KXH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | N | sing | 1.47Å | 1.46Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C4 | N | sing | 1.34Å | 1.34Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | O | sing | 1.45Å | 1.46Å | |
| C1 | C | sing | 1.53Å | 1.50Å | |
| O | C2 | sing | 1.35Å | 1.34Å | |
| N | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| C7 | C6 | sing | 1.53Å | 1.51Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.47Å | 1.48Å | |
| C3 | C9 | sing | 1.47Å | 1.43Å | Aromatic |
| C2 | O1 | doub | 1.22Å | 1.21Å | |
| N2 | C9 | doub | 1.31Å | 1.33Å | Aromatic |
| C9 | C10 | sing | 1.48Å | 1.48Å | |
| C8 | N1 | sing | 1.47Å | 1.47Å | |
| C10 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | CL | sing | 1.74Å | 1.74Å | |
| C13 | CL1 | sing | 1.74Å | 1.73Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.08Å | 1.08Å | |
| C5 | H14 | sing | 1.09Å | 1.10Å | |
| C5 | H15 | sing | 1.09Å | 1.10Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C6 | H17 | sing | 1.09Å | 1.10Å | |
| N1 | H18 | sing | 1.01Å | 1.00Å | |
| N1 | H19 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C5 | C6 | 112.1° | 109.4° |
| C5 | N | C4 | 127.3° | 125.1° |
| C5 | N | N2 | 118.9° | 125.2° |
| N | C5 | H14 | 108.8° | 109.5° |
| N | C5 | H15 | 108.8° | 109.4° |
| C5 | C6 | C7 | 115.3° | 109.5° |
| C6 | C5 | H14 | 108.8° | 109.5° |
| C6 | C5 | H15 | 108.8° | 109.5° |
| C5 | C6 | H16 | 108.0° | 109.5° |
| C5 | C6 | H17 | 108.0° | 109.5° |
| N | C4 | C3 | 106.3° | 107.8° |
| C4 | N | N2 | 113.7° | 109.7° |
| N | C4 | H13 | 126.8° | 126.1° |
| C4 | C3 | C2 | 125.2° | 126.8° |
| C4 | C3 | C9 | 104.6° | 106.4° |
| C3 | C4 | H13 | 126.8° | 126.0° |
| O | C1 | C | 109.8° | 109.5° |
| C1 | O | C2 | 117.4° | 117.0° |
| O | C1 | H11 | 109.4° | 109.4° |
| O | C1 | H12 | 109.4° | 109.5° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C | H9 | 109.4° | 109.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| C | C1 | H11 | 109.4° | 109.5° |
| C | C1 | H12 | 109.4° | 109.5° |
| O | C2 | C3 | 111.9° | 120.0° |
| O | C2 | O1 | 124.1° | 120.0° |
| N | N2 | C9 | 103.8° | 109.1° |
| C6 | C7 | C8 | 113.0° | 109.5° |
| C6 | C7 | H6 | 108.6° | 109.5° |
| C6 | C7 | H7 | 108.6° | 109.5° |
| C7 | C6 | H16 | 108.0° | 109.4° |
| C7 | C6 | H17 | 108.0° | 109.4° |
| C7 | C8 | N1 | 113.6° | 109.5° |
| C7 | C8 | H4 | 108.4° | 109.5° |
| C7 | C8 | H5 | 108.4° | 109.4° |
| C8 | C7 | H6 | 108.6° | 109.4° |
| C8 | C7 | H7 | 108.6° | 109.5° |
| C2 | C3 | C9 | 130.2° | 126.8° |
| C3 | C2 | O1 | 124.0° | 120.0° |
| C3 | C9 | N2 | 111.5° | 107.0° |
| C3 | C9 | C10 | 129.4° | 126.5° |
| N2 | C9 | C10 | 119.0° | 126.5° |
| C9 | C10 | C15 | 120.9° | 120.1° |
| C9 | C10 | C11 | 120.0° | 120.1° |
| N1 | C8 | H4 | 108.4° | 109.5° |
| N1 | C8 | H5 | 108.4° | 109.4° |
| C8 | N1 | H18 | 109.5° | 111.0° |
| C8 | N1 | H19 | 109.4° | 111.0° |
| C15 | C10 | C11 | 119.1° | 119.8° |
| C10 | C15 | C14 | 120.5° | 119.9° |
| C10 | C15 | H1 | 119.7° | 120.0° |
| C10 | C11 | C12 | 120.2° | 119.8° |
| C10 | C11 | H3 | 119.9° | 120.1° |
| C15 | C14 | C13 | 120.0° | 120.1° |
| C14 | C15 | H1 | 119.8° | 120.1° |
| C15 | C14 | H2 | 120.0° | 119.9° |
| C11 | C12 | C13 | 120.1° | 120.1° |
| C11 | C12 | CL | 119.1° | 119.9° |
| C12 | C11 | H3 | 119.9° | 120.1° |
| C14 | C13 | C12 | 120.0° | 120.2° |
| C14 | C13 | CL1 | 119.3° | 119.9° |
| C13 | C14 | H2 | 120.0° | 120.0° |
| C13 | C12 | CL | 120.6° | 120.0° |
| C12 | C13 | CL1 | 120.8° | 119.9° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H6 | C7 | H7 | 109.5° | 109.4° |
| H8 | C | H9 | 109.5° | 109.5° |
| H8 | C | H10 | 109.4° | 109.4° |
| H9 | C | H10 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.4° |
| H14 | C5 | H15 | 109.5° | 109.5° |
| H16 | C6 | H17 | 109.5° | 109.5° |
| H18 | N1 | H19 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C5 | C6 | H14 | 120.4° | 120.0° |
| N | C5 | C6 | H15 | 120.4° | 119.9° |
| C5 | N | C4 | N2 | 176.9° | 179.7° |
| C5 | N | C4 | C3 | 175.8° | 179.7° |
| N | C5 | C6 | C7 | 112.7° | 180.0° |
| C5 | N | N2 | C9 | 175.7° | 179.8° |
| C5 | N | C4 | H13 | 4.2° | 0.3° |
| N | C5 | H14 | H15 | 118.8° | 120.0° |
| N | C5 | C6 | H16 | 8.2° | 60.0° |
| N | C5 | C6 | H17 | 126.5° | 60.0° |
| C6 | C5 | N | C4 | 135.8° | 124.7° |
| C6 | C5 | N | N2 | 41.0° | 55.0° |
| C5 | C6 | C7 | H16 | 120.8° | 120.0° |
| C5 | C6 | C7 | H17 | 120.8° | 120.0° |
| C5 | C6 | C7 | C8 | 128.7° | 180.0° |
| C5 | C6 | C7 | H6 | 110.8° | 60.0° |
| C5 | C6 | C7 | H7 | 8.2° | 60.0° |
| C6 | C5 | H14 | H15 | 118.8° | 120.0° |
| C5 | C6 | H16 | H17 | 117.4° | 120.0° |
| N | C4 | C3 | H13 | 180.0° | 180.0° |
| N | C4 | C3 | C2 | 178.1° | 180.0° |
| N | C4 | C3 | C9 | 0.3° | 0.0° |
| C4 | N | N2 | C9 | 1.5° | 0.0° |
| C4 | N | C5 | H14 | 103.8° | 115.3° |
| C4 | N | C5 | H15 | 15.4° | 4.7° |
| C4 | C3 | C2 | O | 89.2° | 5.8° |
| C3 | C4 | N | N2 | 1.1° | 0.0° |
| C4 | C3 | C2 | C9 | 177.9° | 180.0° |
| C4 | C3 | C2 | O1 | 92.0° | 174.2° |
| C4 | C3 | C9 | N2 | 0.6° | 0.0° |
| C4 | C3 | C9 | C10 | 175.6° | 179.9° |
| O | C1 | C | H11 | 120.0° | 120.0° |
| O | C1 | C | H12 | 120.0° | 120.0° |
| C1 | O | C2 | C3 | 178.1° | 180.0° |
| C1 | O | C2 | O1 | 3.1° | 0.0° |
| O | C1 | C | H8 | 180.0° | 60.0° |
| O | C1 | C | H9 | 60.0° | 180.0° |
| O | C1 | C | H10 | 60.0° | 60.0° |
| O | C1 | H11 | H12 | 119.9° | 120.0° |
| C | C1 | O | C2 | 60.1° | 180.0° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C | C1 | H11 | H12 | 119.9° | 120.0° |
| O | C2 | C3 | O1 | 178.8° | 180.0° |
| O | C2 | C3 | C9 | 92.9° | 174.2° |
| C2 | O | C1 | H11 | 59.9° | 60.0° |
| C2 | O | C1 | H12 | 179.9° | 59.9° |
| N | N2 | C9 | C3 | 1.2° | 0.0° |
| N | N2 | C9 | C10 | 175.5° | 179.9° |
| N2 | N | C4 | H13 | 178.9° | 180.0° |
| N2 | N | C5 | H14 | 79.4° | 65.1° |
| N2 | N | C5 | H15 | 161.4° | 174.9° |
| C6 | C7 | C8 | H6 | 120.5° | 120.0° |
| C6 | C7 | C8 | H7 | 120.5° | 120.0° |
| C6 | C7 | C8 | N1 | 120.9° | 180.0° |
| C6 | C7 | C8 | H4 | 0.3° | 60.0° |
| C6 | C7 | C8 | H5 | 118.5° | 60.1° |
| C6 | C7 | H6 | H7 | 118.4° | 120.0° |
| C7 | C6 | C5 | H14 | 126.9° | 60.0° |
| C7 | C6 | C5 | H15 | 7.7° | 60.1° |
| C7 | C6 | H16 | H17 | 117.4° | 120.0° |
| C7 | C8 | N1 | H4 | 120.6° | 120.1° |
| C7 | C8 | N1 | H5 | 120.6° | 119.9° |
| C7 | C8 | H4 | H5 | 118.1° | 120.0° |
| C8 | C7 | H6 | H7 | 118.4° | 119.9° |
| C8 | C7 | C6 | H16 | 7.9° | 60.0° |
| C8 | C7 | C6 | H17 | 110.5° | 60.0° |
| C7 | C8 | N1 | H18 | 180.0° | 180.0° |
| C7 | C8 | N1 | H19 | 60.0° | 56.0° |
| C2 | C3 | C9 | N2 | 178.9° | 180.0° |
| C2 | C3 | C9 | C10 | 2.6° | 0.1° |
| C2 | C3 | C4 | H13 | 1.9° | 0.0° |
| C9 | C3 | C2 | O1 | 85.9° | 5.7° |
| C3 | C9 | N2 | C10 | 176.7° | 179.9° |
| C3 | C9 | C10 | C15 | 141.6° | 136.3° |
| C3 | C9 | C10 | C11 | 40.0° | 44.2° |
| C9 | C3 | C4 | H13 | 179.7° | 180.0° |
| N2 | C9 | C10 | C15 | 42.4° | 43.6° |
| N2 | C9 | C10 | C11 | 136.0° | 135.9° |
| C9 | C10 | C15 | C11 | 178.5° | 179.5° |
| C9 | C10 | C15 | C14 | 179.5° | 180.0° |
| C9 | C10 | C11 | C12 | 178.2° | 179.9° |
| C9 | C10 | C15 | H1 | 0.5° | 0.3° |
| C9 | C10 | C11 | H3 | 1.8° | 0.2° |
| N1 | C8 | H4 | H5 | 118.1° | 119.9° |
| N1 | C8 | C7 | H6 | 118.5° | 60.0° |
| N1 | C8 | C7 | H7 | 0.4° | 59.9° |
| C8 | N1 | H18 | H19 | 120.0° | 124.0° |
| C10 | C15 | C14 | H1 | 180.0° | 179.7° |
| C15 | C10 | C11 | C12 | 0.3° | 0.5° |
| C10 | C15 | C14 | C13 | 0.5° | 0.3° |
| C10 | C15 | C14 | H2 | 179.5° | 179.7° |
| C15 | C10 | C11 | H3 | 179.7° | 179.7° |
| C11 | C10 | C15 | C14 | 1.1° | 0.5° |
| C10 | C11 | C12 | H3 | 180.0° | 179.8° |
| C10 | C11 | C12 | C13 | 2.2° | 0.2° |
| C10 | C11 | C12 | CL | 173.3° | 179.8° |
| C11 | C10 | C15 | H1 | 178.9° | 179.8° |
| C15 | C14 | C13 | H2 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 1.4° | 0.0° |
| C15 | C14 | C13 | CL1 | 176.7° | 180.0° |
| C11 | C12 | C13 | C14 | 2.7° | 0.0° |
| C11 | C12 | C13 | CL | 175.5° | 180.0° |
| C11 | C12 | C13 | CL1 | 175.3° | 180.0° |
| C14 | C13 | C12 | CL1 | 178.1° | 180.0° |
| C14 | C13 | C12 | CL | 172.7° | 180.0° |
| C13 | C14 | C15 | H1 | 179.5° | 180.0° |
| C12 | C13 | C14 | H2 | 178.6° | 180.0° |
| C13 | C12 | C11 | H3 | 177.8° | 180.0° |
| CL | C12 | C13 | CL1 | 9.2° | 0.0° |
| CL | C12 | C11 | H3 | 6.7° | 0.0° |
| CL1 | C13 | C14 | H2 | 3.3° | 0.0° |
| H1 | C15 | C14 | H2 | 0.5° | 0.1° |
| H4 | C8 | C7 | H6 | 120.9° | 60.0° |
| H4 | C8 | C7 | H7 | 120.2° | 180.0° |
| H4 | C8 | N1 | H18 | 59.4° | 60.0° |
| H4 | C8 | N1 | H19 | 179.4° | 176.1° |
| H5 | C8 | C7 | H6 | 2.1° | 179.9° |
| H5 | C8 | C7 | H7 | 121.0° | 60.0° |
| H5 | C8 | N1 | H18 | 59.4° | 60.0° |
| H5 | C8 | N1 | H19 | 60.6° | 63.9° |
| H6 | C7 | C6 | H16 | 128.4° | 180.0° |
| H6 | C7 | C6 | H17 | 10.1° | 60.0° |
| H7 | C7 | C6 | H16 | 112.7° | 60.0° |
| H7 | C7 | C6 | H17 | 129.0° | 180.0° |
| H8 | C | H9 | H10 | 120.0° | 120.0° |
| H8 | C | C1 | H11 | 60.0° | 60.0° |
| H8 | C | C1 | H12 | 60.0° | NaN° |
| H9 | C | C1 | H11 | 180.0° | 60.0° |
| H9 | C | C1 | H12 | 60.1° | 60.0° |
| H10 | C | C1 | H11 | 60.0° | NaN° |
| H10 | C | C1 | H12 | 179.9° | 60.0° |
| H14 | C5 | C6 | H16 | 112.2° | 60.0° |
| H14 | C5 | C6 | H17 | 6.1° | 180.0° |
| H15 | C5 | C6 | H16 | 128.5° | 180.0° |
| H15 | C5 | C6 | H17 | 113.1° | 59.9° |
