KI9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C10 | sing | 1.74Å | 1.79Å | |
| C10 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | CL2 | sing | 1.74Å | 1.79Å | |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | CL3 | sing | 1.74Å | 1.79Å | |
| C8 | C7 | sing | 1.40Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.37Å | Aromatic |
| C11 | O14 | sing | 1.36Å | 1.35Å | |
| C12 | C7 | doub | 1.40Å | 1.37Å | Aromatic |
| C12 | N13 | sing | 1.39Å | 1.35Å | Aromatic |
| C7 | C4 | sing | 1.48Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.36Å | Aromatic |
| C3 | N13 | sing | 1.38Å | 1.36Å | Aromatic |
| C2 | CL5 | sing | 1.74Å | 1.77Å | |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | CL6 | sing | 1.74Å | 1.79Å | |
| C6 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| O14 | H14 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N13 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C10 | C9 | 126.1° | 119.8° |
| CL1 | C10 | C11 | 113.7° | 119.7° |
| C9 | C10 | C11 | 120.2° | 120.5° |
| C10 | C9 | CL2 | 121.8° | 119.9° |
| C10 | C9 | C8 | 119.4° | 120.2° |
| C10 | C11 | C12 | 120.4° | 119.9° |
| C10 | C11 | O14 | 119.3° | 120.1° |
| CL2 | C9 | C8 | 118.8° | 119.9° |
| C9 | C8 | CL3 | 123.9° | 120.1° |
| C9 | C8 | C7 | 118.6° | 119.9° |
| CL3 | C8 | C7 | 117.5° | 120.0° |
| C8 | C7 | C12 | 121.6° | 120.1° |
| C8 | C7 | C4 | 129.0° | 133.4° |
| C12 | C11 | O14 | 120.3° | 120.0° |
| C11 | C12 | C7 | 119.8° | 119.3° |
| C11 | C12 | N13 | 133.9° | 132.3° |
| C11 | O14 | H14 | 109.5° | 114.0° |
| C7 | C12 | N13 | 106.3° | 108.4° |
| C12 | C7 | C4 | 109.5° | 106.5° |
| C12 | N13 | C3 | 109.5° | 110.2° |
| C12 | N13 | H13 | 125.2° | 124.9° |
| C7 | C4 | C3 | 106.4° | 106.5° |
| C7 | C4 | C5 | 131.7° | 133.4° |
| C3 | C4 | C5 | 121.9° | 120.1° |
| C4 | C3 | C2 | 119.6° | 119.3° |
| C4 | C3 | N13 | 108.3° | 108.4° |
| C4 | C5 | C6 | 117.1° | 119.8° |
| C4 | C5 | H5 | 121.5° | 120.1° |
| C2 | C3 | N13 | 132.1° | 132.4° |
| C3 | C2 | CL5 | 116.1° | 120.0° |
| C3 | C2 | C1 | 121.0° | 120.1° |
| C3 | N13 | H13 | 125.3° | 124.9° |
| CL5 | C2 | C1 | 122.9° | 120.0° |
| C2 | C1 | C6 | 119.8° | 120.6° |
| C2 | C1 | H1 | 120.1° | 119.7° |
| C5 | C6 | CL6 | 124.4° | 119.9° |
| C5 | C6 | C1 | 120.6° | 120.2° |
| C6 | C5 | H5 | 121.4° | 120.1° |
| CL6 | C6 | C1 | 115.1° | 119.9° |
| C6 | C1 | H1 | 120.1° | 119.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C10 | C9 | C11 | 179.9° | 179.8° |
| CL1 | C10 | C9 | CL2 | 0.3° | 0.0° |
| CL1 | C10 | C9 | C8 | 180.0° | 180.0° |
| CL1 | C10 | C11 | C12 | 179.8° | 180.0° |
| CL1 | C10 | C11 | O14 | 0.4° | 0.1° |
| C10 | C9 | CL2 | C8 | 179.6° | 180.0° |
| C10 | C9 | C8 | CL3 | 179.8° | 179.9° |
| C10 | C9 | C8 | C7 | 0.3° | 0.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.2° |
| C9 | C10 | C11 | O14 | 179.5° | 179.7° |
| C11 | C10 | C9 | CL2 | 179.7° | 179.8° |
| C11 | C10 | C9 | C8 | 0.1° | 0.2° |
| C10 | C11 | C12 | O14 | 179.4° | 179.9° |
| C10 | C11 | C12 | C7 | 0.1° | 0.0° |
| C10 | C11 | C12 | N13 | 179.9° | 179.9° |
| C10 | C11 | O14 | H14 | 26.6° | 90.1° |
| CL2 | C9 | C8 | CL3 | 0.2° | 0.1° |
| CL2 | C9 | C8 | C7 | 179.9° | 180.0° |
| C9 | C8 | CL3 | C7 | 179.9° | 179.9° |
| C9 | C8 | C7 | C12 | 0.3° | 0.2° |
| C9 | C8 | C7 | C4 | 179.9° | 179.9° |
| CL3 | C8 | C7 | C12 | 179.8° | 179.7° |
| CL3 | C8 | C7 | C4 | 0.0° | 0.0° |
| C8 | C7 | C12 | C11 | 0.1° | 0.2° |
| C8 | C7 | C12 | C4 | 179.8° | 179.8° |
| C8 | C7 | C12 | N13 | 179.7° | 179.8° |
| C8 | C7 | C4 | C3 | 179.8° | 180.0° |
| C8 | C7 | C4 | C5 | 0.2° | 0.1° |
| C11 | C12 | C7 | N13 | 179.8° | 179.9° |
| C11 | C12 | C7 | C4 | 179.9° | 180.0° |
| C11 | C12 | N13 | C3 | 179.9° | 179.8° |
| C12 | C11 | O14 | H14 | 152.8° | 90.0° |
| C11 | C12 | N13 | H13 | 0.1° | 0.0° |
| O14 | C11 | C12 | C7 | 179.5° | 179.9° |
| O14 | C11 | C12 | N13 | 0.7° | 0.0° |
| C12 | C7 | C4 | C3 | 0.0° | 0.2° |
| C12 | C7 | C4 | C5 | 180.0° | 179.8° |
| C7 | C12 | N13 | C3 | 0.1° | 0.3° |
| C7 | C12 | N13 | H13 | 179.9° | 179.9° |
| N13 | C12 | C7 | C4 | 0.1° | 0.0° |
| C12 | N13 | C3 | C4 | 0.1° | 0.4° |
| C12 | N13 | C3 | C2 | 179.6° | 180.0° |
| C12 | N13 | C3 | H13 | 180.0° | 179.8° |
| C7 | C4 | C3 | C5 | 180.0° | 180.0° |
| C7 | C4 | C3 | C2 | 179.6° | 180.0° |
| C7 | C4 | C3 | N13 | 0.0° | 0.4° |
| C7 | C4 | C5 | C6 | 179.7° | 180.0° |
| C7 | C4 | C5 | H5 | 0.3° | 0.0° |
| C4 | C3 | C2 | N13 | 179.5° | 179.5° |
| C4 | C3 | C2 | CL5 | 179.3° | 180.0° |
| C4 | C3 | C2 | C1 | 0.3° | 0.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C5 | H5 | 179.7° | 180.0° |
| C4 | C3 | N13 | H13 | 179.9° | 179.8° |
| C5 | C4 | C3 | C2 | 0.4° | 0.0° |
| C5 | C4 | C3 | N13 | 179.9° | 179.6° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | CL6 | 179.7° | 180.0° |
| C4 | C5 | C6 | C1 | 0.1° | 0.0° |
| C3 | C2 | CL5 | C1 | 179.7° | 180.0° |
| C3 | C2 | C1 | C6 | 0.2° | 0.0° |
| C3 | C2 | C1 | H1 | 179.9° | 179.9° |
| C2 | C3 | N13 | H13 | 0.4° | 0.2° |
| N13 | C3 | C2 | CL5 | 0.1° | 0.5° |
| N13 | C3 | C2 | C1 | 179.8° | 179.5° |
| CL5 | C2 | C1 | C6 | 179.5° | 180.0° |
| CL5 | C2 | C1 | H1 | 0.5° | 0.1° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | CL6 | 179.7° | 180.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.9° |
| C5 | C6 | CL6 | C1 | 179.6° | 180.0° |
| C5 | C6 | C1 | H1 | 180.0° | 179.9° |
| CL6 | C6 | C5 | H5 | 0.3° | 0.0° |
| CL6 | C6 | C1 | H1 | 0.3° | 0.0° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
