KK1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | O21 | sing | 1.43Å | 1.47Å | |
| O21 | C20 | sing | 1.36Å | 1.38Å | |
| C20 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
| C20 | C23 | sing | 1.39Å | 1.41Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.46Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.44Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.42Å | Aromatic |
| C24 | C17 | sing | 1.39Å | 1.42Å | Aromatic |
| C17 | C12 | sing | 1.48Å | 1.61Å | |
| C12 | N13 | doub | 1.33Å | 1.36Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.45Å | Aromatic |
| N13 | C14 | sing | 1.32Å | 1.37Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.47Å | Aromatic |
| C14 | N15 | sing | 1.38Å | 1.43Å | |
| C14 | N16 | doub | 1.33Å | 1.40Å | Aromatic |
| C10 | N16 | sing | 1.33Å | 1.39Å | Aromatic |
| C10 | N09 | sing | 1.39Å | 1.45Å | |
| N09 | C08 | sing | 1.46Å | 1.53Å | |
| C08 | C07 | sing | 1.53Å | 1.62Å | |
| C07 | C06 | sing | 1.53Å | 1.61Å | |
| C06 | C05 | sing | 1.53Å | 1.59Å | |
| C05 | C04 | sing | 1.53Å | 1.59Å | |
| C04 | C03 | sing | 1.53Å | 1.57Å | |
| C03 | C02 | sing | 1.53Å | 1.55Å | |
| C02 | C01 | sing | 1.53Å | 1.55Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C05 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H12 | sing | 1.09Å | 1.10Å | |
| C06 | H13 | sing | 1.09Å | 1.10Å | |
| C07 | H14 | sing | 1.09Å | 1.10Å | |
| C07 | H15 | sing | 1.09Å | 1.10Å | |
| C08 | H16 | sing | 1.09Å | 1.10Å | |
| C08 | H17 | sing | 1.09Å | 1.10Å | |
| N09 | H18 | sing | 0.97Å | 1.00Å | |
| C11 | H19 | sing | 1.08Å | 1.08Å | |
| N15 | H20 | sing | 0.97Å | 1.00Å | |
| N15 | H21 | sing | 0.97Å | 1.00Å | |
| C18 | H22 | sing | 1.08Å | 1.08Å | |
| C19 | H23 | sing | 1.08Å | 1.08Å | |
| C22 | H24 | sing | 1.09Å | 1.10Å | |
| C22 | H25 | sing | 1.09Å | 1.10Å | |
| C22 | H26 | sing | 1.09Å | 1.10Å | |
| C23 | H27 | sing | 1.08Å | 1.08Å | |
| C24 | H28 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | O21 | C20 | 117.4° | 117.0° |
| O21 | C22 | H24 | 109.5° | 109.5° |
| O21 | C22 | H25 | 109.5° | 109.5° |
| O21 | C22 | H26 | 109.5° | 109.5° |
| O21 | C20 | C19 | 121.2° | 119.9° |
| O21 | C20 | C23 | 121.9° | 119.9° |
| C19 | C20 | C23 | 116.9° | 120.1° |
| C20 | C19 | C18 | 120.8° | 120.1° |
| C20 | C19 | H23 | 119.6° | 120.0° |
| C20 | C23 | C24 | 120.5° | 120.1° |
| C20 | C23 | H27 | 119.7° | 120.0° |
| C19 | C18 | C17 | 123.9° | 119.9° |
| C19 | C18 | H22 | 118.0° | 120.0° |
| C18 | C19 | H23 | 119.6° | 119.9° |
| C23 | C24 | C17 | 125.4° | 119.9° |
| C24 | C23 | H27 | 119.7° | 119.9° |
| C23 | C24 | H28 | 117.3° | 120.1° |
| C18 | C17 | C24 | 112.3° | 119.9° |
| C18 | C17 | C12 | 123.0° | 120.1° |
| C17 | C18 | H22 | 118.0° | 120.1° |
| C24 | C17 | C12 | 124.6° | 120.1° |
| C17 | C24 | H28 | 117.3° | 120.0° |
| C17 | C12 | N13 | 114.3° | 120.5° |
| C17 | C12 | C11 | 126.2° | 120.5° |
| N13 | C12 | C11 | 119.4° | 119.1° |
| C12 | N13 | C14 | 120.4° | 120.8° |
| C12 | C11 | C10 | 117.7° | 118.4° |
| C12 | C11 | H19 | 121.1° | 120.8° |
| N13 | C14 | N15 | 118.5° | 119.1° |
| N13 | C14 | N16 | 125.1° | 121.7° |
| C11 | C10 | N16 | 120.8° | 119.1° |
| C11 | C10 | N09 | 120.7° | 120.4° |
| C10 | C11 | H19 | 121.1° | 120.8° |
| N15 | C14 | N16 | 116.4° | 119.1° |
| C14 | N15 | H20 | 109.5° | 120.0° |
| C14 | N15 | H21 | 109.4° | 120.0° |
| C14 | N16 | C10 | 116.5° | 120.9° |
| N16 | C10 | N09 | 118.5° | 120.4° |
| C10 | N09 | C08 | 125.1° | 120.0° |
| C10 | N09 | H18 | 105.4° | 120.0° |
| N09 | C08 | C07 | 116.8° | 109.5° |
| N09 | C08 | H16 | 107.6° | 109.5° |
| N09 | C08 | H17 | 107.6° | 109.4° |
| C08 | N09 | H18 | 105.4° | 120.0° |
| C08 | C07 | C06 | 114.7° | 109.5° |
| C08 | C07 | H14 | 108.2° | 109.5° |
| C08 | C07 | H15 | 108.1° | 109.4° |
| C07 | C08 | H16 | 107.6° | 109.5° |
| C07 | C08 | H17 | 107.6° | 109.5° |
| C07 | C06 | C05 | 117.9° | 109.5° |
| C07 | C06 | H12 | 107.3° | 109.5° |
| C07 | C06 | H13 | 107.3° | 109.5° |
| C06 | C07 | H14 | 108.1° | 109.5° |
| C06 | C07 | H15 | 108.1° | 109.5° |
| C06 | C05 | C04 | 113.9° | 109.5° |
| C06 | C05 | H10 | 108.3° | 109.4° |
| C06 | C05 | H11 | 108.4° | 109.5° |
| C05 | C06 | H12 | 107.3° | 109.4° |
| C05 | C06 | H13 | 107.3° | 109.5° |
| C05 | C04 | C03 | 113.6° | 109.5° |
| C05 | C04 | H8 | 108.4° | 109.5° |
| C05 | C04 | H9 | 108.5° | 109.5° |
| C04 | C05 | H10 | 108.3° | 109.5° |
| C04 | C05 | H11 | 108.3° | 109.5° |
| C04 | C03 | C02 | 113.3° | 109.5° |
| C04 | C03 | H6 | 108.5° | 109.4° |
| C04 | C03 | H7 | 108.5° | 109.5° |
| C03 | C04 | H8 | 108.5° | 109.5° |
| C03 | C04 | H9 | 108.4° | 109.5° |
| C03 | C02 | C01 | 113.1° | 109.5° |
| C03 | C02 | H4 | 108.6° | 109.5° |
| C03 | C02 | H5 | 108.5° | 109.5° |
| C02 | C03 | H6 | 108.5° | 109.4° |
| C02 | C03 | H7 | 108.5° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.4° |
| C02 | C01 | H2 | 109.4° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C01 | C02 | H4 | 108.5° | 109.5° |
| C01 | C02 | H5 | 108.5° | 109.4° |
| H1 | C01 | H2 | 109.4° | 109.4° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C02 | H5 | 109.5° | 109.4° |
| H6 | C03 | H7 | 109.5° | 109.5° |
| H8 | C04 | H9 | 109.4° | 109.4° |
| H10 | C05 | H11 | 109.5° | 109.5° |
| H12 | C06 | H13 | 109.5° | 109.4° |
| H14 | C07 | H15 | 109.5° | 109.5° |
| H16 | C08 | H17 | 109.5° | 109.5° |
| H20 | N15 | H21 | 109.5° | 120.0° |
| H24 | C22 | H25 | 109.5° | 109.5° |
| H24 | C22 | H26 | 109.4° | 109.5° |
| H25 | C22 | H26 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | O21 | C20 | C19 | 166.1° | 180.0° |
| C22 | O21 | C20 | C23 | 13.7° | 0.1° |
| O21 | C22 | H24 | H25 | 120.0° | 120.0° |
| O21 | C22 | H24 | H26 | 120.0° | 120.0° |
| O21 | C22 | H25 | H26 | 120.0° | 120.0° |
| O21 | C20 | C19 | C23 | 179.8° | 179.9° |
| O21 | C20 | C19 | C18 | 179.7° | 180.0° |
| O21 | C20 | C23 | C24 | 179.6° | 179.8° |
| O21 | C20 | C19 | H23 | 0.3° | 0.0° |
| C20 | O21 | C22 | H24 | 180.0° | 60.0° |
| C20 | O21 | C22 | H25 | 60.0° | 180.0° |
| C20 | O21 | C22 | H26 | 60.0° | 60.0° |
| O21 | C20 | C23 | H27 | 0.4° | 0.1° |
| C20 | C19 | C18 | H23 | 180.0° | 180.0° |
| C19 | C20 | C23 | C24 | 0.6° | 0.1° |
| C20 | C19 | C18 | C17 | 0.5° | 0.0° |
| C20 | C19 | C18 | H22 | 179.6° | 180.0° |
| C19 | C20 | C23 | H27 | 179.4° | 180.0° |
| C23 | C20 | C19 | C18 | 0.5° | 0.0° |
| C20 | C23 | C24 | H27 | 180.0° | 179.9° |
| C20 | C23 | C24 | C17 | 0.3° | 0.4° |
| C23 | C20 | C19 | H23 | 179.5° | 179.9° |
| C20 | C23 | C24 | H28 | 179.7° | 180.0° |
| C19 | C18 | C17 | H22 | 180.0° | 179.9° |
| C19 | C18 | C17 | C24 | 1.2° | 0.3° |
| C19 | C18 | C17 | C12 | 178.3° | 180.0° |
| C23 | C24 | C17 | C18 | 1.2° | 0.5° |
| C23 | C24 | C17 | H28 | 180.0° | 179.6° |
| C23 | C24 | C17 | C12 | 178.2° | 179.8° |
| C18 | C17 | C24 | C12 | 177.0° | 179.7° |
| C18 | C17 | C12 | N13 | 130.9° | 0.0° |
| C18 | C17 | C12 | C11 | 49.7° | 180.0° |
| C17 | C18 | C19 | H23 | 179.6° | 180.0° |
| C18 | C17 | C24 | H28 | 178.8° | 179.9° |
| C24 | C17 | C12 | N13 | 45.9° | 179.7° |
| C24 | C17 | C12 | C11 | 133.6° | 0.3° |
| C24 | C17 | C18 | H22 | 178.8° | 179.7° |
| C17 | C24 | C23 | H27 | 179.7° | 179.7° |
| C17 | C12 | N13 | C11 | 179.5° | 180.0° |
| C17 | C12 | N13 | C14 | 180.0° | 180.0° |
| C17 | C12 | C11 | C10 | 179.5° | 180.0° |
| C17 | C12 | C11 | H19 | 0.5° | 0.0° |
| C12 | C17 | C18 | H22 | 1.7° | 0.1° |
| C12 | C17 | C24 | H28 | 1.8° | 0.2° |
| N13 | C12 | C11 | C10 | 0.1° | 0.0° |
| C12 | N13 | C14 | N15 | 179.7° | 180.0° |
| C12 | N13 | C14 | N16 | 0.8° | 0.0° |
| N13 | C12 | C11 | H19 | 179.9° | 180.0° |
| C11 | C12 | N13 | C14 | 0.5° | 0.0° |
| C12 | C11 | C10 | H19 | 180.0° | 180.0° |
| C12 | C11 | C10 | N16 | 0.0° | 0.0° |
| C12 | C11 | C10 | N09 | 178.9° | 179.7° |
| N13 | C14 | N15 | N16 | 179.5° | 180.0° |
| N13 | C14 | N16 | C10 | 0.6° | 0.0° |
| N13 | C14 | N15 | H20 | 0.0° | 0.1° |
| N13 | C14 | N15 | H21 | 120.0° | 180.0° |
| C11 | C10 | N16 | C14 | 0.2° | 0.0° |
| C11 | C10 | N16 | N09 | 178.9° | 179.7° |
| C11 | C10 | N09 | C08 | 124.2° | 0.3° |
| C11 | C10 | N09 | H18 | 2.0° | 179.7° |
| N15 | C14 | N16 | C10 | 179.9° | 180.0° |
| C14 | N15 | H20 | H21 | 120.0° | 179.9° |
| C14 | N16 | C10 | N09 | 178.7° | 179.7° |
| N16 | C14 | N15 | H20 | 179.6° | 180.0° |
| N16 | C14 | N15 | H21 | 59.5° | 0.1° |
| N16 | C10 | N09 | C08 | 56.9° | 180.0° |
| N16 | C10 | N09 | H18 | 179.1° | 0.0° |
| N16 | C10 | C11 | H19 | 180.0° | 180.0° |
| C10 | N09 | C08 | H18 | 122.1° | 179.9° |
| C10 | N09 | C08 | C07 | 84.7° | 180.0° |
| C10 | N09 | C08 | H16 | 36.3° | 60.0° |
| C10 | N09 | C08 | H17 | 154.2° | 60.0° |
| N09 | C10 | C11 | H19 | 1.1° | 0.3° |
| N09 | C08 | C07 | H16 | 121.1° | 120.0° |
| N09 | C08 | C07 | H17 | 121.0° | 119.9° |
| N09 | C08 | C07 | C06 | 173.5° | 180.0° |
| N09 | C08 | C07 | H14 | 52.8° | 60.0° |
| N09 | C08 | C07 | H15 | 65.7° | 60.0° |
| N09 | C08 | H16 | H17 | 116.6° | 119.9° |
| C08 | C07 | C06 | H14 | 120.8° | 120.0° |
| C08 | C07 | C06 | H15 | 120.7° | 120.0° |
| C08 | C07 | C06 | C05 | 138.2° | 180.0° |
| C08 | C07 | C06 | H12 | 17.1° | 60.0° |
| C08 | C07 | C06 | H13 | 100.6° | 59.9° |
| C08 | C07 | H14 | H15 | 117.6° | 120.0° |
| C07 | C08 | H16 | H17 | 116.7° | 120.0° |
| C07 | C08 | N09 | H18 | 153.2° | 0.1° |
| C07 | C06 | C05 | H12 | 121.2° | 119.9° |
| C07 | C06 | C05 | H13 | 121.2° | 120.1° |
| C07 | C06 | C05 | C04 | 159.0° | 180.0° |
| C07 | C06 | C05 | H10 | 38.4° | 60.1° |
| C07 | C06 | C05 | H11 | 80.3° | 60.0° |
| C07 | C06 | H12 | H13 | 116.2° | 120.0° |
| C06 | C07 | H14 | H15 | 117.6° | 120.0° |
| C06 | C07 | C08 | H16 | 65.4° | 60.0° |
| C06 | C07 | C08 | H17 | 52.5° | 60.0° |
| C06 | C05 | C04 | H10 | 120.7° | 119.9° |
| C06 | C05 | C04 | H11 | 120.7° | 120.0° |
| C06 | C05 | C04 | C03 | 51.3° | 180.0° |
| C06 | C05 | C04 | H8 | 172.0° | 60.0° |
| C06 | C05 | C04 | H9 | 69.3° | 59.9° |
| C06 | C05 | H10 | H11 | 118.0° | 120.0° |
| C05 | C06 | H12 | H13 | 116.2° | 120.0° |
| C05 | C06 | C07 | H14 | 101.0° | 60.0° |
| C05 | C06 | C07 | H15 | 17.5° | 60.0° |
| C05 | C04 | C03 | H8 | 120.6° | 120.0° |
| C05 | C04 | C03 | H9 | 120.6° | 120.1° |
| C05 | C04 | C03 | C02 | 134.5° | 180.0° |
| C05 | C04 | C03 | H6 | 104.9° | 60.1° |
| C05 | C04 | C03 | H7 | 13.9° | 60.0° |
| C05 | C04 | H8 | H9 | 118.1° | 120.0° |
| C04 | C05 | H10 | H11 | 118.0° | 120.0° |
| C04 | C05 | C06 | H12 | 79.7° | 60.1° |
| C04 | C05 | C06 | H13 | 37.8° | 59.9° |
| C04 | C03 | C02 | H6 | 120.6° | 119.9° |
| C04 | C03 | C02 | H7 | 120.6° | 120.0° |
| C04 | C03 | C02 | C01 | 171.5° | 180.0° |
| C04 | C03 | C02 | H4 | 50.9° | 60.0° |
| C04 | C03 | C02 | H5 | 68.0° | 60.0° |
| C04 | C03 | H6 | H7 | 118.2° | 120.0° |
| C03 | C04 | H8 | H9 | 118.1° | 120.0° |
| C03 | C04 | C05 | H10 | 69.3° | 60.1° |
| C03 | C04 | C05 | H11 | 172.0° | 60.0° |
| C03 | C02 | C01 | H4 | 120.5° | 120.0° |
| C03 | C02 | C01 | H5 | 120.5° | 120.1° |
| C03 | C02 | C01 | H1 | 180.0° | 59.9° |
| C03 | C02 | C01 | H2 | 60.0° | 60.0° |
| C03 | C02 | C01 | H3 | 60.0° | 180.0° |
| C03 | C02 | H4 | H5 | 118.3° | 120.1° |
| C02 | C03 | H6 | H7 | 118.3° | 120.0° |
| C02 | C03 | C04 | H8 | 13.9° | 60.0° |
| C02 | C03 | C04 | H9 | 104.8° | 59.9° |
| C02 | C01 | H1 | H2 | 120.0° | 119.9° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.1° |
| C01 | C02 | H4 | H5 | 118.3° | 119.9° |
| C01 | C02 | C03 | H6 | 67.9° | 60.0° |
| C01 | C02 | C03 | H7 | 50.9° | 60.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | C02 | H4 | 59.5° | 60.1° |
| H1 | C01 | C02 | H5 | 59.4° | 180.0° |
| H2 | C01 | C02 | H4 | 179.4° | 180.0° |
| H2 | C01 | C02 | H5 | 60.5° | 60.1° |
| H3 | C01 | C02 | H4 | 60.5° | 60.0° |
| H3 | C01 | C02 | H5 | 179.5° | 60.0° |
| H4 | C02 | C03 | H6 | 171.5° | 179.9° |
| H4 | C02 | C03 | H7 | 69.6° | 60.0° |
| H5 | C02 | C03 | H6 | 52.6° | 59.9° |
| H5 | C02 | C03 | H7 | 171.4° | 180.0° |
| H6 | C03 | C04 | H8 | 134.5° | 179.9° |
| H6 | C03 | C04 | H9 | 15.8° | 60.0° |
| H7 | C03 | C04 | H8 | 106.7° | 60.0° |
| H7 | C03 | C04 | H9 | 134.6° | 180.0° |
| H8 | C04 | C05 | H10 | 51.3° | 180.0° |
| H8 | C04 | C05 | H11 | 67.4° | 60.0° |
| H9 | C04 | C05 | H10 | 170.0° | 60.0° |
| H9 | C04 | C05 | H11 | 51.4° | 180.0° |
| H10 | C05 | C06 | H12 | 159.6° | 180.0° |
| H10 | C05 | C06 | H13 | 82.8° | 60.0° |
| H11 | C05 | C06 | H12 | 40.9° | 60.0° |
| H11 | C05 | C06 | H13 | 158.5° | 180.0° |
| H12 | C06 | C07 | H14 | 137.8° | 180.0° |
| H12 | C06 | C07 | H15 | 103.7° | 59.9° |
| H13 | C06 | C07 | H14 | 20.2° | 60.1° |
| H13 | C06 | C07 | H15 | 138.7° | 179.9° |
| H14 | C07 | C08 | H16 | 173.9° | 180.0° |
| H14 | C07 | C08 | H17 | 68.2° | 60.0° |
| H15 | C07 | C08 | H16 | 55.4° | 60.0° |
| H15 | C07 | C08 | H17 | 173.3° | 180.0° |
| H16 | C08 | N09 | H18 | 85.8° | 120.0° |
| H17 | C08 | N09 | H18 | 32.1° | 120.1° |
| H22 | C18 | C19 | H23 | 0.4° | 0.0° |
| H24 | C22 | H25 | H26 | 120.0° | 120.0° |
| H27 | C23 | C24 | H28 | 0.3° | 0.1° |
