114.8° | 120.0° |
| C11 | C13 | N6 | 123.0° | 120.0° |
| O2 | C13 | N6 | 122.1° | 119.9° |
| C13 | N6 | C14 | 126.9° | 125.7° |
| C13 | N6 | C17 | 123.0° | 125.7° |
| N6 | C14 | C15 | 102.0° | 107.3° |
| C14 | N6 | C17 | 110.1° | 108.7° |
| N6 | C14 | H13 | 111.3° | 109.8° |
| N6 | C14 | H14 | 111.3° | 109.9° |
| C14 | C15 | C16 | 102.2° | 102.9° |
| C14 | C15 | H1 | 111.3° | 110.7° |
| C14 | C15 | H2 | 111.3° | 110.9° |
| C15 | C14 | H13 | 111.3° | 109.8° |
| C15 | C14 | H14 | 111.3° | 109.9° |
| N6 | C17 | C16 | 104.6° | 104.8° |
| N6 | C17 | H4 | 110.7° | 110.4° |
| N6 | C17 | H5 | 110.7° | 110.5° |
| C15 | C16 | C17 | 102.7° | 101.6° |
| C15 | C16 | O3 | 109.1° | 111.0° |
| C16 | C15 | H1 | 111.2° | 110.7° |
| C16 | C15 | H2 | 111.2° | 110.7° |
| C15 | C16 | H3 | 110.6° | 111.0° |
| C17 | C16 | O3 | 111.5° | 111.0° |
| C17 | C16 | H3 | 110.5° | 111.0° |
| C16 | C17 | H4 | 110.7° | 110.4° |
| C16 | C17 | H5 | 110.7° | 110.4° |
| O3 | C16 | H3 | 112.1° | 110.9° |
| C16 | O3 | H20 | 109.5° | 114.0° |
| H1 | C15 | H2 | 109.5° | 110.7° |
| H4 | C17 | H5 | 109.5° | 110.3° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H10 | 109.5° | 109.4° |
| H9 | C1 | H10 | 109.5° | 109.4° |
| H13 | C14 | H14 | 109.5° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C19 | 3.8° | 180.0° |
| C1 | O1 | C2 | C3 | 177.5° | 0.0° |
| O1 | C1 | H8 | H9 | 120.0° | 120.1° |
| O1 | C1 | H8 | H10 | 120.0° | 120.0° |
| O1 | C1 | H9 | H10 | 120.0° | 120.0° |
| C18 | C19 | C2 | H7 | 180.0° | 180.0° |
| C18 | C19 | C2 | O1 | 180.0° | 180.0° |
| C19 | C18 | C5 | H6 | 180.0° | 179.7° |
| C18 | C19 | C2 | C3 | 1.3° | 0.0° |
| C19 | C18 | C5 | N1 | 178.8° | 179.7° |
| C19 | C18 | C5 | C4 | 4.5° | 0.1° |
| C19 | C2 | O1 | C3 | 178.7° | 180.0° |
| C2 | C19 | C18 | C5 | 1.3° | 0.0° |
| C19 | C2 | C3 | C4 | 0.6° | 0.0° |
| C2 | C19 | C18 | H6 | 178.7° | 179.7° |
| C19 | C2 | C3 | H15 | 179.4° | 179.9° |
| O1 | C2 | C3 | C4 | 179.3° | 180.0° |
| O1 | C2 | C19 | H7 | 0.0° | 0.0° |
| C2 | O1 | C1 | H8 | 180.0° | 60.0° |
| C2 | O1 | C1 | H9 | 60.0° | 60.1° |
| C2 | O1 | C1 | H10 | 60.0° | 180.0° |
| O1 | C2 | C3 | H15 | 0.7° | 0.1° |
| C18 | C5 | N1 | C4 | 174.0° | 179.8° |
| C18 | C5 | C4 | C3 | 5.1° | 0.1° |
| C18 | C5 | N1 | C6 | 113.5° | 144.4° |
| C5 | C18 | C19 | H7 | 178.7° | 180.0° |
| C18 | C5 | C4 | H16 | 174.9° | 180.0° |
| C18 | C5 | N1 | H19 | 66.5° | 35.7° |
| C2 | C3 | C4 | C5 | 2.6° | 0.1° |
| C2 | C3 | C4 | H15 | 180.0° | 179.9° |
| C3 | C2 | C19 | H7 | 178.7° | 180.0° |
| C2 | C3 | C4 | H16 | 177.4° | 180.0° |
| N1 | C5 | C4 | C3 | 179.0° | 179.7° |
| C5 | N1 | C6 | H19 | 180.0° | 179.9° |
| C5 | N1 | C6 | N3 | 166.8° | 5.8° |
| C5 | N1 | C6 | C7 | 13.6° | 174.0° |
| N1 | C5 | C18 | H6 | 1.2° | 0.1° |
| N1 | C5 | C4 | H16 | 1.0° | 0.2° |
| C5 | C4 | C3 | H16 | 180.0° | 179.9° |
| C4 | C5 | N1 | C6 | 60.5° | 35.8° |
| C4 | C5 | C18 | H6 | 175.5° | 179.7° |
| C5 | C4 | C3 | H15 | 177.4° | 179.9° |
| C4 | C5 | N1 | H19 | 119.5° | 144.1° |
| N1 | C6 | N3 | C7 | 179.6° | 179.8° |
| N1 | C6 | N3 | C9 | 179.4° | 179.7° |
| N1 | C6 | C7 | C8 | 179.6° | 180.0° |
| N1 | C6 | C7 | H17 | 0.5° | 0.0° |
| C6 | N3 | C9 | N2 | 0.0° | 0.6° |
| N3 | C6 | C7 | C8 | 0.0° | 0.3° |
| N3 | C6 | C7 | H17 | 179.9° | 179.7° |
| C6 | N3 | C9 | H18 | 180.0° | 179.7° |
| N3 | C6 | N1 | H19 | 13.2° | 174.3° |
| C9 | N3 | C6 | C7 | 0.2° | 0.6° |
| N3 | C9 | N2 | H18 | 180.0° | 179.7° |
| N3 | C9 | N2 | C8 | 0.4° | 0.3° |
| C6 | C7 | C8 | H17 | 180.0° | 180.0° |
| C6 | C7 | C8 | N2 | 0.4° | 0.0° |
| C6 | C7 | C8 | N4 | 179.0° | 180.0° |
| C7 | C6 | N1 | H19 | 166.4° | 6.0° |
| C9 | N2 | C8 | C7 | 0.6° | 0.0° |
| C9 | N2 | C8 | N4 | 179.3° | 180.0° |
| C7 | C8 | N2 | N4 | 178.7° | 180.0° |
| C7 | C8 | N4 | N5 | 7.1° | 0.0° |
| C7 | C8 | N4 | C10 | 173.8° | 179.5° |
| N2 | C8 | N4 | N5 | 171.7° | 180.0° |
| N2 | C8 | N4 | C10 | 7.5° | 0.5° |
| N2 | C8 | C7 | H17 | 179.7° | 180.0° |
| C8 | N2 | C9 | H18 | 179.6° | 180.0° |
| C8 | N4 | N5 | C10 | 179.3° | 179.6° |
| C8 | N4 | N5 | C12 | 179.4° | 180.0° |
| C8 | N4 | C10 | C11 | 178.6° | 180.0° |
| C8 | N4 | C10 | H11 | 1.4° | 0.3° |
| N4 | C8 | C7 | H17 | 1.0° | 0.0° |
| N5 | N4 | C10 | C11 | 0.6° | 0.4° |
| N4 | N5 | C12 | C11 | 0.9° | 0.3° |
| N5 | N4 | C10 | H11 | 179.4° | 179.9° |
| N4 | N5 | C12 | H12 | 179.1° | 179.8° |
| C10 | N4 | N5 | C12 | 0.2° | 0.4° |
| N4 | C10 | C11 | H11 | 180.0° | 179.7° |
| N4 | C10 | C11 | C12 | 1.1° | 0.2° |
| N4 | C10 | C11 | C13 | 178.9° | 179.7° |
| N5 | C12 | C11 | C10 | 1.3° | 0.0° |
| N5 | C12 | C11 | H12 | 180.0° | 179.9° |
| N5 | C12 | C11 | C13 | 179.4° | 180.0° |
| C10 | C11 | C12 | C13 | 178.1° | 180.0° |
| C10 | C11 | C13 | O2 | 160.9° | 0.1° |
| C10 | C11 | C13 | N6 | 21.9° | 180.0° |
| C10 | C11 | C12 | H12 | 178.7° | 179.9° |
| C12 | C11 | C13 | O2 | 21.6° | 180.0° |
| C12 | C11 | C13 | N6 | 155.6° | 0.1° |
| C12 | C11 | C10 | H11 | 178.9° | 179.9° |
| C11 | C13 | O2 | N6 | 177.2° | 179.9° |
| C11 | C13 | N6 | C14 | 3.9° | 0.1° |
| C11 | C13 | N6 | C17 | 175.2° | 179.9° |
| C13 | C11 | C10 | H11 | 1.1° | 0.0° |
| C13 | C11 | C12 | H12 | 0.6° | 0.1° |
| O2 | C13 | N6 | C14 | 179.1° | 180.0° |
| O2 | C13 | N6 | C17 | 1.7° | 0.0° |
| C13 | N6 | C14 | C17 | 179.2° | 180.0° |
| C13 | N6 | C14 | C15 | 153.3° | 179.0° |
| C13 | N6 | C17 | C16 | 178.6° | 155.9° |
| C13 | N6 | C17 | H4 | 62.2° | 37.1° |
| C13 | N6 | C17 | H5 | 59.4° | 85.2° |
| C13 | N6 | C14 | H13 | 34.5° | 61.6° |
| C13 | N6 | C14 | H14 | 88.0° | 59.5° |
| N6 | C14 | C15 | H13 | 118.8° | 119.4° |
| N6 | C14 | C15 | H14 | 118.8° | 119.5° |
| N6 | C14 | C15 | C16 | 40.7° | 22.2° |
| C14 | N6 | C17 | C16 | 0.7° | 24.1° |
| N6 | C14 | C15 | H1 | 78.1° | 96.1° |
| N6 | C14 | C15 | H2 | 159.6° | 140.7° |
| C14 | N6 | C17 | H4 | 118.5° | 142.9° |
| C14 | N6 | C17 | H5 | 119.9° | 94.8° |
| N6 | C14 | H13 | H14 | 123.5° | 121.1° |
| C15 | C14 | N6 | C17 | 26.0° | 1.0° |
| C14 | C15 | C16 | H1 | 118.8° | 118.4° |
| C14 | C15 | C16 | H2 | 118.8° | 118.5° |
| C14 | C15 | C16 | C17 | 40.7° | 35.5° |
| C14 | C15 | C16 | O3 | 77.7° | 153.6° |
| C14 | C15 | H1 | H2 | 123.4° | 123.4° |
| C14 | C15 | C16 | H3 | 158.6° | 82.6° |
| C15 | C14 | H13 | H14 | 123.5° | 121.1° |
| N6 | C17 | C16 | C15 | 24.9° | 37.0° |
| N6 | C17 | C16 | H4 | 119.2° | 118.8° |
| N6 | C17 | C16 | H5 | 119.2° | 119.0° |
| N6 | C17 | C16 | O3 | 91.8° | 155.1° |
| N6 | C17 | C16 | H3 | 142.8° | 81.1° |
| N6 | C17 | H4 | H5 | 122.2° | 122.4° |
| C17 | N6 | C14 | H13 | 144.8° | 118.4° |
| C17 | N6 | C14 | H14 | 92.8° | 120.5° |
| C15 | C16 | C17 | O3 | 116.7° | 118.0° |
| C15 | C16 | C17 | H3 | 118.0° | 118.1° |
| C15 | C16 | O3 | H3 | 122.9° | 123.9° |
| C16 | C15 | H1 | H2 | 123.3° | 123.2° |
| C15 | C16 | C17 | H4 | 144.1° | 155.8° |
| C15 | C16 | C17 | H5 | 94.4° | 82.0° |
| C16 | C15 | C14 | H13 | 159.5° | 141.6° |
| C16 | C15 | C14 | H14 | 78.1° | 97.3° |
| C15 | C16 | O3 | H20 | 180.0° | 180.0° |
| C17 | C16 | O3 | H3 | 124.4° | 123.9° |
| C17 | C16 | C15 | H1 | 78.2° | 82.8° |
| C17 | C16 | C15 | H2 | 159.5° | 154.0° |
| C16 | C17 | H4 | H5 | 122.2° | 122.2° |
| C17 | C16 | O3 | H20 | 67.3° | 67.8° |
| O3 | C16 | C15 | H1 | 163.5° | 35.2° |
| O3 | C16 | C15 | H2 | 41.2° | 87.9° |
| O3 | C16 | C17 | H4 | 27.4° | 86.1° |
| O3 | C16 | C17 | H5 | 148.9° | 36.1° |
| H1 | C15 | C16 | H3 | 39.7° | 159.0° |
| H1 | C15 | C14 | H13 | 40.7° | 23.3° |
| H1 | C15 | C14 | H14 | 163.1° | 144.4° |
| H2 | C15 | C16 | H3 | 82.6° | 35.9° |
| H2 | C15 | C14 | H13 | 81.6° | 100.0° |
| H2 | C15 | C14 | H14 | 40.8° | 21.1° |
| H3 | C16 | C17 | H4 | 97.9° | 37.7° |
| H3 | C16 | C17 | H5 | 23.6° | 159.9° |
| H3 | C16 | O3 | H20 | 57.1° | 56.1° |
| H6 | C18 | C19 | H7 | 1.3° | 0.3° |
| H8 | C1 | H9 | H10 | 120.0° | 119.9° |
| H15 | C3 | C4 | H16 | 2.6° | 0.1° |
