HK3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | O3 | sing | 1.43Å | 1.43Å | |
| O3 | C21 | sing | 1.36Å | 1.37Å | |
| N2 | N1 | doub | 1.28Å | 1.37Å | |
| N2 | C14 | sing | 1.32Å | 1.34Å | |
| C23 | C21 | doub | 1.39Å | 1.39Å | |
| C23 | C24 | sing | 1.38Å | 1.39Å | |
| C21 | C19 | sing | 1.40Å | 1.42Å | |
| N1 | C13 | sing | 1.33Å | 1.35Å | |
| C14 | C24 | doub | 1.48Å | 1.43Å | |
| C14 | C15 | sing | 1.42Å | 1.45Å | |
| C24 | C17 | sing | 1.42Å | 1.39Å | |
| C19 | O2 | sing | 1.36Å | 1.37Å | |
| C19 | C18 | doub | 1.38Å | 1.39Å | |
| C13 | C15 | doub | 1.47Å | 1.38Å | |
| C13 | C10 | sing | 1.47Å | 1.48Å | |
| O2 | C20 | sing | 1.43Å | 1.43Å | |
| C15 | C16 | sing | 1.39Å | 1.48Å | |
| C17 | C18 | sing | 1.40Å | 1.39Å | |
| C17 | C16 | doub | 1.41Å | 1.50Å | |
| C10 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.37Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.37Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C4 | sing | 1.48Å | 1.49Å | |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.36Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C23 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | O3 | C21 | 118.4° | 117.0° |
| O3 | C22 | H222 | 109.5° | 109.4° |
| O3 | C22 | H223 | 109.5° | 109.5° |
| O3 | C22 | H221 | 109.5° | 109.5° |
| O3 | C21 | C23 | 124.6° | 119.8° |
| O3 | C21 | C19 | 115.5° | 119.9° |
| N1 | N2 | C14 | 104.4° | 112.7° |
| N2 | N1 | C13 | 113.0° | 111.3° |
| N2 | C14 | C24 | 141.0° | 146.8° |
| N2 | C14 | C15 | 111.1° | 106.8° |
| C21 | C23 | C24 | 119.3° | 120.0° |
| C23 | C21 | C19 | 119.9° | 120.3° |
| C21 | C23 | H11 | 120.3° | 120.0° |
| C23 | C24 | C14 | 129.6° | 133.2° |
| C23 | C24 | C17 | 120.9° | 120.0° |
| C24 | C23 | H11 | 120.4° | 120.0° |
| C21 | C19 | O2 | 115.5° | 119.8° |
| C21 | C19 | C18 | 119.9° | 120.4° |
| N1 | C13 | C15 | 107.2° | 105.4° |
| N1 | C13 | C10 | 121.6° | 127.3° |
| C24 | C14 | C15 | 107.6° | 106.4° |
| C14 | C24 | C17 | 109.5° | 106.8° |
| C14 | C15 | C13 | 104.2° | 103.8° |
| C14 | C15 | C16 | 109.3° | 108.8° |
| C24 | C17 | C18 | 119.9° | 119.5° |
| C24 | C17 | C16 | 109.8° | 108.2° |
| O2 | C19 | C18 | 124.5° | 119.8° |
| C19 | O2 | C20 | 118.1° | 117.0° |
| C19 | C18 | C17 | 120.0° | 119.9° |
| C19 | C18 | H12 | 120.0° | 120.1° |
| C15 | C13 | C10 | 131.1° | 127.3° |
| C13 | C15 | C16 | 146.4° | 147.4° |
| C13 | C10 | C9 | 120.2° | 120.1° |
| C13 | C10 | C11 | 120.8° | 120.0° |
| O2 | C20 | H203 | 109.5° | 109.5° |
| O2 | C20 | H201 | 109.5° | 109.4° |
| O2 | C20 | H202 | 109.5° | 109.5° |
| C15 | C16 | C17 | 103.3° | 109.8° |
| C15 | C16 | H10 | 128.3° | 125.0° |
| C18 | C17 | C16 | 130.0° | 132.4° |
| C17 | C18 | H12 | 120.0° | 120.1° |
| C17 | C16 | H10 | 128.3° | 125.2° |
| C9 | C10 | C11 | 118.4° | 119.9° |
| C10 | C9 | C8 | 120.6° | 120.0° |
| C10 | C9 | H8 | 119.7° | 120.0° |
| C10 | C11 | C12 | 120.6° | 119.9° |
| C10 | C11 | H7 | 119.7° | 120.0° |
| C9 | C8 | C7 | 121.5° | 120.0° |
| C8 | C9 | H8 | 119.7° | 120.1° |
| C9 | C8 | H9 | 119.3° | 120.0° |
| C11 | C12 | C7 | 121.2° | 120.1° |
| C11 | C12 | H6 | 119.4° | 119.9° |
| C12 | C11 | H7 | 119.7° | 120.1° |
| C8 | C7 | C12 | 117.5° | 120.1° |
| C8 | C7 | C4 | 120.9° | 120.0° |
| C7 | C8 | H9 | 119.3° | 120.0° |
| C12 | C7 | C4 | 121.5° | 119.9° |
| C7 | C12 | H6 | 119.4° | 120.0° |
| C7 | C4 | C5 | 120.7° | 120.0° |
| C7 | C4 | C3 | 120.8° | 120.1° |
| C5 | C4 | C3 | 117.3° | 119.9° |
| C4 | C5 | C6 | 121.6° | 119.9° |
| C4 | C5 | H3 | 119.2° | 120.1° |
| C4 | C3 | C2 | 121.5° | 119.9° |
| C4 | C3 | H4 | 119.3° | 120.0° |
| C5 | C6 | C1 | 119.9° | 120.1° |
| C5 | C6 | H2 | 120.1° | 120.0° |
| C6 | C5 | H3 | 119.2° | 120.0° |
| C3 | C2 | C1 | 120.0° | 120.1° |
| C2 | C3 | H4 | 119.3° | 120.1° |
| C3 | C2 | H5 | 120.0° | 120.0° |
| C6 | C1 | C2 | 119.7° | 120.1° |
| C6 | C1 | O1 | 119.8° | 119.9° |
| C1 | C6 | H2 | 120.0° | 119.9° |
| C2 | C1 | O1 | 120.5° | 120.0° |
| C1 | C2 | H5 | 120.0° | 119.9° |
| C1 | O1 | H1 | 109.5° | 113.9° |
| H222 | C22 | H223 | 109.5° | 109.4° |
| H222 | C22 | H221 | 109.5° | 109.5° |
| H223 | C22 | H221 | 109.4° | 109.5° |
| H203 | C20 | H201 | 109.5° | 109.5° |
| H203 | C20 | H202 | 109.4° | 109.4° |
| H201 | C20 | H202 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | O3 | C21 | C23 | 8.7° | 0.0° |
| C22 | O3 | C21 | C19 | 173.0° | 180.0° |
| O3 | C22 | H222 | H223 | 120.0° | 120.0° |
| O3 | C22 | H222 | H221 | 120.0° | 120.0° |
| O3 | C22 | H223 | H221 | 120.0° | 120.0° |
| O3 | C21 | C23 | C19 | 178.3° | 180.0° |
| O3 | C21 | C23 | C24 | 176.6° | 180.0° |
| O3 | C21 | C19 | O2 | 2.5° | 0.0° |
| O3 | C21 | C19 | C18 | 178.8° | 180.0° |
| O3 | C21 | C23 | H11 | 3.4° | 0.0° |
| C21 | O3 | C22 | H222 | 180.0° | 60.0° |
| C21 | O3 | C22 | H223 | 60.0° | 180.0° |
| C21 | O3 | C22 | H221 | 60.0° | 60.0° |
| N1 | N2 | C14 | C24 | 172.5° | 179.8° |
| N1 | N2 | C14 | C15 | 0.7° | 0.2° |
| N2 | N1 | C13 | C15 | 0.4° | 0.4° |
| N2 | N1 | C13 | C10 | 178.6° | 179.8° |
| N2 | C14 | C24 | C23 | 8.8° | 0.0° |
| C14 | N2 | N1 | C13 | 0.2° | 0.4° |
| N2 | C14 | C24 | C15 | 173.3° | 180.0° |
| N2 | C14 | C24 | C17 | 172.0° | 180.0° |
| N2 | C14 | C15 | C13 | 0.9° | 0.0° |
| N2 | C14 | C15 | C16 | 178.4° | 180.0° |
| C21 | C23 | C24 | H11 | 180.0° | 180.0° |
| C21 | C23 | C24 | C14 | 177.8° | 180.0° |
| C21 | C23 | C24 | C17 | 1.3° | 0.0° |
| C23 | C21 | C19 | O2 | 175.9° | 180.0° |
| C23 | C21 | C19 | C18 | 0.4° | 0.0° |
| C24 | C23 | C21 | C19 | 1.7° | 0.0° |
| C23 | C24 | C14 | C17 | 179.2° | 180.0° |
| C23 | C24 | C14 | C15 | 177.9° | 180.0° |
| C23 | C24 | C17 | C18 | 1.1° | 0.1° |
| C23 | C24 | C17 | C16 | 174.3° | 180.0° |
| C21 | C19 | O2 | C18 | 176.2° | 180.0° |
| C21 | C19 | O2 | C20 | 172.5° | 180.0° |
| C21 | C19 | C18 | C17 | 2.8° | 0.1° |
| C19 | C21 | C23 | H11 | 178.4° | 180.0° |
| C21 | C19 | C18 | H12 | 177.2° | 180.0° |
| N1 | C13 | C15 | C14 | 0.7° | 0.2° |
| N1 | C13 | C15 | C10 | 178.8° | 179.8° |
| N1 | C13 | C15 | C16 | 176.5° | 179.7° |
| N1 | C13 | C10 | C9 | 16.3° | 0.2° |
| N1 | C13 | C10 | C11 | 172.3° | 180.0° |
| C24 | C14 | C15 | C13 | 174.6° | 180.0° |
| C24 | C14 | C15 | C16 | 2.9° | 0.0° |
| C14 | C24 | C17 | C18 | 179.7° | 180.0° |
| C14 | C24 | C17 | C16 | 5.0° | 0.0° |
| C14 | C24 | C23 | H11 | 2.2° | 0.0° |
| C15 | C14 | C24 | C17 | 1.3° | 0.0° |
| C14 | C15 | C13 | C16 | 175.8° | 179.9° |
| C14 | C15 | C13 | C10 | 178.1° | 180.0° |
| C14 | C15 | C16 | C17 | 5.6° | 0.1° |
| C14 | C15 | C16 | H10 | 174.4° | 179.9° |
| C24 | C17 | C18 | C19 | 3.2° | 0.1° |
| C24 | C17 | C16 | C15 | 6.5° | 0.1° |
| C24 | C17 | C18 | C16 | 174.3° | 179.9° |
| C24 | C17 | C16 | H10 | 173.5° | 179.9° |
| C17 | C24 | C23 | H11 | 178.7° | 180.0° |
| C24 | C17 | C18 | H12 | 176.8° | 180.0° |
| O2 | C19 | C18 | C17 | 173.2° | 179.9° |
| O2 | C19 | C18 | H12 | 6.8° | 0.0° |
| C19 | O2 | C20 | H203 | 180.0° | 179.9° |
| C19 | O2 | C20 | H201 | 60.0° | 60.0° |
| C19 | O2 | C20 | H202 | 60.0° | 60.0° |
| C18 | C19 | O2 | C20 | 3.7° | 0.0° |
| C19 | C18 | C17 | H12 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 171.1° | 180.0° |
| C13 | C15 | C16 | C17 | 170.1° | 180.0° |
| C15 | C13 | C10 | C9 | 162.4° | 180.0° |
| C15 | C13 | C10 | C11 | 9.1° | 0.2° |
| C13 | C15 | C16 | H10 | 9.9° | 0.1° |
| C10 | C13 | C15 | C16 | 2.3° | 0.1° |
| C13 | C10 | C9 | C11 | 171.6° | 179.8° |
| C13 | C10 | C9 | C8 | 167.5° | 180.0° |
| C13 | C10 | C11 | C12 | 169.1° | 179.8° |
| C13 | C10 | C11 | H7 | 10.9° | 0.2° |
| C13 | C10 | C9 | H8 | 12.5° | 0.2° |
| O2 | C20 | H203 | H201 | 120.0° | 120.0° |
| O2 | C20 | H203 | H202 | 120.0° | 120.0° |
| O2 | C20 | H201 | H202 | 120.0° | 120.0° |
| C15 | C16 | C17 | C18 | 178.8° | 180.0° |
| C15 | C16 | C17 | H10 | 180.0° | 179.9° |
| C18 | C17 | C16 | H10 | 1.2° | 0.1° |
| C16 | C17 | C18 | H12 | 8.9° | 0.0° |
| C10 | C9 | C8 | H8 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 2.5° | 0.1° |
| C10 | C9 | C8 | C7 | 1.0° | 0.5° |
| C9 | C10 | C11 | H7 | 177.5° | 180.0° |
| C10 | C9 | C8 | H9 | 179.1° | 180.0° |
| C11 | C10 | C9 | C8 | 4.1° | 0.2° |
| C10 | C11 | C12 | H7 | 180.0° | 179.9° |
| C10 | C11 | C12 | C7 | 2.3° | 0.0° |
| C10 | C11 | C12 | H6 | 177.6° | 180.0° |
| C11 | C10 | C9 | H8 | 175.9° | 180.0° |
| C9 | C8 | C7 | H9 | 180.0° | 179.5° |
| C9 | C8 | C7 | C12 | 3.7° | 0.5° |
| C9 | C8 | C7 | C4 | 180.0° | 179.8° |
| C11 | C12 | C7 | C8 | 5.4° | 0.3° |
| C11 | C12 | C7 | H6 | 180.0° | 180.0° |
| C11 | C12 | C7 | C4 | 178.4° | 180.0° |
| C8 | C7 | C12 | C4 | 176.3° | 179.7° |
| C8 | C7 | C4 | C5 | 12.3° | 0.3° |
| C8 | C7 | C4 | C3 | 155.0° | 179.7° |
| C8 | C7 | C12 | H6 | 174.6° | 179.8° |
| C7 | C8 | C9 | H8 | 179.0° | 179.7° |
| C12 | C7 | C4 | C5 | 171.6° | 180.0° |
| C12 | C7 | C4 | C3 | 21.1° | 0.0° |
| C7 | C12 | C11 | H7 | 177.7° | 180.0° |
| C12 | C7 | C8 | H9 | 176.2° | 180.0° |
| C7 | C4 | C5 | C3 | 167.7° | 180.0° |
| C7 | C4 | C5 | C6 | 166.0° | 180.0° |
| C7 | C4 | C3 | C2 | 164.5° | 179.7° |
| C7 | C4 | C5 | H3 | 14.0° | 0.1° |
| C7 | C4 | C3 | H4 | 15.5° | 0.1° |
| C4 | C7 | C12 | H6 | 1.6° | 0.1° |
| C4 | C7 | C8 | H9 | 0.0° | 0.2° |
| C4 | C5 | C6 | H3 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 3.2° | 0.3° |
| C4 | C5 | C6 | C1 | 1.0° | 0.0° |
| C4 | C5 | C6 | H2 | 179.0° | 180.0° |
| C5 | C4 | C3 | H4 | 176.8° | 180.0° |
| C3 | C4 | C5 | C6 | 1.7° | 0.0° |
| C4 | C3 | C2 | H4 | 180.0° | 179.7° |
| C4 | C3 | C2 | C1 | 2.0° | 0.6° |
| C3 | C4 | C5 | H3 | 178.3° | 179.9° |
| C4 | C3 | C2 | H5 | 177.9° | 180.0° |
| C5 | C6 | C1 | H2 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 2.2° | 0.3° |
| C5 | C6 | C1 | O1 | 176.6° | 179.9° |
| C3 | C2 | C1 | C6 | 0.7° | 0.6° |
| C3 | C2 | C1 | H5 | 180.0° | 179.5° |
| C3 | C2 | C1 | O1 | 178.1° | 179.8° |
| C6 | C1 | C2 | O1 | 178.8° | 179.7° |
| C6 | C1 | O1 | H1 | 180.0° | 90.0° |
| C1 | C6 | C5 | H3 | 179.0° | 179.9° |
| C6 | C1 | C2 | H5 | 179.3° | 180.0° |
| C2 | C1 | O1 | H1 | 1.2° | 90.3° |
| C2 | C1 | C6 | H2 | 177.8° | 179.8° |
| C1 | C2 | C3 | H4 | 178.0° | 179.8° |
| O1 | C1 | C6 | H2 | 3.4° | 0.1° |
| O1 | C1 | C2 | H5 | 1.9° | 0.3° |
| H2 | C6 | C5 | H3 | 1.0° | 0.0° |
| H4 | C3 | C2 | H5 | 2.0° | 0.3° |
| H6 | C12 | C11 | H7 | 2.4° | 0.0° |
| H8 | C9 | C8 | H9 | 1.0° | 0.2° |
| H222 | C22 | H223 | H221 | 120.0° | 120.0° |
| H203 | C20 | H201 | H202 | 120.0° | 120.0° |
