IF5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N6 | sing | 1.39Å | 1.41Å | |
| C1 | N3 | sing | 1.36Å | 1.39Å | Aromatic |
| C1 | C9 | doub | 1.36Å | 1.37Å | Aromatic |
| C2 | C7 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | N4 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | C5 | sing | 1.48Å | 1.50Å | |
| N3 | N8 | sing | 1.40Å | 1.40Å | Aromatic |
| N3 | C16 | sing | 1.40Å | 1.42Å | |
| N4 | C10 | doub | 1.31Å | 1.32Å | Aromatic |
| C5 | N6 | sing | 1.35Å | 1.37Å | |
| C5 | O17 | doub | 1.22Å | 1.23Å | |
| C7 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | N12 | sing | 1.39Å | 1.40Å | |
| N8 | C15 | doub | 1.31Å | 1.32Å | Aromatic |
| C9 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C13 | sing | 1.53Å | 1.53Å | |
| C11 | C14 | sing | 1.53Å | 1.54Å | |
| N12 | C21 | sing | 1.40Å | 1.42Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C16 | C26 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | C27 | sing | 1.39Å | 1.41Å | Aromatic |
| N18 | C24 | doub | 1.32Å | 1.34Å | Aromatic |
| N18 | C23 | sing | 1.32Å | 1.34Å | Aromatic |
| N19 | C25 | sing | 1.32Å | 1.34Å | Aromatic |
| N19 | C23 | doub | 1.32Å | 1.33Å | Aromatic |
| C20 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C25 | doub | 1.39Å | 1.41Å | Aromatic |
| C21 | C24 | sing | 1.39Å | 1.41Å | Aromatic |
| C26 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| C27 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.08Å | 1.08Å | |
| C23 | H7 | sing | 1.08Å | 1.08Å | |
| C24 | H8 | sing | 1.08Å | 1.08Å | |
| C25 | H9 | sing | 1.08Å | 1.08Å | |
| C26 | H10 | sing | 1.08Å | 1.08Å | |
| C27 | H11 | sing | 1.08Å | 1.08Å | |
| C28 | H12 | sing | 1.08Å | 1.08Å | |
| N6 | H13 | sing | 0.97Å | 1.00Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| N12 | H15 | sing | 0.97Å | 1.00Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C29 | H18 | sing | 1.08Å | 1.08Å | |
| C30 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N6 | C1 | N3 | 125.0° | 126.3° |
| N6 | C1 | C9 | 127.4° | 126.3° |
| C1 | N6 | C5 | 123.0° | 120.0° |
| C1 | N6 | H13 | 118.5° | 120.0° |
| N3 | C1 | C9 | 107.6° | 107.4° |
| C1 | N3 | N8 | 107.8° | 107.8° |
| C1 | N3 | C16 | 125.4° | 126.1° |
| C1 | C9 | C15 | 107.3° | 107.9° |
| C1 | C9 | H14 | 126.4° | 126.0° |
| C7 | C2 | N4 | 119.7° | 120.4° |
| C7 | C2 | C5 | 120.5° | 119.8° |
| C2 | C7 | C20 | 118.3° | 118.9° |
| C2 | C7 | N12 | 119.0° | 120.5° |
| N4 | C2 | C5 | 119.7° | 119.8° |
| C2 | N4 | C10 | 122.9° | 121.7° |
| C2 | C5 | N6 | 117.7° | 120.0° |
| C2 | C5 | O17 | 121.9° | 120.0° |
| N8 | N3 | C16 | 126.7° | 126.2° |
| N3 | N8 | C15 | 107.9° | 108.4° |
| N3 | C16 | C26 | 121.0° | 120.0° |
| N3 | C16 | C27 | 119.1° | 120.1° |
| N4 | C10 | C11 | 118.6° | 119.4° |
| N4 | C10 | C22 | 120.7° | 121.1° |
| N6 | C5 | O17 | 120.4° | 120.0° |
| C5 | N6 | H13 | 118.5° | 120.0° |
| C20 | C7 | N12 | 122.7° | 120.6° |
| C7 | C20 | C22 | 119.5° | 118.4° |
| C7 | C20 | H5 | 120.2° | 120.8° |
| C7 | N12 | C21 | 126.6° | 120.0° |
| C7 | N12 | H15 | 116.7° | 120.0° |
| N8 | C15 | C9 | 109.4° | 108.5° |
| N8 | C15 | H4 | 125.3° | 125.7° |
| C9 | C15 | H4 | 125.3° | 125.8° |
| C15 | C9 | H14 | 126.4° | 126.0° |
| C11 | C10 | C22 | 120.6° | 119.4° |
| C10 | C11 | C13 | 117.5° | 117.5° |
| C10 | C11 | C14 | 116.6° | 117.5° |
| C10 | C11 | H1 | 117.2° | 115.6° |
| C10 | C22 | C20 | 118.8° | 119.5° |
| C10 | C22 | H6 | 120.6° | 120.2° |
| C13 | C11 | C14 | 59.8° | 60.0° |
| C11 | C13 | C14 | 60.1° | 60.0° |
| C13 | C11 | H1 | 116.7° | 117.5° |
| C11 | C13 | H2 | 120.0° | 117.5° |
| C11 | C13 | H3 | 120.0° | 117.5° |
| C11 | C14 | C13 | 60.1° | 60.0° |
| C14 | C11 | H1 | 116.7° | 117.5° |
| C11 | C14 | H16 | 120.0° | 117.5° |
| C11 | C14 | H17 | 120.0° | 117.5° |
| N12 | C21 | C25 | 120.8° | 120.9° |
| N12 | C21 | C24 | 122.7° | 120.9° |
| C21 | N12 | H15 | 116.7° | 120.0° |
| C14 | C13 | H2 | 120.0° | 117.5° |
| C14 | C13 | H3 | 120.0° | 117.5° |
| C13 | C14 | H16 | 120.0° | 117.4° |
| C13 | C14 | H17 | 120.0° | 117.5° |
| C26 | C16 | C27 | 119.8° | 119.9° |
| C16 | C26 | C28 | 118.0° | 119.9° |
| C16 | C26 | H10 | 121.0° | 120.0° |
| C16 | C27 | C29 | 120.9° | 120.0° |
| C16 | C27 | H11 | 119.5° | 120.0° |
| C24 | N18 | C23 | 122.0° | 120.9° |
| N18 | C24 | C21 | 119.1° | 119.0° |
| N18 | C24 | H8 | 120.5° | 120.5° |
| N18 | C23 | N19 | 121.4° | 122.0° |
| N18 | C23 | H7 | 119.3° | 119.0° |
| C25 | N19 | C23 | 119.8° | 120.8° |
| N19 | C25 | C21 | 121.3° | 119.1° |
| N19 | C25 | H9 | 119.4° | 120.5° |
| N19 | C23 | H7 | 119.3° | 119.1° |
| C22 | C20 | H5 | 120.2° | 120.8° |
| C20 | C22 | H6 | 120.6° | 120.3° |
| C25 | C21 | C24 | 116.5° | 118.2° |
| C21 | C25 | H9 | 119.3° | 120.5° |
| C21 | C24 | H8 | 120.5° | 120.5° |
| C26 | C28 | C30 | 121.6° | 120.1° |
| C28 | C26 | H10 | 121.0° | 120.0° |
| C26 | C28 | H12 | 119.2° | 120.0° |
| C27 | C29 | C30 | 119.4° | 120.1° |
| C29 | C27 | H11 | 119.6° | 120.1° |
| C27 | C29 | H18 | 120.3° | 120.0° |
| C28 | C30 | C29 | 120.2° | 120.1° |
| C30 | C28 | H12 | 119.2° | 120.0° |
| C28 | C30 | H19 | 119.9° | 119.9° |
| C30 | C29 | H18 | 120.3° | 120.0° |
| C29 | C30 | H19 | 119.9° | 120.0° |
| H2 | C13 | H3 | 109.5° | 115.6° |
| H16 | C14 | H17 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N6 | C1 | N3 | C9 | 177.7° | 179.9° |
| C1 | N6 | C5 | C2 | 177.1° | 180.0° |
| N6 | C1 | N3 | N8 | 178.6° | 180.0° |
| N6 | C1 | N3 | C16 | 3.2° | 0.1° |
| C1 | N6 | C5 | H13 | 180.0° | 180.0° |
| C1 | N6 | C5 | O17 | 0.7° | 0.0° |
| N6 | C1 | C9 | C15 | 178.6° | 179.9° |
| N6 | C1 | C9 | H14 | 1.4° | 0.1° |
| C1 | N3 | N8 | C16 | 178.1° | 179.9° |
| N3 | C1 | N6 | C5 | 152.8° | 179.9° |
| C1 | N3 | N8 | C15 | 0.5° | 0.1° |
| N3 | C1 | C9 | C15 | 0.9° | 0.2° |
| C1 | N3 | C16 | C26 | 144.6° | 145.0° |
| C1 | N3 | C16 | C27 | 34.9° | 35.4° |
| N3 | C1 | N6 | H13 | 27.2° | 0.1° |
| N3 | C1 | C9 | H14 | 179.1° | 180.0° |
| C9 | C1 | N3 | N8 | 0.9° | 0.1° |
| C9 | C1 | N3 | C16 | 179.0° | 180.0° |
| C9 | C1 | N6 | C5 | 24.5° | 0.1° |
| C1 | C9 | C15 | N8 | 0.6° | 0.3° |
| C1 | C9 | C15 | H14 | 180.0° | 179.7° |
| C1 | C9 | C15 | H4 | 179.4° | 180.0° |
| C9 | C1 | N6 | H13 | 155.5° | 179.9° |
| C7 | C2 | N4 | C5 | 178.0° | 179.7° |
| C7 | C2 | N4 | C10 | 1.0° | 0.1° |
| C7 | C2 | C5 | N6 | 170.0° | 174.0° |
| C7 | C2 | C5 | O17 | 7.7° | 5.9° |
| C2 | C7 | C20 | N12 | 179.9° | 179.7° |
| C2 | C7 | N12 | C21 | 164.7° | 77.0° |
| C2 | C7 | C20 | C22 | 1.0° | 0.3° |
| C2 | C7 | C20 | H5 | 179.0° | 179.8° |
| C2 | C7 | N12 | H15 | 15.3° | 103.1° |
| N4 | C2 | C5 | N6 | 8.0° | 5.7° |
| N4 | C2 | C5 | O17 | 174.3° | 174.4° |
| N4 | C2 | C7 | C20 | 0.3° | 0.3° |
| N4 | C2 | C7 | N12 | 179.9° | 180.0° |
| C2 | N4 | C10 | C11 | 179.7° | 180.0° |
| C2 | N4 | C10 | C22 | 0.4° | 0.2° |
| C5 | C2 | N4 | C10 | 179.0° | 179.8° |
| C2 | C5 | N6 | O17 | 177.7° | 179.9° |
| C5 | C2 | C7 | C20 | 178.3° | 180.0° |
| C5 | C2 | C7 | N12 | 1.9° | 0.3° |
| C2 | C5 | N6 | H13 | 3.0° | 0.0° |
| N3 | N8 | C15 | C9 | 0.0° | 0.3° |
| N8 | N3 | C16 | C26 | 37.6° | 34.9° |
| N8 | N3 | C16 | C27 | 142.9° | 144.7° |
| N3 | N8 | C15 | H4 | 179.9° | 180.0° |
| C16 | N3 | N8 | C15 | 178.6° | 179.8° |
| N3 | C16 | C26 | C27 | 179.4° | 179.7° |
| N3 | C16 | C26 | C28 | 179.9° | 179.7° |
| N3 | C16 | C27 | C29 | 179.8° | 179.7° |
| N3 | C16 | C26 | H10 | 0.2° | 0.4° |
| N3 | C16 | C27 | H11 | 0.2° | 0.3° |
| N4 | C10 | C11 | C22 | 179.9° | 179.8° |
| N4 | C10 | C11 | C13 | 14.6° | 94.8° |
| N4 | C10 | C11 | C14 | 53.4° | 163.4° |
| N4 | C10 | C22 | C20 | 0.9° | 0.2° |
| N4 | C10 | C11 | H1 | 161.4° | 50.9° |
| N4 | C10 | C22 | H6 | 179.1° | 179.8° |
| O17 | C5 | N6 | H13 | 179.3° | 180.0° |
| C7 | C20 | C22 | C10 | 1.6° | 0.0° |
| C20 | C7 | N12 | C21 | 15.2° | 103.3° |
| C7 | C20 | C22 | H5 | 180.0° | 179.9° |
| C7 | C20 | C22 | H6 | 178.4° | 180.0° |
| C20 | C7 | N12 | H15 | 164.8° | 76.6° |
| C7 | N12 | C21 | H15 | 180.0° | 179.9° |
| N12 | C7 | C20 | C22 | 178.9° | 180.0° |
| C7 | N12 | C21 | C25 | 169.0° | 175.5° |
| C7 | N12 | C21 | C24 | 12.1° | 4.3° |
| N12 | C7 | C20 | H5 | 1.1° | 0.1° |
| N8 | C15 | C9 | H4 | 180.0° | 179.7° |
| N8 | C15 | C9 | H14 | 179.4° | 180.0° |
| C10 | C11 | C13 | C14 | 106.3° | 107.5° |
| C10 | C11 | C13 | H1 | 146.9° | 145.0° |
| C10 | C11 | C14 | H1 | 145.4° | 145.0° |
| C11 | C10 | C22 | C20 | 179.0° | 180.0° |
| C10 | C11 | C13 | H2 | 144.2° | 145.0° |
| C10 | C11 | C13 | H3 | 3.2° | 0.0° |
| C11 | C10 | C22 | H6 | 1.0° | 0.0° |
| C10 | C11 | C14 | H16 | 1.6° | 0.1° |
| C10 | C11 | C14 | H17 | 142.6° | 145.0° |
| C22 | C10 | C11 | C13 | 165.3° | 85.0° |
| C22 | C10 | C11 | C14 | 126.7° | 16.4° |
| C10 | C22 | C20 | H6 | 180.0° | 180.0° |
| C22 | C10 | C11 | H1 | 18.5° | 129.3° |
| C10 | C22 | C20 | H5 | 178.4° | 179.9° |
| C13 | C11 | C14 | H1 | 106.8° | 107.5° |
| C11 | C13 | C14 | H2 | 109.5° | 107.5° |
| C11 | C13 | C14 | H3 | 109.5° | 107.5° |
| C11 | C13 | H2 | H3 | 144.7° | 145.7° |
| C13 | C11 | C14 | H16 | 109.5° | 107.4° |
| C13 | C11 | C14 | H17 | 109.5° | 107.5° |
| C11 | C14 | H16 | H17 | 144.7° | 145.8° |
| N12 | C21 | C24 | N18 | 179.8° | 179.8° |
| N12 | C21 | C25 | N19 | 179.4° | 179.8° |
| N12 | C21 | C25 | C24 | 179.0° | 179.8° |
| N12 | C21 | C24 | H8 | 0.2° | 0.3° |
| N12 | C21 | C25 | H9 | 0.6° | 0.1° |
| C14 | C13 | H2 | H3 | 144.7° | 145.7° |
| C13 | C14 | H16 | H17 | 144.7° | 145.6° |
| C16 | C26 | C28 | H10 | 180.0° | 179.9° |
| C26 | C16 | C27 | C29 | 0.8° | 0.0° |
| C16 | C26 | C28 | C30 | 0.1° | 0.0° |
| C26 | C16 | C27 | H11 | 179.2° | 180.0° |
| C16 | C26 | C28 | H12 | 179.9° | 180.0° |
| C27 | C16 | C26 | C28 | 0.4° | 0.0° |
| C16 | C27 | C29 | H11 | 180.0° | 180.0° |
| C16 | C27 | C29 | C30 | 0.8° | 0.0° |
| C27 | C16 | C26 | H10 | 179.6° | 180.0° |
| C16 | C27 | C29 | H18 | 179.2° | 180.0° |
| C24 | N18 | C23 | N19 | 0.1° | 0.0° |
| N18 | C24 | C21 | C25 | 0.9° | 0.0° |
| N18 | C24 | C21 | H8 | 180.0° | 180.0° |
| C24 | N18 | C23 | H7 | 179.8° | 180.0° |
| N18 | C23 | N19 | C25 | 0.4° | 0.0° |
| N18 | C23 | N19 | H7 | 180.0° | 180.0° |
| C23 | N18 | C24 | C21 | 0.8° | 0.0° |
| C23 | N18 | C24 | H8 | 179.3° | 180.0° |
| N19 | C25 | C21 | H9 | 180.0° | 179.9° |
| N19 | C25 | C21 | C24 | 0.4° | 0.0° |
| C25 | N19 | C23 | H7 | 179.6° | 180.0° |
| C23 | N19 | C25 | C21 | 0.2° | 0.0° |
| C23 | N19 | C25 | H9 | 179.8° | 179.9° |
| C25 | C21 | C24 | H8 | 179.2° | 179.9° |
| C25 | C21 | N12 | H15 | 11.0° | 4.4° |
| C24 | C21 | C25 | H9 | 179.6° | 179.9° |
| C24 | C21 | N12 | H15 | 167.9° | 175.8° |
| C26 | C28 | C30 | H12 | 180.0° | 180.0° |
| C26 | C28 | C30 | C29 | 0.1° | 0.1° |
| C26 | C28 | C30 | H19 | 180.0° | 180.0° |
| C27 | C29 | C30 | C28 | 0.4° | 0.1° |
| C27 | C29 | C30 | H18 | 180.0° | 180.0° |
| C27 | C29 | C30 | H19 | 179.6° | 180.0° |
| C28 | C30 | C29 | H19 | 180.0° | 180.0° |
| C30 | C28 | C26 | H10 | 180.0° | 179.9° |
| C28 | C30 | C29 | H18 | 179.6° | 179.9° |
| C30 | C29 | C27 | H11 | 179.2° | 180.0° |
| C29 | C30 | C28 | H12 | 179.9° | 180.0° |
| H1 | C11 | C13 | H2 | 2.7° | 0.0° |
| H1 | C11 | C13 | H3 | 143.7° | 145.0° |
| H1 | C11 | C14 | H16 | 143.7° | 145.1° |
| H1 | C11 | C14 | H17 | 2.7° | 0.0° |
| H2 | C13 | C14 | H16 | 141.0° | 145.0° |
| H2 | C13 | C14 | H17 | 0.0° | 0.1° |
| H3 | C13 | C14 | H16 | 0.0° | 0.1° |
| H3 | C13 | C14 | H17 | 141.0° | 145.0° |
| H4 | C15 | C9 | H14 | 0.7° | 0.2° |
| H5 | C20 | C22 | H6 | 1.6° | 0.0° |
| H10 | C26 | C28 | H12 | 0.1° | 0.1° |
| H11 | C27 | C29 | H18 | 0.8° | 0.0° |
| H12 | C28 | C30 | H19 | 0.0° | 0.0° |
| H18 | C29 | C30 | H19 | 0.4° | 0.0° |
