KI4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.42Å | 1.43Å | Aromatic |
| C1 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C8 | sing | 1.47Å | 1.48Å | |
| C2 | N4 | doub | 1.31Å | 1.33Å | Aromatic |
| C2 | N12 | sing | 1.40Å | 1.37Å | |
| N3 | C7 | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | C5 | sing | 1.34Å | 1.39Å | Aromatic |
| N4 | N10 | sing | 1.40Å | 1.36Å | Aromatic |
| C5 | C14 | sing | 1.48Å | 1.47Å | |
| C5 | C9 | doub | 1.36Å | 1.37Å | Aromatic |
| N6 | C9 | sing | 1.37Å | 1.38Å | Aromatic |
| N6 | C7 | sing | 1.37Å | 1.39Å | Aromatic |
| N6 | C15 | sing | 1.37Å | 1.39Å | Aromatic |
| C7 | C16 | sing | 1.41Å | 1.42Å | Aromatic |
| C8 | N13 | sing | 1.35Å | 1.34Å | |
| C8 | O17 | doub | 1.22Å | 1.22Å | |
| N10 | C26 | sing | 1.46Å | 1.46Å | |
| N10 | C11 | sing | 1.34Å | 1.34Å | Aromatic |
| N12 | C22 | sing | 1.40Å | 1.41Å | |
| N13 | C18 | sing | 1.40Å | 1.41Å | |
| C14 | C29 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C23 | doub | 1.35Å | 1.35Å | Aromatic |
| C16 | C24 | doub | 1.36Å | 1.38Å | Aromatic |
| C18 | C31 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| N19 | C25 | doub | 1.32Å | 1.33Å | Aromatic |
| N19 | C27 | sing | 1.32Å | 1.34Å | Aromatic |
| N20 | C25 | sing | 1.32Å | 1.33Å | Aromatic |
| N20 | C28 | doub | 1.32Å | 1.34Å | Aromatic |
| C22 | C28 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.40Å | 1.43Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.38Å | Aromatic |
| N12 | H34 | sing | 0.97Å | 1.00Å | |
| C15 | H36 | sing | 1.08Å | 1.08Å | |
| C21 | H38 | sing | 1.08Å | 1.08Å | |
| C24 | H40 | sing | 1.08Å | 1.08Å | |
| C26 | H43 | sing | 1.09Å | 1.10Å | |
| C26 | H42 | sing | 1.09Å | 1.10Å | |
| C26 | H44 | sing | 1.09Å | 1.10Å | |
| C28 | H46 | sing | 1.08Å | 1.08Å | |
| C9 | H32 | sing | 1.08Å | 1.08Å | |
| C11 | H33 | sing | 1.08Å | 1.08Å | |
| N13 | H35 | sing | 0.97Å | 1.00Å | |
| C16 | H37 | sing | 1.08Å | 1.08Å | |
| C23 | H39 | sing | 1.08Å | 1.08Å | |
| C25 | H41 | sing | 1.08Å | 1.08Å | |
| C27 | H45 | sing | 1.08Å | 1.08Å | |
| C29 | H47 | sing | 1.08Å | 1.08Å | |
| C30 | H48 | sing | 1.08Å | 1.08Å | |
| C31 | H49 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C11 | 104.6° | 107.0° |
| C2 | C1 | C8 | 124.2° | 126.5° |
| C1 | C2 | N4 | 111.1° | 107.9° |
| C1 | C2 | N12 | 123.5° | 126.1° |
| C11 | C1 | C8 | 131.2° | 126.5° |
| C1 | C11 | N10 | 106.9° | 107.6° |
| C1 | C11 | H33 | 126.6° | 126.2° |
| C1 | C8 | N13 | 116.4° | 120.0° |
| C1 | C8 | O17 | 120.2° | 120.0° |
| N4 | C2 | N12 | 125.5° | 126.1° |
| C2 | N4 | N10 | 104.5° | 108.8° |
| C2 | N12 | C22 | 130.7° | 120.0° |
| C2 | N12 | H34 | 114.6° | 120.0° |
| C7 | N3 | C5 | 105.6° | 109.1° |
| N3 | C7 | N6 | 110.5° | 108.3° |
| N3 | C7 | C16 | 131.4° | 132.1° |
| N3 | C5 | C14 | 121.4° | 125.9° |
| N3 | C5 | C9 | 110.5° | 108.2° |
| N4 | N10 | C26 | 119.3° | 125.6° |
| N4 | N10 | C11 | 113.0° | 108.6° |
| C14 | C5 | C9 | 127.7° | 125.9° |
| C5 | C14 | C29 | 119.9° | 120.0° |
| C5 | C14 | C21 | 120.4° | 120.1° |
| C5 | C9 | N6 | 106.1° | 107.1° |
| C5 | C9 | H32 | 127.0° | 126.4° |
| C9 | N6 | C7 | 107.3° | 107.3° |
| C9 | N6 | C15 | 130.1° | 132.4° |
| N6 | C9 | H32 | 126.9° | 126.5° |
| C7 | N6 | C15 | 122.6° | 120.4° |
| N6 | C7 | C16 | 118.0° | 119.7° |
| N6 | C15 | C23 | 119.1° | 120.6° |
| N6 | C15 | H36 | 120.5° | 119.7° |
| C7 | C16 | C24 | 119.5° | 119.3° |
| C7 | C16 | H37 | 120.2° | 120.3° |
| N13 | C8 | O17 | 123.5° | 120.0° |
| C8 | N13 | C18 | 128.1° | 120.0° |
| C8 | N13 | H35 | 115.9° | 120.0° |
| C26 | N10 | C11 | 127.7° | 125.7° |
| N10 | C26 | H43 | 109.5° | 109.4° |
| N10 | C26 | H42 | 109.5° | 109.5° |
| N10 | C26 | H44 | 109.4° | 109.5° |
| N10 | C11 | H33 | 126.5° | 126.2° |
| N12 | C22 | C28 | 123.0° | 120.9° |
| N12 | C22 | C27 | 121.8° | 120.9° |
| C22 | N12 | H34 | 114.6° | 120.0° |
| N13 | C18 | C31 | 118.3° | 120.0° |
| N13 | C18 | C21 | 121.7° | 120.0° |
| C18 | N13 | H35 | 115.9° | 120.0° |
| C29 | C14 | C21 | 119.0° | 119.9° |
| C14 | C29 | C30 | 120.6° | 120.0° |
| C14 | C29 | H47 | 119.7° | 120.0° |
| C14 | C21 | C18 | 120.3° | 119.8° |
| C14 | C21 | H38 | 119.8° | 120.1° |
| C15 | C23 | C24 | 120.1° | 120.3° |
| C23 | C15 | H36 | 120.4° | 119.7° |
| C15 | C23 | H39 | 120.0° | 119.8° |
| C16 | C24 | C23 | 120.6° | 119.8° |
| C16 | C24 | H40 | 119.7° | 120.1° |
| C24 | C16 | H37 | 120.3° | 120.4° |
| C31 | C18 | C21 | 119.9° | 120.0° |
| C18 | C31 | C30 | 119.9° | 120.2° |
| C18 | C31 | H49 | 120.0° | 119.9° |
| C18 | C21 | H38 | 119.9° | 120.1° |
| C25 | N19 | C27 | 115.8° | 120.9° |
| N19 | C25 | N20 | 127.2° | 121.9° |
| N19 | C25 | H41 | 116.4° | 119.1° |
| N19 | C27 | C22 | 123.1° | 119.0° |
| N19 | C27 | H45 | 118.4° | 120.5° |
| C25 | N20 | C28 | 115.5° | 120.9° |
| N20 | C25 | H41 | 116.4° | 119.0° |
| N20 | C28 | C22 | 123.2° | 119.0° |
| N20 | C28 | H46 | 118.4° | 120.5° |
| C28 | C22 | C27 | 115.2° | 118.2° |
| C22 | C28 | H46 | 118.4° | 120.5° |
| C22 | C27 | H45 | 118.5° | 120.5° |
| C23 | C24 | H40 | 119.7° | 120.1° |
| C24 | C23 | H39 | 119.9° | 119.9° |
| C29 | C30 | C31 | 120.1° | 120.2° |
| C30 | C29 | H47 | 119.7° | 120.0° |
| C29 | C30 | H48 | 120.0° | 119.9° |
| C31 | C30 | H48 | 119.9° | 119.9° |
| C30 | C31 | H49 | 120.1° | 119.9° |
| H43 | C26 | H42 | 109.4° | 109.5° |
| H43 | C26 | H44 | 109.5° | 109.5° |
| H42 | C26 | H44 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C11 | C8 | 178.9° | 179.8° |
| C1 | C2 | N4 | N12 | 180.0° | 180.0° |
| C1 | C2 | N4 | N10 | 0.2° | 0.0° |
| C2 | C1 | C8 | N13 | 179.5° | 180.0° |
| C2 | C1 | C8 | O17 | 0.2° | 0.1° |
| C2 | C1 | C11 | N10 | 0.4° | 0.0° |
| C1 | C2 | N12 | C22 | 171.1° | 175.4° |
| C1 | C2 | N12 | H34 | 8.9° | 4.7° |
| C2 | C1 | C11 | H33 | 179.6° | 179.9° |
| C11 | C1 | C2 | N4 | 0.4° | 0.0° |
| C11 | C1 | C2 | N12 | 179.6° | 179.9° |
| C1 | C11 | N10 | N4 | 0.3° | 0.0° |
| C11 | C1 | C8 | N13 | 1.8° | 0.2° |
| C11 | C1 | C8 | O17 | 178.5° | 179.7° |
| C1 | C11 | N10 | C26 | 179.5° | 180.0° |
| C1 | C11 | N10 | H33 | 180.0° | 179.9° |
| C8 | C1 | C2 | N4 | 179.4° | 179.8° |
| C8 | C1 | C2 | N12 | 0.5° | 0.2° |
| C1 | C8 | N13 | O17 | 179.7° | 179.9° |
| C8 | C1 | C11 | N10 | 179.3° | 179.8° |
| C1 | C8 | N13 | C18 | 169.4° | 174.5° |
| C8 | C1 | C11 | H33 | 0.7° | 0.1° |
| C1 | C8 | N13 | H35 | 10.6° | 5.5° |
| C2 | N4 | N10 | C26 | 179.8° | 180.0° |
| C2 | N4 | N10 | C11 | 0.0° | 0.0° |
| N4 | C2 | N12 | C22 | 8.9° | 4.6° |
| N4 | C2 | N12 | H34 | 171.1° | 175.3° |
| N12 | C2 | N4 | N10 | 179.7° | 180.0° |
| C2 | N12 | C22 | H34 | 180.0° | 179.9° |
| C2 | N12 | C22 | C28 | 169.9° | 154.7° |
| C2 | N12 | C22 | C27 | 11.9° | 25.6° |
| C7 | N3 | C5 | C14 | 175.0° | 179.9° |
| C7 | N3 | C5 | C9 | 2.3° | 0.0° |
| N3 | C7 | N6 | C9 | 0.7° | 0.0° |
| N3 | C7 | N6 | C16 | 179.6° | 179.9° |
| N3 | C7 | N6 | C15 | 179.3° | 179.9° |
| N3 | C7 | C16 | C24 | 179.8° | 179.9° |
| N3 | C7 | C16 | H37 | 0.2° | 0.0° |
| N3 | C5 | C14 | C9 | 171.4° | 179.9° |
| N3 | C5 | C9 | N6 | 2.7° | 0.0° |
| C5 | N3 | C7 | N6 | 0.9° | 0.0° |
| C5 | N3 | C7 | C16 | 178.6° | 179.9° |
| N3 | C5 | C14 | C29 | 171.4° | 174.9° |
| N3 | C5 | C14 | C21 | 18.4° | 5.1° |
| N3 | C5 | C9 | H32 | 177.3° | 180.0° |
| N4 | N10 | C26 | C11 | 179.8° | 180.0° |
| N4 | N10 | C26 | H43 | 0.0° | 90.0° |
| N4 | N10 | C26 | H42 | 120.0° | 150.0° |
| N4 | N10 | C26 | H44 | 120.0° | 30.0° |
| N4 | N10 | C11 | H33 | 179.7° | 179.9° |
| C14 | C5 | C9 | N6 | 174.8° | 179.9° |
| C5 | C14 | C29 | C21 | 170.4° | 180.0° |
| C5 | C14 | C21 | C18 | 174.7° | 179.8° |
| C5 | C14 | C29 | C30 | 174.3° | 179.9° |
| C5 | C14 | C21 | H38 | 5.3° | 0.0° |
| C14 | C5 | C9 | H32 | 5.2° | 0.1° |
| C5 | C14 | C29 | H47 | 5.7° | 0.0° |
| C5 | C9 | N6 | H32 | 180.0° | 180.0° |
| C5 | C9 | N6 | C7 | 2.0° | 0.0° |
| C5 | C9 | N6 | C15 | 178.0° | 179.9° |
| C9 | C5 | C14 | C29 | 17.3° | 5.0° |
| C9 | C5 | C14 | C21 | 153.0° | 175.0° |
| C9 | N6 | C7 | C15 | 180.0° | 179.9° |
| C9 | N6 | C7 | C16 | 179.7° | 179.9° |
| C9 | N6 | C15 | C23 | 179.6° | 179.9° |
| C9 | N6 | C15 | H36 | 0.3° | 0.1° |
| C7 | N6 | C15 | C23 | 0.4° | 0.0° |
| N6 | C7 | C16 | C24 | 0.3° | 0.0° |
| C7 | N6 | C15 | H36 | 179.6° | 180.0° |
| C7 | N6 | C9 | H32 | 178.0° | 180.0° |
| N6 | C7 | C16 | H37 | 179.7° | 180.0° |
| C15 | N6 | C7 | C16 | 0.3° | 0.0° |
| N6 | C15 | C23 | H36 | 180.0° | 180.0° |
| N6 | C15 | C23 | C24 | 0.1° | 0.0° |
| C15 | N6 | C9 | H32 | 2.1° | 0.1° |
| N6 | C15 | C23 | H39 | 179.9° | 179.9° |
| C7 | C16 | C24 | H37 | 180.0° | 180.0° |
| C7 | C16 | C24 | C23 | 0.7° | 0.0° |
| C7 | C16 | C24 | H40 | 179.3° | 180.0° |
| C8 | N13 | C18 | H35 | 180.0° | 180.0° |
| C8 | N13 | C18 | C31 | 125.8° | 145.2° |
| C8 | N13 | C18 | C21 | 56.8° | 34.8° |
| O17 | C8 | N13 | C18 | 10.3° | 5.4° |
| O17 | C8 | N13 | H35 | 169.7° | 174.5° |
| N10 | C26 | H43 | H42 | 120.0° | 120.0° |
| N10 | C26 | H43 | H44 | 120.0° | 120.0° |
| N10 | C26 | H42 | H44 | 120.0° | 120.0° |
| C26 | N10 | C11 | H33 | 0.5° | 0.1° |
| C11 | N10 | C26 | H43 | 179.7° | 90.0° |
| C11 | N10 | C26 | H42 | 59.8° | 30.0° |
| C11 | N10 | C26 | H44 | 60.2° | 150.0° |
| N12 | C22 | C27 | N19 | 180.0° | 179.7° |
| N12 | C22 | C28 | N20 | 179.9° | 180.0° |
| N12 | C22 | C28 | C27 | 178.3° | 179.7° |
| N12 | C22 | C28 | H46 | 0.1° | 0.0° |
| N12 | C22 | C27 | H45 | 0.1° | 0.0° |
| N13 | C18 | C21 | C14 | 179.7° | 179.8° |
| N13 | C18 | C31 | C21 | 177.5° | 180.0° |
| N13 | C18 | C31 | C30 | 178.6° | 180.0° |
| N13 | C18 | C21 | H38 | 0.3° | 0.0° |
| N13 | C18 | C31 | H49 | 1.4° | 0.0° |
| C29 | C14 | C21 | C18 | 4.3° | 0.2° |
| C14 | C29 | C30 | H47 | 180.0° | 180.0° |
| C14 | C29 | C30 | C31 | 2.1° | 0.3° |
| C29 | C14 | C21 | H38 | 175.7° | 180.0° |
| C14 | C29 | C30 | H48 | 177.9° | 180.0° |
| C14 | C21 | C18 | C31 | 2.9° | 0.2° |
| C14 | C21 | C18 | H38 | 180.0° | 179.8° |
| C21 | C14 | C29 | C30 | 3.9° | 0.1° |
| C21 | C14 | C29 | H47 | 176.1° | 180.0° |
| C15 | C23 | C24 | C16 | 0.6° | 0.0° |
| C15 | C23 | C24 | H39 | 180.0° | 179.9° |
| C15 | C23 | C24 | H40 | 179.4° | 180.0° |
| C16 | C24 | C23 | H40 | 180.0° | 180.0° |
| C16 | C24 | C23 | H39 | 179.4° | 180.0° |
| C18 | C31 | C30 | C29 | 0.7° | 0.3° |
| C18 | C31 | C30 | H49 | 180.0° | 180.0° |
| C31 | C18 | C21 | H38 | 177.1° | 180.0° |
| C31 | C18 | N13 | H35 | 54.2° | 34.7° |
| C18 | C31 | C30 | H48 | 179.3° | 180.0° |
| C21 | C18 | C31 | C30 | 1.1° | 0.0° |
| C21 | C18 | N13 | H35 | 123.2° | 145.3° |
| C21 | C18 | C31 | H49 | 178.9° | 180.0° |
| N19 | C25 | N20 | H41 | 180.0° | 179.8° |
| N19 | C25 | N20 | C28 | 1.3° | 0.0° |
| C25 | N19 | C27 | C22 | 1.3° | 0.6° |
| C25 | N19 | C27 | H45 | 178.7° | 179.8° |
| C27 | N19 | C25 | N20 | 1.2° | 0.3° |
| N19 | C27 | C22 | C28 | 1.6° | 0.5° |
| N19 | C27 | C22 | H45 | 180.0° | 179.7° |
| C27 | N19 | C25 | H41 | 178.8° | 179.9° |
| C25 | N20 | C28 | C22 | 1.7° | 0.0° |
| C25 | N20 | C28 | H46 | 178.3° | 180.0° |
| N20 | C28 | C22 | H46 | 180.0° | 180.0° |
| N20 | C28 | C22 | C27 | 1.8° | 0.3° |
| C28 | N20 | C25 | H41 | 178.6° | 179.8° |
| C28 | C22 | N12 | H34 | 10.1° | 25.4° |
| C28 | C22 | C27 | H45 | 178.4° | 179.8° |
| C27 | C22 | N12 | H34 | 168.2° | 154.3° |
| C27 | C22 | C28 | H46 | 178.2° | 179.7° |
| C24 | C23 | C15 | H36 | 179.9° | 180.0° |
| C23 | C24 | C16 | H37 | 179.2° | 180.0° |
| C29 | C30 | C31 | H48 | 180.0° | 179.7° |
| C29 | C30 | C31 | H49 | 179.3° | 179.7° |
| C31 | C30 | C29 | H47 | 177.9° | 179.7° |
| H36 | C15 | C23 | H39 | 0.1° | 0.0° |
| H40 | C24 | C16 | H37 | 0.7° | 0.0° |
| H40 | C24 | C23 | H39 | 0.6° | 0.1° |
| H43 | C26 | H42 | H44 | 120.0° | 120.0° |
| H47 | C29 | C30 | H48 | 2.1° | 0.0° |
| H48 | C30 | C31 | H49 | 0.7° | 0.0° |
