JK6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.48Å | 1.48Å | |
| C1 | N3 | doub | 1.32Å | 1.33Å | |
| C1 | C7 | sing | 1.47Å | 1.50Å | |
| C2 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C2 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| N3 | N5 | sing | 1.28Å | 1.30Å | |
| N4 | N6 | sing | 1.40Å | 1.38Å | Aromatic |
| N4 | C10 | sing | 1.40Å | 1.40Å | |
| N5 | C15 | sing | 1.40Å | 1.40Å | |
| N5 | C9 | sing | 1.35Å | 1.36Å | |
| N6 | C14 | doub | 1.31Å | 1.32Å | Aromatic |
| C7 | C8 | sing | 1.42Å | 1.39Å | |
| C7 | O17 | doub | 1.22Å | 1.21Å | |
| C8 | C9 | doub | 1.36Å | 1.35Å | |
| C10 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C16 | sing | 1.39Å | 1.35Å | Aromatic |
| C11 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C18 | sing | 1.43Å | 1.46Å | |
| C12 | C13 | trip | 1.17Å | 1.21Å | |
| C15 | C21 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C23 | sing | 1.40Å | 1.43Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.05Å | 1.06Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C24 | H6 | sing | 1.08Å | 1.08Å | |
| C26 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N3 | 118.3° | 120.6° |
| C2 | C1 | C7 | 122.4° | 120.6° |
| C1 | C2 | N4 | 125.2° | 126.5° |
| C1 | C2 | C11 | 126.0° | 126.4° |
| N3 | C1 | C7 | 119.3° | 118.7° |
| C1 | N3 | N5 | 118.0° | 122.1° |
| C1 | C7 | C8 | 119.5° | 117.2° |
| C1 | C7 | O17 | 123.2° | 121.4° |
| N4 | C2 | C11 | 108.8° | 107.1° |
| C2 | N4 | N6 | 107.9° | 107.8° |
| C2 | N4 | C10 | 128.3° | 126.1° |
| C2 | C11 | C14 | 105.2° | 107.7° |
| C2 | C11 | H9 | 127.4° | 126.1° |
| N3 | N5 | C15 | 118.3° | 118.3° |
| N3 | N5 | C9 | 125.1° | 123.3° |
| N6 | N4 | C10 | 123.7° | 126.2° |
| N4 | N6 | C14 | 107.8° | 108.8° |
| N4 | C10 | C19 | 127.9° | 120.0° |
| N4 | C10 | C16 | 113.3° | 120.0° |
| C15 | N5 | C9 | 116.6° | 118.4° |
| N5 | C15 | C21 | 118.2° | 120.1° |
| N5 | C15 | C22 | 120.3° | 120.1° |
| N5 | C9 | C8 | 122.8° | 120.9° |
| N5 | C9 | H8 | 118.5° | 119.5° |
| N6 | C14 | C11 | 110.3° | 108.7° |
| N6 | C14 | H10 | 124.9° | 125.6° |
| C8 | C7 | O17 | 117.3° | 121.4° |
| C7 | C8 | C9 | 115.2° | 117.8° |
| C7 | C8 | H1 | 122.4° | 121.1° |
| C9 | C8 | H1 | 122.4° | 121.1° |
| C8 | C9 | H8 | 118.6° | 119.6° |
| C19 | C10 | C16 | 118.7° | 120.0° |
| C10 | C19 | C20 | 122.8° | 120.2° |
| C10 | C19 | H12 | 118.7° | 119.9° |
| C10 | C16 | C18 | 121.2° | 119.8° |
| C10 | C16 | H11 | 119.4° | 120.1° |
| C14 | C11 | H9 | 127.4° | 126.2° |
| C11 | C14 | H10 | 124.9° | 125.6° |
| C18 | C12 | C13 | 179.5° | 180.0° |
| C12 | C18 | C16 | 113.3° | 120.1° |
| C12 | C18 | C23 | 126.0° | 120.1° |
| C12 | C13 | H2 | 180.0° | 180.0° |
| C21 | C15 | C22 | 121.4° | 119.8° |
| C15 | C21 | C24 | 119.6° | 119.9° |
| C15 | C21 | H4 | 120.2° | 120.0° |
| C15 | C22 | C25 | 118.8° | 119.9° |
| C15 | C22 | H5 | 120.6° | 120.0° |
| C16 | C18 | C23 | 120.7° | 119.8° |
| C18 | C16 | H11 | 119.4° | 120.1° |
| C18 | C23 | C20 | 118.2° | 120.0° |
| C18 | C23 | H13 | 120.9° | 120.0° |
| C19 | C20 | C23 | 118.5° | 120.2° |
| C19 | C20 | H3 | 120.8° | 119.9° |
| C20 | C19 | H12 | 118.6° | 119.8° |
| C23 | C20 | H3 | 120.8° | 119.9° |
| C20 | C23 | H13 | 120.9° | 120.0° |
| C21 | C24 | C26 | 118.9° | 120.1° |
| C24 | C21 | H4 | 120.2° | 120.0° |
| C21 | C24 | H6 | 120.6° | 119.9° |
| C22 | C25 | C26 | 119.8° | 120.1° |
| C25 | C22 | H5 | 120.6° | 120.0° |
| C22 | C25 | H14 | 120.1° | 120.0° |
| C24 | C26 | C25 | 121.5° | 120.1° |
| C26 | C24 | H6 | 120.5° | 120.0° |
| C24 | C26 | H7 | 119.3° | 119.9° |
| C25 | C26 | H7 | 119.2° | 119.9° |
| C26 | C25 | H14 | 120.1° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N3 | C7 | 178.7° | 180.0° |
| C1 | C2 | N4 | C11 | 177.3° | 179.8° |
| C2 | C1 | N3 | N5 | 178.8° | 180.0° |
| C1 | C2 | N4 | N6 | 178.5° | 180.0° |
| C1 | C2 | N4 | C10 | 4.7° | 0.0° |
| C2 | C1 | C7 | C8 | 179.9° | 179.9° |
| C2 | C1 | C7 | O17 | 0.4° | 0.0° |
| C1 | C2 | C11 | C14 | 178.1° | 179.8° |
| C1 | C2 | C11 | H9 | 1.9° | 0.0° |
| N3 | C1 | C2 | N4 | 27.0° | 40.0° |
| N3 | C1 | C2 | C11 | 149.9° | 139.7° |
| C1 | N3 | N5 | C15 | 179.0° | 180.0° |
| C1 | N3 | N5 | C9 | 0.4° | 0.1° |
| N3 | C1 | C7 | C8 | 1.5° | 0.0° |
| N3 | C1 | C7 | O17 | 179.0° | 180.0° |
| C7 | C1 | C2 | N4 | 154.4° | 139.9° |
| C7 | C1 | C2 | C11 | 28.7° | 40.3° |
| C7 | C1 | N3 | N5 | 0.2° | 0.0° |
| C1 | C7 | C8 | O17 | 179.5° | 179.9° |
| C1 | C7 | C8 | C9 | 2.3° | 0.0° |
| C1 | C7 | C8 | H1 | 177.7° | 179.9° |
| C2 | N4 | N6 | C10 | 177.0° | 179.9° |
| C2 | N4 | N6 | C14 | 1.0° | 0.1° |
| C2 | N4 | C10 | C19 | 114.6° | 42.1° |
| C2 | N4 | C10 | C16 | 69.5° | 138.2° |
| N4 | C2 | C11 | C14 | 0.8° | 0.4° |
| N4 | C2 | C11 | H9 | 179.2° | 179.8° |
| C11 | C2 | N4 | N6 | 1.1° | 0.2° |
| C11 | C2 | N4 | C10 | 178.0° | 179.7° |
| C2 | C11 | C14 | N6 | 0.2° | 0.5° |
| C2 | C11 | C14 | H9 | 180.0° | 179.8° |
| C2 | C11 | C14 | H10 | 179.8° | 179.9° |
| N3 | N5 | C15 | C9 | 179.4° | 180.0° |
| N3 | N5 | C9 | C8 | 0.5° | 0.0° |
| N3 | N5 | C15 | C21 | 150.9° | 172.8° |
| N3 | N5 | C15 | C22 | 26.6° | 6.8° |
| N3 | N5 | C9 | H8 | 179.5° | 180.0° |
| N6 | N4 | C10 | C19 | 69.1° | 137.9° |
| N6 | N4 | C10 | C16 | 106.9° | 41.7° |
| N4 | N6 | C14 | C11 | 0.5° | 0.4° |
| N4 | N6 | C14 | H10 | 179.5° | 180.0° |
| C10 | N4 | N6 | C14 | 178.0° | 180.0° |
| N4 | C10 | C19 | C16 | 175.8° | 179.7° |
| N4 | C10 | C16 | C18 | 177.5° | 179.7° |
| N4 | C10 | C19 | C20 | 177.0° | 179.7° |
| N4 | C10 | C16 | H11 | 2.4° | 0.3° |
| N4 | C10 | C19 | H12 | 3.0° | 0.3° |
| C15 | N5 | C9 | C8 | 179.9° | 180.0° |
| N5 | C15 | C21 | C22 | 177.5° | 179.7° |
| N5 | C15 | C21 | C24 | 178.9° | 179.7° |
| N5 | C15 | C22 | C25 | 178.1° | 179.7° |
| N5 | C15 | C21 | H4 | 1.1° | 0.3° |
| N5 | C15 | C22 | H5 | 1.9° | 0.3° |
| C15 | N5 | C9 | H8 | 0.1° | 0.0° |
| N5 | C9 | C8 | C7 | 1.8° | 0.0° |
| N5 | C9 | C8 | H8 | 180.0° | 180.0° |
| C9 | N5 | C15 | C21 | 28.5° | 7.2° |
| C9 | N5 | C15 | C22 | 154.0° | 173.1° |
| N5 | C9 | C8 | H1 | 178.2° | 180.0° |
| N6 | C14 | C11 | H10 | 180.0° | 179.6° |
| N6 | C14 | C11 | H9 | 179.9° | 179.7° |
| C7 | C8 | C9 | H1 | 180.0° | 180.0° |
| C7 | C8 | C9 | H8 | 178.2° | 180.0° |
| O17 | C7 | C8 | C9 | 178.2° | 180.0° |
| O17 | C7 | C8 | H1 | 1.8° | 0.0° |
| C19 | C10 | C16 | C18 | 1.2° | 0.0° |
| C10 | C19 | C20 | H12 | 180.0° | 180.0° |
| C10 | C19 | C20 | C23 | 0.7° | 0.1° |
| C10 | C19 | C20 | H3 | 179.3° | 179.9° |
| C19 | C10 | C16 | H11 | 178.8° | 180.0° |
| C10 | C16 | C18 | C12 | 179.7° | 180.0° |
| C10 | C16 | C18 | H11 | 180.0° | 180.0° |
| C10 | C16 | C18 | C23 | 0.5° | 0.0° |
| C16 | C10 | C19 | C20 | 1.3° | 0.0° |
| C16 | C10 | C19 | H12 | 178.7° | 180.0° |
| C12 | C18 | C16 | C23 | 179.2° | 180.0° |
| C12 | C18 | C23 | C20 | 179.0° | 180.0° |
| C18 | C12 | C13 | H2 | 45.3° | 71.7° |
| C12 | C18 | C16 | H11 | 0.3° | 0.0° |
| C12 | C18 | C23 | H13 | 1.0° | 0.1° |
| C13 | C12 | C18 | C16 | 46.3° | 4.3° |
| C13 | C12 | C18 | C23 | 132.8° | 175.7° |
| C15 | C21 | C24 | H4 | 180.0° | 179.9° |
| C21 | C15 | C22 | C25 | 0.7° | 0.1° |
| C15 | C21 | C24 | C26 | 1.8° | 0.0° |
| C21 | C15 | C22 | H5 | 179.3° | 179.9° |
| C15 | C21 | C24 | H6 | 178.2° | 180.0° |
| C22 | C15 | C21 | C24 | 1.4° | 0.1° |
| C15 | C22 | C25 | H5 | 180.0° | 180.0° |
| C15 | C22 | C25 | C26 | 0.3° | 0.0° |
| C22 | C15 | C21 | H4 | 178.6° | 180.0° |
| C15 | C22 | C25 | H14 | 179.7° | 179.9° |
| C16 | C18 | C23 | C20 | 0.1° | 0.1° |
| C16 | C18 | C23 | H13 | 180.0° | 179.9° |
| C18 | C23 | C20 | C19 | 0.0° | 0.1° |
| C18 | C23 | C20 | H13 | 180.0° | 179.9° |
| C18 | C23 | C20 | H3 | 180.0° | 180.0° |
| C23 | C18 | C16 | H11 | 179.5° | 180.0° |
| C19 | C20 | C23 | H3 | 180.0° | 179.9° |
| C19 | C20 | C23 | H13 | 180.0° | 180.0° |
| C23 | C20 | C19 | H12 | 179.3° | 179.9° |
| C21 | C24 | C26 | H6 | 180.0° | 180.0° |
| C21 | C24 | C26 | C25 | 1.4° | 0.0° |
| C21 | C24 | C26 | H7 | 178.5° | 180.0° |
| C22 | C25 | C26 | C24 | 0.7° | 0.1° |
| C22 | C25 | C26 | H14 | 180.0° | 179.9° |
| C22 | C25 | C26 | H7 | 179.3° | 180.0° |
| C24 | C26 | C25 | H7 | 180.0° | 179.9° |
| C26 | C24 | C21 | H4 | 178.2° | 180.0° |
| C24 | C26 | C25 | H14 | 179.3° | 180.0° |
| C26 | C25 | C22 | H5 | 179.7° | 180.0° |
| C25 | C26 | C24 | H6 | 178.5° | 179.9° |
| H1 | C8 | C9 | H8 | 1.8° | 0.0° |
| H3 | C20 | C19 | H12 | 0.7° | 0.1° |
| H3 | C20 | C23 | H13 | 0.0° | 0.2° |
| H4 | C21 | C24 | H6 | 1.8° | 0.1° |
| H5 | C22 | C25 | H14 | 0.3° | 0.1° |
| H6 | C24 | C26 | H7 | 1.5° | 0.0° |
| H7 | C26 | C25 | H14 | 0.7° | 0.1° |
| H9 | C11 | C14 | H10 | 0.2° | 0.1° |
