5HK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | sing | 1.51Å | 1.52Å | |
| C17 | O5 | doub | 1.21Å | 1.22Å | |
| N3 | C17 | sing | 1.35Å | 1.35Å | |
| C19 | N3 | sing | 1.47Å | 1.47Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C18 | N3 | sing | 1.46Å | 1.46Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C16 | C15 | sing | 1.51Å | 1.51Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | N4 | sing | 1.40Å | 1.41Å | |
| C13 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| N2 | C13 | sing | 1.39Å | 1.41Å | |
| N2 | C12 | sing | 1.32Å | 1.35Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C12 | C11 | sing | 1.47Å | 1.50Å | |
| O4 | C12 | doub | 1.22Å | 1.23Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å | |
| C23 | N4 | sing | 1.39Å | 1.41Å | |
| C23 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C23 | sing | 1.41Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.37Å | 1.38Å | Aromatic |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H13 | sing | 1.08Å | 1.08Å | |
| C8 | C24 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C4 | sing | 1.48Å | 1.50Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | O3 | sing | 1.36Å | 1.37Å | |
| C6 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | O3 | sing | 1.43Å | 1.43Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C7 | H73 | sing | 1.09Å | 1.10Å | |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | N1 | sing | 1.48Å | 1.47Å | |
| N1 | O1 | doub | 1.22Å | 1.22Å | |
| O2 | N1 | sing | 1.22Å | 1.22Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | O5 | 120.1° | 120.0° |
| C16 | C17 | N3 | 118.3° | 120.0° |
| C17 | C16 | C15 | 112.7° | 109.5° |
| C17 | C16 | H9 | 108.7° | 109.5° |
| C17 | C16 | H8 | 108.7° | 109.5° |
| O5 | C17 | N3 | 121.6° | 120.0° |
| C17 | N3 | C19 | 121.8° | 120.0° |
| C17 | N3 | C18 | 123.6° | 120.0° |
| N3 | C19 | H191 | 109.5° | 109.5° |
| N3 | C19 | H193 | 109.5° | 109.4° |
| N3 | C19 | H192 | 109.4° | 109.5° |
| C19 | N3 | C18 | 114.5° | 120.0° |
| H191 | C19 | H193 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H193 | C19 | H192 | 109.5° | 109.4° |
| N3 | C18 | H182 | 109.5° | 109.5° |
| N3 | C18 | H181 | 109.4° | 109.5° |
| N3 | C18 | H183 | 109.5° | 109.5° |
| H182 | C18 | H181 | 109.5° | 109.4° |
| H182 | C18 | H183 | 109.5° | 109.5° |
| H181 | C18 | H183 | 109.5° | 109.5° |
| C15 | C16 | H9 | 108.6° | 109.4° |
| C15 | C16 | H8 | 108.7° | 109.4° |
| C16 | C15 | C20 | 121.0° | 119.9° |
| C16 | C15 | C14 | 120.5° | 119.9° |
| H9 | C16 | H8 | 109.5° | 109.4° |
| C20 | C15 | C14 | 118.5° | 120.2° |
| C15 | C20 | C21 | 121.1° | 119.9° |
| C15 | C20 | H10 | 119.4° | 120.1° |
| C15 | C14 | C13 | 121.4° | 120.3° |
| C15 | C14 | H7 | 119.3° | 119.9° |
| C13 | C14 | H7 | 119.3° | 119.8° |
| C14 | C13 | C22 | 119.1° | 119.4° |
| C14 | C13 | N2 | 118.2° | 119.0° |
| C21 | C20 | H10 | 119.5° | 120.0° |
| C20 | C21 | H11 | 120.0° | 119.9° |
| C20 | C21 | C22 | 120.2° | 120.2° |
| H11 | C21 | C22 | 119.9° | 119.9° |
| C21 | C22 | N4 | 117.9° | 119.3° |
| C21 | C22 | C13 | 119.6° | 120.0° |
| N4 | C22 | C13 | 121.9° | 120.7° |
| C22 | N4 | H12 | 116.9° | 120.4° |
| C22 | N4 | C23 | 126.3° | 119.1° |
| C22 | C13 | N2 | 122.7° | 121.6° |
| C13 | N2 | C12 | 138.4° | 127.2° |
| C13 | N2 | H6 | 110.8° | 116.4° |
| C12 | N2 | H6 | 110.8° | 116.4° |
| N2 | C12 | C11 | 120.0° | 125.8° |
| N2 | C12 | O4 | 120.6° | 117.1° |
| C11 | C12 | O4 | 119.4° | 117.1° |
| C12 | C11 | C23 | 125.2° | 120.6° |
| C12 | C11 | C10 | 116.3° | 119.8° |
| H12 | N4 | C23 | 116.9° | 120.5° |
| N4 | C23 | C24 | 116.9° | 119.8° |
| N4 | C23 | C11 | 123.7° | 120.0° |
| C24 | C23 | C11 | 119.4° | 120.2° |
| C23 | C24 | H13 | 118.9° | 120.0° |
| C23 | C24 | C8 | 122.3° | 119.4° |
| C23 | C11 | C10 | 118.4° | 119.6° |
| C11 | C10 | C9 | 121.1° | 120.2° |
| C11 | C10 | H5 | 119.4° | 119.9° |
| C9 | C10 | H5 | 119.4° | 119.9° |
| C10 | C9 | C8 | 121.3° | 120.3° |
| C10 | C9 | H4 | 119.4° | 119.9° |
| C8 | C9 | H4 | 119.4° | 119.9° |
| C9 | C8 | C24 | 117.4° | 120.3° |
| C9 | C8 | C4 | 121.7° | 120.0° |
| H13 | C24 | C8 | 118.9° | 120.6° |
| C24 | C8 | C4 | 120.1° | 119.6° |
| C8 | C4 | C5 | 120.8° | 120.1° |
| C8 | C4 | C3 | 120.8° | 120.1° |
| C5 | C4 | C3 | 118.0° | 119.8° |
| C4 | C5 | C6 | 122.2° | 119.8° |
| C4 | C5 | H3 | 118.9° | 120.1° |
| C4 | C3 | C2 | 121.4° | 120.0° |
| C4 | C3 | H2 | 119.3° | 120.0° |
| C6 | C5 | H3 | 118.9° | 120.1° |
| C5 | C6 | O3 | 124.1° | 120.0° |
| C5 | C6 | C1 | 117.8° | 120.0° |
| O3 | C6 | C1 | 118.1° | 120.0° |
| C6 | O3 | C7 | 118.4° | 117.0° |
| C6 | C1 | C2 | 121.0° | 120.2° |
| C6 | C1 | N1 | 122.5° | 119.9° |
| O3 | C7 | H71 | 109.5° | 109.5° |
| O3 | C7 | H72 | 109.4° | 109.5° |
| O3 | C7 | H73 | 109.5° | 109.4° |
| H71 | C7 | H72 | 109.4° | 109.5° |
| H71 | C7 | H73 | 109.5° | 109.5° |
| H72 | C7 | H73 | 109.5° | 109.5° |
| C2 | C3 | H2 | 119.3° | 120.0° |
| C3 | C2 | C1 | 119.6° | 120.2° |
| C3 | C2 | H1 | 120.2° | 119.9° |
| C1 | C2 | H1 | 120.2° | 119.9° |
| C2 | C1 | N1 | 116.5° | 119.9° |
| C1 | N1 | O1 | 118.4° | 120.0° |
| C1 | N1 | O2 | 118.5° | 120.0° |
| O1 | N1 | O2 | 123.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | O5 | N3 | 179.0° | 179.7° |
| C16 | C17 | N3 | C19 | 171.7° | 180.0° |
| C16 | C17 | N3 | C18 | 5.6° | 0.0° |
| C17 | C16 | C15 | H9 | 120.5° | 120.1° |
| C17 | C16 | C15 | H8 | 120.5° | 120.0° |
| C17 | C16 | H9 | H8 | 118.6° | 120.0° |
| C17 | C16 | C15 | C20 | 38.4° | 90.0° |
| C17 | C16 | C15 | C14 | 144.2° | 89.7° |
| O5 | C17 | N3 | C19 | 9.3° | 0.3° |
| O5 | C17 | N3 | C18 | 173.4° | 179.8° |
| O5 | C17 | C16 | C15 | 103.5° | 0.0° |
| O5 | C17 | C16 | H9 | 16.9° | 120.0° |
| O5 | C17 | C16 | H8 | 136.0° | 120.0° |
| C17 | N3 | C19 | C18 | 177.5° | 180.0° |
| C17 | N3 | C19 | H191 | 180.0° | 0.0° |
| C17 | N3 | C19 | H193 | 60.0° | 120.0° |
| C17 | N3 | C19 | H192 | 60.0° | 120.0° |
| C17 | N3 | C18 | H182 | 180.0° | 90.0° |
| C17 | N3 | C18 | H181 | 60.0° | 150.0° |
| C17 | N3 | C18 | H183 | 60.0° | 30.0° |
| N3 | C17 | C16 | C15 | 77.4° | 179.7° |
| N3 | C17 | C16 | H9 | 162.1° | 60.3° |
| N3 | C17 | C16 | H8 | 43.0° | 59.7° |
| N3 | C19 | H191 | H193 | 120.0° | 120.0° |
| N3 | C19 | H191 | H192 | 120.0° | 120.0° |
| N3 | C19 | H193 | H192 | 120.0° | 120.0° |
| C19 | N3 | C18 | H182 | 2.6° | 90.0° |
| C19 | N3 | C18 | H181 | 117.4° | 30.0° |
| C19 | N3 | C18 | H183 | 122.6° | 150.0° |
| H191 | C19 | H193 | H192 | 120.0° | 120.0° |
| H191 | C19 | N3 | C18 | 2.5° | 180.0° |
| H193 | C19 | N3 | C18 | 122.5° | 60.0° |
| H192 | C19 | N3 | C18 | 117.5° | 60.0° |
| N3 | C18 | H182 | H181 | 120.0° | 120.0° |
| N3 | C18 | H182 | H183 | 120.0° | 120.0° |
| N3 | C18 | H181 | H183 | 120.0° | 120.0° |
| H182 | C18 | H181 | H183 | 120.0° | 120.0° |
| C15 | C16 | H9 | H8 | 118.5° | 119.9° |
| C16 | C15 | C20 | C14 | 177.5° | 179.8° |
| C16 | C15 | C14 | C13 | 177.3° | 179.8° |
| C16 | C15 | C14 | H7 | 2.7° | 0.3° |
| C16 | C15 | C20 | C21 | 175.9° | 179.2° |
| C16 | C15 | C20 | H10 | 4.1° | 0.8° |
| H9 | C16 | C15 | C20 | 82.1° | 30.0° |
| H9 | C16 | C15 | C14 | 95.3° | 150.2° |
| H8 | C16 | C15 | C20 | 158.8° | 149.9° |
| H8 | C16 | C15 | C14 | 23.8° | 30.3° |
| C20 | C15 | C14 | C13 | 0.2° | 0.0° |
| C20 | C15 | C14 | H7 | 179.8° | 180.0° |
| C15 | C20 | C21 | H10 | 180.0° | 179.9° |
| C15 | C20 | C21 | H11 | 180.0° | 179.6° |
| C15 | C20 | C21 | C22 | 0.0° | 0.4° |
| C15 | C14 | C13 | H7 | 180.0° | 180.0° |
| C14 | C15 | C20 | C21 | 1.6° | 1.0° |
| C14 | C15 | C20 | H10 | 178.4° | 178.9° |
| C15 | C14 | C13 | C22 | 2.7° | 1.5° |
| C15 | C14 | C13 | N2 | 179.0° | 176.1° |
| C14 | C13 | C22 | C21 | 4.2° | 2.1° |
| C14 | C13 | C22 | N4 | 166.9° | 176.9° |
| C14 | C13 | C22 | N2 | 178.3° | 177.6° |
| C14 | C13 | N2 | C12 | 170.1° | 141.8° |
| C14 | C13 | N2 | H6 | 9.9° | 38.1° |
| H7 | C14 | C13 | C22 | 177.3° | 178.4° |
| H7 | C14 | C13 | N2 | 1.0° | 3.9° |
| C20 | C21 | H11 | C22 | 180.0° | 180.0° |
| C20 | C21 | C22 | N4 | 168.6° | 177.9° |
| C20 | C21 | C22 | C13 | 2.9° | 1.1° |
| H10 | C20 | C21 | H11 | 0.0° | 0.5° |
| H10 | C20 | C21 | C22 | 180.0° | 179.5° |
| H11 | C21 | C22 | N4 | 11.4° | 2.2° |
| H11 | C21 | C22 | C13 | 177.1° | 178.8° |
| C21 | C22 | N4 | C13 | 171.2° | 179.0° |
| C21 | C22 | C13 | N2 | 177.6° | 175.4° |
| C21 | C22 | N4 | H12 | 43.7° | 61.8° |
| C21 | C22 | N4 | C23 | 136.3° | 118.2° |
| N4 | C22 | C13 | N2 | 11.4° | 5.6° |
| C22 | N4 | H12 | C23 | 180.0° | 180.0° |
| C22 | N4 | C23 | C24 | 134.7° | 119.2° |
| C22 | N4 | C23 | C11 | 46.7° | 60.4° |
| C22 | C13 | N2 | C12 | 11.6° | 40.6° |
| C22 | C13 | N2 | H6 | 168.4° | 139.4° |
| C13 | C22 | N4 | H12 | 127.6° | 119.2° |
| C13 | C22 | N4 | C23 | 52.5° | 60.8° |
| C13 | N2 | C12 | H6 | 180.0° | 180.0° |
| C13 | N2 | C12 | C11 | 9.1° | 0.8° |
| C13 | N2 | C12 | O4 | 173.0° | 179.1° |
| N2 | C12 | C11 | O4 | 177.9° | 179.9° |
| N2 | C12 | C11 | C23 | 30.2° | 39.0° |
| N2 | C12 | C11 | C10 | 154.1° | 141.6° |
| H6 | N2 | C12 | C11 | 170.9° | 179.2° |
| H6 | N2 | C12 | O4 | 7.0° | 0.9° |
| C12 | C11 | C23 | N4 | 4.4° | 4.3° |
| C12 | C11 | C23 | C24 | 174.1° | 176.2° |
| C12 | C11 | C23 | C10 | 175.6° | 179.4° |
| C12 | C11 | C10 | C9 | 173.6° | 177.4° |
| C12 | C11 | C10 | H5 | 6.4° | 2.6° |
| O4 | C12 | C11 | C23 | 152.0° | 141.1° |
| O4 | C12 | C11 | C10 | 23.7° | 38.4° |
| H12 | N4 | C23 | C24 | 45.2° | 60.8° |
| H12 | N4 | C23 | C11 | 133.4° | 119.7° |
| N4 | C23 | C24 | C11 | 178.7° | 179.6° |
| N4 | C23 | C11 | C10 | 179.9° | 176.3° |
| N4 | C23 | C24 | H13 | 2.2° | 2.7° |
| N4 | C23 | C24 | C8 | 177.8° | 177.3° |
| C24 | C23 | C11 | C10 | 1.5° | 3.3° |
| C23 | C24 | C8 | C9 | 2.3° | 0.1° |
| C23 | C24 | H13 | C8 | 180.0° | 179.9° |
| C23 | C24 | C8 | C4 | 167.3° | 179.9° |
| C23 | C11 | C10 | C9 | 2.4° | 2.0° |
| C23 | C11 | C10 | H5 | 177.6° | 178.0° |
| C11 | C23 | C24 | H13 | 179.1° | 177.8° |
| C11 | C23 | C24 | C8 | 0.9° | 2.3° |
| C11 | C10 | C9 | H5 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 1.0° | 0.2° |
| C11 | C10 | C9 | H4 | 179.0° | 179.8° |
| C10 | C9 | C8 | H4 | 180.0° | 180.0° |
| C10 | C9 | C8 | C24 | 1.4° | 1.2° |
| C10 | C9 | C8 | C4 | 168.1° | 178.8° |
| H5 | C10 | C9 | C8 | 179.0° | 179.8° |
| H5 | C10 | C9 | H4 | 1.0° | 0.2° |
| C9 | C8 | C24 | H13 | 177.7° | 180.0° |
| C9 | C8 | C24 | C4 | 169.6° | 180.0° |
| C9 | C8 | C4 | C5 | 18.6° | 0.0° |
| C9 | C8 | C4 | C3 | 153.7° | 179.7° |
| H4 | C9 | C8 | C24 | 178.6° | 178.9° |
| H4 | C9 | C8 | C4 | 11.9° | 1.2° |
| H13 | C24 | C8 | C4 | 12.7° | 0.0° |
| C24 | C8 | C4 | C5 | 150.6° | 179.9° |
| C24 | C8 | C4 | C3 | 37.1° | 0.2° |
| C8 | C4 | C5 | C3 | 172.5° | 179.7° |
| C8 | C4 | C5 | C6 | 173.5° | 180.0° |
| C8 | C4 | C5 | H3 | 6.5° | 0.1° |
| C8 | C4 | C3 | C2 | 172.2° | 180.0° |
| C8 | C4 | C3 | H2 | 7.8° | 0.0° |
| C4 | C5 | C6 | H3 | 180.0° | 179.9° |
| C4 | C5 | C6 | O3 | 177.0° | 180.0° |
| C4 | C5 | C6 | C1 | 1.3° | 0.0° |
| C5 | C4 | C3 | C2 | 0.3° | 0.3° |
| C5 | C4 | C3 | H2 | 179.7° | 179.7° |
| C3 | C4 | C5 | C6 | 1.0° | 0.3° |
| C3 | C4 | C5 | H3 | 179.0° | 179.8° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 1.3° | 0.0° |
| C4 | C3 | C2 | H1 | 178.7° | 180.0° |
| C5 | C6 | O3 | C1 | 178.3° | 180.0° |
| C5 | C6 | O3 | C7 | 0.9° | 0.0° |
| C5 | C6 | C1 | C2 | 0.3° | 0.3° |
| C5 | C6 | C1 | N1 | 178.9° | 180.0° |
| H3 | C5 | C6 | O3 | 3.0° | 0.0° |
| H3 | C5 | C6 | C1 | 178.7° | 180.0° |
| C6 | O3 | C7 | H71 | 180.0° | 60.0° |
| C6 | O3 | C7 | H72 | 60.0° | 60.0° |
| C6 | O3 | C7 | H73 | 60.0° | 180.0° |
| O3 | C6 | C1 | C2 | 178.1° | 179.7° |
| O3 | C6 | C1 | N1 | 0.5° | 0.0° |
| C1 | C6 | O3 | C7 | 177.3° | 180.0° |
| C6 | C1 | C2 | C3 | 1.0° | 0.3° |
| C6 | C1 | C2 | N1 | 178.7° | 179.7° |
| C6 | C1 | C2 | H1 | 179.0° | 179.7° |
| C6 | C1 | N1 | O1 | 149.4° | 180.0° |
| C6 | C1 | N1 | O2 | 32.5° | 0.0° |
| O3 | C7 | H71 | H72 | 120.0° | 120.0° |
| O3 | C7 | H71 | H73 | 120.0° | 120.0° |
| O3 | C7 | H72 | H73 | 120.0° | 120.0° |
| H71 | C7 | H72 | H73 | 120.0° | 120.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | N1 | 177.7° | 180.0° |
| H2 | C3 | C2 | C1 | 178.7° | 180.0° |
| H2 | C3 | C2 | H1 | 1.3° | 0.0° |
| C2 | C1 | N1 | O1 | 29.3° | 0.3° |
| C2 | C1 | N1 | O2 | 148.8° | 179.8° |
| H1 | C2 | C1 | N1 | 2.3° | 0.0° |
| C1 | N1 | O1 | O2 | 178.0° | 179.9° |
