KIH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.43Å | |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.49Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C1 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | C8 | sing | 1.48Å | 1.49Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | N | doub | 1.31Å | 1.32Å | Aromatic |
| C8 | C22 | doub | 1.40Å | 1.41Å | Aromatic |
| N | N1 | sing | 1.40Å | 1.38Å | Aromatic |
| C22 | N1 | sing | 1.37Å | 1.38Å | Aromatic |
| C22 | N3 | sing | 1.34Å | 1.34Å | Aromatic |
| N1 | C11 | sing | 1.37Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | O1 | sing | 1.36Å | 1.37Å | |
| N3 | C20 | doub | 1.32Å | 1.33Å | Aromatic |
| N2 | C11 | sing | 1.38Å | 1.35Å | |
| N2 | C12 | sing | 1.47Å | 1.46Å | |
| C11 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C20 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.51Å | 1.50Å | |
| O1 | C7 | sing | 1.43Å | 1.43Å | |
| C13 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | O2 | sing | 1.36Å | 1.42Å | |
| O2 | S | sing | 1.52Å | 1.60Å | |
| O4 | S | doub | 1.42Å | 1.41Å | |
| S | O3 | doub | 1.42Å | 1.40Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| C3 | H21 | sing | 1.08Å | 1.08Å | |
| C2 | H22 | sing | 1.08Å | 1.08Å | |
| C | H23 | sing | 1.09Å | 1.10Å | |
| C | H24 | sing | 1.09Å | 1.10Å | |
| C | H25 | sing | 1.09Å | 1.10Å | |
| S | F1 | sing | 1.61Å | 1.61Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 118.0° | 117.0° |
| O | C | H23 | 109.5° | 109.5° |
| O | C | H24 | 109.5° | 109.5° |
| O | C | H25 | 109.4° | 109.5° |
| C3 | C2 | C1 | 119.6° | 120.2° |
| C2 | C3 | C4 | 120.8° | 120.0° |
| C2 | C3 | H21 | 119.6° | 120.0° |
| C3 | C2 | H22 | 120.2° | 119.9° |
| C2 | C1 | O | 125.3° | 119.9° |
| C2 | C1 | C6 | 119.8° | 120.1° |
| C1 | C2 | H22 | 120.2° | 119.9° |
| C3 | C4 | C8 | 121.7° | 120.1° |
| C3 | C4 | C5 | 119.5° | 119.9° |
| C4 | C3 | H21 | 119.6° | 120.0° |
| C10 | C9 | C8 | 129.1° | 125.6° |
| C10 | C9 | N | 118.8° | 125.6° |
| C9 | C10 | H5 | 109.5° | 109.5° |
| C9 | C10 | H6 | 109.5° | 109.5° |
| C9 | C10 | H7 | 109.5° | 109.5° |
| O | C1 | C6 | 114.9° | 120.0° |
| C1 | C6 | C5 | 119.9° | 120.0° |
| C1 | C6 | O1 | 115.4° | 119.9° |
| C8 | C4 | C5 | 118.8° | 120.0° |
| C4 | C8 | C9 | 129.5° | 126.4° |
| C4 | C8 | C22 | 125.4° | 126.4° |
| C4 | C5 | C6 | 120.5° | 119.8° |
| C4 | C5 | H1 | 119.8° | 120.1° |
| C8 | C9 | N | 112.1° | 108.8° |
| C9 | C8 | C22 | 105.1° | 107.3° |
| C9 | N | N1 | 105.4° | 109.2° |
| C8 | C22 | N1 | 105.7° | 106.7° |
| C8 | C22 | N3 | 131.8° | 132.5° |
| N | N1 | C22 | 111.8° | 108.0° |
| N | N1 | C11 | 125.3° | 132.3° |
| N1 | C22 | N3 | 122.5° | 120.8° |
| C22 | N1 | C11 | 122.9° | 119.7° |
| C22 | N3 | C20 | 116.2° | 121.2° |
| N1 | C11 | N2 | 119.4° | 120.6° |
| N1 | C11 | C19 | 114.1° | 118.8° |
| C5 | C6 | O1 | 124.7° | 120.0° |
| C6 | C5 | H1 | 119.7° | 120.1° |
| C6 | O1 | C7 | 118.2° | 116.9° |
| N3 | C20 | C19 | 123.0° | 120.3° |
| N3 | C20 | C21 | 116.9° | 119.8° |
| C11 | N2 | C12 | 121.5° | 120.0° |
| N2 | C11 | C19 | 126.4° | 120.6° |
| C11 | N2 | H19 | 106.4° | 120.0° |
| N2 | C12 | C13 | 115.2° | 109.5° |
| N2 | C12 | H17 | 108.0° | 109.4° |
| N2 | C12 | H18 | 108.0° | 109.4° |
| C12 | N2 | H19 | 106.4° | 120.0° |
| C11 | C19 | C20 | 121.3° | 119.2° |
| C11 | C19 | H20 | 119.3° | 120.4° |
| C12 | C13 | C18 | 120.4° | 119.9° |
| C12 | C13 | C14 | 121.2° | 119.9° |
| C13 | C12 | H17 | 108.0° | 109.5° |
| C13 | C12 | H18 | 108.0° | 109.5° |
| C19 | C20 | C21 | 120.2° | 119.9° |
| C20 | C19 | H20 | 119.4° | 120.4° |
| C20 | C21 | H10 | 109.5° | 109.5° |
| C20 | C21 | H11 | 109.5° | 109.4° |
| C20 | C21 | H12 | 109.5° | 109.5° |
| O1 | C7 | H2 | 109.5° | 109.5° |
| O1 | C7 | H3 | 109.5° | 109.5° |
| O1 | C7 | H4 | 109.5° | 109.4° |
| C18 | C13 | C14 | 118.4° | 120.1° |
| C13 | C18 | C17 | 121.1° | 120.0° |
| C13 | C18 | H16 | 119.5° | 120.0° |
| C13 | C14 | C15 | 121.1° | 120.0° |
| C13 | C14 | H15 | 119.4° | 120.0° |
| C18 | C17 | C16 | 119.5° | 120.0° |
| C18 | C17 | H9 | 120.2° | 120.0° |
| C17 | C18 | H16 | 119.4° | 120.0° |
| C14 | C15 | C16 | 119.7° | 120.0° |
| C14 | C15 | H8 | 120.1° | 120.0° |
| C15 | C14 | H15 | 119.5° | 120.0° |
| C17 | C16 | C15 | 120.1° | 119.9° |
| C17 | C16 | O2 | 120.5° | 120.1° |
| C16 | C17 | H9 | 120.2° | 120.0° |
| C15 | C16 | O2 | 119.3° | 120.1° |
| C16 | C15 | H8 | 120.1° | 120.0° |
| C16 | O2 | S | 119.8° | 114.0° |
| O2 | S | O4 | 105.7° | 106.4° |
| O2 | S | O3 | 102.8° | 106.4° |
| O2 | S | F1 | 103.1° | 107.2° |
| O4 | S | O3 | 121.4° | 123.1° |
| O4 | S | F1 | 110.2° | 106.4° |
| O3 | S | F1 | 111.6° | 106.4° |
| H2 | C7 | H3 | 109.5° | 109.4° |
| H2 | C7 | H4 | 109.5° | 109.4° |
| H3 | C7 | H4 | 109.4° | 109.5° |
| H5 | C10 | H6 | 109.5° | 109.4° |
| H5 | C10 | H7 | 109.5° | 109.4° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| H10 | C21 | H11 | 109.5° | 109.5° |
| H10 | C21 | H12 | 109.5° | 109.5° |
| H11 | C21 | H12 | 109.5° | 109.5° |
| H17 | C12 | H18 | 109.5° | 109.5° |
| H23 | C | H24 | 109.5° | 109.4° |
| H23 | C | H25 | 109.5° | 109.5° |
| H24 | C | H25 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 0.5° | 0.1° |
| C | O | C1 | C6 | 178.1° | 179.7° |
| O | C | H23 | H24 | 120.0° | 120.0° |
| O | C | H23 | H25 | 120.0° | 120.1° |
| O | C | H24 | H25 | 120.0° | 120.0° |
| C3 | C2 | C1 | H22 | 180.0° | 180.0° |
| C2 | C3 | C4 | H21 | 180.0° | 179.9° |
| C3 | C2 | C1 | O | 178.2° | 179.9° |
| C3 | C2 | C1 | C6 | 0.4° | 0.3° |
| C2 | C3 | C4 | C8 | 178.3° | 180.0° |
| C2 | C3 | C4 | C5 | 0.8° | 0.3° |
| C1 | C2 | C3 | C4 | 1.2° | 0.0° |
| C2 | C1 | O | C6 | 178.6° | 179.7° |
| C2 | C1 | C6 | C5 | 0.7° | 0.2° |
| C2 | C1 | C6 | O1 | 177.3° | 179.8° |
| C1 | C2 | C3 | H21 | 178.8° | 180.0° |
| C3 | C4 | C8 | C5 | 179.2° | 179.7° |
| C3 | C4 | C8 | C9 | 29.1° | 115.1° |
| C3 | C4 | C8 | C22 | 153.7° | 64.7° |
| C3 | C4 | C5 | C6 | 0.3° | 0.3° |
| C3 | C4 | C5 | H1 | 179.7° | 179.7° |
| C4 | C3 | C2 | H22 | 178.8° | 180.0° |
| C10 | C9 | C8 | C4 | 1.7° | 0.2° |
| C10 | C9 | C8 | N | 176.8° | 180.0° |
| C10 | C9 | C8 | C22 | 176.0° | 180.0° |
| C10 | C9 | N | N1 | 176.4° | 179.8° |
| C9 | C10 | H5 | H6 | 120.0° | 120.0° |
| C9 | C10 | H5 | H7 | 120.0° | 120.0° |
| C9 | C10 | H6 | H7 | 120.0° | 120.0° |
| O | C1 | C6 | C5 | 179.4° | 179.9° |
| O | C1 | C6 | O1 | 1.4° | 0.1° |
| O | C1 | C2 | H22 | 1.8° | 0.1° |
| C1 | O | C | H23 | 180.0° | 59.9° |
| C1 | O | C | H24 | 60.0° | 60.0° |
| C1 | O | C | H25 | 60.0° | 180.0° |
| C1 | C6 | C5 | C4 | 1.1° | 0.1° |
| C1 | C6 | C5 | O1 | 177.8° | 180.0° |
| C1 | C6 | O1 | C7 | 179.1° | 180.0° |
| C1 | C6 | C5 | H1 | 178.9° | 180.0° |
| C6 | C1 | C2 | H22 | 179.6° | 179.8° |
| C4 | C8 | C9 | C22 | 177.6° | 179.8° |
| C4 | C8 | C9 | N | 178.5° | 179.8° |
| C4 | C8 | C22 | N1 | 178.3° | 180.0° |
| C4 | C8 | C22 | N3 | 0.2° | 0.0° |
| C8 | C4 | C5 | C6 | 179.5° | 180.0° |
| C8 | C4 | C5 | H1 | 0.5° | 0.0° |
| C8 | C4 | C3 | H21 | 1.7° | 0.1° |
| C5 | C4 | C8 | C9 | 150.1° | 65.2° |
| C5 | C4 | C8 | C22 | 27.1° | 115.0° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | O1 | 176.7° | 180.0° |
| C5 | C4 | C3 | H21 | 179.2° | 179.7° |
| C8 | C9 | N | N1 | 0.7° | 0.2° |
| C9 | C8 | C22 | N1 | 0.6° | 0.2° |
| C9 | C8 | C22 | N3 | 177.5° | 179.8° |
| C8 | C9 | C10 | H5 | 176.6° | 90.0° |
| C8 | C9 | C10 | H6 | 56.6° | 150.0° |
| C8 | C9 | C10 | H7 | 63.4° | 30.0° |
| N | C9 | C8 | C22 | 0.8° | 0.0° |
| C9 | N | N1 | C22 | 0.3° | 0.3° |
| C9 | N | N1 | C11 | 178.3° | 179.9° |
| N | C9 | C10 | H5 | 0.0° | 90.0° |
| N | C9 | C10 | H6 | 120.0° | 30.0° |
| N | C9 | C10 | H7 | 120.0° | 150.0° |
| C8 | C22 | N1 | N | 0.2° | 0.3° |
| C8 | C22 | N1 | N3 | 178.3° | 180.0° |
| C8 | C22 | N1 | C11 | 178.9° | 180.0° |
| C8 | C22 | N3 | C20 | 177.3° | 180.0° |
| N | N1 | C22 | C11 | 178.7° | 179.7° |
| N | N1 | C22 | N3 | 178.1° | 179.7° |
| N | N1 | C11 | N2 | 5.9° | 0.4° |
| N | N1 | C11 | C19 | 177.4° | 179.7° |
| N1 | C22 | N3 | C20 | 0.5° | 0.0° |
| C22 | N1 | C11 | N2 | 175.6° | 180.0° |
| C22 | N1 | C11 | C19 | 1.2° | 0.1° |
| N3 | C22 | N1 | C11 | 0.6° | 0.0° |
| C22 | N3 | C20 | C19 | 0.9° | 0.1° |
| C22 | N3 | C20 | C21 | 178.8° | 179.9° |
| N1 | C11 | N2 | C19 | 176.3° | 179.9° |
| N1 | C11 | N2 | C12 | 172.6° | 180.0° |
| N1 | C11 | C19 | C20 | 0.8° | 0.0° |
| N1 | C11 | N2 | H19 | 65.7° | 0.0° |
| N1 | C11 | C19 | H20 | 179.2° | 180.0° |
| C5 | C6 | O1 | C7 | 1.2° | 0.0° |
| O1 | C6 | C5 | H1 | 3.3° | 0.0° |
| C6 | O1 | C7 | H2 | 180.0° | 60.0° |
| C6 | O1 | C7 | H3 | 60.0° | 60.0° |
| C6 | O1 | C7 | H4 | 60.0° | 180.0° |
| N3 | C20 | C19 | C11 | 0.3° | 0.0° |
| N3 | C20 | C19 | C21 | 179.7° | 179.9° |
| N3 | C20 | C21 | H10 | 0.0° | 0.0° |
| N3 | C20 | C21 | H11 | 120.0° | 120.0° |
| N3 | C20 | C21 | H12 | 120.0° | 120.0° |
| N3 | C20 | C19 | H20 | 179.7° | 180.0° |
| C11 | N2 | C12 | H19 | 121.7° | 180.0° |
| C11 | N2 | C12 | C13 | 93.8° | 180.0° |
| N2 | C11 | C19 | C20 | 175.7° | 179.9° |
| C11 | N2 | C12 | H17 | 145.4° | 60.0° |
| C11 | N2 | C12 | H18 | 27.1° | 60.0° |
| N2 | C11 | C19 | H20 | 4.3° | 0.0° |
| C12 | N2 | C11 | C19 | 3.7° | 0.0° |
| N2 | C12 | C13 | H17 | 120.9° | 119.9° |
| N2 | C12 | C13 | H18 | 120.8° | 120.0° |
| N2 | C12 | C13 | C18 | 154.2° | 90.0° |
| N2 | C12 | C13 | C14 | 25.2° | 89.7° |
| N2 | C12 | H17 | H18 | 117.4° | 120.0° |
| C11 | C19 | C20 | H20 | 180.0° | 180.0° |
| C11 | C19 | C20 | C21 | 179.4° | 179.9° |
| C19 | C11 | N2 | H19 | 118.0° | 180.0° |
| C12 | C13 | C18 | C14 | 179.3° | 179.7° |
| C12 | C13 | C18 | C17 | 178.9° | 179.8° |
| C12 | C13 | C14 | C15 | 178.9° | 179.7° |
| C12 | C13 | C14 | H15 | 1.1° | 0.3° |
| C12 | C13 | C18 | H16 | 1.1° | 0.3° |
| C13 | C12 | H17 | H18 | 117.4° | 120.1° |
| C13 | C12 | N2 | H19 | 27.9° | 0.0° |
| C19 | C20 | C21 | H10 | 179.7° | 179.9° |
| C19 | C20 | C21 | H11 | 59.7° | 59.9° |
| C19 | C20 | C21 | H12 | 60.3° | 60.1° |
| C20 | C21 | H10 | H11 | 120.0° | 120.0° |
| C20 | C21 | H10 | H12 | 120.0° | 120.0° |
| C20 | C21 | H11 | H12 | 120.0° | 120.0° |
| C21 | C20 | C19 | H20 | 0.6° | 0.1° |
| O1 | C7 | H2 | H3 | 120.0° | 120.1° |
| O1 | C7 | H2 | H4 | 120.0° | 119.9° |
| O1 | C7 | H3 | H4 | 120.0° | 120.0° |
| C13 | C18 | C17 | H16 | 180.0° | 179.9° |
| C18 | C13 | C14 | C15 | 0.5° | 0.0° |
| C13 | C18 | C17 | C16 | 0.3° | 0.1° |
| C13 | C18 | C17 | H9 | 179.7° | 180.0° |
| C18 | C13 | C14 | H15 | 179.6° | 180.0° |
| C18 | C13 | C12 | H17 | 33.3° | 150.1° |
| C18 | C13 | C12 | H18 | 85.0° | 30.0° |
| C14 | C13 | C18 | C17 | 0.5° | 0.1° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.3° | 0.0° |
| C13 | C14 | C15 | H8 | 179.7° | 180.0° |
| C14 | C13 | C18 | H16 | 179.5° | 180.0° |
| C14 | C13 | C12 | H17 | 146.0° | 30.2° |
| C14 | C13 | C12 | H18 | 95.7° | 150.3° |
| C18 | C17 | C16 | H9 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 1.1° | 0.0° |
| C18 | C17 | C16 | O2 | 176.7° | 180.0° |
| C14 | C15 | C16 | C17 | 1.1° | 0.0° |
| C14 | C15 | C16 | H8 | 180.0° | 180.0° |
| C14 | C15 | C16 | O2 | 176.7° | 180.0° |
| C17 | C16 | C15 | O2 | 177.8° | 180.0° |
| C17 | C16 | O2 | S | 92.3° | 90.0° |
| C17 | C16 | C15 | H8 | 178.9° | 180.0° |
| C16 | C17 | C18 | H16 | 179.7° | 180.0° |
| C15 | C16 | O2 | S | 89.9° | 90.0° |
| C15 | C16 | C17 | H9 | 179.0° | 180.0° |
| C16 | C15 | C14 | H15 | 179.7° | 180.0° |
| C16 | O2 | S | O4 | 20.6° | 32.1° |
| C16 | O2 | S | O3 | 148.8° | 165.0° |
| O2 | C16 | C15 | H8 | 3.3° | 0.0° |
| O2 | C16 | C17 | H9 | 3.3° | 0.0° |
| C16 | O2 | S | F1 | 95.1° | 81.5° |
| O2 | S | O4 | O3 | 116.2° | 123.0° |
| O2 | S | O4 | F1 | 110.7° | 114.1° |
| O2 | S | O3 | F1 | 109.9° | 114.1° |
| O4 | S | O3 | F1 | 132.5° | 122.9° |
| H2 | C7 | H3 | H4 | 120.0° | 120.0° |
| H5 | C10 | H6 | H7 | 120.0° | 119.9° |
| H8 | C15 | C14 | H15 | 0.3° | 0.0° |
| H9 | C17 | C18 | H16 | 0.3° | 0.1° |
| H10 | C21 | H11 | H12 | 120.0° | 120.0° |
| H17 | C12 | N2 | H19 | 93.0° | 120.0° |
| H18 | C12 | N2 | H19 | 148.7° | 120.0° |
| H21 | C3 | C2 | H22 | 1.2° | 0.0° |
| H23 | C | H24 | H25 | 120.0° | 119.9° |
