KW9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C12 | doub | 1.22Å | 1.23Å | |
| C12 | N1 | sing | 1.34Å | 1.37Å | |
| C12 | C11 | sing | 1.42Å | 1.43Å | |
| N1 | C13 | sing | 1.38Å | 1.39Å | |
| C11 | C10 | doub | 1.37Å | 1.36Å | |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C18 | sing | 1.41Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C18 | sing | 1.47Å | 1.46Å | |
| C10 | C9 | sing | 1.48Å | 1.49Å | |
| C18 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | O2 | doub | 1.21Å | 1.23Å | |
| C9 | N | sing | 1.35Å | 1.33Å | |
| C15 | F | sing | 1.35Å | 1.37Å | |
| C15 | C16 | doub | 1.39Å | 1.37Å | Aromatic |
| N | C8 | sing | 1.46Å | 1.46Å | |
| C17 | C16 | sing | 1.37Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.53Å | 1.50Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | O1 | sing | 1.43Å | 1.44Å | |
| C6 | O1 | sing | 1.36Å | 1.37Å | |
| C6 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | O | sing | 1.36Å | 1.37Å | |
| O | C | sing | 1.43Å | 1.43Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| N | H12 | sing | 0.97Å | 1.00Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C12 | N1 | 120.2° | 119.2° |
| O3 | C12 | C11 | 123.8° | 119.2° |
| N1 | C12 | C11 | 115.9° | 121.7° |
| C12 | N1 | C13 | 124.4° | 121.2° |
| C12 | N1 | H1 | 117.8° | 119.4° |
| C12 | C11 | C10 | 122.9° | 120.1° |
| C12 | C11 | H11 | 118.6° | 120.0° |
| N1 | C13 | C14 | 120.6° | 120.9° |
| N1 | C13 | C18 | 119.4° | 119.7° |
| C13 | N1 | H1 | 117.8° | 119.4° |
| C11 | C10 | C18 | 119.7° | 118.4° |
| C11 | C10 | C9 | 119.3° | 120.9° |
| C10 | C11 | H11 | 118.6° | 120.0° |
| C14 | C13 | C18 | 119.9° | 119.4° |
| C13 | C14 | C15 | 118.4° | 119.8° |
| C13 | C14 | H9 | 120.8° | 120.1° |
| C13 | C18 | C10 | 117.5° | 119.0° |
| C13 | C18 | C17 | 119.1° | 120.0° |
| C14 | C15 | F | 117.9° | 119.7° |
| C14 | C15 | C16 | 123.5° | 120.6° |
| C15 | C14 | H9 | 120.8° | 120.1° |
| C18 | C10 | C9 | 120.7° | 120.8° |
| C10 | C18 | C17 | 123.3° | 121.1° |
| C10 | C9 | O2 | 121.2° | 120.1° |
| C10 | C9 | N | 116.6° | 120.0° |
| C18 | C17 | C16 | 120.8° | 119.8° |
| C18 | C17 | H8 | 119.6° | 120.1° |
| O2 | C9 | N | 122.1° | 120.0° |
| C9 | N | C8 | 121.9° | 120.0° |
| C9 | N | H12 | 119.0° | 120.0° |
| F | C15 | C16 | 118.5° | 119.7° |
| C15 | C16 | C17 | 118.3° | 120.5° |
| C15 | C16 | H10 | 120.9° | 119.7° |
| N | C8 | C7 | 112.5° | 109.5° |
| N | C8 | H6 | 108.8° | 109.5° |
| N | C8 | H7 | 108.7° | 109.5° |
| C8 | N | H12 | 119.1° | 120.0° |
| C16 | C17 | H8 | 119.6° | 120.1° |
| C17 | C16 | H10 | 120.9° | 119.7° |
| C5 | C4 | C3 | 120.5° | 120.1° |
| C4 | C5 | C6 | 119.6° | 120.0° |
| C5 | C4 | H2 | 119.8° | 119.9° |
| C4 | C5 | H3 | 120.2° | 120.0° |
| C4 | C3 | C2 | 120.5° | 120.2° |
| C3 | C4 | H2 | 119.7° | 119.9° |
| C4 | C3 | H16 | 119.7° | 119.9° |
| C5 | C6 | O1 | 125.1° | 120.1° |
| C5 | C6 | C1 | 119.8° | 119.8° |
| C6 | C5 | H3 | 120.2° | 120.0° |
| C8 | C7 | O1 | 107.6° | 109.4° |
| C8 | C7 | H4 | 109.9° | 109.5° |
| C8 | C7 | H5 | 109.9° | 109.5° |
| C7 | C8 | H6 | 108.7° | 109.4° |
| C7 | C8 | H7 | 108.7° | 109.5° |
| C3 | C2 | C1 | 119.5° | 119.9° |
| C2 | C3 | H16 | 119.7° | 119.9° |
| C3 | C2 | H17 | 120.2° | 120.0° |
| C7 | O1 | C6 | 119.1° | 117.0° |
| O1 | C7 | H4 | 109.9° | 109.4° |
| O1 | C7 | H5 | 109.9° | 109.5° |
| O1 | C6 | C1 | 115.0° | 120.1° |
| C6 | C1 | C2 | 119.9° | 119.9° |
| C6 | C1 | O | 115.0° | 120.1° |
| C2 | C1 | O | 125.0° | 120.0° |
| C1 | C2 | H17 | 120.2° | 120.0° |
| C1 | O | C | 118.0° | 117.0° |
| O | C | H13 | 109.5° | 109.4° |
| O | C | H14 | 109.5° | 109.4° |
| O | C | H15 | 109.5° | 109.5° |
| H4 | C7 | H5 | 109.5° | 109.4° |
| H6 | C8 | H7 | 109.5° | 109.4° |
| H13 | C | H14 | 109.5° | 109.5° |
| H13 | C | H15 | 109.4° | 109.5° |
| H14 | C | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C12 | N1 | C11 | 175.4° | 180.0° |
| O3 | C12 | N1 | C13 | 171.1° | 180.0° |
| O3 | C12 | C11 | C10 | 172.3° | 179.4° |
| O3 | C12 | N1 | H1 | 8.9° | 0.3° |
| O3 | C12 | C11 | H11 | 7.7° | 0.0° |
| C12 | N1 | C13 | H1 | 180.0° | 179.7° |
| N1 | C12 | C11 | C10 | 2.9° | 0.6° |
| C12 | N1 | C13 | C14 | 176.2° | 179.7° |
| C12 | N1 | C13 | C18 | 1.2° | 0.3° |
| N1 | C12 | C11 | H11 | 177.1° | 180.0° |
| C11 | C12 | N1 | C13 | 4.3° | 0.0° |
| C12 | C11 | C10 | H11 | 180.0° | 179.5° |
| C12 | C11 | C10 | C18 | 1.5° | 0.8° |
| C12 | C11 | C10 | C9 | 172.3° | 179.7° |
| C11 | C12 | N1 | H1 | 175.6° | 179.7° |
| N1 | C13 | C14 | C18 | 177.4° | 180.0° |
| N1 | C13 | C14 | C15 | 175.5° | 180.0° |
| N1 | C13 | C18 | C10 | 3.5° | 0.0° |
| N1 | C13 | C18 | C17 | 175.0° | 180.0° |
| N1 | C13 | C14 | H9 | 4.5° | 0.0° |
| C11 | C10 | C18 | C13 | 4.8° | 0.6° |
| C11 | C10 | C18 | C9 | 173.8° | 179.4° |
| C11 | C10 | C18 | C17 | 173.6° | 179.5° |
| C11 | C10 | C9 | O2 | 105.6° | 173.8° |
| C11 | C10 | C9 | N | 77.3° | 6.1° |
| C13 | C14 | C15 | H9 | 180.0° | 180.0° |
| C14 | C13 | C18 | C10 | 179.1° | 180.0° |
| C14 | C13 | C18 | C17 | 2.5° | 0.0° |
| C13 | C14 | C15 | F | 177.9° | 180.0° |
| C13 | C14 | C15 | C16 | 0.4° | 0.0° |
| C14 | C13 | N1 | H1 | 3.8° | 0.0° |
| C18 | C13 | C14 | C15 | 1.9° | 0.0° |
| C13 | C18 | C10 | C17 | 178.4° | 180.0° |
| C13 | C18 | C10 | C9 | 169.0° | 180.0° |
| C13 | C18 | C17 | C16 | 1.5° | 0.0° |
| C18 | C13 | N1 | H1 | 178.8° | 180.0° |
| C13 | C18 | C17 | H8 | 178.5° | 179.9° |
| C18 | C13 | C14 | H9 | 178.1° | 180.0° |
| C14 | C15 | F | C16 | 178.4° | 180.0° |
| C14 | C15 | C16 | C17 | 0.6° | 0.0° |
| C14 | C15 | C16 | H10 | 179.5° | 180.0° |
| C18 | C10 | C9 | O2 | 68.2° | 6.8° |
| C18 | C10 | C9 | N | 109.0° | 173.3° |
| C10 | C18 | C17 | C16 | 179.9° | 180.0° |
| C10 | C18 | C17 | H8 | 0.2° | 0.0° |
| C18 | C10 | C11 | H11 | 178.4° | 179.7° |
| C9 | C10 | C18 | C17 | 12.6° | 0.0° |
| C10 | C9 | O2 | N | 177.0° | 180.0° |
| C10 | C9 | N | C8 | 166.5° | 175.0° |
| C9 | C10 | C11 | H11 | 7.7° | 0.3° |
| C10 | C9 | N | H12 | 13.5° | 5.1° |
| C18 | C17 | C16 | C15 | 0.0° | 0.0° |
| C18 | C17 | C16 | H8 | 180.0° | 180.0° |
| C18 | C17 | C16 | H10 | 179.9° | 180.0° |
| O2 | C9 | N | C8 | 10.6° | 5.1° |
| O2 | C9 | N | H12 | 169.4° | 174.9° |
| C9 | N | C8 | H12 | 180.0° | 180.0° |
| C9 | N | C8 | C7 | 161.7° | 180.0° |
| C9 | N | C8 | H6 | 77.9° | 60.0° |
| C9 | N | C8 | H7 | 41.2° | 60.0° |
| F | C15 | C16 | C17 | 178.8° | 180.0° |
| F | C15 | C14 | H9 | 2.1° | 0.0° |
| F | C15 | C16 | H10 | 1.2° | 0.0° |
| C15 | C16 | C17 | H10 | 180.0° | 180.0° |
| C15 | C16 | C17 | H8 | 180.0° | 180.0° |
| C16 | C15 | C14 | H9 | 179.6° | 180.0° |
| N | C8 | C7 | H6 | 120.5° | 120.0° |
| N | C8 | C7 | H7 | 120.5° | 120.1° |
| N | C8 | C7 | O1 | 52.0° | 65.1° |
| N | C8 | C7 | H4 | 171.8° | 175.0° |
| N | C8 | C7 | H5 | 67.7° | 55.0° |
| N | C8 | H6 | H7 | 118.7° | 120.0° |
| C5 | C4 | C3 | H2 | 180.0° | 179.7° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.4° | 0.0° |
| C4 | C5 | C6 | O1 | 175.2° | 180.0° |
| C4 | C5 | C6 | C1 | 1.1° | 0.1° |
| C5 | C4 | C3 | H16 | 179.6° | 180.0° |
| C3 | C4 | C5 | C6 | 1.3° | 0.0° |
| C4 | C3 | C2 | H16 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.5° | 0.0° |
| C3 | C4 | C5 | H3 | 178.8° | 180.0° |
| C4 | C3 | C2 | H17 | 179.4° | 180.0° |
| C5 | C6 | O1 | C7 | 7.9° | 0.0° |
| C5 | C6 | O1 | C1 | 176.4° | 179.9° |
| C5 | C6 | C1 | C2 | 0.1° | 0.1° |
| C5 | C6 | C1 | O | 177.6° | 180.0° |
| C6 | C5 | C4 | H2 | 178.7° | 179.7° |
| C8 | C7 | O1 | H4 | 119.7° | 120.0° |
| C8 | C7 | O1 | H5 | 119.7° | 120.0° |
| C8 | C7 | O1 | C6 | 163.1° | 180.0° |
| C8 | C7 | H4 | H5 | 120.8° | 120.1° |
| C7 | C8 | H6 | H7 | 118.6° | 120.0° |
| C7 | C8 | N | H12 | 18.3° | 0.1° |
| C3 | C2 | C1 | C6 | 0.7° | 0.0° |
| C3 | C2 | C1 | H17 | 180.0° | 180.0° |
| C3 | C2 | C1 | O | 176.5° | 180.0° |
| C2 | C3 | C4 | H2 | 179.6° | 179.7° |
| C7 | O1 | C6 | C1 | 175.7° | 180.0° |
| O1 | C7 | H4 | H5 | 120.9° | 120.0° |
| O1 | C7 | C8 | H6 | 68.4° | 175.0° |
| O1 | C7 | C8 | H7 | 172.5° | 55.1° |
| O1 | C6 | C1 | C2 | 176.6° | 180.0° |
| O1 | C6 | C1 | O | 0.9° | 0.1° |
| O1 | C6 | C5 | H3 | 4.8° | 0.0° |
| C6 | O1 | C7 | H4 | 77.2° | 60.0° |
| C6 | O1 | C7 | H5 | 43.4° | 59.9° |
| C6 | C1 | C2 | O | 177.2° | 180.0° |
| C6 | C1 | O | C | 176.9° | 180.0° |
| C1 | C6 | C5 | H3 | 179.0° | 180.0° |
| C6 | C1 | C2 | H17 | 179.2° | 180.0° |
| C2 | C1 | O | C | 0.4° | 0.0° |
| C1 | C2 | C3 | H16 | 179.4° | 180.0° |
| C1 | O | C | H13 | 180.0° | 180.0° |
| C1 | O | C | H14 | 60.0° | 60.0° |
| C1 | O | C | H15 | 60.0° | 60.0° |
| O | C1 | C2 | H17 | 3.5° | 0.0° |
| O | C | H13 | H14 | 120.0° | 119.9° |
| O | C | H13 | H15 | 120.0° | 120.0° |
| O | C | H14 | H15 | 120.0° | 120.0° |
| H2 | C4 | C5 | H3 | 1.2° | 0.3° |
| H2 | C4 | C3 | H16 | 0.4° | 0.3° |
| H4 | C7 | C8 | H6 | 51.3° | 55.0° |
| H4 | C7 | C8 | H7 | 67.8° | 64.9° |
| H5 | C7 | C8 | H6 | 171.9° | 65.0° |
| H5 | C7 | C8 | H7 | 52.8° | 175.1° |
| H6 | C8 | N | H12 | 102.1° | 120.0° |
| H7 | C8 | N | H12 | 138.8° | 120.0° |
| H8 | C17 | C16 | H10 | 0.1° | 0.0° |
| H13 | C | H14 | H15 | 120.0° | 120.0° |
| H16 | C3 | C2 | H17 | 0.6° | 0.0° |
