7HK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | O3 | sing | 1.45Å | 1.45Å | |
| O1 | C1 | doub | 1.21Å | 1.20Å | |
| O3 | C1 | sing | 1.34Å | 1.33Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| O2 | C18 | doub | 1.22Å | 1.23Å | |
| N4 | C19 | sing | 1.39Å | 1.41Å | |
| N4 | C18 | sing | 1.32Å | 1.35Å | |
| C19 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.46Å | 1.50Å | |
| C16 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.37Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C7 | sing | 1.41Å | 1.41Å | Aromatic |
| C6 | N1 | sing | 1.40Å | 1.41Å | |
| C15 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | N1 | sing | 1.38Å | 1.41Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | N2 | sing | 1.39Å | 1.42Å | |
| N2 | C10 | sing | 1.39Å | 1.42Å | |
| C11 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| N3 | C13 | sing | 1.32Å | 1.34Å | Aromatic |
| N4 | H14 | sing | 0.97Å | 1.00Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | O3 | C1 | 117.3° | 117.0° |
| O3 | C21 | H212 | 109.5° | 109.5° |
| O3 | C21 | H211 | 109.4° | 109.4° |
| O3 | C21 | H213 | 109.5° | 109.5° |
| O1 | C1 | O3 | 123.7° | 120.0° |
| O1 | C1 | C2 | 125.4° | 120.0° |
| O3 | C1 | C2 | 110.9° | 120.0° |
| C1 | C2 | C3 | 112.8° | 109.5° |
| C1 | C2 | H1 | 108.7° | 109.4° |
| C1 | C2 | H2 | 108.6° | 109.5° |
| C2 | C3 | C20 | 120.5° | 119.9° |
| C2 | C3 | C4 | 120.9° | 119.9° |
| C3 | C2 | H1 | 108.6° | 109.5° |
| C3 | C2 | H2 | 108.6° | 109.5° |
| C20 | C3 | C4 | 118.5° | 120.1° |
| C3 | C20 | C19 | 121.3° | 120.3° |
| C3 | C20 | H15 | 119.4° | 119.9° |
| C3 | C4 | C5 | 121.1° | 120.0° |
| C3 | C4 | H3 | 119.4° | 120.0° |
| C20 | C19 | N4 | 117.0° | 119.1° |
| C20 | C19 | C6 | 119.4° | 119.5° |
| C19 | C20 | H15 | 119.3° | 119.8° |
| C4 | C5 | C6 | 120.2° | 120.1° |
| C4 | C5 | H4 | 119.9° | 119.9° |
| C5 | C4 | H3 | 119.4° | 120.0° |
| O2 | C18 | N4 | 120.2° | 117.0° |
| O2 | C18 | C17 | 119.5° | 117.0° |
| C19 | N4 | C18 | 134.6° | 127.0° |
| N4 | C19 | C6 | 123.5° | 121.4° |
| C19 | N4 | H14 | 112.7° | 116.4° |
| N4 | C18 | C17 | 120.3° | 126.0° |
| C18 | N4 | H14 | 112.7° | 116.5° |
| C19 | C6 | C5 | 119.3° | 119.9° |
| C19 | C6 | N1 | 122.1° | 121.0° |
| C18 | C17 | C16 | 115.7° | 119.8° |
| C18 | C17 | C7 | 125.3° | 120.7° |
| C17 | C16 | C15 | 121.4° | 120.1° |
| C16 | C17 | C7 | 118.3° | 119.4° |
| C17 | C16 | H13 | 119.3° | 119.9° |
| C16 | C15 | C9 | 120.3° | 120.4° |
| C15 | C16 | H13 | 119.3° | 119.9° |
| C16 | C15 | H12 | 119.8° | 119.8° |
| C5 | C6 | N1 | 118.2° | 119.1° |
| C6 | C5 | H4 | 119.9° | 120.0° |
| C17 | C7 | N1 | 124.5° | 120.2° |
| C17 | C7 | C8 | 119.5° | 119.9° |
| C6 | N1 | C7 | 123.3° | 119.2° |
| C6 | N1 | H5 | 118.3° | 120.5° |
| C15 | C9 | C8 | 119.1° | 120.1° |
| C15 | C9 | N2 | 122.2° | 120.0° |
| C9 | C15 | H12 | 119.9° | 119.8° |
| N1 | C7 | C8 | 116.0° | 119.9° |
| C7 | N1 | H5 | 118.4° | 120.3° |
| C7 | C8 | C9 | 121.1° | 120.0° |
| C7 | C8 | H6 | 119.4° | 120.0° |
| C8 | C9 | N2 | 118.7° | 120.0° |
| C9 | C8 | H6 | 119.4° | 120.0° |
| C9 | N2 | C10 | 129.6° | 120.0° |
| C9 | N2 | H7 | 115.2° | 120.0° |
| N2 | C10 | C11 | 122.6° | 120.9° |
| N2 | C10 | C14 | 118.6° | 120.9° |
| C10 | N2 | H7 | 115.2° | 120.0° |
| C10 | C11 | C12 | 118.4° | 119.1° |
| C11 | C10 | C14 | 118.7° | 118.2° |
| C10 | C11 | H8 | 120.8° | 120.4° |
| C11 | C12 | N3 | 123.8° | 120.8° |
| C11 | C12 | H9 | 118.1° | 119.6° |
| C12 | C11 | H8 | 120.8° | 120.5° |
| C10 | C14 | C13 | 118.2° | 119.1° |
| C10 | C14 | H11 | 120.9° | 120.5° |
| C12 | N3 | C13 | 116.9° | 121.9° |
| N3 | C12 | H9 | 118.1° | 119.6° |
| C14 | C13 | N3 | 123.9° | 120.8° |
| C13 | C14 | H11 | 120.9° | 120.4° |
| C14 | C13 | H10 | 118.1° | 119.6° |
| N3 | C13 | H10 | 118.0° | 119.6° |
| H1 | C2 | H2 | 109.4° | 109.5° |
| H212 | C21 | H211 | 109.5° | 109.4° |
| H212 | C21 | H213 | 109.5° | 109.5° |
| H211 | C21 | H213 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | O3 | C1 | O1 | 1.1° | 0.0° |
| C21 | O3 | C1 | C2 | 179.1° | 180.0° |
| O3 | C21 | H212 | H211 | 120.0° | 120.0° |
| O3 | C21 | H212 | H213 | 120.0° | 120.1° |
| O3 | C21 | H211 | H213 | 120.0° | 120.0° |
| O1 | C1 | O3 | C2 | 179.7° | 180.0° |
| O1 | C1 | C2 | C3 | 139.1° | 0.0° |
| O1 | C1 | C2 | H1 | 100.4° | 120.0° |
| O1 | C1 | C2 | H2 | 18.6° | 120.0° |
| O3 | C1 | C2 | C3 | 41.1° | 180.0° |
| O3 | C1 | C2 | H1 | 79.4° | 60.0° |
| O3 | C1 | C2 | H2 | 161.7° | 60.0° |
| C1 | O3 | C21 | H212 | 180.0° | 60.0° |
| C1 | O3 | C21 | H211 | 60.0° | 60.0° |
| C1 | O3 | C21 | H213 | 60.0° | 180.0° |
| C1 | C2 | C3 | H1 | 120.5° | 120.0° |
| C1 | C2 | C3 | H2 | 120.5° | 120.0° |
| C1 | C2 | C3 | C20 | 83.4° | 90.0° |
| C1 | C2 | C3 | C4 | 100.1° | 90.1° |
| C1 | C2 | H1 | H2 | 118.5° | 120.0° |
| C2 | C3 | C20 | C4 | 176.6° | 179.9° |
| C2 | C3 | C20 | C19 | 174.2° | 179.9° |
| C2 | C3 | C4 | C5 | 174.0° | 179.1° |
| C2 | C3 | C4 | H3 | 6.0° | 1.0° |
| C2 | C3 | C20 | H15 | 5.8° | 0.2° |
| C3 | C2 | H1 | H2 | 118.5° | 120.0° |
| C3 | C20 | C19 | H15 | 180.0° | 180.0° |
| C20 | C3 | C4 | C5 | 2.6° | 0.8° |
| C3 | C20 | C19 | N4 | 178.2° | 178.0° |
| C3 | C20 | C19 | C6 | 0.3° | 1.7° |
| C20 | C3 | C4 | H3 | 177.4° | 179.1° |
| C20 | C3 | C2 | H1 | 156.1° | 150.0° |
| C20 | C3 | C2 | H2 | 37.1° | 30.0° |
| C4 | C3 | C20 | C19 | 2.4° | 0.0° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C4 | C3 | C20 | H15 | 177.6° | 179.9° |
| C4 | C3 | C2 | H1 | 20.4° | 29.9° |
| C4 | C3 | C2 | H2 | 139.4° | 149.9° |
| C20 | C19 | N4 | C6 | 178.4° | 179.6° |
| C20 | C19 | N4 | C18 | 151.8° | 140.2° |
| C20 | C19 | C6 | C5 | 3.0° | 2.6° |
| C20 | C19 | C6 | N1 | 169.7° | 176.2° |
| C20 | C19 | N4 | H14 | 28.2° | 39.8° |
| C4 | C5 | C6 | C19 | 2.8° | 1.8° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | N1 | 170.1° | 177.0° |
| O2 | C18 | N4 | C19 | 172.3° | 178.6° |
| O2 | C18 | N4 | C17 | 179.4° | 179.7° |
| O2 | C18 | C17 | C16 | 20.4° | 38.6° |
| O2 | C18 | C17 | C7 | 150.5° | 140.9° |
| O2 | C18 | N4 | H14 | 7.7° | 1.4° |
| C19 | N4 | C18 | H14 | 180.0° | 180.0° |
| C19 | N4 | C18 | C17 | 7.1° | 1.7° |
| N4 | C19 | C6 | C5 | 175.4° | 177.1° |
| N4 | C19 | C6 | N1 | 11.9° | 4.2° |
| N4 | C19 | C20 | H15 | 1.8° | 2.0° |
| C18 | N4 | C19 | C6 | 26.6° | 40.1° |
| N4 | C18 | C17 | C16 | 159.0° | 141.7° |
| N4 | C18 | C17 | C7 | 30.1° | 38.8° |
| C19 | C6 | C5 | N1 | 172.9° | 178.8° |
| C19 | C6 | N1 | C7 | 55.8° | 61.5° |
| C6 | C19 | N4 | H14 | 153.4° | 139.8° |
| C19 | C6 | C5 | H4 | 177.2° | 178.2° |
| C6 | C19 | C20 | H15 | 179.7° | 178.4° |
| C19 | C6 | N1 | H5 | 124.2° | 118.5° |
| C18 | C17 | C16 | C7 | 171.6° | 179.5° |
| C18 | C17 | C16 | C15 | 167.9° | 177.7° |
| C18 | C17 | C7 | N1 | 14.5° | 5.3° |
| C18 | C17 | C7 | C8 | 166.6° | 176.5° |
| C17 | C18 | N4 | H14 | 172.9° | 178.3° |
| C18 | C17 | C16 | H13 | 12.1° | 2.3° |
| C17 | C16 | C15 | H13 | 180.0° | 179.9° |
| C17 | C16 | C15 | C9 | 0.2° | 0.2° |
| C16 | C17 | C7 | N1 | 174.9° | 175.2° |
| C16 | C17 | C7 | C8 | 4.1° | 3.0° |
| C17 | C16 | C15 | H12 | 179.7° | 179.8° |
| C15 | C16 | C17 | C7 | 3.7° | 1.9° |
| C16 | C15 | C9 | H12 | 180.0° | 180.0° |
| C16 | C15 | C9 | C8 | 2.8° | 1.1° |
| C16 | C15 | C9 | N2 | 175.8° | 178.9° |
| C5 | C6 | N1 | C7 | 131.5° | 117.3° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C5 | C6 | N1 | H5 | 48.5° | 62.7° |
| C17 | C7 | N1 | C6 | 40.3° | 59.3° |
| C17 | C7 | N1 | C8 | 179.0° | 178.2° |
| C17 | C7 | C8 | C9 | 1.2° | 2.1° |
| C17 | C7 | N1 | H5 | 139.7° | 120.7° |
| C7 | C17 | C16 | H13 | 176.3° | 178.2° |
| C17 | C7 | C8 | H6 | 178.8° | 177.9° |
| C6 | N1 | C7 | H5 | 180.0° | 180.0° |
| C6 | N1 | C7 | C8 | 138.7° | 118.9° |
| N1 | C6 | C5 | H4 | 9.9° | 3.1° |
| C15 | C9 | C8 | C7 | 2.3° | 0.1° |
| C15 | C9 | C8 | N2 | 178.6° | 180.0° |
| C15 | C9 | N2 | C10 | 28.2° | 30.4° |
| C9 | C15 | C16 | H13 | 179.8° | 179.7° |
| C15 | C9 | C8 | H6 | 177.7° | 179.9° |
| C15 | C9 | N2 | H7 | 151.8° | 149.7° |
| N1 | C7 | C8 | C9 | 177.9° | 176.1° |
| N1 | C7 | C8 | H6 | 2.1° | 3.9° |
| C7 | C8 | C9 | H6 | 180.0° | 180.0° |
| C7 | C8 | C9 | N2 | 176.3° | 179.9° |
| C8 | C7 | N1 | H5 | 41.3° | 61.1° |
| C8 | C9 | N2 | C10 | 150.3° | 149.6° |
| C8 | C9 | C15 | H12 | 177.2° | 178.9° |
| C8 | C9 | N2 | H7 | 29.7° | 30.3° |
| C9 | N2 | C10 | H7 | 180.0° | 179.9° |
| C9 | N2 | C10 | C11 | 16.2° | 29.6° |
| C9 | N2 | C10 | C14 | 161.7° | 150.7° |
| N2 | C9 | C15 | H12 | 4.2° | 1.2° |
| N2 | C9 | C8 | H6 | 3.7° | 0.1° |
| N2 | C10 | C11 | C14 | 177.9° | 179.8° |
| N2 | C10 | C11 | C12 | 175.1° | 179.7° |
| N2 | C10 | C14 | C13 | 176.2° | 180.0° |
| N2 | C10 | C14 | H11 | 3.8° | 0.1° |
| N2 | C10 | C11 | H8 | 4.9° | 0.0° |
| C10 | C11 | C12 | H8 | 180.0° | 179.8° |
| C10 | C11 | C12 | N3 | 2.0° | 0.5° |
| C11 | C10 | C14 | C13 | 1.7° | 0.2° |
| C11 | C10 | N2 | H7 | 163.8° | 150.4° |
| C11 | C10 | C14 | H11 | 178.3° | 179.7° |
| C10 | C11 | C12 | H9 | 178.0° | 179.7° |
| C12 | C11 | C10 | C14 | 2.8° | 0.5° |
| C11 | C12 | N3 | H9 | 180.0° | 179.8° |
| C11 | C12 | N3 | C13 | 0.0° | 0.2° |
| C10 | C14 | C13 | H11 | 180.0° | 179.9° |
| C10 | C14 | C13 | N3 | 0.3° | 0.1° |
| C14 | C10 | N2 | H7 | 18.3° | 29.4° |
| C10 | C14 | C13 | H10 | 179.7° | 180.0° |
| C14 | C10 | C11 | H8 | 177.2° | 179.8° |
| C12 | N3 | C13 | C14 | 1.2° | 0.1° |
| C12 | N3 | C13 | H10 | 178.8° | 180.0° |
| N3 | C12 | C11 | H8 | 178.0° | 179.7° |
| C14 | C13 | N3 | H10 | 180.0° | 179.9° |
| N3 | C13 | C14 | H11 | 179.7° | 180.0° |
| C13 | N3 | C12 | H9 | 180.0° | 180.0° |
| H4 | C5 | C4 | H3 | 0.0° | 0.1° |
| H212 | C21 | H211 | H213 | 120.0° | 120.0° |
| H13 | C16 | C15 | H12 | 0.3° | 0.3° |
| H11 | C14 | C13 | H10 | 0.3° | 0.0° |
| H9 | C12 | C11 | H8 | 2.0° | 0.0° |
