HK4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | O4 | sing | 1.43Å | 1.43Å | |
| O4 | C18 | sing | 1.36Å | 1.37Å | |
| N2 | N1 | sing | 1.40Å | 1.37Å | Aromatic |
| N2 | C11 | doub | 1.32Å | 1.34Å | Aromatic |
| C20 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| N1 | C10 | sing | 1.37Å | 1.41Å | Aromatic |
| C11 | C21 | sing | 1.49Å | 1.45Å | |
| C11 | C12 | sing | 1.40Å | 1.44Å | Aromatic |
| C21 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.43Å | 1.39Å | |
| C16 | O3 | sing | 1.36Å | 1.37Å | |
| C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.48Å | |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.50Å | |
| O3 | C17 | sing | 1.43Å | 1.43Å | |
| C9 | C8 | trip | 1.17Å | 1.19Å | |
| C8 | C4 | sing | 1.43Å | 1.44Å | |
| C4 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | O2 | sing | 1.36Å | 1.37Å | |
| C1 | O1 | sing | 1.36Å | 1.36Å | |
| C7 | O2 | sing | 1.43Å | 1.43Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å | |
| C7 | H73 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | O4 | C18 | 118.5° | 117.1° |
| O4 | C19 | H191 | 109.5° | 109.4° |
| O4 | C19 | H192 | 109.5° | 109.5° |
| O4 | C19 | H193 | 109.5° | 109.5° |
| O4 | C18 | C20 | 125.1° | 119.9° |
| O4 | C18 | C16 | 115.1° | 120.0° |
| N1 | N2 | C11 | 104.1° | 108.8° |
| N2 | N1 | C10 | 113.0° | 108.0° |
| N2 | N1 | H1 | 123.5° | 126.0° |
| N2 | C11 | C21 | 141.5° | 142.6° |
| N2 | C11 | C12 | 112.1° | 108.1° |
| C18 | C20 | C21 | 119.6° | 120.0° |
| C20 | C18 | C16 | 119.8° | 120.1° |
| C18 | C20 | H9 | 120.2° | 120.0° |
| C20 | C21 | C11 | 129.2° | 131.0° |
| C20 | C21 | C14 | 120.7° | 119.5° |
| C21 | C20 | H9 | 120.2° | 120.0° |
| C18 | C16 | O3 | 114.9° | 120.0° |
| C18 | C16 | C15 | 119.9° | 119.9° |
| N1 | C10 | C12 | 105.5° | 107.2° |
| N1 | C10 | C9 | 124.5° | 126.4° |
| C10 | N1 | H1 | 123.5° | 126.0° |
| C21 | C11 | C12 | 106.2° | 109.3° |
| C11 | C21 | C14 | 110.1° | 109.5° |
| C11 | C12 | C10 | 105.3° | 107.9° |
| C11 | C12 | C13 | 110.5° | 107.5° |
| C21 | C14 | C15 | 120.0° | 120.4° |
| C21 | C14 | C13 | 109.8° | 107.7° |
| C12 | C10 | C9 | 129.8° | 126.4° |
| C10 | C12 | C13 | 144.2° | 144.6° |
| C10 | C9 | C8 | 173.4° | 179.9° |
| O3 | C16 | C15 | 125.2° | 120.1° |
| C16 | O3 | C17 | 118.4° | 117.0° |
| C16 | C15 | C14 | 120.1° | 120.1° |
| C16 | C15 | H8 | 120.0° | 119.9° |
| C12 | C13 | C14 | 103.2° | 106.1° |
| C12 | C13 | H6 | 111.0° | 110.1° |
| C12 | C13 | H7 | 111.0° | 110.1° |
| C15 | C14 | C13 | 130.2° | 131.9° |
| C14 | C15 | H8 | 120.0° | 120.0° |
| C14 | C13 | H6 | 111.0° | 110.1° |
| C14 | C13 | H7 | 111.0° | 110.2° |
| O3 | C17 | H172 | 109.5° | 109.4° |
| O3 | C17 | H171 | 109.5° | 109.5° |
| O3 | C17 | H173 | 109.5° | 109.5° |
| C9 | C8 | C4 | 177.8° | 180.0° |
| C8 | C4 | C3 | 120.5° | 120.1° |
| C8 | C4 | C5 | 119.3° | 120.1° |
| C3 | C4 | C5 | 120.2° | 119.8° |
| C4 | C3 | C2 | 120.0° | 120.0° |
| C4 | C3 | H4 | 120.0° | 120.0° |
| C4 | C5 | C6 | 119.7° | 119.8° |
| C4 | C5 | H5 | 120.1° | 120.0° |
| C3 | C2 | C1 | 120.3° | 120.2° |
| C2 | C3 | H4 | 120.0° | 120.1° |
| C3 | C2 | H3 | 119.9° | 119.9° |
| C5 | C6 | C1 | 120.2° | 120.0° |
| C5 | C6 | O2 | 125.3° | 120.0° |
| C6 | C5 | H5 | 120.1° | 120.1° |
| C2 | C1 | C6 | 119.6° | 120.2° |
| C2 | C1 | O1 | 120.0° | 119.9° |
| C1 | C2 | H3 | 119.8° | 119.9° |
| C1 | C6 | O2 | 114.5° | 120.0° |
| C6 | C1 | O1 | 120.4° | 119.9° |
| C6 | O2 | C7 | 118.1° | 117.0° |
| C1 | O1 | H2 | 109.5° | 114.0° |
| O2 | C7 | H73 | 109.5° | 109.4° |
| O2 | C7 | H72 | 109.5° | 109.5° |
| O2 | C7 | H71 | 109.4° | 109.5° |
| H73 | C7 | H72 | 109.5° | 109.5° |
| H73 | C7 | H71 | 109.5° | 109.4° |
| H72 | C7 | H71 | 109.5° | 109.5° |
| H6 | C13 | H7 | 109.5° | 110.1° |
| H191 | C19 | H192 | 109.4° | 109.5° |
| H191 | C19 | H193 | 109.5° | 109.4° |
| H192 | C19 | H193 | 109.5° | 109.5° |
| H172 | C17 | H171 | 109.4° | 109.5° |
| H172 | C17 | H173 | 109.5° | 109.5° |
| H171 | C17 | H173 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | O4 | C18 | C20 | 3.1° | 0.0° |
| C19 | O4 | C18 | C16 | 175.9° | 180.0° |
| O4 | C19 | H191 | H192 | 120.0° | 120.0° |
| O4 | C19 | H191 | H193 | 120.0° | 120.1° |
| O4 | C19 | H192 | H193 | 120.0° | 120.1° |
| O4 | C18 | C20 | C16 | 179.0° | 180.0° |
| O4 | C18 | C20 | C21 | 179.3° | 180.0° |
| O4 | C18 | C16 | O3 | 0.9° | 0.0° |
| O4 | C18 | C16 | C15 | 178.7° | 179.9° |
| O4 | C18 | C20 | H9 | 0.7° | 0.1° |
| C18 | O4 | C19 | H191 | 180.0° | 60.0° |
| C18 | O4 | C19 | H192 | 60.0° | 60.0° |
| C18 | O4 | C19 | H193 | 60.0° | 180.0° |
| N2 | N1 | C10 | H1 | 180.0° | 179.5° |
| N1 | N2 | C11 | C21 | 174.2° | 179.7° |
| N1 | N2 | C11 | C12 | 0.3° | 0.3° |
| N2 | N1 | C10 | C12 | 0.1° | 0.5° |
| N2 | N1 | C10 | C9 | 175.1° | 179.8° |
| N2 | C11 | C21 | C20 | 3.7° | 0.0° |
| C11 | N2 | N1 | C10 | 0.2° | 0.5° |
| N2 | C11 | C21 | C12 | 174.7° | 180.0° |
| N2 | C11 | C21 | C14 | 174.0° | 180.0° |
| N2 | C11 | C12 | C10 | 0.4° | 0.0° |
| N2 | C11 | C12 | C13 | 177.8° | 180.0° |
| C11 | N2 | N1 | H1 | 179.8° | 179.9° |
| C18 | C20 | C21 | H9 | 180.0° | 179.9° |
| C18 | C20 | C21 | C11 | 176.6° | 180.0° |
| C18 | C20 | C21 | C14 | 0.9° | 0.0° |
| C20 | C18 | C16 | O3 | 180.0° | 180.0° |
| C20 | C18 | C16 | C15 | 0.3° | 0.0° |
| C21 | C20 | C18 | C16 | 0.4° | 0.0° |
| C20 | C21 | C11 | C14 | 177.7° | 180.0° |
| C20 | C21 | C11 | C12 | 178.4° | 180.0° |
| C20 | C21 | C14 | C15 | 0.7° | 0.0° |
| C20 | C21 | C14 | C13 | 179.6° | 180.0° |
| C18 | C16 | O3 | C15 | 179.6° | 179.9° |
| C18 | C16 | C15 | C14 | 0.5° | 0.0° |
| C18 | C16 | O3 | C17 | 177.7° | 180.0° |
| C16 | C18 | C20 | H9 | 179.6° | 179.9° |
| C18 | C16 | C15 | H8 | 179.4° | 180.0° |
| N1 | C10 | C12 | C11 | 0.3° | 0.3° |
| N1 | C10 | C12 | C9 | 174.8° | 179.7° |
| N1 | C10 | C12 | C13 | 176.1° | 179.7° |
| N1 | C10 | C9 | C8 | 157.2° | 19.5° |
| C21 | C11 | C12 | C10 | 176.1° | 180.0° |
| C21 | C11 | C12 | C13 | 1.4° | 0.0° |
| C11 | C21 | C14 | C15 | 177.2° | 180.0° |
| C11 | C21 | C14 | C13 | 2.4° | 0.0° |
| C11 | C21 | C20 | H9 | 3.4° | 0.1° |
| C12 | C11 | C21 | C14 | 0.7° | 0.0° |
| C11 | C12 | C10 | C13 | 175.9° | 180.0° |
| C11 | C12 | C10 | C9 | 174.6° | 180.0° |
| C11 | C12 | C13 | C14 | 2.7° | 0.0° |
| C11 | C12 | C13 | H6 | 121.6° | 119.1° |
| C11 | C12 | C13 | H7 | 116.3° | 119.2° |
| C21 | C14 | C15 | C16 | 0.0° | 0.0° |
| C21 | C14 | C13 | C12 | 3.1° | 0.0° |
| C21 | C14 | C15 | C13 | 179.6° | 179.9° |
| C21 | C14 | C13 | H6 | 122.1° | 119.2° |
| C21 | C14 | C13 | H7 | 115.9° | 119.1° |
| C14 | C21 | C20 | H9 | 179.1° | 180.0° |
| C21 | C14 | C15 | H8 | 180.0° | 180.0° |
| C10 | C12 | C13 | C14 | 173.1° | 180.0° |
| C12 | C10 | C9 | C8 | 16.8° | 160.2° |
| C10 | C12 | C13 | H6 | 54.1° | 60.8° |
| C10 | C12 | C13 | H7 | 67.9° | 60.9° |
| C12 | C10 | N1 | H1 | 179.9° | 179.9° |
| C9 | C10 | C12 | C13 | 1.3° | 0.0° |
| C10 | C9 | C8 | C4 | 74.0° | 162.6° |
| C9 | C10 | N1 | H1 | 4.9° | 0.3° |
| O3 | C16 | C15 | C14 | 179.8° | 180.0° |
| O3 | C16 | C15 | H8 | 0.2° | 0.1° |
| C16 | O3 | C17 | H172 | 180.0° | 60.0° |
| C16 | O3 | C17 | H171 | 60.0° | 59.9° |
| C16 | O3 | C17 | H173 | 60.0° | 180.0° |
| C16 | C15 | C14 | H8 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 179.6° | 179.9° |
| C15 | C16 | O3 | C17 | 1.9° | 0.1° |
| C12 | C13 | C14 | C15 | 176.5° | 180.0° |
| C12 | C13 | C14 | H6 | 119.0° | 119.2° |
| C12 | C13 | C14 | H7 | 119.0° | 119.2° |
| C12 | C13 | H6 | H7 | 122.9° | 121.7° |
| C15 | C14 | C13 | H6 | 57.5° | 60.9° |
| C15 | C14 | C13 | H7 | 64.5° | 60.8° |
| C14 | C13 | H6 | H7 | 122.9° | 121.7° |
| C13 | C14 | C15 | H8 | 0.5° | 0.0° |
| O3 | C17 | H172 | H171 | 120.0° | 120.0° |
| O3 | C17 | H172 | H173 | 120.0° | 120.0° |
| O3 | C17 | H171 | H173 | 120.0° | 120.0° |
| C9 | C8 | C4 | C3 | 128.7° | 142.9° |
| C9 | C8 | C4 | C5 | 53.1° | 36.9° |
| C8 | C4 | C3 | C5 | 178.2° | 179.8° |
| C8 | C4 | C3 | C2 | 176.5° | 180.0° |
| C8 | C4 | C5 | C6 | 176.8° | 179.7° |
| C8 | C4 | C5 | H5 | 3.2° | 0.2° |
| C8 | C4 | C3 | H4 | 3.5° | 0.3° |
| C4 | C3 | C2 | H4 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 1.4° | 0.0° |
| C4 | C3 | C2 | C1 | 0.9° | 0.5° |
| C3 | C4 | C5 | H5 | 178.6° | 180.0° |
| C4 | C3 | C2 | H3 | 179.1° | 180.0° |
| C5 | C4 | C3 | C2 | 1.7° | 0.2° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.3° | 0.0° |
| C4 | C5 | C6 | O2 | 179.5° | 180.0° |
| C5 | C4 | C3 | H4 | 178.3° | 180.0° |
| C3 | C2 | C1 | H3 | 180.0° | 179.5° |
| C3 | C2 | C1 | C6 | 0.2° | 0.5° |
| C3 | C2 | C1 | O1 | 178.3° | 179.8° |
| C5 | C6 | C1 | C2 | 0.5° | 0.2° |
| C5 | C6 | C1 | O2 | 179.4° | 180.0° |
| C5 | C6 | C1 | O1 | 178.6° | 180.0° |
| C5 | C6 | O2 | C7 | 0.6° | 0.1° |
| C2 | C1 | C6 | O1 | 178.0° | 179.7° |
| C2 | C1 | C6 | O2 | 178.8° | 179.7° |
| C2 | C1 | O1 | H2 | 180.0° | 90.3° |
| C1 | C2 | C3 | H4 | 179.1° | 179.7° |
| C1 | C6 | O2 | C7 | 179.9° | 180.0° |
| C6 | C1 | O1 | H2 | 2.0° | 90.0° |
| C1 | C6 | C5 | H5 | 179.7° | 180.0° |
| C6 | C1 | C2 | H3 | 179.8° | 180.0° |
| O2 | C6 | C1 | O1 | 0.8° | 0.0° |
| C6 | O2 | C7 | H73 | 180.0° | 60.0° |
| C6 | O2 | C7 | H72 | 60.0° | 60.0° |
| C6 | O2 | C7 | H71 | 60.0° | 180.0° |
| O2 | C6 | C5 | H5 | 0.5° | 0.0° |
| O1 | C1 | C2 | H3 | 1.7° | 0.3° |
| O2 | C7 | H73 | H72 | 120.0° | 120.0° |
| O2 | C7 | H73 | H71 | 120.0° | 120.0° |
| O2 | C7 | H72 | H71 | 120.0° | 120.0° |
| H73 | C7 | H72 | H71 | 120.0° | 120.0° |
| H4 | C3 | C2 | H3 | 0.9° | 0.3° |
| H191 | C19 | H192 | H193 | 120.0° | 120.0° |
| H172 | C17 | H171 | H173 | 120.0° | 120.0° |
