KI2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C8 | sing | 1.37Å | 1.33Å | |
| O1 | C19 | sing | 1.43Å | 1.41Å | |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C19 | sing | 1.50Å | 1.52Å | |
| C6 | C7 | doub | 1.40Å | 1.38Å | Aromatic |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | O9 | doub | 1.23Å | 1.22Å | |
| C8 | N10 | sing | 1.37Å | 1.36Å | |
| N10 | C11 | sing | 1.45Å | 1.42Å | |
| N10 | H10 | sing | 1.01Å | 1.02Å | |
| C11 | C12 | sing | 1.54Å | 1.54Å | |
| C11 | C21 | sing | 1.54Å | 1.55Å | |
| C11 | H11 | sing | 1.10Å | 1.12Å | |
| C12 | C13 | sing | 1.51Å | 1.49Å | |
| C12 | H121 | sing | 1.10Å | 1.12Å | |
| C12 | H122 | sing | 1.10Å | 1.11Å | |
| C13 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.38Å | Aromatic |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | doub | 1.39Å | 1.37Å | Aromatic |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.40Å | 1.37Å | Aromatic |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.11Å | |
| C19 | H192 | sing | 1.10Å | 1.12Å | |
| C21 | O22 | sing | 1.42Å | 1.41Å | |
| C21 | C | sing | 1.52Å | 1.55Å | |
| C21 | H21 | sing | 1.10Å | 1.11Å | |
| O22 | H22 | sing | 0.97Å | 0.95Å | |
| C | O | doub | 1.22Å | 1.22Å | |
| C | OXT | sing | 1.36Å | 70.02Å | |
| OXT | HXT | sing | 0.98Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | O1 | C19 | 120.1° | 115.8° |
| O1 | C8 | O9 | 125.6° | 124.6° |
| O1 | C8 | N10 | 110.6° | 109.4° |
| O1 | C19 | C5 | 104.6° | 109.1° |
| O1 | C19 | H191 | 114.1° | 109.1° |
| O1 | C19 | H192 | 114.0° | 109.2° |
| C3 | C2 | C7 | 119.4° | 120.1° |
| C3 | C2 | H2 | 120.8° | 120.0° |
| C2 | C3 | C4 | 122.1° | 120.0° |
| C2 | C3 | H3 | 119.6° | 120.0° |
| C7 | C2 | H2 | 119.9° | 120.0° |
| C2 | C7 | C6 | 117.1° | 120.0° |
| C2 | C7 | H7 | 121.6° | 120.1° |
| C4 | C3 | H3 | 118.3° | 120.0° |
| C3 | C4 | C5 | 120.2° | 119.7° |
| C3 | C4 | H4 | 118.9° | 119.5° |
| C5 | C4 | H4 | 120.9° | 120.8° |
| C4 | C5 | C6 | 115.2° | 120.7° |
| C4 | C5 | C19 | 122.7° | 119.7° |
| C6 | C5 | C19 | 122.1° | 119.7° |
| C5 | C6 | C7 | 125.9° | 119.7° |
| C5 | C6 | H6 | 117.8° | 120.9° |
| C5 | C19 | H191 | 114.0° | 110.9° |
| C5 | C19 | H192 | 114.0° | 110.7° |
| C7 | C6 | H6 | 116.3° | 119.5° |
| C6 | C7 | H7 | 121.3° | 120.0° |
| O9 | C8 | N10 | 123.8° | 126.0° |
| C8 | N10 | C11 | 125.5° | 123.5° |
| C8 | N10 | H10 | 115.0° | 118.3° |
| C11 | N10 | H10 | 119.5° | 118.2° |
| N10 | C11 | C12 | 109.3° | 108.6° |
| N10 | C11 | C21 | 108.7° | 108.4° |
| N10 | C11 | H11 | 110.6° | 104.7° |
| C12 | C11 | C21 | 110.9° | 115.6° |
| C12 | C11 | H11 | 108.4° | 109.2° |
| C11 | C12 | C13 | 116.3° | 114.9° |
| C11 | C12 | H121 | 109.7° | 109.2° |
| C11 | C12 | H122 | 109.7° | 110.1° |
| C21 | C11 | H11 | 109.0° | 109.9° |
| C11 | C21 | O22 | 108.6° | 110.0° |
| C11 | C21 | C | 108.2° | 113.4° |
| C11 | C21 | H21 | 111.9° | 110.7° |
| C13 | C12 | H121 | 109.7° | 107.2° |
| C13 | C12 | H122 | 109.7° | 110.2° |
| C12 | C13 | C14 | 121.5° | 119.4° |
| C12 | C13 | C18 | 122.1° | 119.4° |
| H121 | C12 | H122 | 100.5° | 104.6° |
| C14 | C13 | C18 | 116.5° | 121.2° |
| C13 | C14 | C15 | 120.6° | 119.4° |
| C13 | C14 | H14 | 120.7° | 121.1° |
| C13 | C18 | C17 | 121.3° | 119.4° |
| C13 | C18 | H18 | 119.1° | 121.1° |
| C15 | C14 | H14 | 118.8° | 119.5° |
| C14 | C15 | C16 | 122.9° | 120.0° |
| C14 | C15 | H15 | 119.0° | 120.0° |
| C16 | C15 | H15 | 118.1° | 120.0° |
| C15 | C16 | C17 | 116.4° | 120.0° |
| C15 | C16 | H16 | 121.7° | 120.0° |
| C17 | C16 | H16 | 121.9° | 120.0° |
| C16 | C17 | C18 | 122.3° | 120.0° |
| C16 | C17 | H17 | 118.2° | 119.9° |
| C18 | C17 | H17 | 119.5° | 120.0° |
| C17 | C18 | H18 | 119.6° | 119.5° |
| H191 | C19 | H192 | 96.4° | 107.9° |
| O22 | C21 | C | 112.6° | 108.4° |
| O22 | C21 | H21 | 107.6° | 107.0° |
| C21 | O22 | H22 | 108.6° | 106.8° |
| C | C21 | H21 | 107.9° | 107.2° |
| C21 | C | O | 117.7° | 124.7° |
| C21 | C | OXT | 112.0° | 112.5° |
| O | C | OXT | 83.4° | 122.8° |
| C | OXT | HXT | 112.1° | 115.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | O1 | C19 | C5 | 163.0° | 180.0° |
| O1 | C8 | O9 | N10 | 177.2° | 179.9° |
| O1 | C8 | N10 | C11 | 178.3° | 180.0° |
| O1 | C8 | N10 | H10 | 1.6° | 0.1° |
| C8 | O1 | C19 | H191 | 71.8° | 58.7° |
| C8 | O1 | C19 | H192 | 37.7° | 59.0° |
| O1 | C19 | C5 | C4 | 80.7° | 89.9° |
| O1 | C19 | C5 | C6 | 99.1° | 89.9° |
| O1 | C19 | C5 | H191 | 125.3° | 120.1° |
| O1 | C19 | C5 | H192 | 125.2° | 120.1° |
| C19 | O1 | C8 | O9 | 3.3° | 0.0° |
| C19 | O1 | C8 | N10 | 179.2° | 180.0° |
| O1 | C19 | H191 | H192 | 120.0° | 118.5° |
| C3 | C2 | C7 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.1° |
| C2 | C3 | C4 | H4 | 179.6° | 180.0° |
| C3 | C2 | C7 | C6 | 0.0° | 0.1° |
| C3 | C2 | C7 | H7 | 180.0° | 180.0° |
| C7 | C2 | C3 | C4 | 0.1° | 0.1° |
| C7 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C7 | C6 | C5 | 0.0° | 0.1° |
| C2 | C7 | C6 | H7 | 180.0° | 180.0° |
| C2 | C7 | C6 | H6 | 180.0° | 180.0° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.0° |
| H2 | C2 | C7 | C6 | 180.0° | 180.0° |
| H2 | C2 | C7 | H7 | 0.0° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.4° | 0.1° |
| C3 | C4 | C5 | C19 | 179.8° | 180.0° |
| H3 | C3 | C4 | C5 | 179.6° | 180.0° |
| H3 | C3 | C4 | H4 | 0.4° | 0.0° |
| C4 | C5 | C6 | C19 | 179.8° | 179.9° |
| C4 | C5 | C6 | C7 | 0.2° | 0.1° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| C4 | C5 | C19 | H191 | 44.5° | 30.2° |
| C4 | C5 | C19 | H192 | 154.0° | 149.9° |
| H4 | C4 | C5 | C6 | 179.6° | 180.0° |
| H4 | C4 | C5 | C19 | 0.2° | 0.1° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | H7 | 180.0° | 179.9° |
| C6 | C5 | C19 | H191 | 135.6° | 149.9° |
| C6 | C5 | C19 | H192 | 26.2° | 30.2° |
| C19 | C5 | C6 | C7 | 179.9° | 180.0° |
| C19 | C5 | C6 | H6 | 0.1° | 0.1° |
| C5 | C19 | H191 | H192 | 120.0° | 121.4° |
| H6 | C6 | C7 | H7 | 0.0° | 0.0° |
| O9 | C8 | N10 | C11 | 4.1° | 0.1° |
| O9 | C8 | N10 | H10 | 175.9° | 180.0° |
| C8 | N10 | C11 | H10 | 180.0° | 179.9° |
| C8 | N10 | C11 | C12 | 116.1° | 116.6° |
| C8 | N10 | C11 | C21 | 122.7° | 117.2° |
| C8 | N10 | C11 | H11 | 3.1° | 0.1° |
| N10 | C11 | C12 | C21 | 119.8° | 122.0° |
| N10 | C11 | C12 | H11 | 120.6° | 113.6° |
| N10 | C11 | C21 | H11 | 120.6° | 113.8° |
| N10 | C11 | C12 | C13 | 179.7° | 73.6° |
| N10 | C11 | C12 | H121 | 55.0° | 165.9° |
| N10 | C11 | C12 | H122 | 54.4° | 51.6° |
| N10 | C11 | C21 | O22 | 47.1° | 67.6° |
| N10 | C11 | C21 | C | 75.4° | 53.9° |
| N10 | C11 | C21 | H21 | 165.8° | 174.3° |
| H10 | N10 | C11 | C12 | 63.9° | 63.5° |
| H10 | N10 | C11 | C21 | 57.2° | 62.8° |
| H10 | N10 | C11 | H11 | 176.9° | 180.0° |
| C12 | C11 | C21 | H11 | 119.2° | 124.1° |
| C11 | C12 | C13 | H121 | 125.3° | 121.6° |
| C11 | C12 | C13 | H122 | 125.3° | 125.2° |
| C11 | C12 | H121 | H122 | 115.5° | 117.9° |
| C11 | C12 | C13 | C14 | 131.6° | 90.0° |
| C11 | C12 | C13 | C18 | 47.0° | 90.0° |
| C12 | C11 | C21 | O22 | 73.1° | 54.5° |
| C12 | C11 | C21 | C | 164.4° | 176.0° |
| C12 | C11 | C21 | H21 | 45.6° | 63.6° |
| C21 | C11 | C12 | C13 | 60.5° | 164.5° |
| C21 | C11 | C12 | H121 | 64.8° | 44.0° |
| C21 | C11 | C12 | H122 | 174.2° | 70.3° |
| C11 | C21 | O22 | C | 119.8° | 124.4° |
| C11 | C21 | O22 | H21 | 121.4° | 120.3° |
| C11 | C21 | C | H21 | 121.4° | 122.4° |
| C11 | C21 | O22 | H22 | 180.0° | 33.2° |
| C11 | C21 | C | O | 78.8° | 117.5° |
| C11 | C21 | C | OXT | 172.9° | 64.3° |
| H11 | C11 | C12 | C13 | 59.1° | 40.0° |
| H11 | C11 | C12 | H121 | 175.6° | 80.5° |
| H11 | C11 | C12 | H122 | 66.1° | 165.2° |
| H11 | C11 | C21 | O22 | 167.7° | 178.6° |
| H11 | C11 | C21 | C | 45.2° | 60.0° |
| H11 | C11 | C21 | H21 | 73.6° | 60.5° |
| C13 | C12 | H121 | H122 | 115.5° | 117.0° |
| C12 | C13 | C14 | C18 | 178.7° | 180.0° |
| C12 | C13 | C14 | C15 | 179.6° | 180.0° |
| C12 | C13 | C14 | H14 | 0.4° | 0.0° |
| C12 | C13 | C18 | C17 | 179.2° | 180.0° |
| C12 | C13 | C18 | H18 | 0.8° | 0.0° |
| H121 | C12 | C13 | C14 | 6.4° | 31.5° |
| H121 | C12 | C13 | C18 | 172.3° | 148.4° |
| H122 | C12 | C13 | C14 | 103.1° | 144.8° |
| H122 | C12 | C13 | C18 | 78.3° | 35.1° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.4° | 0.0° |
| C13 | C14 | C15 | H15 | 179.6° | 180.0° |
| C14 | C13 | C18 | C17 | 2.1° | 0.0° |
| C14 | C13 | C18 | H18 | 177.9° | 180.0° |
| C18 | C13 | C14 | C15 | 1.7° | 0.0° |
| C18 | C13 | C14 | H14 | 178.3° | 180.0° |
| C13 | C18 | C17 | C16 | 0.5° | 0.0° |
| C13 | C18 | C17 | H18 | 180.0° | 180.0° |
| C13 | C18 | C17 | H17 | 179.5° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 2.1° | 0.0° |
| C14 | C15 | C16 | H16 | 177.9° | 180.0° |
| H14 | C14 | C15 | C16 | 179.6° | 180.0° |
| H14 | C14 | C15 | H15 | 0.4° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 1.6° | 0.0° |
| C15 | C16 | C17 | H17 | 178.4° | 180.0° |
| H15 | C15 | C16 | C17 | 178.0° | 180.0° |
| H15 | C15 | C16 | H16 | 2.0° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | H18 | 179.5° | 180.0° |
| H16 | C16 | C17 | C18 | 178.4° | 180.0° |
| H16 | C16 | C17 | H17 | 1.6° | 0.0° |
| H17 | C17 | C18 | H18 | 0.5° | 0.0° |
| O22 | C21 | C | H21 | 118.6° | 115.2° |
| O22 | C21 | C | O | 161.2° | 4.9° |
| O22 | C21 | C | OXT | 67.1° | 173.3° |
| C | C21 | O22 | H22 | 60.2° | 157.6° |
| C21 | C | O | OXT | 111.4° | 178.0° |
| C21 | C | OXT | HXT | 180.0° | 178.2° |
| H21 | C21 | O22 | H22 | 58.6° | 87.1° |
| H21 | C21 | C | O | 42.6° | 120.0° |
| H21 | C21 | C | OXT | 51.5° | 58.1° |
| O | C | OXT | HXT | 62.8° | 0.0° |
