JK8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C3 | sing | 1.51Å | 1.49Å | |
| N1 | C2 | sing | 1.47Å | 1.48Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | O4 | sing | 1.43Å | 1.39Å | |
| O4 | C5 | sing | 1.36Å | 1.36Å | |
| N6 | C5 | doub | 1.30Å | 1.34Å | Aromatic |
| N6 | O7 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | C13 | sing | 1.47Å | 1.44Å | Aromatic |
| O7 | C8 | sing | 1.35Å | 1.37Å | Aromatic |
| C13 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.34Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| CL | C19 | sing | 1.74Å | 1.78Å | |
| C12 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | C10 | doub | 1.37Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | C14 | sing | 1.48Å | 1.49Å | |
| C19 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.58Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.21Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.42Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.34Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C23 | H3 | sing | 1.08Å | 1.08Å | |
| C25 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C26 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| N1 | H16 | sing | 1.01Å | 1.00Å | |
| N1 | H17 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | C24 | C23 | 118.9° | 119.9° |
| C24 | C25 | C26 | 122.3° | 120.0° |
| C25 | C24 | H1 | 120.6° | 120.0° |
| C24 | C25 | H4 | 118.8° | 120.0° |
| C24 | C23 | C22 | 119.9° | 120.0° |
| C23 | C24 | H1 | 120.6° | 120.1° |
| C24 | C23 | H3 | 120.1° | 119.9° |
| C25 | C26 | C21 | 117.7° | 120.0° |
| C26 | C25 | H4 | 118.9° | 120.0° |
| C25 | C26 | H9 | 121.1° | 120.0° |
| C23 | C22 | C21 | 120.4° | 120.0° |
| C22 | C23 | H3 | 120.1° | 120.1° |
| C23 | C22 | H8 | 119.8° | 120.0° |
| C26 | C21 | C22 | 120.8° | 120.0° |
| C26 | C21 | C3 | 119.5° | 120.0° |
| C21 | C26 | H9 | 121.2° | 120.0° |
| C22 | C21 | C3 | 119.6° | 120.0° |
| C21 | C22 | H8 | 119.8° | 120.0° |
| C21 | C3 | C2 | 108.5° | 109.5° |
| C21 | C3 | O4 | 110.0° | 109.5° |
| C21 | C3 | H15 | 109.9° | 109.5° |
| N1 | C2 | C3 | 106.3° | 109.5° |
| N1 | C2 | H13 | 110.2° | 109.5° |
| N1 | C2 | H14 | 110.3° | 109.5° |
| C2 | N1 | H16 | 109.5° | 111.0° |
| C2 | N1 | H17 | 109.4° | 111.0° |
| C2 | C3 | O4 | 107.4° | 109.5° |
| C3 | C2 | H13 | 110.3° | 109.4° |
| C3 | C2 | H14 | 110.3° | 109.5° |
| C2 | C3 | H15 | 109.5° | 109.4° |
| C3 | O4 | C5 | 113.7° | 117.1° |
| O4 | C3 | H15 | 111.5° | 109.4° |
| O4 | C5 | N6 | 120.7° | 126.3° |
| O4 | C5 | C13 | 124.6° | 126.4° |
| C5 | N6 | O7 | 104.5° | 109.7° |
| N6 | C5 | C13 | 114.6° | 107.3° |
| N6 | O7 | C8 | 108.8° | 109.5° |
| C5 | C13 | C8 | 100.2° | 106.4° |
| C5 | C13 | C12 | 136.6° | 133.7° |
| O7 | C8 | C13 | 111.9° | 107.2° |
| O7 | C8 | C9 | 121.8° | 133.1° |
| C8 | C13 | C12 | 123.0° | 119.9° |
| C13 | C8 | C9 | 126.3° | 119.7° |
| C13 | C12 | C11 | 113.9° | 119.5° |
| C13 | C12 | H12 | 123.0° | 120.3° |
| C8 | C9 | C10 | 110.5° | 120.2° |
| C8 | C9 | H10 | 124.7° | 119.9° |
| CL | C19 | C14 | 126.7° | 120.0° |
| CL | C19 | C18 | 111.5° | 120.1° |
| C12 | C11 | C10 | 122.2° | 120.0° |
| C12 | C11 | C14 | 127.2° | 120.0° |
| C11 | C12 | H12 | 123.0° | 120.2° |
| C9 | C10 | C11 | 123.8° | 120.6° |
| C9 | C10 | H7 | 118.1° | 119.6° |
| C10 | C9 | H10 | 124.7° | 119.9° |
| C10 | C11 | C14 | 110.5° | 119.9° |
| C11 | C10 | H7 | 118.1° | 119.7° |
| C11 | C14 | C19 | 111.6° | 120.1° |
| C11 | C14 | C15 | 126.7° | 120.1° |
| C14 | C19 | C18 | 118.3° | 119.9° |
| C19 | C14 | C15 | 121.1° | 119.7° |
| C19 | C18 | C17 | 115.3° | 120.2° |
| C19 | C18 | H11 | 122.4° | 119.9° |
| C14 | C15 | C16 | 122.1° | 119.9° |
| C14 | C15 | H6 | 118.9° | 120.0° |
| C18 | C17 | C16 | 113.4° | 120.2° |
| C18 | C17 | H5 | 123.3° | 119.9° |
| C17 | C18 | H11 | 122.4° | 119.9° |
| C15 | C16 | C17 | 128.7° | 120.2° |
| C15 | C16 | H2 | 115.6° | 119.9° |
| C16 | C15 | H6 | 119.0° | 120.1° |
| C17 | C16 | H2 | 115.6° | 119.9° |
| C16 | C17 | H5 | 123.3° | 119.9° |
| H13 | C2 | H14 | 109.4° | 109.4° |
| H16 | N1 | H17 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C25 | C24 | C23 | H1 | 180.0° | 179.7° |
| C24 | C25 | C26 | H4 | 180.0° | 180.0° |
| C25 | C24 | C23 | C22 | 0.3° | 0.0° |
| C24 | C25 | C26 | C21 | 1.1° | 0.1° |
| C25 | C24 | C23 | H3 | 179.7° | 180.0° |
| C24 | C25 | C26 | H9 | 178.9° | 179.9° |
| C23 | C24 | C25 | C26 | 0.6° | 0.0° |
| C24 | C23 | C22 | H3 | 180.0° | 179.9° |
| C24 | C23 | C22 | C21 | 0.5° | 0.1° |
| C23 | C24 | C25 | H4 | 179.4° | 180.0° |
| C24 | C23 | C22 | H8 | 179.5° | 180.0° |
| C25 | C26 | C21 | H9 | 180.0° | 179.8° |
| C25 | C26 | C21 | C22 | 0.8° | 0.1° |
| C25 | C26 | C21 | C3 | 178.8° | 180.0° |
| C26 | C25 | C24 | H1 | 179.5° | 179.8° |
| C23 | C22 | C21 | C26 | 0.0° | 0.1° |
| C23 | C22 | C21 | H8 | 180.0° | 179.9° |
| C23 | C22 | C21 | C3 | 179.6° | 180.0° |
| C22 | C23 | C24 | H1 | 179.7° | 179.8° |
| C26 | C21 | C22 | C3 | 179.7° | 179.8° |
| C26 | C21 | C3 | C2 | 100.9° | 84.9° |
| C26 | C21 | C3 | O4 | 16.3° | 35.1° |
| C21 | C26 | C25 | H4 | 178.9° | 179.9° |
| C26 | C21 | C22 | H8 | 180.0° | 179.9° |
| C26 | C21 | C3 | H15 | 139.4° | 155.1° |
| C22 | C21 | C3 | C2 | 79.4° | 95.0° |
| C22 | C21 | C3 | O4 | 163.4° | 145.0° |
| C21 | C22 | C23 | H3 | 179.4° | 180.0° |
| C22 | C21 | C26 | H9 | 179.1° | 180.0° |
| C22 | C21 | C3 | H15 | 40.3° | 25.0° |
| C21 | C3 | C2 | N1 | 66.9° | 180.0° |
| C21 | C3 | C2 | O4 | 118.9° | 120.0° |
| C21 | C3 | C2 | H15 | 119.9° | 120.0° |
| C21 | C3 | O4 | H15 | 122.2° | 120.0° |
| C21 | C3 | O4 | C5 | 73.4° | 150.0° |
| C3 | C21 | C22 | H8 | 0.4° | 0.1° |
| C3 | C21 | C26 | H9 | 1.2° | 0.2° |
| C21 | C3 | C2 | H13 | 173.6° | 60.0° |
| C21 | C3 | C2 | H14 | 52.6° | 59.9° |
| N1 | C2 | C3 | H13 | 119.5° | 120.0° |
| N1 | C2 | C3 | H14 | 119.5° | 120.1° |
| N1 | C2 | C3 | O4 | 51.9° | 59.9° |
| N1 | C2 | H13 | H14 | 121.5° | 120.0° |
| N1 | C2 | C3 | H15 | 173.1° | 60.0° |
| C2 | N1 | H16 | H17 | 120.0° | 123.9° |
| C2 | C3 | O4 | H15 | 119.9° | 119.9° |
| C2 | C3 | O4 | C5 | 168.8° | 90.0° |
| C3 | C2 | H13 | H14 | 121.5° | 120.0° |
| C3 | C2 | N1 | H16 | 180.0° | 180.0° |
| C3 | C2 | N1 | H17 | 60.0° | 56.1° |
| C3 | O4 | C5 | N6 | 10.3° | 0.5° |
| C3 | O4 | C5 | C13 | 172.5° | 180.0° |
| O4 | C3 | C2 | H13 | 67.6° | 60.1° |
| O4 | C3 | C2 | H14 | 171.5° | 180.0° |
| O4 | C5 | N6 | C13 | 177.4° | 179.6° |
| O4 | C5 | N6 | O7 | 178.4° | 180.0° |
| O4 | C5 | C13 | C8 | 177.8° | 180.0° |
| O4 | C5 | C13 | C12 | 6.9° | 0.4° |
| C5 | O4 | C3 | H15 | 48.8° | 30.0° |
| C5 | N6 | O7 | C8 | 0.9° | 0.3° |
| N6 | C5 | C13 | C8 | 0.5° | 0.4° |
| N6 | C5 | C13 | C12 | 175.7° | 179.9° |
| O7 | N6 | C5 | C13 | 0.9° | 0.4° |
| N6 | O7 | C8 | C13 | 0.7° | 0.0° |
| N6 | O7 | C8 | C9 | 178.2° | 179.7° |
| C5 | C13 | C8 | O7 | 0.1° | 0.3° |
| C5 | C13 | C8 | C12 | 176.1° | 179.7° |
| C5 | C13 | C8 | C9 | 178.7° | 180.0° |
| C5 | C13 | C12 | C11 | 178.0° | 179.9° |
| C5 | C13 | C12 | H12 | 2.0° | 0.2° |
| O7 | C8 | C13 | C9 | 178.8° | 179.7° |
| O7 | C8 | C13 | C12 | 176.0° | 180.0° |
| O7 | C8 | C9 | C10 | 179.3° | 179.7° |
| O7 | C8 | C9 | H10 | 0.7° | 0.3° |
| C8 | C13 | C12 | C11 | 3.6° | 0.3° |
| C13 | C8 | C9 | C10 | 2.0° | 0.0° |
| C13 | C8 | C9 | H10 | 178.0° | 180.0° |
| C8 | C13 | C12 | H12 | 176.4° | 179.8° |
| C12 | C13 | C8 | C9 | 5.2° | 0.3° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.5° | 0.0° |
| C13 | C12 | C11 | C14 | 175.6° | 180.0° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 2.2° | 0.2° |
| C8 | C9 | C10 | H7 | 177.8° | 180.0° |
| CL | C19 | C14 | C11 | 20.6° | 0.0° |
| CL | C19 | C14 | C18 | 157.0° | 179.7° |
| CL | C19 | C14 | C15 | 168.3° | 180.0° |
| CL | C19 | C18 | C17 | 165.0° | 180.0° |
| CL | C19 | C18 | H11 | 15.0° | 0.0° |
| C12 | C11 | C10 | C9 | 3.6° | 0.2° |
| C12 | C11 | C10 | C14 | 176.7° | 180.0° |
| C12 | C11 | C14 | C19 | 138.8° | 50.0° |
| C12 | C11 | C14 | C15 | 50.6° | 130.0° |
| C12 | C11 | C10 | H7 | 176.4° | 180.0° |
| C9 | C10 | C11 | H7 | 180.0° | 179.8° |
| C9 | C10 | C11 | C14 | 173.1° | 179.7° |
| C10 | C11 | C14 | C19 | 44.7° | 130.1° |
| C10 | C11 | C14 | C15 | 125.9° | 50.0° |
| C11 | C10 | C9 | H10 | 177.8° | 179.8° |
| C10 | C11 | C12 | H12 | 179.5° | 180.0° |
| C11 | C14 | C19 | C15 | 171.2° | 180.0° |
| C11 | C14 | C19 | C18 | 177.5° | 179.8° |
| C11 | C14 | C15 | C16 | 177.6° | 179.9° |
| C11 | C14 | C15 | H6 | 2.4° | 0.0° |
| C14 | C11 | C10 | H7 | 6.9° | 0.1° |
| C14 | C11 | C12 | H12 | 4.4° | 0.1° |
| C14 | C19 | C18 | C17 | 4.7° | 0.2° |
| C19 | C14 | C15 | C16 | 12.6° | 0.0° |
| C19 | C14 | C15 | H6 | 167.4° | 180.0° |
| C14 | C19 | C18 | H11 | 175.3° | 179.8° |
| C18 | C19 | C14 | C15 | 11.3° | 0.3° |
| C19 | C18 | C17 | H11 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.0° | 0.0° |
| C19 | C18 | C17 | H5 | 180.0° | 179.9° |
| C14 | C15 | C16 | H6 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 7.7° | 0.3° |
| C14 | C15 | C16 | H2 | 172.4° | 180.0° |
| C18 | C17 | C16 | C15 | 1.0° | 0.3° |
| C18 | C17 | C16 | H5 | 180.0° | 179.9° |
| C18 | C17 | C16 | H2 | 179.1° | 180.0° |
| C15 | C16 | C17 | H2 | 180.0° | 179.7° |
| C15 | C16 | C17 | H5 | 179.0° | 179.8° |
| C17 | C16 | C15 | H6 | 172.4° | 179.7° |
| C16 | C17 | C18 | H11 | 180.0° | 179.9° |
| H1 | C24 | C23 | H3 | 0.3° | 0.3° |
| H1 | C24 | C25 | H4 | 0.5° | 0.3° |
| H2 | C16 | C17 | H5 | 0.9° | 0.1° |
| H2 | C16 | C15 | H6 | 7.6° | 0.0° |
| H3 | C23 | C22 | H8 | 0.5° | 0.1° |
| H4 | C25 | C26 | H9 | 1.1° | 0.1° |
| H5 | C17 | C18 | H11 | 0.0° | 0.0° |
| H7 | C10 | C9 | H10 | 2.2° | 0.0° |
| H13 | C2 | C3 | H15 | 53.6° | 180.0° |
| H13 | C2 | N1 | H16 | 60.5° | 60.0° |
| H13 | C2 | N1 | H17 | 59.5° | 176.1° |
| H14 | C2 | C3 | H15 | 67.3° | 60.1° |
| H14 | C2 | N1 | H16 | 60.5° | 59.9° |
| H14 | C2 | N1 | H17 | 179.5° | 64.0° |
