KHI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.54Å | 1.57Å | |
| C2 | C3 | sing | 1.54Å | 1.49Å | |
| C3 | N4 | sing | 1.49Å | 1.42Å | |
| C1 | C5 | sing | 1.54Å | 1.50Å | |
| N4 | C5 | sing | 1.49Å | 1.41Å | |
| N4 | C6 | sing | 1.39Å | 1.37Å | |
| C6 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.42Å | Aromatic |
| C6 | N11 | sing | 1.32Å | 1.36Å | Aromatic |
| C10 | N11 | doub | 1.32Å | 1.34Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.37Å | 1.34Å | Aromatic |
| C12 | C15 | sing | 1.36Å | 1.32Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C17 | doub | 1.40Å | 1.37Å | Aromatic |
| C16 | C17 | sing | 1.42Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.42Å | 1.45Å | Aromatic |
| C18 | N19 | doub | 1.33Å | 1.35Å | Aromatic |
| N19 | C20 | sing | 1.32Å | 1.41Å | Aromatic |
| C16 | N21 | sing | 1.34Å | 1.39Å | Aromatic |
| C20 | N21 | doub | 1.31Å | 1.33Å | Aromatic |
| C13 | CL22 | sing | 1.74Å | 1.71Å | |
| C18 | N23 | sing | 1.38Å | 1.46Å | |
| C20 | C24 | sing | 1.51Å | 1.48Å | |
| N23 | C25 | sing | 1.47Å | 1.42Å | |
| N23 | C26 | sing | 1.47Å | 1.43Å | |
| C1 | C27 | sing | 1.53Å | 1.49Å | |
| C24 | C27 | sing | 1.53Å | 1.46Å | |
| C1 | H28 | sing | 1.09Å | 1.10Å | |
| C2 | H29 | sing | 1.09Å | 1.10Å | |
| C2 | H30 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C5 | H33 | sing | 1.09Å | 1.10Å | |
| C5 | H34 | sing | 1.09Å | 1.10Å | |
| C7 | H35 | sing | 1.08Å | 1.08Å | |
| C8 | H36 | sing | 1.08Å | 1.08Å | |
| C9 | H37 | sing | 1.08Å | 1.08Å | |
| C10 | H38 | sing | 1.08Å | 1.08Å | |
| C12 | H39 | sing | 1.08Å | 1.08Å | |
| C14 | H40 | sing | 1.08Å | 1.08Å | |
| C15 | H41 | sing | 1.08Å | 1.08Å | |
| C24 | H43 | sing | 1.09Å | 1.10Å | |
| C24 | H42 | sing | 1.09Å | 1.10Å | |
| C25 | H44 | sing | 1.09Å | 1.10Å | |
| C25 | H45 | sing | 1.09Å | 1.10Å | |
| C25 | H46 | sing | 1.09Å | 1.10Å | |
| C26 | H47 | sing | 1.09Å | 1.10Å | |
| C26 | H49 | sing | 1.09Å | 1.10Å | |
| C26 | H48 | sing | 1.09Å | 1.10Å | |
| C27 | H51 | sing | 1.09Å | 1.10Å | |
| C27 | H50 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 101.4° | 105.1° |
| C2 | C1 | C5 | 105.6° | 105.1° |
| C2 | C1 | C27 | 121.1° | 110.3° |
| C2 | C1 | H28 | 104.4° | 110.3° |
| C1 | C2 | H29 | 111.5° | 110.3° |
| C1 | C2 | H30 | 111.4° | 110.3° |
| C2 | C3 | N4 | 107.0° | 104.5° |
| C3 | C2 | H29 | 111.5° | 110.3° |
| C3 | C2 | H30 | 111.4° | 110.3° |
| C2 | C3 | H31 | 110.1° | 110.4° |
| C2 | C3 | H32 | 110.1° | 110.4° |
| C3 | N4 | C5 | 111.9° | 104.3° |
| C3 | N4 | C6 | 125.8° | 110.9° |
| N4 | C3 | H31 | 110.1° | 110.4° |
| N4 | C3 | H32 | 110.1° | 110.4° |
| C1 | C5 | N4 | 99.9° | 104.6° |
| C5 | C1 | C27 | 114.1° | 110.3° |
| C5 | C1 | H28 | 105.0° | 110.3° |
| C1 | C5 | H33 | 111.8° | 110.4° |
| C1 | C5 | H34 | 111.8° | 110.4° |
| C5 | N4 | C6 | 116.9° | 111.0° |
| N4 | C5 | H33 | 111.8° | 110.5° |
| N4 | C5 | H34 | 111.8° | 110.4° |
| N4 | C6 | C7 | 119.4° | 119.7° |
| N4 | C6 | N11 | 119.0° | 119.7° |
| C6 | C7 | C8 | 120.5° | 119.1° |
| C7 | C6 | N11 | 121.4° | 120.6° |
| C6 | C7 | H35 | 119.8° | 120.5° |
| C7 | C8 | C9 | 119.7° | 118.5° |
| C8 | C7 | H35 | 119.8° | 120.4° |
| C7 | C8 | H36 | 120.2° | 120.7° |
| C8 | C9 | C10 | 115.5° | 119.3° |
| C9 | C8 | H36 | 120.2° | 120.7° |
| C8 | C9 | H37 | 122.3° | 120.4° |
| C9 | C10 | N11 | 126.8° | 120.8° |
| C10 | C9 | H37 | 122.2° | 120.3° |
| C9 | C10 | H38 | 116.6° | 119.6° |
| C6 | N11 | C10 | 115.9° | 121.6° |
| N11 | C10 | H38 | 116.6° | 119.6° |
| C12 | C13 | C14 | 120.8° | 120.9° |
| C13 | C12 | C15 | 119.8° | 121.0° |
| C12 | C13 | CL22 | 117.8° | 119.6° |
| C13 | C12 | H39 | 120.1° | 119.5° |
| C13 | C14 | C17 | 119.3° | 119.5° |
| C14 | C13 | CL22 | 121.4° | 119.6° |
| C13 | C14 | H40 | 120.4° | 120.2° |
| C12 | C15 | C16 | 121.8° | 119.6° |
| C15 | C12 | H39 | 120.1° | 119.5° |
| C12 | C15 | H41 | 119.1° | 120.2° |
| C15 | C16 | C17 | 117.3° | 119.4° |
| C15 | C16 | N21 | 114.0° | 121.9° |
| C16 | C15 | H41 | 119.1° | 120.2° |
| C14 | C17 | C16 | 121.1° | 119.7° |
| C14 | C17 | C18 | 122.6° | 122.1° |
| C17 | C14 | H40 | 120.4° | 120.3° |
| C16 | C17 | C18 | 116.3° | 118.2° |
| C17 | C16 | N21 | 128.7° | 118.7° |
| C17 | C18 | N19 | 116.5° | 118.2° |
| C17 | C18 | N23 | 121.2° | 120.9° |
| C18 | N19 | C20 | 120.9° | 121.5° |
| N19 | C18 | N23 | 122.3° | 120.9° |
| N19 | C20 | N21 | 127.9° | 123.0° |
| N19 | C20 | C24 | 113.0° | 118.5° |
| C16 | N21 | C20 | 109.7° | 120.4° |
| N21 | C20 | C24 | 119.1° | 118.5° |
| C18 | N23 | C25 | 116.7° | 111.0° |
| C18 | N23 | C26 | 110.2° | 111.0° |
| C20 | C24 | C27 | 126.4° | 109.5° |
| C20 | C24 | H43 | 105.1° | 109.5° |
| C20 | C24 | H42 | 105.1° | 109.5° |
| C25 | N23 | C26 | 114.3° | 110.9° |
| N23 | C25 | H44 | 109.5° | 109.5° |
| N23 | C25 | H45 | 109.5° | 109.5° |
| N23 | C25 | H46 | 109.4° | 109.5° |
| N23 | C26 | H47 | 109.5° | 109.4° |
| N23 | C26 | H49 | 109.5° | 109.5° |
| N23 | C26 | H48 | 109.5° | 109.5° |
| C1 | C27 | C24 | 117.3° | 109.5° |
| C27 | C1 | H28 | 105.2° | 110.4° |
| C1 | C27 | H51 | 107.5° | 109.5° |
| C1 | C27 | H50 | 107.5° | 109.5° |
| C27 | C24 | H43 | 105.1° | 109.5° |
| C27 | C24 | H42 | 105.1° | 109.5° |
| C24 | C27 | H51 | 107.5° | 109.5° |
| C24 | C27 | H50 | 107.5° | 109.5° |
| H29 | C2 | H30 | 109.5° | 110.4° |
| H31 | C3 | H32 | 109.5° | 110.5° |
| H33 | C5 | H34 | 109.5° | 110.5° |
| H43 | C24 | H42 | 109.5° | 109.5° |
| H44 | C25 | H45 | 109.5° | 109.5° |
| H44 | C25 | H46 | 109.5° | 109.4° |
| H45 | C25 | H46 | 109.5° | 109.4° |
| H47 | C26 | H49 | 109.5° | 109.4° |
| H47 | C26 | H48 | 109.5° | 109.5° |
| H49 | C26 | H48 | 109.4° | 109.5° |
| H51 | C27 | H50 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H29 | 118.7° | 118.9° |
| C1 | C2 | C3 | H30 | 118.7° | 118.9° |
| C1 | C2 | C3 | N4 | 1.9° | 23.9° |
| C2 | C1 | C5 | C27 | 135.4° | 118.9° |
| C2 | C1 | C5 | H28 | 110.0° | 118.9° |
| C2 | C1 | C5 | N4 | 35.7° | 23.9° |
| C2 | C1 | C27 | H28 | 117.6° | 122.2° |
| C2 | C1 | C27 | C24 | 159.4° | 66.5° |
| C1 | C2 | H29 | H30 | 123.7° | 122.2° |
| C1 | C2 | C3 | H31 | 117.7° | 142.6° |
| C1 | C2 | C3 | H32 | 121.5° | 94.9° |
| C2 | C1 | C5 | H33 | 82.7° | 95.0° |
| C2 | C1 | C5 | H34 | 154.2° | 142.6° |
| C2 | C1 | C27 | H51 | 79.4° | 173.6° |
| C2 | C1 | C27 | H50 | 38.3° | 53.6° |
| C2 | C3 | N4 | H31 | 119.6° | 118.7° |
| C2 | C3 | N4 | H32 | 119.6° | 118.8° |
| C3 | C2 | C1 | C5 | 23.5° | 0.0° |
| C2 | C3 | N4 | C5 | 22.5° | 39.5° |
| C2 | C3 | N4 | C6 | 175.6° | 159.0° |
| C3 | C2 | C1 | C27 | 155.1° | 118.9° |
| C3 | C2 | C1 | H28 | 87.0° | 118.9° |
| C3 | C2 | H29 | H30 | 123.7° | 122.2° |
| C2 | C3 | H31 | H32 | 121.2° | 122.4° |
| C3 | N4 | C5 | C1 | 36.6° | 39.5° |
| C3 | N4 | C5 | C6 | 155.7° | 119.5° |
| C3 | N4 | C6 | C7 | 28.1° | 59.9° |
| C3 | N4 | C6 | N11 | 157.7° | 119.9° |
| N4 | C3 | C2 | H29 | 120.7° | 95.0° |
| N4 | C3 | C2 | H30 | 116.7° | 142.8° |
| N4 | C3 | H31 | H32 | 121.1° | 122.4° |
| C3 | N4 | C5 | H33 | 81.8° | 79.2° |
| C3 | N4 | C5 | H34 | 155.1° | 158.3° |
| C1 | C5 | N4 | H33 | 118.4° | 118.8° |
| C1 | C5 | N4 | H34 | 118.4° | 118.7° |
| C1 | C5 | N4 | C6 | 167.7° | 159.0° |
| C5 | C1 | C27 | H28 | 114.6° | 122.2° |
| C5 | C1 | C27 | C24 | 72.7° | 177.9° |
| C5 | C1 | C2 | H29 | 142.2° | 118.9° |
| C5 | C1 | C2 | H30 | 95.2° | 118.9° |
| C1 | C5 | H33 | H34 | 124.5° | 122.4° |
| C5 | C1 | C27 | H51 | 48.5° | 57.9° |
| C5 | C1 | C27 | H50 | 166.2° | 62.1° |
| C5 | N4 | C6 | C7 | 179.9° | 175.3° |
| C5 | N4 | C6 | N11 | 5.8° | 4.5° |
| N4 | C5 | C1 | C27 | 171.1° | 142.8° |
| N4 | C5 | C1 | H28 | 74.2° | 95.0° |
| C5 | N4 | C3 | H31 | 142.1° | 158.3° |
| C5 | N4 | C3 | H32 | 97.0° | 79.3° |
| N4 | C5 | H33 | H34 | 124.5° | 122.4° |
| N4 | C6 | C7 | N11 | 174.1° | 179.8° |
| N4 | C6 | C7 | C8 | 178.9° | 180.0° |
| N4 | C6 | N11 | C10 | 175.9° | 179.8° |
| C6 | N4 | C3 | H31 | 64.8° | 82.2° |
| C6 | N4 | C3 | H32 | 56.0° | 40.2° |
| C6 | N4 | C5 | H33 | 73.9° | 40.2° |
| C6 | N4 | C5 | H34 | 49.3° | 82.2° |
| N4 | C6 | C7 | H35 | 1.0° | 0.1° |
| C6 | C7 | C8 | H35 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 6.3° | 0.1° |
| C7 | C6 | N11 | C10 | 1.8° | 0.4° |
| C6 | C7 | C8 | H36 | 173.7° | 180.0° |
| C7 | C8 | C9 | H36 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 4.8° | 0.1° |
| C8 | C7 | C6 | N11 | 4.9° | 0.1° |
| C7 | C8 | C9 | H37 | 175.2° | 179.9° |
| C8 | C9 | C10 | H37 | 180.0° | 180.0° |
| C8 | C9 | C10 | N11 | 2.0° | 0.2° |
| C9 | C8 | C7 | H35 | 173.6° | 180.0° |
| C8 | C9 | C10 | H38 | 178.0° | 180.0° |
| C9 | C10 | N11 | C6 | 0.5° | 0.4° |
| C9 | C10 | N11 | H38 | 180.0° | 179.8° |
| C10 | C9 | C8 | H36 | 175.2° | 179.9° |
| N11 | C6 | C7 | H35 | 175.1° | 179.8° |
| C6 | N11 | C10 | H38 | 179.5° | 179.8° |
| N11 | C10 | C9 | H37 | 178.0° | 179.8° |
| C12 | C13 | C14 | CL22 | 177.0° | 180.0° |
| C13 | C12 | C15 | H39 | 180.0° | 179.8° |
| C13 | C12 | C15 | C16 | 2.4° | 0.0° |
| C12 | C13 | C14 | C17 | 0.4° | 0.0° |
| C12 | C13 | C14 | H40 | 179.6° | 180.0° |
| C13 | C12 | C15 | H41 | 177.6° | 180.0° |
| C14 | C13 | C12 | C15 | 1.3° | 0.0° |
| C13 | C14 | C17 | H40 | 180.0° | 180.0° |
| C13 | C14 | C17 | C16 | 0.5° | 0.0° |
| C13 | C14 | C17 | C18 | 178.8° | 180.0° |
| C14 | C13 | C12 | H39 | 178.7° | 179.8° |
| C12 | C15 | C16 | H41 | 180.0° | 180.0° |
| C12 | C15 | C16 | C17 | 2.5° | 0.0° |
| C12 | C15 | C16 | N21 | 177.3° | 180.0° |
| C15 | C12 | C13 | CL22 | 175.8° | 180.0° |
| C15 | C16 | C17 | C14 | 1.5° | 0.0° |
| C15 | C16 | C17 | N21 | 179.7° | 180.0° |
| C15 | C16 | C17 | C18 | 179.9° | 180.0° |
| C15 | C16 | N21 | C20 | 179.7° | 180.0° |
| C16 | C15 | C12 | H39 | 177.6° | 179.8° |
| C14 | C17 | C16 | C18 | 178.3° | 180.0° |
| C14 | C17 | C18 | N19 | 177.9° | 180.0° |
| C14 | C17 | C16 | N21 | 178.2° | 179.9° |
| C17 | C14 | C13 | CL22 | 176.6° | 180.0° |
| C14 | C17 | C18 | N23 | 3.6° | 0.0° |
| C16 | C17 | C18 | N19 | 0.4° | 0.0° |
| C17 | C16 | N21 | C20 | 0.5° | 0.1° |
| C16 | C17 | C18 | N23 | 178.1° | 180.0° |
| C16 | C17 | C14 | H40 | 179.4° | 180.0° |
| C17 | C16 | C15 | H41 | 177.5° | 180.0° |
| C17 | C18 | N19 | N23 | 178.5° | 180.0° |
| C17 | C18 | N19 | C20 | 1.2° | 0.0° |
| C18 | C17 | C16 | N21 | 0.1° | 0.0° |
| C17 | C18 | N23 | C25 | 46.4° | 117.8° |
| C17 | C18 | N23 | C26 | 178.9° | 118.3° |
| C18 | C17 | C14 | H40 | 1.2° | 0.0° |
| C18 | N19 | C20 | N21 | 1.8° | 0.0° |
| C18 | N19 | C20 | C24 | 179.7° | 180.0° |
| N19 | C18 | N23 | C25 | 135.2° | 62.2° |
| N19 | C18 | N23 | C26 | 2.6° | 61.6° |
| N19 | C20 | N21 | C16 | 1.4° | 0.1° |
| N19 | C20 | N21 | C24 | 178.4° | 180.0° |
| C20 | N19 | C18 | N23 | 177.4° | 179.9° |
| N19 | C20 | C24 | C27 | 108.2° | 90.0° |
| N19 | C20 | C24 | H43 | 129.6° | 150.0° |
| N19 | C20 | C24 | H42 | 14.1° | 30.0° |
| C16 | N21 | C20 | C24 | 179.8° | 180.0° |
| N21 | C16 | C15 | H41 | 2.7° | 0.1° |
| N21 | C20 | C24 | C27 | 70.5° | 90.1° |
| N21 | C20 | C24 | H43 | 51.8° | 29.9° |
| N21 | C20 | C24 | H42 | 167.3° | 150.0° |
| CL22 | C13 | C12 | H39 | 4.2° | 0.2° |
| CL22 | C13 | C14 | H40 | 3.4° | 0.0° |
| C18 | N23 | C25 | C26 | 130.7° | 123.9° |
| C18 | N23 | C25 | H44 | 180.0° | 59.9° |
| C18 | N23 | C25 | H45 | 60.0° | 180.0° |
| C18 | N23 | C25 | H46 | 60.0° | 60.0° |
| C18 | N23 | C26 | H47 | 180.0° | 55.0° |
| C18 | N23 | C26 | H49 | 60.0° | 174.9° |
| C18 | N23 | C26 | H48 | 60.0° | 65.0° |
| C20 | C24 | C27 | C1 | 173.9° | 180.0° |
| C20 | C24 | C27 | H43 | 122.2° | 120.0° |
| C20 | C24 | C27 | H42 | 122.2° | 120.0° |
| C20 | C24 | H43 | H42 | 112.4° | 120.0° |
| C20 | C24 | C27 | H51 | 52.8° | 60.0° |
| C20 | C24 | C27 | H50 | 65.0° | 59.9° |
| N23 | C25 | H44 | H45 | 120.0° | 120.1° |
| N23 | C25 | H44 | H46 | 120.0° | 120.0° |
| N23 | C25 | H45 | H46 | 120.0° | 120.0° |
| C25 | N23 | C26 | H47 | 46.2° | 178.9° |
| C25 | N23 | C26 | H49 | 73.8° | 61.2° |
| C25 | N23 | C26 | H48 | 166.2° | 58.9° |
| C26 | N23 | C25 | H44 | 49.3° | 64.0° |
| C26 | N23 | C25 | H45 | 169.3° | 56.1° |
| C26 | N23 | C25 | H46 | 70.7° | 176.0° |
| N23 | C26 | H47 | H49 | 120.0° | 120.0° |
| N23 | C26 | H47 | H48 | 120.0° | 120.0° |
| N23 | C26 | H49 | H48 | 120.0° | 120.1° |
| C1 | C27 | C24 | H51 | 121.1° | 120.0° |
| C1 | C27 | C24 | H50 | 121.1° | 120.0° |
| C27 | C1 | C2 | H29 | 86.2° | 122.2° |
| C27 | C1 | C2 | H30 | 36.4° | 0.0° |
| C27 | C1 | C5 | H33 | 52.7° | 23.9° |
| C27 | C1 | C5 | H34 | 70.5° | 98.5° |
| C1 | C27 | C24 | H43 | 51.7° | 60.0° |
| C1 | C27 | C24 | H42 | 63.8° | 60.0° |
| C1 | C27 | H51 | H50 | 116.4° | 120.0° |
| C24 | C27 | C1 | H28 | 41.9° | 55.7° |
| C27 | C24 | H43 | H42 | 112.4° | 120.0° |
| C24 | C27 | H51 | H50 | 116.4° | 120.0° |
| H28 | C1 | C2 | H29 | 31.7° | 0.0° |
| H28 | C1 | C2 | H30 | 154.3° | 122.2° |
| H28 | C1 | C5 | H33 | 167.3° | 146.2° |
| H28 | C1 | C5 | H34 | 44.2° | 23.7° |
| H28 | C1 | C27 | H51 | 163.0° | 64.3° |
| H28 | C1 | C27 | H50 | 79.2° | 175.7° |
| H29 | C2 | C3 | H31 | 1.1° | 23.7° |
| H29 | C2 | C3 | H32 | 119.8° | 146.2° |
| H30 | C2 | C3 | H31 | 123.7° | 98.5° |
| H30 | C2 | C3 | H32 | 2.8° | 24.0° |
| H35 | C7 | C8 | H36 | 6.4° | 0.1° |
| H36 | C8 | C9 | H37 | 4.8° | 0.1° |
| H37 | C9 | C10 | H38 | 2.0° | 0.0° |
| H39 | C12 | C15 | H41 | 2.4° | 0.2° |
| H43 | C24 | C27 | H51 | 69.4° | 60.0° |
| H43 | C24 | C27 | H50 | 172.8° | 180.0° |
| H42 | C24 | C27 | H51 | 175.0° | NaN° |
| H42 | C24 | C27 | H50 | 57.3° | 60.0° |
| H44 | C25 | H45 | H46 | 120.0° | 120.0° |
| H47 | C26 | H49 | H48 | 120.0° | 120.0° |
