K8K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F01 | C02 | sing | 1.35Å | 1.35Å | |
| C03 | C02 | doub | 1.39Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | C14 | sing | 1.39Å | 1.37Å | Aromatic |
| F05 | C04 | sing | 1.35Å | 1.35Å | |
| C04 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C06 | N07 | sing | 1.40Å | 1.42Å | |
| C13 | C12 | sing | 1.51Å | 1.52Å | |
| N07 | C08 | sing | 1.35Å | 1.35Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| O17 | C16 | doub | 1.22Å | 1.23Å | |
| C10 | C08 | sing | 1.50Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C10 | N15 | sing | 1.47Å | 1.45Å | |
| C08 | O09 | doub | 1.21Å | 1.23Å | |
| C16 | N15 | sing | 1.35Å | 1.34Å | |
| C16 | C18 | sing | 1.48Å | 1.50Å | |
| C18 | N29 | doub | 1.32Å | 1.35Å | Aromatic |
| C18 | N19 | sing | 1.35Å | 1.33Å | Aromatic |
| N29 | C21 | sing | 1.33Å | 1.34Å | Aromatic |
| C28 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| N19 | N20 | sing | 1.29Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.51Å | 1.48Å | |
| C21 | N20 | doub | 1.31Å | 1.33Å | Aromatic |
| C22 | C23 | sing | 1.51Å | 1.51Å | |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C22 | H2 | sing | 1.09Å | 1.10Å | |
| C22 | H3 | sing | 1.09Å | 1.10Å | |
| C24 | H4 | sing | 1.08Å | 1.08Å | |
| C26 | H5 | sing | 1.08Å | 1.08Å | |
| C28 | H6 | sing | 1.08Å | 1.08Å | |
| N19 | H7 | sing | 0.97Å | 1.00Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C25 | H10 | sing | 1.08Å | 1.08Å | |
| N07 | H11 | sing | 0.97Å | 1.00Å | |
| C27 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C03 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| N15 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F01 | C02 | C03 | 118.1° | 119.9° |
| F01 | C02 | C14 | 117.5° | 119.9° |
| C02 | C03 | C04 | 116.7° | 120.0° |
| C03 | C02 | C14 | 124.3° | 120.2° |
| C02 | C03 | H15 | 121.6° | 120.0° |
| C03 | C04 | F05 | 118.0° | 120.1° |
| C03 | C04 | C06 | 121.8° | 119.8° |
| C04 | C03 | H15 | 121.6° | 120.0° |
| C02 | C14 | C13 | 117.9° | 120.0° |
| C02 | C14 | H16 | 121.0° | 120.0° |
| F05 | C04 | C06 | 120.0° | 120.1° |
| C04 | C06 | C13 | 118.8° | 120.1° |
| C04 | C06 | N07 | 115.9° | 120.4° |
| C14 | C13 | C06 | 119.2° | 119.9° |
| C14 | C13 | C12 | 119.3° | 120.3° |
| C13 | C14 | H16 | 121.1° | 120.0° |
| C13 | C06 | N07 | 121.6° | 119.5° |
| C06 | C13 | C12 | 121.1° | 119.8° |
| C06 | N07 | C08 | 129.4° | 118.7° |
| C06 | N07 | H11 | 115.3° | 120.7° |
| C13 | C12 | C11 | 116.6° | 110.4° |
| C13 | C12 | H13 | 107.7° | 109.3° |
| C13 | C12 | H14 | 107.7° | 109.4° |
| N07 | C08 | C10 | 115.8° | 120.1° |
| N07 | C08 | O09 | 123.0° | 119.9° |
| C08 | N07 | H11 | 115.3° | 120.6° |
| C12 | C11 | C10 | 113.5° | 109.5° |
| C12 | C11 | H8 | 108.5° | 109.5° |
| C12 | C11 | H9 | 108.5° | 109.4° |
| C11 | C12 | H13 | 107.6° | 109.3° |
| C11 | C12 | H14 | 107.6° | 109.4° |
| O17 | C16 | N15 | 124.9° | 120.0° |
| O17 | C16 | C18 | 121.2° | 120.0° |
| C08 | C10 | C11 | 112.9° | 110.6° |
| C08 | C10 | N15 | 107.7° | 109.2° |
| C10 | C08 | O09 | 121.2° | 120.0° |
| C08 | C10 | H1 | 107.9° | 109.3° |
| C11 | C10 | N15 | 111.5° | 109.3° |
| C11 | C10 | H1 | 107.8° | 109.2° |
| C10 | C11 | H8 | 108.4° | 109.5° |
| C10 | C11 | H9 | 108.5° | 109.5° |
| C10 | N15 | C16 | 124.4° | 120.0° |
| N15 | C10 | H1 | 108.8° | 109.2° |
| C10 | N15 | H17 | 117.8° | 120.0° |
| N15 | C16 | C18 | 113.9° | 120.0° |
| C16 | N15 | H17 | 117.8° | 120.1° |
| C16 | C18 | N29 | 125.4° | 126.5° |
| C16 | C18 | N19 | 126.3° | 126.4° |
| N29 | C18 | N19 | 108.3° | 107.1° |
| C18 | N29 | C21 | 109.2° | 107.3° |
| C18 | N19 | N20 | 106.7° | 108.1° |
| C18 | N19 | H7 | 126.6° | 125.9° |
| N29 | C21 | C22 | 125.7° | 125.7° |
| N29 | C21 | N20 | 107.6° | 108.5° |
| C27 | C28 | C23 | 120.8° | 120.0° |
| C28 | C27 | C26 | 120.1° | 120.0° |
| C27 | C28 | H6 | 119.6° | 120.0° |
| C28 | C27 | H12 | 119.9° | 120.0° |
| C28 | C23 | C22 | 120.7° | 120.0° |
| C28 | C23 | C24 | 118.4° | 120.0° |
| C23 | C28 | H6 | 119.6° | 120.0° |
| C27 | C26 | C25 | 119.7° | 120.0° |
| C27 | C26 | H5 | 120.1° | 120.0° |
| C26 | C27 | H12 | 119.9° | 119.9° |
| N19 | N20 | C21 | 108.2° | 109.0° |
| N20 | N19 | H7 | 126.6° | 125.9° |
| C22 | C21 | N20 | 126.8° | 125.8° |
| C21 | C22 | C23 | 113.8° | 109.5° |
| C21 | C22 | H2 | 108.4° | 109.5° |
| C21 | C22 | H3 | 108.4° | 109.4° |
| C22 | C23 | C24 | 120.9° | 120.0° |
| C23 | C22 | H2 | 108.4° | 109.5° |
| C23 | C22 | H3 | 108.4° | 109.4° |
| C23 | C24 | C25 | 120.8° | 120.0° |
| C23 | C24 | H4 | 119.6° | 120.0° |
| C26 | C25 | C24 | 120.1° | 120.0° |
| C25 | C26 | H5 | 120.2° | 120.0° |
| C26 | C25 | H10 | 119.9° | 120.0° |
| C25 | C24 | H4 | 119.6° | 120.0° |
| C24 | C25 | H10 | 119.9° | 120.0° |
| H2 | C22 | H3 | 109.5° | 109.5° |
| H8 | C11 | H9 | 109.4° | 109.5° |
| H13 | C12 | H14 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F01 | C02 | C03 | C14 | 178.3° | 180.0° |
| F01 | C02 | C03 | C04 | 179.2° | 179.7° |
| F01 | C02 | C14 | C13 | 178.4° | 179.9° |
| F01 | C02 | C03 | H15 | 0.8° | 0.3° |
| F01 | C02 | C14 | H16 | 1.7° | 0.0° |
| C02 | C03 | C04 | H15 | 180.0° | 180.0° |
| C02 | C03 | C04 | F05 | 179.8° | 179.9° |
| C02 | C03 | C04 | C06 | 5.4° | 0.1° |
| C03 | C02 | C14 | C13 | 0.1° | 0.1° |
| C03 | C02 | C14 | H16 | 180.0° | 180.0° |
| C04 | C03 | C02 | C14 | 0.9° | 0.3° |
| C03 | C04 | F05 | C06 | 174.9° | 180.0° |
| C03 | C04 | C06 | C13 | 12.2° | 0.7° |
| C03 | C04 | C06 | N07 | 170.9° | 178.9° |
| C02 | C14 | C13 | H16 | 180.0° | 179.9° |
| C02 | C14 | C13 | C06 | 6.8° | 0.5° |
| C02 | C14 | C13 | C12 | 178.9° | 179.3° |
| C14 | C02 | C03 | H15 | 179.1° | 179.7° |
| F05 | C04 | C06 | C13 | 173.1° | 179.4° |
| F05 | C04 | C06 | N07 | 14.4° | 1.1° |
| F05 | C04 | C03 | H15 | 0.2° | 0.0° |
| C04 | C06 | C13 | C14 | 12.8° | 0.8° |
| C04 | C06 | C13 | N07 | 157.4° | 179.6° |
| C04 | C06 | C13 | C12 | 175.3° | 179.0° |
| C04 | C06 | N07 | C08 | 121.7° | 130.3° |
| C04 | C06 | N07 | H11 | 58.3° | 49.6° |
| C06 | C04 | C03 | H15 | 174.6° | 179.9° |
| C14 | C13 | C06 | C12 | 171.9° | 179.8° |
| C14 | C13 | C06 | N07 | 170.2° | 178.8° |
| C14 | C13 | C12 | C11 | 121.8° | 103.8° |
| C14 | C13 | C12 | H13 | 117.1° | 136.0° |
| C14 | C13 | C12 | H14 | 0.8° | 16.5° |
| C13 | C06 | N07 | C08 | 36.3° | 49.2° |
| C06 | C13 | C12 | C11 | 66.2° | 76.4° |
| C13 | C06 | N07 | H11 | 143.7° | 130.8° |
| C06 | C13 | C12 | H13 | 54.8° | 43.8° |
| C06 | C13 | C12 | H14 | 172.7° | 163.3° |
| C06 | C13 | C14 | H16 | 173.1° | 179.5° |
| N07 | C06 | C13 | C12 | 17.9° | 1.5° |
| C06 | N07 | C08 | H11 | 180.0° | 180.0° |
| C06 | N07 | C08 | C10 | 1.1° | 4.8° |
| C06 | N07 | C08 | O09 | 177.9° | 175.2° |
| C13 | C12 | C11 | H13 | 121.0° | 120.2° |
| C13 | C12 | C11 | H14 | 121.0° | 120.3° |
| C13 | C12 | C11 | C10 | 20.7° | 43.2° |
| C13 | C12 | C11 | H8 | 141.3° | 76.9° |
| C13 | C12 | C11 | H9 | 99.9° | 163.2° |
| C13 | C12 | H13 | H14 | 116.8° | 119.6° |
| C12 | C13 | C14 | H16 | 1.0° | 0.7° |
| N07 | C08 | C10 | O09 | 179.0° | 180.0° |
| N07 | C08 | C10 | C11 | 71.8° | 79.9° |
| N07 | C08 | C10 | N15 | 164.6° | 159.8° |
| N07 | C08 | C10 | H1 | 47.2° | 40.4° |
| C12 | C11 | C10 | C08 | 59.4° | 43.3° |
| C12 | C11 | C10 | H8 | 120.6° | 120.0° |
| C12 | C11 | C10 | H9 | 120.6° | 120.0° |
| C12 | C11 | C10 | N15 | 179.1° | 163.6° |
| C12 | C11 | C10 | H1 | 59.7° | 77.0° |
| C12 | C11 | H8 | H9 | 118.1° | 119.9° |
| C11 | C12 | H13 | H14 | 116.7° | 119.6° |
| O17 | C16 | N15 | C10 | 0.7° | 0.0° |
| O17 | C16 | N15 | C18 | 180.0° | 179.9° |
| O17 | C16 | C18 | N29 | 13.5° | 179.9° |
| O17 | C16 | C18 | N19 | 165.7° | 0.1° |
| O17 | C16 | N15 | H17 | 179.3° | 180.0° |
| C08 | C10 | C11 | N15 | 121.5° | 120.3° |
| C08 | C10 | C11 | H1 | 119.1° | 120.3° |
| C08 | C10 | N15 | H1 | 116.7° | 119.5° |
| C08 | C10 | N15 | C16 | 148.4° | 85.0° |
| C08 | C10 | C11 | H8 | 61.2° | 163.3° |
| C08 | C10 | C11 | H9 | 180.0° | 76.7° |
| C10 | C08 | N07 | H11 | 178.9° | 175.2° |
| C08 | C10 | N15 | H17 | 31.6° | 95.0° |
| C11 | C10 | N15 | H1 | 118.8° | 119.4° |
| C11 | C10 | C08 | O09 | 109.1° | 100.0° |
| C11 | C10 | N15 | C16 | 87.2° | 153.9° |
| C10 | C11 | H8 | H9 | 118.2° | 120.0° |
| C10 | C11 | C12 | H13 | 100.3° | 77.0° |
| C10 | C11 | C12 | H14 | 141.8° | 163.5° |
| C11 | C10 | N15 | H17 | 92.8° | 26.1° |
| N15 | C10 | C08 | O09 | 14.5° | 20.2° |
| C10 | N15 | C16 | H17 | 180.0° | 180.0° |
| C10 | N15 | C16 | C18 | 179.3° | 180.0° |
| N15 | C10 | C11 | H8 | 60.3° | 76.4° |
| N15 | C10 | C11 | H9 | 58.5° | 43.6° |
| O09 | C08 | C10 | H1 | 131.8° | 139.7° |
| O09 | C08 | N07 | H11 | 2.1° | 4.9° |
| N15 | C16 | C18 | N29 | 166.5° | 0.0° |
| N15 | C16 | C18 | N19 | 14.3° | 179.8° |
| C16 | N15 | C10 | H1 | 31.6° | 34.5° |
| C16 | C18 | N29 | N19 | 179.3° | 179.8° |
| C16 | C18 | N29 | C21 | 179.5° | 180.0° |
| C16 | C18 | N19 | N20 | 179.8° | 179.8° |
| C16 | C18 | N19 | H7 | 0.3° | 0.0° |
| C18 | C16 | N15 | H17 | 0.7° | 0.0° |
| N29 | C18 | N19 | N20 | 0.4° | 0.0° |
| C18 | N29 | C21 | C22 | 179.1° | 180.0° |
| C18 | N29 | C21 | N20 | 0.1° | 0.2° |
| N29 | C18 | N19 | H7 | 179.6° | 179.9° |
| N19 | C18 | N29 | C21 | 0.2° | 0.1° |
| C18 | N19 | N20 | H7 | 180.0° | 179.9° |
| C18 | N19 | N20 | C21 | 0.5° | 0.1° |
| N29 | C21 | N20 | N19 | 0.4° | 0.2° |
| N29 | C21 | C22 | N20 | 178.8° | 179.7° |
| N29 | C21 | C22 | C23 | 47.8° | 90.3° |
| N29 | C21 | C22 | H2 | 72.8° | 29.8° |
| N29 | C21 | C22 | H3 | 168.4° | 149.8° |
| C27 | C28 | C23 | H6 | 180.0° | 179.2° |
| C28 | C27 | C26 | H12 | 180.0° | 179.2° |
| C27 | C28 | C23 | C22 | 179.3° | 179.5° |
| C27 | C28 | C23 | C24 | 1.2° | 0.6° |
| C28 | C27 | C26 | C25 | 0.4° | 0.5° |
| C28 | C27 | C26 | H5 | 179.6° | 179.5° |
| C23 | C28 | C27 | C26 | 0.7° | 0.8° |
| C28 | C23 | C22 | C21 | 92.1° | 90.0° |
| C28 | C23 | C22 | C24 | 179.5° | 180.0° |
| C28 | C23 | C24 | C25 | 0.6° | 0.0° |
| C28 | C23 | C22 | H2 | 28.5° | 30.0° |
| C28 | C23 | C22 | H3 | 147.2° | 150.1° |
| C28 | C23 | C24 | H4 | 179.4° | 179.7° |
| C23 | C28 | C27 | H12 | 179.3° | 180.0° |
| C27 | C26 | C25 | H5 | 180.0° | 180.0° |
| C27 | C26 | C25 | C24 | 0.9° | 0.0° |
| C26 | C27 | C28 | H6 | 179.3° | 180.0° |
| C27 | C26 | C25 | H10 | 179.0° | 180.0° |
| N19 | N20 | C21 | C22 | 179.3° | 180.0° |
| C21 | C22 | C23 | H2 | 120.6° | 120.0° |
| C21 | C22 | C23 | H3 | 120.6° | 119.9° |
| C21 | C22 | C23 | C24 | 87.4° | 89.9° |
| C21 | C22 | H2 | H3 | 118.0° | 120.0° |
| N20 | C21 | C22 | C23 | 131.0° | 90.0° |
| N20 | C21 | C22 | H2 | 108.4° | 150.0° |
| N20 | C21 | C22 | H3 | 10.4° | 30.0° |
| C21 | N20 | N19 | H7 | 179.5° | 180.0° |
| C22 | C23 | C24 | C25 | 179.9° | 180.0° |
| C23 | C22 | H2 | H3 | 118.0° | 120.0° |
| C22 | C23 | C24 | H4 | 0.1° | 0.3° |
| C22 | C23 | C28 | H6 | 0.7° | 0.3° |
| C23 | C24 | C25 | C26 | 0.5° | 0.3° |
| C23 | C24 | C25 | H4 | 180.0° | 179.7° |
| C24 | C23 | C22 | H2 | 152.0° | 150.0° |
| C24 | C23 | C22 | H3 | 33.2° | 30.0° |
| C24 | C23 | C28 | H6 | 178.9° | 179.8° |
| C23 | C24 | C25 | H10 | 179.5° | 179.7° |
| C26 | C25 | C24 | H10 | 180.0° | 180.0° |
| C26 | C25 | C24 | H4 | 179.5° | 180.0° |
| C25 | C26 | C27 | H12 | 179.7° | 179.7° |
| C24 | C25 | C26 | H5 | 179.0° | 180.0° |
| H1 | C10 | C11 | H8 | 179.7° | 43.0° |
| H1 | C10 | C11 | H9 | 60.9° | 163.0° |
| H1 | C10 | N15 | H17 | 148.4° | 145.5° |
| H4 | C24 | C25 | H10 | 0.5° | 0.0° |
| H5 | C26 | C25 | H10 | 1.0° | 0.0° |
| H5 | C26 | C27 | H12 | 0.4° | 0.3° |
| H6 | C28 | C27 | H12 | 0.7° | 0.8° |
| H8 | C11 | C12 | H13 | 20.3° | 162.9° |
| H8 | C11 | C12 | H14 | 97.6° | 43.5° |
| H9 | C11 | C12 | H13 | 139.1° | 43.0° |
| H9 | C11 | C12 | H14 | 21.2° | 76.5° |
