KHC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C6 | sing | 1.47Å | 1.48Å | |
| N2 | C5 | sing | 1.47Å | 1.47Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C7 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C3 | N1 | sing | 1.46Å | 1.47Å | |
| C3 | C8 | sing | 1.53Å | 1.52Å | |
| N1 | C2 | sing | 1.35Å | 1.35Å | |
| N3 | C9 | trip | 1.14Å | 1.13Å | |
| C9 | C8 | sing | 1.47Å | 1.44Å | |
| C8 | C10 | sing | 1.51Å | 1.51Å | |
| C2 | O | doub | 1.22Å | 1.25Å | |
| C2 | C1 | sing | 1.47Å | 1.45Å | |
| C10 | C1 | doub | 1.37Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.43Å | Aromatic |
| C1 | N | sing | 1.37Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
| C11 | C16 | sing | 1.42Å | 1.40Å | Aromatic |
| N | C | sing | 1.46Å | 1.46Å | |
| N | C16 | sing | 1.37Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.37Å | 1.37Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | CL1 | sing | 1.74Å | 1.72Å | |
| C14 | CL | sing | 1.74Å | 1.72Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| N2 | H12 | sing | 1.01Å | 1.00Å | |
| C5 | H14 | sing | 1.09Å | 1.10Å | |
| C5 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H16 | sing | 1.09Å | 1.10Å | |
| C4 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N2 | C5 | 110.3° | 111.2° |
| N2 | C6 | C7 | 111.6° | 109.6° |
| N2 | C6 | H10 | 108.9° | 109.4° |
| N2 | C6 | H11 | 108.9° | 109.4° |
| C6 | N2 | H12 | 109.3° | 111.1° |
| N2 | C5 | C4 | 110.3° | 109.5° |
| C5 | N2 | H12 | 109.3° | 111.0° |
| N2 | C5 | H14 | 109.2° | 109.5° |
| N2 | C5 | H15 | 109.3° | 109.5° |
| C6 | C7 | C3 | 112.6° | 109.2° |
| C6 | C7 | H8 | 108.7° | 109.5° |
| C6 | C7 | H9 | 108.7° | 109.6° |
| C7 | C6 | H10 | 109.0° | 109.5° |
| C7 | C6 | H11 | 109.0° | 109.4° |
| C5 | C4 | C3 | 108.8° | 109.2° |
| C4 | C5 | H14 | 109.3° | 109.4° |
| C4 | C5 | H15 | 109.3° | 109.5° |
| C5 | C4 | H16 | 109.7° | 109.5° |
| C5 | C4 | H17 | 109.6° | 109.6° |
| C7 | C3 | C4 | 112.4° | 108.7° |
| C7 | C3 | N1 | 111.6° | 109.2° |
| C7 | C3 | C8 | 105.7° | 108.4° |
| C3 | C7 | H8 | 108.6° | 109.5° |
| C3 | C7 | H9 | 108.7° | 109.5° |
| C4 | C3 | N1 | 106.1° | 109.1° |
| C4 | C3 | C8 | 116.7° | 109.4° |
| C3 | C4 | H16 | 109.6° | 109.5° |
| C3 | C4 | H17 | 109.6° | 109.5° |
| N1 | C3 | C8 | 104.2° | 112.0° |
| C3 | N1 | C2 | 128.7° | 122.6° |
| C3 | N1 | H7 | 115.7° | 118.8° |
| C3 | C8 | C9 | 113.7° | 109.6° |
| C3 | C8 | C10 | 112.9° | 109.0° |
| C3 | C8 | H6 | 105.6° | 109.6° |
| N1 | C2 | O | 120.8° | 121.5° |
| N1 | C2 | C1 | 115.7° | 116.9° |
| C2 | N1 | H7 | 115.6° | 118.6° |
| N3 | C9 | C8 | 174.8° | 179.9° |
| C9 | C8 | C10 | 111.7° | 109.5° |
| C9 | C8 | H6 | 106.5° | 109.6° |
| C8 | C10 | C1 | 119.5° | 121.6° |
| C8 | C10 | C11 | 131.8° | 130.8° |
| C10 | C8 | H6 | 105.8° | 109.6° |
| O | C2 | C1 | 123.4° | 121.6° |
| C2 | C1 | C10 | 119.9° | 120.6° |
| C2 | C1 | N | 130.3° | 129.9° |
| C1 | C10 | C11 | 107.7° | 107.6° |
| C10 | C1 | N | 109.6° | 109.5° |
| C10 | C11 | C12 | 134.2° | 132.3° |
| C10 | C11 | C16 | 106.3° | 106.9° |
| C1 | N | C | 126.3° | 125.8° |
| C1 | N | C16 | 108.2° | 108.4° |
| C12 | C11 | C16 | 119.5° | 120.8° |
| C11 | C12 | C13 | 120.7° | 117.1° |
| C11 | C12 | H2 | 119.6° | 121.5° |
| C11 | C16 | N | 108.2° | 107.7° |
| C11 | C16 | C15 | 119.7° | 120.8° |
| C | N | C16 | 125.4° | 125.8° |
| N | C | H3 | 109.5° | 109.5° |
| N | C | H4 | 109.5° | 109.5° |
| N | C | H5 | 109.5° | 109.5° |
| N | C16 | C15 | 132.1° | 131.5° |
| C12 | C13 | C14 | 119.9° | 122.2° |
| C12 | C13 | H1 | 120.0° | 118.9° |
| C13 | C12 | H2 | 119.6° | 121.4° |
| C16 | C15 | C14 | 119.3° | 116.9° |
| C16 | C15 | CL1 | 120.7° | 121.5° |
| C13 | C14 | C15 | 120.8° | 122.2° |
| C13 | C14 | CL | 118.6° | 118.9° |
| C14 | C13 | H1 | 120.0° | 118.9° |
| C14 | C15 | CL1 | 120.0° | 121.6° |
| C15 | C14 | CL | 120.6° | 118.9° |
| H3 | C | H4 | 109.5° | 109.5° |
| H3 | C | H5 | 109.4° | 109.4° |
| H4 | C | H5 | 109.5° | 109.4° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H10 | C6 | H11 | 109.5° | 109.5° |
| H14 | C5 | H15 | 109.5° | 109.4° |
| H16 | C4 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N2 | C5 | H12 | 120.2° | 124.1° |
| N2 | C6 | C7 | H10 | 120.3° | 120.0° |
| N2 | C6 | C7 | H11 | 120.3° | 119.9° |
| C6 | N2 | C5 | C4 | 65.2° | 61.6° |
| N2 | C6 | C7 | C3 | 49.8° | 59.4° |
| N2 | C6 | C7 | H8 | 170.2° | 60.5° |
| N2 | C6 | C7 | H9 | 70.7° | 179.4° |
| N2 | C6 | H10 | H11 | 119.0° | 119.9° |
| C6 | N2 | C5 | H14 | 174.7° | 178.4° |
| C6 | N2 | C5 | H15 | 55.0° | 58.4° |
| C5 | N2 | C6 | C7 | 58.8° | 61.5° |
| N2 | C5 | C4 | H14 | 120.1° | 120.0° |
| N2 | C5 | C4 | H15 | 120.1° | 120.0° |
| N2 | C5 | C4 | C3 | 60.7° | 59.6° |
| C5 | N2 | C6 | H10 | 61.5° | 178.4° |
| C5 | N2 | C6 | H11 | 179.1° | 58.5° |
| N2 | C5 | H14 | H15 | 119.6° | 120.0° |
| N2 | C5 | C4 | H16 | 59.2° | 179.5° |
| N2 | C5 | C4 | H17 | 179.4° | 60.4° |
| C6 | C7 | C3 | H8 | 120.5° | 119.9° |
| C6 | C7 | C3 | H9 | 120.5° | 120.0° |
| C6 | C7 | C3 | C4 | 46.9° | 58.2° |
| C6 | C7 | C3 | N1 | 72.2° | 60.8° |
| C6 | C7 | C3 | C8 | 175.2° | 177.0° |
| C6 | C7 | H8 | H9 | 118.6° | 120.1° |
| C7 | C6 | H10 | H11 | 119.1° | 120.0° |
| C7 | C6 | N2 | H12 | 61.3° | 62.6° |
| C5 | C4 | C3 | C7 | 51.4° | 58.3° |
| C5 | C4 | C3 | H16 | 119.9° | 119.9° |
| C5 | C4 | C3 | H17 | 119.9° | 120.0° |
| C5 | C4 | C3 | N1 | 70.9° | 60.7° |
| C5 | C4 | C3 | C8 | 173.6° | 176.5° |
| C4 | C5 | N2 | H12 | 55.0° | 62.5° |
| C4 | C5 | H14 | H15 | 119.6° | 120.0° |
| C5 | C4 | H16 | H17 | 120.3° | 120.2° |
| C7 | C3 | C4 | N1 | 122.2° | 119.0° |
| C7 | C3 | C4 | C8 | 122.2° | 118.2° |
| C7 | C3 | N1 | C8 | 113.5° | 120.0° |
| C7 | C3 | N1 | C2 | 150.3° | 79.7° |
| C7 | C3 | C8 | C9 | 66.1° | 166.0° |
| C7 | C3 | C8 | C10 | 165.4° | 74.1° |
| C7 | C3 | C8 | H6 | 50.3° | 45.8° |
| C7 | C3 | N1 | H7 | 29.7° | 100.9° |
| C3 | C7 | H8 | H9 | 118.5° | 120.1° |
| C3 | C7 | C6 | H10 | 70.5° | 179.5° |
| C3 | C7 | C6 | H11 | 170.0° | 60.5° |
| C7 | C3 | C4 | H16 | 68.5° | 178.2° |
| C7 | C3 | C4 | H17 | 171.3° | 61.7° |
| C4 | C3 | N1 | C8 | 123.7° | 121.3° |
| C4 | C3 | N1 | C2 | 87.0° | 161.7° |
| C4 | C3 | C8 | C9 | 59.6° | 47.6° |
| C4 | C3 | C8 | C10 | 68.9° | 167.5° |
| C4 | C3 | C8 | H6 | 176.0° | 72.6° |
| C4 | C3 | N1 | H7 | 93.0° | 17.7° |
| C4 | C3 | C7 | H8 | 167.4° | 61.7° |
| C4 | C3 | C7 | H9 | 73.6° | 178.2° |
| C3 | C4 | C5 | H14 | 179.2° | 179.6° |
| C3 | C4 | C5 | H15 | 59.5° | 60.4° |
| C3 | C4 | H16 | H17 | 120.3° | 120.1° |
| C3 | N1 | C2 | H7 | 180.0° | 179.4° |
| N1 | C3 | C8 | C9 | 176.2° | 73.5° |
| N1 | C3 | C8 | C10 | 47.7° | 46.4° |
| C3 | N1 | C2 | O | 172.2° | 168.1° |
| C3 | N1 | C2 | C1 | 6.7° | 10.6° |
| N1 | C3 | C8 | H6 | 67.4° | 166.3° |
| N1 | C3 | C7 | H8 | 48.3° | 179.3° |
| N1 | C3 | C7 | H9 | 167.3° | 59.2° |
| N1 | C3 | C4 | H16 | 169.2° | 59.2° |
| N1 | C3 | C4 | H17 | 49.0° | 179.3° |
| C8 | C3 | N1 | C2 | 36.7° | 40.4° |
| C3 | C8 | C9 | N3 | 106.8° | 145.9° |
| C3 | C8 | C9 | C10 | 129.1° | 119.5° |
| C3 | C8 | C9 | H6 | 115.9° | 120.2° |
| C3 | C8 | C10 | H6 | 115.0° | 119.9° |
| C3 | C8 | C10 | C1 | 36.7° | 29.3° |
| C3 | C8 | C10 | C11 | 155.8° | 150.7° |
| C8 | C3 | N1 | H7 | 143.3° | 139.0° |
| C8 | C3 | C7 | H8 | 64.3° | 57.1° |
| C8 | C3 | C7 | H9 | 54.7° | 63.0° |
| C8 | C3 | C4 | H16 | 53.7° | 63.6° |
| C8 | C3 | C4 | H17 | 66.5° | 56.5° |
| N1 | C2 | O | C1 | 178.8° | 178.6° |
| N1 | C2 | C1 | C10 | 12.6° | 10.7° |
| N1 | C2 | C1 | N | 174.1° | 169.7° |
| N3 | C9 | C8 | C10 | 124.1° | 94.6° |
| N3 | C9 | C8 | H6 | 9.1° | 25.7° |
| C9 | C8 | C10 | H6 | 115.5° | 120.2° |
| C9 | C8 | C10 | C1 | 166.2° | 90.6° |
| C9 | C8 | C10 | C11 | 26.3° | 89.5° |
| C8 | C10 | C1 | C2 | 3.7° | 0.7° |
| C8 | C10 | C1 | C11 | 170.3° | 179.9° |
| C8 | C10 | C1 | N | 170.8° | 179.0° |
| C8 | C10 | C11 | C12 | 10.7° | 0.9° |
| C8 | C10 | C11 | C16 | 168.5° | 179.3° |
| O | C2 | C1 | C10 | 168.6° | 170.6° |
| O | C2 | C1 | N | 4.7° | 9.0° |
| O | C2 | N1 | H7 | 7.8° | 12.5° |
| C2 | C1 | C10 | N | 174.6° | 179.7° |
| C2 | C1 | C10 | C11 | 174.0° | 179.2° |
| C2 | C1 | N | C | 8.9° | 0.6° |
| C2 | C1 | N | C16 | 172.8° | 179.4° |
| C1 | C2 | N1 | H7 | 173.3° | 168.8° |
| C1 | C10 | C11 | C12 | 179.3° | 179.1° |
| C1 | C10 | C11 | C16 | 0.1° | 0.8° |
| C10 | C1 | N | C | 177.2° | 179.0° |
| C10 | C1 | N | C16 | 1.1° | 1.0° |
| C1 | C10 | C8 | H6 | 78.3° | 149.2° |
| C11 | C10 | C1 | N | 0.6° | 1.1° |
| C10 | C11 | C12 | C16 | 179.2° | 179.8° |
| C10 | C11 | C16 | N | 0.7° | 0.2° |
| C10 | C11 | C12 | C13 | 179.4° | 179.6° |
| C10 | C11 | C16 | C15 | 179.9° | 179.4° |
| C10 | C11 | C12 | H2 | 0.6° | 0.3° |
| C11 | C10 | C8 | H6 | 89.2° | 30.8° |
| C1 | N | C16 | C11 | 1.1° | 0.5° |
| C1 | N | C | C16 | 178.0° | 179.9° |
| C1 | N | C16 | C15 | 179.7° | 179.9° |
| C1 | N | C | H3 | 180.0° | 90.1° |
| C1 | N | C | H4 | 60.0° | 30.0° |
| C1 | N | C | H5 | 60.0° | 150.0° |
| C12 | C11 | C16 | N | 179.9° | 179.7° |
| C11 | C12 | C13 | H2 | 180.0° | 179.9° |
| C12 | C11 | C16 | C15 | 0.6° | 0.8° |
| C11 | C12 | C13 | C14 | 0.3° | 0.2° |
| C11 | C12 | C13 | H1 | 179.7° | 179.9° |
| C11 | C16 | N | C | 177.2° | 179.5° |
| C11 | C16 | N | C15 | 179.2° | 179.4° |
| C16 | C11 | C12 | C13 | 0.3° | 0.6° |
| C11 | C16 | C15 | C14 | 0.4° | 0.6° |
| C11 | C16 | C15 | CL1 | 179.3° | 179.6° |
| C16 | C11 | C12 | H2 | 179.8° | 179.5° |
| C | N | C16 | C15 | 2.0° | 0.1° |
| N | C | H3 | H4 | 120.0° | 120.1° |
| N | C | H3 | H5 | 120.0° | 119.9° |
| N | C | H4 | H5 | 120.0° | 120.0° |
| N | C16 | C15 | C14 | 179.5° | 180.0° |
| N | C16 | C15 | CL1 | 0.1° | 0.3° |
| C16 | N | C | H3 | 2.0° | 90.0° |
| C16 | N | C | H4 | 118.0° | 149.9° |
| C16 | N | C | H5 | 122.0° | 30.0° |
| C12 | C13 | C14 | H1 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.5° | 0.0° |
| C12 | C13 | C14 | CL | 178.2° | 180.0° |
| C16 | C15 | C14 | C13 | 0.2° | 0.2° |
| C16 | C15 | C14 | CL1 | 179.6° | 179.8° |
| C16 | C15 | C14 | CL | 178.5° | 179.8° |
| C13 | C14 | C15 | CL | 178.7° | 180.0° |
| C13 | C14 | C15 | CL1 | 179.8° | 180.0° |
| C14 | C13 | C12 | H2 | 179.7° | 179.9° |
| C15 | C14 | C13 | H1 | 179.5° | 180.0° |
| CL1 | C15 | C14 | CL | 1.2° | 0.0° |
| CL | C14 | C13 | H1 | 1.8° | 0.0° |
| H1 | C13 | C12 | H2 | 0.3° | 0.0° |
| H3 | C | H4 | H5 | 120.0° | 119.9° |
| H8 | C7 | C6 | H10 | 49.9° | 59.5° |
| H8 | C7 | C6 | H11 | 69.5° | 179.6° |
| H9 | C7 | C6 | H10 | 169.0° | 60.5° |
| H9 | C7 | C6 | H11 | 49.6° | 59.5° |
| H10 | C6 | N2 | H12 | 178.3° | 57.5° |
| H11 | C6 | N2 | H12 | 59.0° | 177.4° |
| H12 | N2 | C5 | H14 | 65.1° | 57.5° |
| H12 | N2 | C5 | H15 | 175.1° | 177.4° |
| H14 | C5 | C4 | H16 | 60.9° | 60.5° |
| H14 | C5 | C4 | H17 | 59.3° | 59.7° |
| H15 | C5 | C4 | H16 | 179.3° | 59.4° |
| H15 | C5 | C4 | H17 | 60.4° | 179.6° |
