K89
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | C23 | sing | 1.53Å | 1.53Å | |
| C24 | C25 | sing | 1.53Å | 1.51Å | |
| O20 | S19 | doub | 1.42Å | 1.40Å | |
| O28 | C25 | sing | 1.43Å | 1.39Å | |
| C23 | N22 | sing | 1.47Å | 1.50Å | |
| C25 | C26 | sing | 1.53Å | 1.51Å | |
| N22 | S19 | sing | 1.66Å | 1.63Å | |
| N22 | C27 | sing | 1.47Å | 1.50Å | |
| S19 | O21 | doub | 1.42Å | 1.43Å | |
| S19 | C04 | sing | 1.76Å | 1.77Å | |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| F29 | C03 | sing | 1.35Å | 1.33Å | |
| C04 | C03 | doub | 1.39Å | 1.37Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.40Å | Aromatic |
| C05 | C06 | doub | 1.40Å | 1.43Å | Aromatic |
| C02 | C01 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C01 | sing | 1.40Å | 1.36Å | Aromatic |
| C06 | C07 | sing | 1.48Å | 1.43Å | |
| N09 | C07 | sing | 1.35Å | 1.36Å | |
| N09 | C10 | sing | 1.40Å | 1.40Å | |
| C07 | O08 | doub | 1.22Å | 1.23Å | |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| F18 | C12 | sing | 1.35Å | 1.34Å | |
| C10 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.42Å | Aromatic |
| C13 | F17 | sing | 1.35Å | 1.34Å | |
| C14 | F16 | sing | 1.35Å | 1.34Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C23 | H2 | sing | 1.09Å | 1.10Å | |
| C23 | H3 | sing | 1.09Å | 1.10Å | |
| C24 | H4 | sing | 1.09Å | 1.10Å | |
| C24 | H5 | sing | 1.09Å | 1.10Å | |
| C25 | H6 | sing | 1.09Å | 1.10Å | |
| C27 | H7 | sing | 1.09Å | 1.10Å | |
| C27 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.08Å | 1.08Å | |
| C02 | H10 | sing | 1.08Å | 1.08Å | |
| C05 | H11 | sing | 1.08Å | 1.08Å | |
| N09 | H12 | sing | 0.97Å | 1.00Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C26 | H14 | sing | 1.09Å | 1.10Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| O28 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C24 | C25 | 115.1° | 109.3° |
| C24 | C23 | N22 | 117.1° | 108.8° |
| C24 | C23 | H2 | 107.5° | 109.6° |
| C24 | C23 | H3 | 107.5° | 109.7° |
| C23 | C24 | H4 | 108.0° | 109.5° |
| C23 | C24 | H5 | 108.0° | 109.5° |
| C24 | C25 | O28 | 107.6° | 109.5° |
| C24 | C25 | C26 | 111.6° | 109.5° |
| C25 | C24 | H4 | 108.1° | 109.5° |
| C25 | C24 | H5 | 108.1° | 109.5° |
| C24 | C25 | H6 | 108.9° | 109.5° |
| O20 | S19 | N22 | 107.3° | 106.4° |
| O20 | S19 | O21 | 120.7° | 123.2° |
| O20 | S19 | C04 | 107.6° | 106.4° |
| O28 | C25 | C26 | 109.5° | 109.4° |
| O28 | C25 | H6 | 110.5° | 109.5° |
| C25 | O28 | H16 | 109.5° | 114.0° |
| C23 | N22 | S19 | 121.9° | 120.6° |
| C23 | N22 | C27 | 114.5° | 118.7° |
| N22 | C23 | H2 | 107.5° | 109.6° |
| N22 | C23 | H3 | 107.5° | 109.6° |
| C25 | C26 | C27 | 116.2° | 109.3° |
| C26 | C25 | H6 | 108.7° | 109.5° |
| C25 | C26 | H14 | 107.8° | 109.5° |
| C25 | C26 | H15 | 107.8° | 109.5° |
| S19 | N22 | C27 | 121.6° | 120.6° |
| N22 | S19 | O21 | 105.1° | 106.4° |
| N22 | S19 | C04 | 108.0° | 107.2° |
| N22 | C27 | C26 | 119.2° | 108.8° |
| N22 | C27 | H7 | 107.0° | 109.6° |
| N22 | C27 | H8 | 106.9° | 109.6° |
| O21 | S19 | C04 | 107.6° | 106.4° |
| S19 | C04 | C03 | 125.6° | 119.9° |
| S19 | C04 | C05 | 120.2° | 120.0° |
| C26 | C27 | H7 | 107.0° | 109.6° |
| C26 | C27 | H8 | 107.0° | 109.7° |
| C27 | C26 | H14 | 107.8° | 109.5° |
| C27 | C26 | H15 | 107.8° | 109.5° |
| F29 | C03 | C04 | 118.7° | 119.9° |
| F29 | C03 | C02 | 117.0° | 119.9° |
| C03 | C04 | C05 | 114.1° | 120.1° |
| C04 | C03 | C02 | 124.3° | 120.2° |
| C04 | C05 | C06 | 124.9° | 119.9° |
| C04 | C05 | H11 | 117.6° | 120.0° |
| C03 | C02 | C01 | 118.6° | 120.1° |
| C03 | C02 | H10 | 120.7° | 119.9° |
| C05 | C06 | C01 | 117.0° | 119.8° |
| C05 | C06 | C07 | 117.6° | 120.1° |
| C06 | C05 | H11 | 117.5° | 120.1° |
| C02 | C01 | C06 | 120.9° | 119.9° |
| C02 | C01 | H9 | 119.6° | 120.1° |
| C01 | C02 | H10 | 120.7° | 119.9° |
| C01 | C06 | C07 | 125.2° | 120.1° |
| C06 | C01 | H9 | 119.5° | 120.0° |
| C06 | C07 | N09 | 119.8° | 120.0° |
| C06 | C07 | O08 | 120.4° | 120.0° |
| C07 | N09 | C10 | 131.0° | 120.0° |
| N09 | C07 | O08 | 119.8° | 120.1° |
| C07 | N09 | H12 | 114.5° | 120.1° |
| N09 | C10 | C11 | 119.9° | 120.0° |
| N09 | C10 | C15 | 121.3° | 120.0° |
| C10 | N09 | H12 | 114.5° | 120.0° |
| C10 | C11 | C12 | 121.2° | 120.0° |
| C11 | C10 | C15 | 118.4° | 119.9° |
| C10 | C11 | H13 | 119.4° | 120.0° |
| C11 | C12 | F18 | 118.3° | 120.0° |
| C11 | C12 | C13 | 121.3° | 120.0° |
| C12 | C11 | H13 | 119.4° | 120.0° |
| F18 | C12 | C13 | 120.3° | 120.0° |
| C10 | C15 | C14 | 120.7° | 120.0° |
| C10 | C15 | H1 | 119.6° | 120.0° |
| C12 | C13 | C14 | 117.4° | 120.0° |
| C12 | C13 | F17 | 120.7° | 120.0° |
| C15 | C14 | C13 | 121.0° | 120.0° |
| C15 | C14 | F16 | 120.7° | 120.0° |
| C14 | C15 | H1 | 119.7° | 120.0° |
| C14 | C13 | F17 | 121.8° | 120.0° |
| C13 | C14 | F16 | 118.3° | 120.0° |
| H2 | C23 | H3 | 109.5° | 109.5° |
| H4 | C24 | H5 | 109.5° | 109.5° |
| H7 | C27 | H8 | 109.5° | 109.6° |
| H14 | C26 | H15 | 109.4° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C24 | C25 | H4 | 120.8° | 120.0° |
| C23 | C24 | C25 | H5 | 120.8° | 119.9° |
| C23 | C24 | C25 | O28 | 169.3° | 178.6° |
| C24 | C23 | N22 | H2 | 121.1° | 119.8° |
| C24 | C23 | N22 | H3 | 121.1° | 119.9° |
| C23 | C24 | C25 | C26 | 49.1° | 61.4° |
| C24 | C23 | N22 | S19 | 161.6° | 126.4° |
| C24 | C23 | N22 | C27 | 34.3° | 53.6° |
| C24 | C23 | H2 | H3 | 116.6° | 120.4° |
| C23 | C24 | H4 | H5 | 117.4° | 120.1° |
| C23 | C24 | C25 | H6 | 71.0° | 58.6° |
| C24 | C25 | O28 | C26 | 121.5° | 120.1° |
| C24 | C25 | O28 | H6 | 118.8° | 120.0° |
| C25 | C24 | C23 | N22 | 46.4° | 54.7° |
| C24 | C25 | C26 | H6 | 120.1° | 120.0° |
| C24 | C25 | C26 | C27 | 42.9° | 61.4° |
| C25 | C24 | C23 | H2 | 74.7° | 65.2° |
| C25 | C24 | C23 | H3 | 167.5° | 174.5° |
| C25 | C24 | H4 | H5 | 117.5° | 120.1° |
| C24 | C25 | C26 | H14 | 78.1° | 58.5° |
| C24 | C25 | C26 | H15 | 163.9° | 178.7° |
| C24 | C25 | O28 | H16 | 180.0° | 180.0° |
| O20 | S19 | N22 | C23 | 27.0° | 156.5° |
| O20 | S19 | N22 | O21 | 129.6° | 132.9° |
| O20 | S19 | N22 | C04 | 115.8° | 113.6° |
| O20 | S19 | N22 | C27 | 170.1° | 23.5° |
| O20 | S19 | O21 | C04 | 123.9° | 123.0° |
| O20 | S19 | C04 | C03 | 38.6° | 178.5° |
| O20 | S19 | C04 | C05 | 143.1° | 1.5° |
| O28 | C25 | C26 | H6 | 120.8° | 120.0° |
| O28 | C25 | C26 | C27 | 162.0° | 178.6° |
| O28 | C25 | C24 | H4 | 48.4° | 61.4° |
| O28 | C25 | C24 | H5 | 69.9° | 58.7° |
| O28 | C25 | C26 | H14 | 41.0° | 61.5° |
| O28 | C25 | C26 | H15 | 77.0° | 58.7° |
| C23 | N22 | S19 | C27 | 162.9° | 180.0° |
| C23 | N22 | S19 | O21 | 156.6° | 23.5° |
| C23 | N22 | S19 | C04 | 88.8° | 90.0° |
| C23 | N22 | C27 | C26 | 28.5° | 53.6° |
| N22 | C23 | H2 | H3 | 116.5° | 120.3° |
| N22 | C23 | C24 | H4 | 74.5° | 65.3° |
| N22 | C23 | C24 | H5 | 167.2° | 174.6° |
| C23 | N22 | C27 | H7 | 92.9° | 66.2° |
| C23 | N22 | C27 | H8 | 149.9° | 173.5° |
| C25 | C26 | C27 | N22 | 34.1° | 54.6° |
| C25 | C26 | C27 | H14 | 121.0° | 119.9° |
| C25 | C26 | C27 | H15 | 121.0° | 120.0° |
| C26 | C25 | C24 | H4 | 71.8° | 58.6° |
| C26 | C25 | C24 | H5 | 169.9° | 178.7° |
| C25 | C26 | C27 | H7 | 87.3° | 65.2° |
| C25 | C26 | C27 | H8 | 155.4° | 174.5° |
| C25 | C26 | H14 | H15 | 116.9° | 120.1° |
| C26 | C25 | O28 | H16 | 58.5° | 59.9° |
| N22 | S19 | O21 | C04 | 114.9° | 114.1° |
| S19 | N22 | C27 | C26 | 167.4° | 126.4° |
| N22 | S19 | C04 | C03 | 76.9° | 65.0° |
| N22 | S19 | C04 | C05 | 101.3° | 115.0° |
| S19 | N22 | C23 | H2 | 77.3° | 113.8° |
| S19 | N22 | C23 | H3 | 40.5° | 6.5° |
| S19 | N22 | C27 | H7 | 71.2° | 113.8° |
| S19 | N22 | C27 | H8 | 46.0° | 6.5° |
| C27 | N22 | S19 | O21 | 40.5° | 156.4° |
| C27 | N22 | S19 | C04 | 74.1° | 90.0° |
| N22 | C27 | C26 | H7 | 121.4° | 119.8° |
| N22 | C27 | C26 | H8 | 121.4° | 119.8° |
| C27 | N22 | C23 | H2 | 86.8° | 66.2° |
| C27 | N22 | C23 | H3 | 155.4° | 173.6° |
| N22 | C27 | H7 | H8 | 115.5° | 120.3° |
| N22 | C27 | C26 | H14 | 86.9° | 65.3° |
| N22 | C27 | C26 | H15 | 155.1° | 174.6° |
| O21 | S19 | C04 | C03 | 170.1° | 48.5° |
| O21 | S19 | C04 | C05 | 11.6° | 131.4° |
| S19 | C04 | C03 | F29 | 1.6° | 0.0° |
| S19 | C04 | C03 | C05 | 178.3° | 180.0° |
| S19 | C04 | C03 | C02 | 179.6° | 180.0° |
| S19 | C04 | C05 | C06 | 179.0° | 179.8° |
| S19 | C04 | C05 | H11 | 1.0° | 0.1° |
| C27 | C26 | C25 | H6 | 77.2° | 58.7° |
| C26 | C27 | H7 | H8 | 115.6° | 120.4° |
| C27 | C26 | H14 | H15 | 116.9° | 120.1° |
| F29 | C03 | C04 | C02 | 178.7° | 180.0° |
| F29 | C03 | C04 | C05 | 180.0° | 179.9° |
| F29 | C03 | C02 | C01 | 179.9° | 180.0° |
| F29 | C03 | C02 | H10 | 0.1° | 0.1° |
| C03 | C04 | C05 | C06 | 2.6° | 0.2° |
| C04 | C03 | C02 | C01 | 1.3° | 0.0° |
| C04 | C03 | C02 | H10 | 178.7° | 180.0° |
| C03 | C04 | C05 | H11 | 177.5° | 180.0° |
| C05 | C04 | C03 | C02 | 1.3° | 0.0° |
| C04 | C05 | C06 | H11 | 180.0° | 179.9° |
| C04 | C05 | C06 | C01 | 3.8° | 0.4° |
| C04 | C05 | C06 | C07 | 178.9° | 180.0° |
| C03 | C02 | C01 | H10 | 180.0° | 179.9° |
| C03 | C02 | C01 | C06 | 2.5° | 0.3° |
| C03 | C02 | C01 | H9 | 177.5° | 179.9° |
| C05 | C06 | C01 | C02 | 3.6° | 0.5° |
| C05 | C06 | C01 | C07 | 174.7° | 179.6° |
| C05 | C06 | C07 | N09 | 32.3° | 180.0° |
| C05 | C06 | C07 | O08 | 148.1° | 0.1° |
| C05 | C06 | C01 | H9 | 176.4° | 179.7° |
| C02 | C01 | C06 | H9 | 180.0° | 179.8° |
| C02 | C01 | C06 | C07 | 178.3° | 180.0° |
| C01 | C06 | C07 | N09 | 153.1° | 0.4° |
| C01 | C06 | C07 | O08 | 26.5° | 179.5° |
| C06 | C01 | C02 | H10 | 177.5° | 179.8° |
| C01 | C06 | C05 | H11 | 176.2° | 179.7° |
| C06 | C07 | N09 | O08 | 179.6° | 179.9° |
| C06 | C07 | N09 | C10 | 170.5° | 174.7° |
| C07 | C06 | C01 | H9 | 1.7° | 0.2° |
| C07 | C06 | C05 | H11 | 1.1° | 0.2° |
| C06 | C07 | N09 | H12 | 9.5° | 5.2° |
| C07 | N09 | C10 | H12 | 180.0° | 179.9° |
| C07 | N09 | C10 | C11 | 165.0° | 146.4° |
| C07 | N09 | C10 | C15 | 22.2° | 33.3° |
| C10 | N09 | C07 | O08 | 9.9° | 5.4° |
| N09 | C10 | C11 | C15 | 173.0° | 179.7° |
| N09 | C10 | C11 | C12 | 173.4° | 179.7° |
| N09 | C10 | C15 | C14 | 174.1° | 180.0° |
| N09 | C10 | C15 | H1 | 5.9° | 0.1° |
| N09 | C10 | C11 | H13 | 6.5° | 0.3° |
| O08 | C07 | N09 | H12 | 170.1° | 174.7° |
| C10 | C11 | C12 | H13 | 180.0° | 180.0° |
| C10 | C11 | C12 | F18 | 178.2° | 179.7° |
| C10 | C11 | C12 | C13 | 1.5° | 0.5° |
| C11 | C10 | C15 | C14 | 1.2° | 0.3° |
| C11 | C10 | C15 | H1 | 178.8° | 179.7° |
| C11 | C10 | N09 | H12 | 15.0° | 33.7° |
| C11 | C12 | F18 | C13 | 176.7° | 179.2° |
| C12 | C11 | C10 | C15 | 0.4° | 0.0° |
| C11 | C12 | C13 | C14 | 2.6° | 0.7° |
| C11 | C12 | C13 | F17 | 179.8° | 180.0° |
| F18 | C12 | C13 | C14 | 179.2° | 180.0° |
| F18 | C12 | C13 | F17 | 3.6° | 0.8° |
| F18 | C12 | C11 | H13 | 1.8° | 0.2° |
| C10 | C15 | C14 | H1 | 180.0° | 180.0° |
| C10 | C15 | C14 | C13 | 0.0° | 0.0° |
| C10 | C15 | C14 | F16 | 178.5° | 180.0° |
| C15 | C10 | N09 | H12 | 157.8° | 146.7° |
| C15 | C10 | C11 | H13 | 179.5° | 180.0° |
| C12 | C13 | C14 | C15 | 1.8° | 0.5° |
| C12 | C13 | C14 | F17 | 177.2° | 179.3° |
| C12 | C13 | C14 | F16 | 179.6° | 179.5° |
| C13 | C12 | C11 | H13 | 178.5° | 179.5° |
| C15 | C14 | C13 | F16 | 178.5° | 180.0° |
| C15 | C14 | C13 | F17 | 179.0° | 179.7° |
| C13 | C14 | C15 | H1 | 180.0° | 180.0° |
| F17 | C13 | C14 | F16 | 2.4° | 0.2° |
| F16 | C14 | C15 | H1 | 1.5° | 0.0° |
| H2 | C23 | C24 | H4 | 164.4° | 174.9° |
| H2 | C23 | C24 | H5 | 46.1° | 54.8° |
| H3 | C23 | C24 | H4 | 46.6° | 54.5° |
| H3 | C23 | C24 | H5 | 71.7° | 65.5° |
| H4 | C24 | C25 | H6 | 168.2° | 178.6° |
| H5 | C24 | C25 | H6 | 49.8° | 61.3° |
| H6 | C25 | C26 | H14 | 161.8° | 178.5° |
| H6 | C25 | C26 | H15 | 43.8° | 61.3° |
| H6 | C25 | O28 | H16 | 61.3° | 60.1° |
| H7 | C27 | C26 | H14 | 151.7° | 174.9° |
| H7 | C27 | C26 | H15 | 33.7° | 54.8° |
| H8 | C27 | C26 | H14 | 34.4° | 54.6° |
| H8 | C27 | C26 | H15 | 83.6° | 65.6° |
| H9 | C01 | C02 | H10 | 2.5° | 0.0° |






