K8Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O06 | C05 | doub | 1.22Å | 1.19Å | |
| C05 | N04 | sing | 1.35Å | 1.41Å | |
| C05 | N07 | sing | 1.35Å | 1.38Å | |
| N04 | C03 | sing | 1.39Å | 1.41Å | |
| N07 | C08 | sing | 1.46Å | 1.46Å | |
| N07 | C24 | sing | 1.39Å | 1.47Å | |
| C08 | C13 | sing | 1.53Å | 1.47Å | |
| C08 | C09 | sing | 1.53Å | 1.57Å | |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| BR1 | C02 | sing | 1.89Å | 1.92Å | |
| C12 | N11 | sing | 1.47Å | 1.45Å | |
| C03 | C24 | doub | 1.40Å | 1.37Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.42Å | Aromatic |
| C09 | C10 | sing | 1.53Å | 1.55Å | |
| C24 | C25 | sing | 1.39Å | 1.50Å | Aromatic |
| C10 | N11 | sing | 1.47Å | 1.43Å | |
| C02 | C27 | doub | 1.38Å | 1.42Å | Aromatic |
| N11 | C14 | sing | 1.35Å | 1.42Å | |
| C25 | C26 | doub | 1.38Å | 1.37Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.45Å | Aromatic |
| C14 | O15 | doub | 1.22Å | 1.19Å | |
| C14 | N16 | sing | 1.35Å | 1.48Å | |
| N16 | C17 | sing | 1.40Å | 1.36Å | |
| C17 | C18 | doub | 1.39Å | 1.44Å | Aromatic |
| C17 | C23 | sing | 1.39Å | 1.35Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.44Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C20 | sing | 1.38Å | 1.37Å | Aromatic |
| C20 | I21 | sing | 2.10Å | 2.06Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C26 | H6 | sing | 1.08Å | 1.08Å | |
| N04 | H7 | sing | 0.97Å | 1.00Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| N16 | H13 | sing | 0.97Å | 1.00Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å | |
| C27 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O06 | C05 | N04 | 123.1° | 125.1° |
| O06 | C05 | N07 | 127.9° | 125.2° |
| N04 | C05 | N07 | 109.0° | 109.7° |
| C05 | N04 | C03 | 107.5° | 108.3° |
| C05 | N04 | H7 | 126.2° | 125.9° |
| C05 | N07 | C08 | 123.0° | 125.8° |
| C05 | N07 | C24 | 107.2° | 108.4° |
| N04 | C03 | C24 | 109.5° | 106.8° |
| N04 | C03 | C02 | 128.5° | 133.3° |
| C03 | N04 | H7 | 126.2° | 125.8° |
| C08 | N07 | C24 | 129.9° | 125.8° |
| N07 | C08 | C13 | 113.6° | 109.5° |
| N07 | C08 | C09 | 107.8° | 109.5° |
| N07 | C08 | H8 | 107.0° | 109.5° |
| N07 | C24 | C03 | 106.8° | 106.8° |
| N07 | C24 | C25 | 134.2° | 133.4° |
| C13 | C08 | C09 | 115.1° | 109.5° |
| C08 | C13 | C12 | 109.9° | 109.3° |
| C08 | C13 | H3 | 109.4° | 109.5° |
| C08 | C13 | H4 | 109.4° | 109.5° |
| C13 | C08 | H8 | 107.0° | 109.4° |
| C08 | C09 | C10 | 112.0° | 109.3° |
| C09 | C08 | H8 | 105.8° | 109.4° |
| C08 | C09 | H9 | 108.8° | 109.5° |
| C08 | C09 | H10 | 108.8° | 109.5° |
| C13 | C12 | N11 | 101.9° | 108.8° |
| C12 | C13 | H3 | 109.4° | 109.5° |
| C12 | C13 | H4 | 109.4° | 109.5° |
| C13 | C12 | H11 | 111.4° | 109.6° |
| C13 | C12 | H12 | 111.3° | 109.6° |
| BR1 | C02 | C03 | 118.5° | 120.1° |
| BR1 | C02 | C27 | 122.8° | 120.1° |
| C12 | N11 | C10 | 113.8° | 118.7° |
| C12 | N11 | C14 | 122.0° | 120.7° |
| N11 | C12 | H11 | 111.3° | 109.6° |
| N11 | C12 | H12 | 111.3° | 109.6° |
| C24 | C03 | C02 | 122.0° | 119.9° |
| C03 | C24 | C25 | 119.1° | 119.8° |
| C03 | C02 | C27 | 118.7° | 119.8° |
| C09 | C10 | N11 | 99.1° | 108.8° |
| C09 | C10 | H1 | 112.0° | 109.6° |
| C09 | C10 | H2 | 112.0° | 109.7° |
| C10 | C09 | H9 | 108.8° | 109.5° |
| C10 | C09 | H10 | 108.8° | 109.5° |
| C24 | C25 | C26 | 119.5° | 119.9° |
| C24 | C25 | H17 | 120.2° | 120.1° |
| C10 | N11 | C14 | 122.9° | 120.6° |
| N11 | C10 | H1 | 112.0° | 109.6° |
| N11 | C10 | H2 | 112.0° | 109.6° |
| C02 | C27 | C26 | 120.7° | 120.3° |
| C02 | C27 | H18 | 119.7° | 119.9° |
| N11 | C14 | O15 | 118.9° | 120.0° |
| N11 | C14 | N16 | 116.6° | 120.0° |
| C25 | C26 | C27 | 120.1° | 120.2° |
| C25 | C26 | H6 | 120.0° | 119.8° |
| C26 | C25 | H17 | 120.2° | 120.1° |
| C27 | C26 | H6 | 120.0° | 119.9° |
| C26 | C27 | H18 | 119.7° | 119.8° |
| O15 | C14 | N16 | 124.4° | 120.0° |
| C14 | N16 | C17 | 123.3° | 120.0° |
| C14 | N16 | H13 | 118.3° | 120.0° |
| N16 | C17 | C18 | 123.5° | 120.1° |
| N16 | C17 | C23 | 115.3° | 120.0° |
| C17 | N16 | H13 | 118.4° | 120.0° |
| C18 | C17 | C23 | 121.0° | 119.8° |
| C17 | C18 | C19 | 118.7° | 120.0° |
| C17 | C18 | H14 | 120.6° | 120.0° |
| C17 | C23 | C22 | 120.3° | 120.0° |
| C17 | C23 | H16 | 119.8° | 120.1° |
| C18 | C19 | C20 | 119.5° | 120.0° |
| C19 | C18 | H14 | 120.7° | 120.1° |
| C18 | C19 | H15 | 120.3° | 120.0° |
| C23 | C22 | C20 | 117.4° | 120.0° |
| C23 | C22 | H5 | 121.3° | 120.0° |
| C22 | C23 | H16 | 119.9° | 120.0° |
| C19 | C20 | C22 | 123.0° | 120.2° |
| C19 | C20 | I21 | 118.6° | 119.9° |
| C20 | C19 | H15 | 120.2° | 120.0° |
| C22 | C20 | I21 | 118.3° | 120.0° |
| C20 | C22 | H5 | 121.3° | 119.9° |
| H1 | C10 | H2 | 109.4° | 109.6° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H9 | C09 | H10 | 109.5° | 109.5° |
| H11 | C12 | H12 | 109.4° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O06 | C05 | N04 | N07 | 179.1° | 179.7° |
| O06 | C05 | N04 | C03 | 179.3° | 180.0° |
| O06 | C05 | N07 | C08 | 2.0° | 0.3° |
| O06 | C05 | N07 | C24 | 179.6° | 179.9° |
| O06 | C05 | N04 | H7 | 0.7° | 0.0° |
| C05 | N04 | C03 | H7 | 180.0° | 180.0° |
| N04 | C05 | N07 | C08 | 179.0° | 180.0° |
| N04 | C05 | N07 | C24 | 0.6° | 0.4° |
| C05 | N04 | C03 | C24 | 0.3° | 0.0° |
| C05 | N04 | C03 | C02 | 179.2° | 180.0° |
| N07 | C05 | N04 | C03 | 0.2° | 0.2° |
| C05 | N07 | C08 | C24 | 178.0° | 179.5° |
| C05 | N07 | C08 | C13 | 115.1° | 60.0° |
| C05 | N07 | C08 | C09 | 116.1° | 60.1° |
| C05 | N07 | C24 | C03 | 0.7° | 0.4° |
| C05 | N07 | C24 | C25 | 178.8° | 179.9° |
| N07 | C05 | N04 | H7 | 179.8° | 179.8° |
| C05 | N07 | C08 | H8 | 2.7° | 180.0° |
| N04 | C03 | C24 | N07 | 0.6° | 0.2° |
| N04 | C03 | C02 | BR1 | 0.4° | 0.0° |
| N04 | C03 | C24 | C02 | 179.6° | 180.0° |
| N04 | C03 | C24 | C25 | 179.0° | 180.0° |
| N04 | C03 | C02 | C27 | 179.1° | 180.0° |
| N07 | C08 | C13 | C09 | 124.9° | 120.0° |
| N07 | C08 | C13 | H8 | 117.8° | 120.0° |
| N07 | C08 | C09 | H8 | 114.3° | 120.0° |
| N07 | C08 | C13 | C12 | 170.7° | 178.7° |
| C08 | N07 | C24 | C03 | 179.0° | 180.0° |
| N07 | C08 | C09 | C10 | 173.3° | 178.6° |
| C08 | N07 | C24 | C25 | 0.6° | 0.3° |
| N07 | C08 | C13 | H3 | 69.3° | 58.6° |
| N07 | C08 | C13 | H4 | 50.6° | 61.4° |
| N07 | C08 | C09 | H9 | 52.9° | 58.7° |
| N07 | C08 | C09 | H10 | 66.3° | 61.4° |
| C24 | N07 | C08 | C13 | 62.9° | 119.5° |
| C24 | N07 | C08 | C09 | 65.9° | 120.4° |
| N07 | C24 | C03 | C25 | 179.6° | 179.7° |
| N07 | C24 | C03 | C02 | 178.9° | 179.8° |
| N07 | C24 | C25 | C26 | 179.1° | 179.7° |
| C24 | N07 | C08 | H8 | 179.3° | 0.5° |
| N07 | C24 | C25 | H17 | 0.9° | 0.3° |
| C13 | C08 | C09 | H8 | 117.9° | 119.9° |
| C08 | C13 | C12 | H3 | 120.1° | 120.0° |
| C08 | C13 | C12 | H4 | 120.1° | 119.9° |
| C08 | C13 | C12 | N11 | 56.7° | 54.6° |
| C13 | C08 | C09 | C10 | 45.4° | 61.3° |
| C08 | C13 | H3 | H4 | 119.8° | 120.1° |
| C13 | C08 | C09 | H9 | 74.9° | 178.7° |
| C13 | C08 | C09 | H10 | 165.8° | 58.7° |
| C08 | C13 | C12 | H11 | 62.1° | 65.2° |
| C08 | C13 | C12 | H12 | 175.5° | 174.4° |
| C09 | C08 | C13 | C12 | 45.7° | 61.3° |
| C08 | C09 | C10 | H9 | 120.4° | 119.9° |
| C08 | C09 | C10 | H10 | 120.4° | 119.9° |
| C08 | C09 | C10 | N11 | 53.4° | 54.6° |
| C08 | C09 | C10 | H1 | 171.7° | 174.4° |
| C08 | C09 | C10 | H2 | 65.0° | 65.2° |
| C09 | C08 | C13 | H3 | 165.8° | 178.7° |
| C09 | C08 | C13 | H4 | 74.3° | 58.6° |
| C08 | C09 | H9 | H10 | 118.9° | 120.0° |
| C13 | C12 | N11 | H11 | 118.8° | 119.8° |
| C13 | C12 | N11 | H12 | 118.8° | 119.8° |
| C13 | C12 | N11 | C10 | 80.4° | 53.6° |
| C13 | C12 | N11 | C14 | 86.5° | 126.4° |
| C12 | C13 | H3 | H4 | 119.8° | 120.0° |
| C12 | C13 | C08 | H8 | 71.5° | 58.6° |
| C13 | C12 | H11 | H12 | 123.5° | 120.4° |
| BR1 | C02 | C03 | C24 | 179.0° | 180.0° |
| BR1 | C02 | C03 | C27 | 179.6° | 180.0° |
| BR1 | C02 | C27 | C26 | 179.1° | 180.0° |
| BR1 | C02 | C27 | H18 | 0.9° | 0.1° |
| C12 | N11 | C10 | C09 | 77.2° | 53.6° |
| C12 | N11 | C10 | C14 | 166.8° | 180.0° |
| C12 | N11 | C14 | O15 | 5.6° | 172.5° |
| C12 | N11 | C14 | N16 | 177.3° | 7.4° |
| C12 | N11 | C10 | H1 | 164.5° | 173.4° |
| C12 | N11 | C10 | H2 | 41.1° | 66.3° |
| N11 | C12 | C13 | H3 | 176.8° | 174.6° |
| N11 | C12 | C13 | H4 | 63.4° | 65.3° |
| N11 | C12 | H11 | H12 | 123.5° | 120.3° |
| C24 | C03 | C02 | C27 | 1.4° | 0.1° |
| C03 | C24 | C25 | C26 | 1.4° | 0.0° |
| C24 | C03 | N04 | H7 | 179.7° | 180.0° |
| C03 | C24 | C25 | H17 | 178.6° | 180.0° |
| C02 | C03 | C24 | C25 | 1.4° | 0.1° |
| C03 | C02 | C27 | C26 | 1.3° | 0.1° |
| C02 | C03 | N04 | H7 | 0.8° | 0.0° |
| C03 | C02 | C27 | H18 | 178.7° | 180.0° |
| C09 | C10 | N11 | H1 | 118.3° | 119.8° |
| C09 | C10 | N11 | H2 | 118.3° | 119.9° |
| C09 | C10 | N11 | C14 | 89.6° | 126.3° |
| C09 | C10 | H1 | H2 | 124.8° | 120.4° |
| C10 | C09 | C08 | H8 | 72.4° | 58.6° |
| C10 | C09 | H9 | H10 | 118.8° | 120.1° |
| C24 | C25 | C26 | H17 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 1.3° | 0.0° |
| C24 | C25 | C26 | H6 | 178.7° | 180.0° |
| C10 | N11 | C14 | O15 | 171.4° | 7.5° |
| C10 | N11 | C14 | N16 | 11.5° | 172.5° |
| N11 | C10 | H1 | H2 | 124.8° | 120.3° |
| N11 | C10 | C09 | H9 | 67.0° | 174.6° |
| N11 | C10 | C09 | H10 | 173.7° | 65.3° |
| C10 | N11 | C12 | H11 | 38.4° | 66.2° |
| C10 | N11 | C12 | H12 | 160.8° | 173.4° |
| C02 | C27 | C26 | C25 | 1.3° | 0.0° |
| C02 | C27 | C26 | H18 | 180.0° | 179.9° |
| C02 | C27 | C26 | H6 | 178.7° | 180.0° |
| N11 | C14 | O15 | N16 | 176.8° | 179.9° |
| N11 | C14 | N16 | C17 | 178.4° | 170.7° |
| C14 | N11 | C10 | H1 | 28.7° | 6.6° |
| C14 | N11 | C10 | H2 | 152.1° | 113.7° |
| C14 | N11 | C12 | H11 | 154.7° | 113.9° |
| C14 | N11 | C12 | H12 | 32.3° | 6.6° |
| N11 | C14 | N16 | H13 | 1.6° | 9.3° |
| C25 | C26 | C27 | H6 | 180.0° | 180.0° |
| C25 | C26 | C27 | H18 | 178.6° | 179.9° |
| C27 | C26 | C25 | H17 | 178.7° | 180.0° |
| O15 | C14 | N16 | C17 | 4.8° | 9.2° |
| O15 | C14 | N16 | H13 | 175.2° | 170.8° |
| C14 | N16 | C17 | H13 | 180.0° | 179.9° |
| C14 | N16 | C17 | C18 | 19.8° | 153.3° |
| C14 | N16 | C17 | C23 | 155.6° | 27.0° |
| N16 | C17 | C18 | C23 | 175.1° | 179.8° |
| N16 | C17 | C18 | C19 | 177.5° | 179.7° |
| N16 | C17 | C23 | C22 | 178.2° | 179.7° |
| N16 | C17 | C18 | H14 | 2.5° | 0.2° |
| N16 | C17 | C23 | H16 | 1.8° | 0.2° |
| C17 | C18 | C19 | H14 | 180.0° | 180.0° |
| C18 | C17 | C23 | C22 | 2.7° | 0.0° |
| C17 | C18 | C19 | C20 | 2.6° | 0.0° |
| C18 | C17 | N16 | H13 | 160.2° | 26.8° |
| C17 | C18 | C19 | H15 | 177.4° | 180.0° |
| C18 | C17 | C23 | H16 | 177.3° | 179.9° |
| C23 | C17 | C18 | C19 | 2.4° | 0.0° |
| C17 | C23 | C22 | H16 | 180.0° | 179.9° |
| C17 | C23 | C22 | C20 | 3.1° | 0.0° |
| C17 | C23 | C22 | H5 | 176.9° | 180.0° |
| C23 | C17 | N16 | H13 | 24.4° | 153.0° |
| C23 | C17 | C18 | H14 | 177.6° | 180.0° |
| C18 | C19 | C20 | H15 | 180.0° | 180.0° |
| C18 | C19 | C20 | C22 | 3.2° | 0.0° |
| C18 | C19 | C20 | I21 | 179.9° | 180.0° |
| C23 | C22 | C20 | C19 | 3.4° | 0.0° |
| C23 | C22 | C20 | H5 | 180.0° | 180.0° |
| C23 | C22 | C20 | I21 | 179.7° | 180.0° |
| C19 | C20 | C22 | I21 | 176.9° | 180.0° |
| C19 | C20 | C22 | H5 | 176.6° | 180.0° |
| C20 | C19 | C18 | H14 | 177.4° | 180.0° |
| C22 | C20 | C19 | H15 | 176.7° | 180.0° |
| C20 | C22 | C23 | H16 | 176.9° | 179.9° |
| I21 | C20 | C22 | H5 | 0.3° | 0.0° |
| I21 | C20 | C19 | H15 | 0.1° | 0.0° |
| H1 | C10 | C09 | H9 | 51.3° | 65.7° |
| H1 | C10 | C09 | H10 | 67.9° | 54.5° |
| H2 | C10 | C09 | H9 | 174.6° | 54.7° |
| H2 | C10 | C09 | H10 | 55.4° | 174.8° |
| H3 | C13 | C08 | H8 | 48.6° | 61.4° |
| H3 | C13 | C12 | H11 | 58.0° | 54.9° |
| H3 | C13 | C12 | H12 | 64.4° | 65.6° |
| H4 | C13 | C08 | H8 | 168.4° | 178.5° |
| H4 | C13 | C12 | H11 | 177.9° | 174.9° |
| H4 | C13 | C12 | H12 | 55.4° | 54.5° |
| H5 | C22 | C23 | H16 | 3.1° | 0.1° |
| H6 | C26 | C25 | H17 | 1.3° | 0.0° |
| H6 | C26 | C27 | H18 | 1.4° | 0.1° |
| H8 | C08 | C09 | H9 | 167.2° | 61.3° |
| H8 | C08 | C09 | H10 | 47.9° | 178.6° |
| H14 | C18 | C19 | H15 | 2.6° | 0.0° |
