KI1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | S | sing | 1.81Å | 1.81Å | |
| C1 | C2 | sing | 1.53Å | 1.46Å | |
| O2 | C3 | doub | 1.21Å | 1.22Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | N | sing | 1.35Å | 1.35Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| N | C6 | sing | 1.47Å | 1.47Å | |
| N | C4 | sing | 1.47Å | 1.47Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| CL | C13 | sing | 1.74Å | 1.73Å | |
| C13 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.53Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.54Å | 1.52Å | |
| C8 | C5 | sing | 1.53Å | 1.53Å | |
| C8 | O1 | sing | 1.43Å | 1.43Å | |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.50Å | |
| C12 | F1 | sing | 1.40Å | 1.33Å | |
| C12 | F2 | sing | 1.40Å | 1.32Å | |
| C12 | F3 | sing | 1.40Å | 1.32Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| S | H5 | sing | 1.35Å | 1.30Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| O1 | H10 | sing | 0.97Å | 0.95Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C10 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S | C1 | C2 | 108.5° | 109.4° |
| S | C1 | H3 | 109.7° | 109.4° |
| S | C1 | H4 | 109.7° | 109.5° |
| C1 | S | H5 | 102.0° | 103.0° |
| C1 | C2 | C3 | 134.1° | 109.4° |
| C1 | C2 | H1 | 103.0° | 109.5° |
| C1 | C2 | H2 | 103.0° | 109.5° |
| C2 | C1 | H3 | 109.7° | 109.5° |
| C2 | C1 | H4 | 109.7° | 109.5° |
| O2 | C3 | C2 | 120.3° | 120.0° |
| O2 | C3 | N | 121.7° | 120.0° |
| C2 | C3 | N | 118.0° | 120.0° |
| C3 | C2 | H1 | 103.0° | 109.5° |
| C3 | C2 | H2 | 103.0° | 109.5° |
| C3 | N | C6 | 124.3° | 120.6° |
| C3 | N | C4 | 124.6° | 120.6° |
| C15 | C14 | C13 | 119.8° | 120.0° |
| C14 | C15 | C9 | 121.0° | 120.0° |
| C14 | C15 | H15 | 119.5° | 120.0° |
| C15 | C14 | H16 | 120.1° | 120.0° |
| C14 | C13 | CL | 118.1° | 120.0° |
| C14 | C13 | C11 | 120.8° | 120.0° |
| C13 | C14 | H16 | 120.1° | 120.0° |
| C15 | C9 | C8 | 121.8° | 120.0° |
| C15 | C9 | C10 | 117.8° | 120.0° |
| C9 | C15 | H15 | 119.5° | 120.0° |
| C6 | N | C4 | 111.0° | 118.7° |
| N | C6 | C7 | 111.1° | 108.8° |
| N | C6 | H6 | 109.0° | 109.7° |
| N | C6 | H7 | 109.1° | 109.6° |
| N | C4 | C5 | 109.9° | 108.5° |
| N | C4 | H13 | 109.4° | 109.6° |
| N | C4 | H14 | 109.3° | 109.6° |
| C6 | C7 | C8 | 111.2° | 109.3° |
| C7 | C6 | H6 | 109.1° | 109.6° |
| C7 | C6 | H7 | 109.1° | 109.7° |
| C6 | C7 | H8 | 109.0° | 109.4° |
| C6 | C7 | H9 | 109.0° | 109.5° |
| C7 | C8 | C9 | 112.0° | 109.4° |
| C7 | C8 | C5 | 110.1° | 109.5° |
| C7 | C8 | O1 | 107.8° | 109.5° |
| C8 | C7 | H8 | 109.1° | 109.5° |
| C8 | C7 | H9 | 109.1° | 109.5° |
| CL | C13 | C11 | 121.1° | 120.0° |
| C13 | C11 | C10 | 118.0° | 119.9° |
| C13 | C11 | C12 | 122.2° | 120.0° |
| C8 | C9 | C10 | 120.4° | 120.0° |
| C9 | C8 | C5 | 111.0° | 109.4° |
| C9 | C8 | O1 | 109.0° | 109.5° |
| C9 | C10 | C11 | 122.6° | 120.0° |
| C9 | C10 | H17 | 118.7° | 120.0° |
| C4 | C5 | C8 | 117.0° | 109.2° |
| C4 | C5 | H11 | 107.6° | 109.6° |
| C4 | C5 | H12 | 107.6° | 109.4° |
| C5 | C4 | H13 | 109.3° | 109.8° |
| C5 | C4 | H14 | 109.3° | 109.7° |
| C5 | C8 | O1 | 106.8° | 109.5° |
| C8 | C5 | H11 | 107.5° | 109.5° |
| C8 | C5 | H12 | 107.6° | 109.5° |
| C8 | O1 | H10 | 109.5° | 114.0° |
| C10 | C11 | C12 | 119.8° | 120.0° |
| C11 | C10 | H17 | 118.7° | 120.0° |
| C11 | C12 | F1 | 112.5° | 109.5° |
| C11 | C12 | F2 | 111.4° | 109.5° |
| C11 | C12 | F3 | 113.1° | 109.5° |
| F1 | C12 | F2 | 106.5° | 109.5° |
| F1 | C12 | F3 | 103.5° | 109.5° |
| F2 | C12 | F3 | 109.5° | 109.5° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.5° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H11 | C5 | H12 | 109.5° | 109.5° |
| H13 | C4 | H14 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C1 | C2 | H3 | 119.8° | 119.9° |
| S | C1 | C2 | H4 | 119.9° | 120.0° |
| S | C1 | C2 | C3 | 77.4° | 180.0° |
| S | C1 | C2 | H1 | 159.5° | 60.0° |
| S | C1 | C2 | H2 | 45.6° | 60.0° |
| S | C1 | H3 | H4 | 120.4° | 120.0° |
| C1 | C2 | C3 | O2 | 51.8° | 0.0° |
| C1 | C2 | C3 | H1 | 123.0° | 120.0° |
| C1 | C2 | C3 | H2 | 123.0° | 120.0° |
| C1 | C2 | C3 | N | 127.5° | 179.7° |
| C1 | C2 | H1 | H2 | 109.1° | 120.0° |
| C2 | C1 | H3 | H4 | 120.4° | 120.0° |
| C2 | C1 | S | H5 | 180.0° | 180.0° |
| O2 | C3 | C2 | N | 179.4° | 179.7° |
| O2 | C3 | N | C6 | 4.0° | 0.0° |
| O2 | C3 | N | C4 | 179.7° | 179.7° |
| O2 | C3 | C2 | H1 | 71.2° | 120.0° |
| O2 | C3 | C2 | H2 | 174.9° | 120.0° |
| C2 | C3 | N | C6 | 175.4° | 179.7° |
| C2 | C3 | N | C4 | 0.9° | 0.6° |
| C3 | C2 | H1 | H2 | 109.1° | 120.0° |
| C3 | C2 | C1 | H3 | 42.4° | 60.0° |
| C3 | C2 | C1 | H4 | 162.7° | 60.0° |
| C3 | N | C6 | C4 | 176.7° | 179.7° |
| C3 | N | C6 | C7 | 112.6° | 126.4° |
| C3 | N | C4 | C5 | 119.2° | 126.4° |
| N | C3 | C2 | H1 | 109.4° | 59.7° |
| N | C3 | C2 | H2 | 4.5° | 60.3° |
| C3 | N | C6 | H6 | 7.6° | 6.6° |
| C3 | N | C6 | H7 | 127.1° | 113.7° |
| C3 | N | C4 | H13 | 120.7° | 113.8° |
| C3 | N | C4 | H14 | 0.8° | 6.6° |
| C15 | C14 | C13 | H16 | 180.0° | 179.9° |
| C14 | C15 | C9 | H15 | 180.0° | 180.0° |
| C15 | C14 | C13 | CL | 179.2° | 180.0° |
| C15 | C14 | C13 | C11 | 0.5° | 0.0° |
| C14 | C15 | C9 | C8 | 178.9° | 180.0° |
| C14 | C15 | C9 | C10 | 0.4° | 0.2° |
| C13 | C14 | C15 | C9 | 0.8° | 0.0° |
| C14 | C13 | CL | C11 | 179.7° | 180.0° |
| C14 | C13 | C11 | C10 | 0.2° | 0.2° |
| C14 | C13 | C11 | C12 | 177.2° | 180.0° |
| C13 | C14 | C15 | H15 | 179.2° | 180.0° |
| C15 | C9 | C8 | C7 | 38.4° | 29.7° |
| C15 | C9 | C8 | C10 | 178.5° | 179.7° |
| C15 | C9 | C8 | C5 | 85.0° | 90.3° |
| C15 | C9 | C8 | O1 | 157.7° | 149.7° |
| C15 | C9 | C10 | C11 | 0.4° | 0.5° |
| C9 | C15 | C14 | H16 | 179.1° | 179.9° |
| C15 | C9 | C10 | H17 | 179.6° | 179.7° |
| N | C6 | C7 | H6 | 120.2° | 119.9° |
| N | C6 | C7 | H7 | 120.2° | 119.8° |
| N | C6 | C7 | C8 | 58.4° | 54.6° |
| C6 | N | C4 | C5 | 57.5° | 53.9° |
| N | C6 | H6 | H7 | 119.3° | 120.3° |
| N | C6 | C7 | H8 | 61.9° | 65.4° |
| N | C6 | C7 | H9 | 178.7° | 174.6° |
| C6 | N | C4 | H13 | 62.6° | 66.0° |
| C6 | N | C4 | H14 | 177.5° | 173.7° |
| C4 | N | C6 | C7 | 64.1° | 53.8° |
| N | C4 | C5 | H13 | 120.0° | 119.8° |
| N | C4 | C5 | H14 | 120.0° | 119.7° |
| N | C4 | C5 | C8 | 49.2° | 54.9° |
| C4 | N | C6 | H6 | 175.7° | 173.7° |
| C4 | N | C6 | H7 | 56.1° | 66.1° |
| N | C4 | C5 | H11 | 170.3° | 65.1° |
| N | C4 | C5 | H12 | 71.9° | 174.8° |
| N | C4 | H13 | H14 | 119.8° | 120.3° |
| C6 | C7 | C8 | H8 | 120.3° | 119.9° |
| C6 | C7 | C8 | H9 | 120.2° | 120.0° |
| C6 | C7 | C8 | C9 | 170.9° | 178.7° |
| C6 | C7 | C8 | C5 | 46.9° | 61.4° |
| C6 | C7 | C8 | O1 | 69.2° | 58.7° |
| C7 | C6 | H6 | H7 | 119.3° | 120.4° |
| C6 | C7 | H8 | H9 | 119.2° | 120.1° |
| C7 | C8 | C9 | C5 | 123.4° | 120.0° |
| C7 | C8 | C9 | O1 | 119.2° | 120.0° |
| C7 | C8 | C9 | C10 | 143.1° | 150.0° |
| C7 | C8 | C5 | C4 | 44.2° | 61.5° |
| C7 | C8 | C5 | O1 | 116.8° | 120.0° |
| C8 | C7 | C6 | H6 | 178.6° | 174.5° |
| C8 | C7 | C6 | H7 | 61.8° | 65.2° |
| C8 | C7 | H8 | H9 | 119.2° | 120.1° |
| C7 | C8 | O1 | H10 | 180.0° | 179.9° |
| C7 | C8 | C5 | H11 | 165.3° | 58.5° |
| C7 | C8 | C5 | H12 | 76.9° | 178.7° |
| CL | C13 | C11 | C10 | 179.9° | 179.8° |
| CL | C13 | C11 | C12 | 2.4° | 0.0° |
| CL | C13 | C14 | H16 | 0.9° | 0.1° |
| C13 | C11 | C10 | C9 | 0.7° | 0.5° |
| C13 | C11 | C10 | C12 | 177.5° | 179.8° |
| C13 | C11 | C12 | F1 | 63.0° | 180.0° |
| C13 | C11 | C12 | F2 | 56.4° | 60.0° |
| C13 | C11 | C12 | F3 | 179.8° | 60.0° |
| C11 | C13 | C14 | H16 | 179.4° | 179.9° |
| C13 | C11 | C10 | H17 | 179.3° | 179.7° |
| C9 | C8 | C5 | C4 | 168.7° | 178.5° |
| C9 | C8 | C5 | O1 | 118.7° | 120.0° |
| C8 | C9 | C10 | C11 | 178.1° | 179.7° |
| C9 | C8 | C7 | H8 | 50.6° | 61.4° |
| C9 | C8 | C7 | H9 | 68.9° | 58.7° |
| C9 | C8 | O1 | H10 | 58.2° | 60.0° |
| C9 | C8 | C5 | H11 | 70.2° | 61.4° |
| C9 | C8 | C5 | H12 | 47.6° | 58.7° |
| C8 | C9 | C15 | H15 | 1.1° | 0.0° |
| C8 | C9 | C10 | H17 | 1.8° | 0.0° |
| C10 | C9 | C8 | C5 | 93.5° | 90.0° |
| C10 | C9 | C8 | O1 | 23.9° | 30.0° |
| C9 | C10 | C11 | H17 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 176.8° | 179.7° |
| C10 | C9 | C15 | H15 | 179.7° | 179.7° |
| C4 | C5 | C8 | H11 | 121.1° | 120.1° |
| C4 | C5 | C8 | H12 | 121.1° | 119.8° |
| C4 | C5 | C8 | O1 | 72.6° | 58.5° |
| C4 | C5 | H11 | H12 | 116.6° | 120.1° |
| C5 | C4 | H13 | H14 | 119.8° | 120.6° |
| C5 | C8 | C7 | H8 | 73.3° | 58.6° |
| C5 | C8 | C7 | H9 | 167.2° | 178.6° |
| C5 | C8 | O1 | H10 | 61.7° | 60.0° |
| C8 | C5 | H11 | H12 | 116.6° | 120.1° |
| C8 | C5 | C4 | H13 | 70.8° | 64.9° |
| C8 | C5 | C4 | H14 | 169.2° | 174.6° |
| O1 | C8 | C7 | H8 | 170.5° | 178.6° |
| O1 | C8 | C7 | H9 | 51.0° | 61.3° |
| O1 | C8 | C5 | H11 | 48.5° | 178.6° |
| O1 | C8 | C5 | H12 | 166.3° | 61.3° |
| C10 | C11 | C12 | F1 | 119.6° | 0.2° |
| C10 | C11 | C12 | F2 | 121.0° | 120.2° |
| C10 | C11 | C12 | F3 | 2.8° | 119.8° |
| C11 | C12 | F1 | F2 | 122.3° | 120.0° |
| C11 | C12 | F1 | F3 | 122.4° | 120.0° |
| C11 | C12 | F2 | F3 | 125.8° | 120.0° |
| C12 | C11 | C10 | H17 | 3.2° | 0.0° |
| F1 | C12 | F2 | F3 | 111.2° | 120.0° |
| H1 | C2 | C1 | H3 | 80.6° | 180.0° |
| H1 | C2 | C1 | H4 | 39.7° | 60.0° |
| H2 | C2 | C1 | H3 | 165.5° | 59.9° |
| H2 | C2 | C1 | H4 | 74.2° | 180.0° |
| H3 | C1 | S | H5 | 60.2° | 60.1° |
| H4 | C1 | S | H5 | 60.1° | 60.0° |
| H6 | C6 | C7 | H8 | 58.4° | 54.5° |
| H6 | C6 | C7 | H9 | 61.1° | 65.5° |
| H7 | C6 | C7 | H8 | 177.9° | 174.8° |
| H7 | C6 | C7 | H9 | 58.4° | 54.8° |
| H11 | C5 | C4 | H13 | 50.2° | 175.1° |
| H11 | C5 | C4 | H14 | 69.7° | 54.6° |
| H12 | C5 | C4 | H13 | 168.1° | 55.0° |
| H12 | C5 | C4 | H14 | 48.1° | 65.6° |
| H15 | C15 | C14 | H16 | 0.8° | 0.1° |
