KW6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.36Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.36Å | 1.36Å | Aromatic |
| C14 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.42Å | 1.41Å | Aromatic |
| C9 | N3 | sing | 1.34Å | 1.37Å | Aromatic |
| C10 | C15 | sing | 1.41Å | 1.41Å | Aromatic |
| N3 | C8 | doub | 1.31Å | 1.32Å | Aromatic |
| C15 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.41Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.43Å | 1.43Å | |
| N | C | sing | 1.38Å | 1.32Å | |
| C6 | C5 | trip | 1.17Å | 1.20Å | |
| C | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| C | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| N1 | C1 | sing | 1.32Å | 1.33Å | Aromatic |
| C5 | C4 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.47Å | 1.43Å | Aromatic |
| C3 | C2 | doub | 1.41Å | 1.40Å | Aromatic |
| C4 | C16 | doub | 1.36Å | 1.37Å | Aromatic |
| C1 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| C2 | N2 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C16 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| N4 | C17 | sing | 1.46Å | 1.45Å | |
| O | C18 | sing | 1.43Å | 1.42Å | |
| C18 | C17 | sing | 1.54Å | 1.51Å | |
| C18 | C19 | sing | 1.55Å | 1.53Å | |
| C17 | O2 | sing | 1.44Å | 1.41Å | |
| O2 | C20 | sing | 1.44Å | 1.44Å | |
| C19 | O1 | sing | 1.43Å | 1.42Å | |
| C19 | C20 | sing | 1.54Å | 1.54Å | |
| C20 | C21 | sing | 1.53Å | 1.51Å | |
| O3 | C21 | sing | 1.43Å | 1.42Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| N | H12 | sing | 0.97Å | 1.00Å | |
| O | H13 | sing | 0.97Å | 0.95Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| O1 | H18 | sing | 0.97Å | 0.95Å | |
| O3 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C14 | 120.7° | 121.1° |
| C13 | C12 | C11 | 120.6° | 120.9° |
| C13 | C12 | H2 | 119.7° | 119.6° |
| C12 | C13 | H14 | 119.7° | 119.5° |
| C13 | C14 | C9 | 120.3° | 119.8° |
| C13 | C14 | H4 | 119.9° | 120.1° |
| C14 | C13 | H14 | 119.6° | 119.4° |
| C12 | C11 | C10 | 120.6° | 119.6° |
| C11 | C12 | H2 | 119.7° | 119.5° |
| C12 | C11 | H3 | 119.7° | 120.2° |
| C14 | C9 | C10 | 119.1° | 119.0° |
| C14 | C9 | N3 | 118.8° | 120.8° |
| C9 | C14 | H4 | 119.9° | 120.1° |
| C11 | C10 | C9 | 118.8° | 119.6° |
| C11 | C10 | C15 | 123.6° | 121.2° |
| C10 | C11 | H3 | 119.7° | 120.2° |
| C10 | C9 | N3 | 122.1° | 120.2° |
| C9 | C10 | C15 | 117.6° | 119.1° |
| C9 | N3 | C8 | 117.7° | 121.8° |
| C10 | C15 | C7 | 120.2° | 118.0° |
| C10 | C15 | H5 | 119.9° | 121.0° |
| N3 | C8 | C7 | 124.8° | 121.5° |
| N3 | C8 | H1 | 117.6° | 119.3° |
| C15 | C7 | C8 | 117.6° | 119.4° |
| C15 | C7 | C6 | 121.5° | 120.3° |
| C7 | C15 | H5 | 119.9° | 121.0° |
| C8 | C7 | C6 | 120.8° | 120.3° |
| C7 | C8 | H1 | 117.6° | 119.2° |
| C7 | C6 | C5 | 175.2° | 179.9° |
| N | C | N1 | 118.1° | 120.8° |
| N | C | C3 | 123.3° | 120.8° |
| C | N | H11 | 109.5° | 120.0° |
| C | N | H12 | 109.4° | 120.0° |
| C6 | C5 | C4 | 174.7° | 179.9° |
| N1 | C | C3 | 118.6° | 118.4° |
| C | N1 | C1 | 118.7° | 120.9° |
| C | C3 | C4 | 137.7° | 135.1° |
| C | C3 | C2 | 115.9° | 118.8° |
| N1 | C1 | N2 | 128.7° | 122.7° |
| N1 | C1 | H10 | 115.6° | 118.6° |
| C5 | C4 | C3 | 129.0° | 126.8° |
| C5 | C4 | C16 | 123.8° | 126.8° |
| C4 | C3 | C2 | 106.4° | 106.1° |
| C3 | C4 | C16 | 106.9° | 106.4° |
| C3 | C2 | N2 | 126.0° | 118.5° |
| C3 | C2 | N4 | 108.5° | 107.5° |
| C4 | C16 | N4 | 109.9° | 109.6° |
| C4 | C16 | H15 | 125.0° | 125.2° |
| C1 | N2 | C2 | 112.2° | 120.7° |
| N2 | C1 | H10 | 115.7° | 118.6° |
| N2 | C2 | N4 | 125.5° | 134.0° |
| C2 | N4 | C16 | 108.3° | 110.4° |
| C2 | N4 | C17 | 126.1° | 124.8° |
| C16 | N4 | C17 | 125.3° | 124.8° |
| N4 | C16 | H15 | 125.1° | 125.2° |
| N4 | C17 | C18 | 112.5° | 110.5° |
| N4 | C17 | O2 | 108.8° | 110.4° |
| N4 | C17 | H6 | 110.1° | 110.3° |
| O | C18 | C17 | 107.9° | 110.5° |
| O | C18 | C19 | 112.8° | 110.5° |
| C18 | O | H13 | 109.5° | 114.0° |
| O | C18 | H16 | 112.4° | 110.5° |
| C17 | C18 | C19 | 101.5° | 104.1° |
| C18 | C17 | O2 | 105.2° | 104.8° |
| C18 | C17 | H6 | 109.3° | 110.4° |
| C17 | C18 | H16 | 110.9° | 110.5° |
| C18 | C19 | O1 | 108.7° | 110.5° |
| C18 | C19 | C20 | 103.9° | 104.1° |
| C19 | C18 | H16 | 110.8° | 110.6° |
| C18 | C19 | H17 | 110.2° | 110.5° |
| C17 | O2 | C20 | 107.8° | 105.3° |
| O2 | C17 | H6 | 110.8° | 110.4° |
| O2 | C20 | C19 | 106.5° | 104.8° |
| O2 | C20 | C21 | 108.9° | 110.4° |
| O2 | C20 | H7 | 109.2° | 110.4° |
| O1 | C19 | C20 | 111.8° | 110.5° |
| O1 | C19 | H17 | 111.9° | 110.4° |
| C19 | O1 | H18 | 109.5° | 114.0° |
| C19 | C20 | C21 | 115.9° | 110.4° |
| C19 | C20 | H7 | 108.0° | 110.3° |
| C20 | C19 | H17 | 110.1° | 110.6° |
| C20 | C21 | O3 | 112.7° | 109.4° |
| C21 | C20 | H7 | 108.3° | 110.4° |
| C20 | C21 | H8 | 108.7° | 109.4° |
| C20 | C21 | H9 | 108.7° | 109.4° |
| O3 | C21 | H8 | 108.7° | 109.5° |
| O3 | C21 | H9 | 108.6° | 109.5° |
| C21 | O3 | H19 | 109.5° | 114.0° |
| H8 | C21 | H9 | 109.5° | 109.6° |
| H11 | N | H12 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C14 | H14 | 180.0° | 179.9° |
| C13 | C12 | C11 | H2 | 180.0° | 179.9° |
| C12 | C13 | C14 | C9 | 0.3° | 0.0° |
| C13 | C12 | C11 | C10 | 0.4° | 0.0° |
| C13 | C12 | C11 | H3 | 179.7° | 180.0° |
| C12 | C13 | C14 | H4 | 179.7° | 180.0° |
| C14 | C13 | C12 | C11 | 0.0° | 0.0° |
| C13 | C14 | C9 | H4 | 180.0° | 180.0° |
| C13 | C14 | C9 | C10 | 0.3° | 0.0° |
| C13 | C14 | C9 | N3 | 179.1° | 179.6° |
| C14 | C13 | C12 | H2 | 180.0° | 180.0° |
| C12 | C11 | C10 | H3 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.4° | 0.0° |
| C12 | C11 | C10 | C15 | 178.9° | 179.5° |
| C11 | C12 | C13 | H14 | 180.0° | 179.9° |
| C14 | C9 | C10 | C11 | 0.1° | 0.0° |
| C14 | C9 | C10 | N3 | 179.4° | 179.7° |
| C14 | C9 | C10 | C15 | 179.3° | 179.5° |
| C14 | C9 | N3 | C8 | 179.0° | 179.7° |
| C9 | C14 | C13 | H14 | 179.7° | 179.9° |
| C11 | C10 | C9 | C15 | 179.3° | 179.5° |
| C11 | C10 | C9 | N3 | 179.5° | 179.7° |
| C11 | C10 | C15 | C7 | 179.1° | 180.0° |
| C10 | C11 | C12 | H2 | 179.7° | 179.9° |
| C11 | C10 | C15 | H5 | 1.0° | 0.0° |
| C10 | C9 | N3 | C8 | 0.4° | 0.6° |
| C9 | C10 | C15 | C7 | 0.3° | 0.5° |
| C9 | C10 | C11 | H3 | 179.6° | 180.0° |
| C10 | C9 | C14 | H4 | 179.7° | 180.0° |
| C9 | C10 | C15 | H5 | 179.7° | 179.5° |
| N3 | C9 | C10 | C15 | 0.1° | 0.9° |
| C9 | N3 | C8 | C7 | 0.4° | 0.0° |
| C9 | N3 | C8 | H1 | 179.6° | 179.6° |
| N3 | C9 | C14 | H4 | 0.9° | 0.4° |
| C10 | C15 | C7 | H5 | 180.0° | 180.0° |
| C10 | C15 | C7 | C8 | 0.3° | 0.0° |
| C10 | C15 | C7 | C6 | 178.7° | 180.0° |
| C15 | C10 | C11 | H3 | 1.1° | 0.5° |
| N3 | C8 | C7 | C15 | 0.0° | 0.3° |
| N3 | C8 | C7 | H1 | 180.0° | 179.7° |
| N3 | C8 | C7 | C6 | 179.1° | 179.8° |
| C15 | C7 | C8 | C6 | 179.0° | 179.9° |
| C15 | C7 | C6 | C5 | 178.5° | 29.9° |
| C15 | C7 | C8 | H1 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 2.5° | 150.2° |
| C8 | C7 | C15 | H5 | 179.7° | 180.0° |
| C7 | C6 | C5 | C4 | 25.3° | 180.0° |
| C6 | C7 | C8 | H1 | 0.9° | 0.1° |
| C6 | C7 | C15 | H5 | 1.3° | 0.0° |
| N | C | N1 | C3 | 179.6° | 180.0° |
| N | C | N1 | C1 | 179.5° | 180.0° |
| N | C | C3 | C4 | 0.3° | 0.0° |
| N | C | C3 | C2 | 179.3° | 180.0° |
| C | N | H11 | H12 | 120.0° | 180.0° |
| C6 | C5 | C4 | C3 | 145.5° | 30.2° |
| C6 | C5 | C4 | C16 | 28.7° | 150.1° |
| N1 | C | C3 | C4 | 179.8° | 180.0° |
| N1 | C | C3 | C2 | 0.3° | 0.0° |
| C | N1 | C1 | N2 | 0.0° | 0.1° |
| C | N1 | C1 | H10 | 180.0° | 180.0° |
| N1 | C | N | H11 | 0.0° | 0.0° |
| N1 | C | N | H12 | 120.0° | 180.0° |
| C3 | C | N1 | C1 | 0.0° | 0.0° |
| C | C3 | C4 | C5 | 5.3° | 0.2° |
| C | C3 | C4 | C2 | 179.6° | 180.0° |
| C | C3 | C4 | C16 | 179.7° | 180.0° |
| C | C3 | C2 | N2 | 0.5° | 0.0° |
| C | C3 | C2 | N4 | 179.3° | 180.0° |
| C3 | C | N | H11 | 179.6° | 180.0° |
| C3 | C | N | H12 | 60.4° | 0.0° |
| N1 | C1 | N2 | H10 | 180.0° | 179.9° |
| N1 | C1 | N2 | C2 | 0.2° | 0.2° |
| C5 | C4 | C3 | C16 | 175.0° | 179.8° |
| C5 | C4 | C3 | C2 | 174.3° | 179.7° |
| C5 | C4 | C16 | N4 | 173.7° | 179.7° |
| C5 | C4 | C16 | H15 | 6.3° | 0.2° |
| C4 | C3 | C2 | N2 | 179.8° | 179.9° |
| C4 | C3 | C2 | N4 | 0.4° | 0.0° |
| C3 | C4 | C16 | N4 | 1.6° | 0.0° |
| C3 | C4 | C16 | H15 | 178.4° | 180.0° |
| C2 | C3 | C4 | C16 | 0.7° | 0.0° |
| C3 | C2 | N2 | C1 | 0.4° | 0.1° |
| C3 | C2 | N2 | N4 | 179.7° | 179.9° |
| C3 | C2 | N4 | C16 | 1.4° | 0.0° |
| C3 | C2 | N4 | C17 | 172.1° | 180.0° |
| C4 | C16 | N4 | C2 | 1.9° | 0.0° |
| C4 | C16 | N4 | H15 | 180.0° | 179.9° |
| C4 | C16 | N4 | C17 | 171.7° | 180.0° |
| C1 | N2 | C2 | N4 | 179.3° | 180.0° |
| N2 | C2 | N4 | C16 | 178.9° | 179.9° |
| N2 | C2 | N4 | C17 | 7.6° | 0.1° |
| C2 | N2 | C1 | H10 | 179.8° | 180.0° |
| C2 | N4 | C16 | C17 | 173.6° | 180.0° |
| C2 | N4 | C17 | C18 | 122.4° | 88.1° |
| C2 | N4 | C17 | O2 | 121.4° | 156.4° |
| C2 | N4 | C17 | H6 | 0.2° | 34.2° |
| C2 | N4 | C16 | H15 | 178.1° | 180.0° |
| C16 | N4 | C17 | C18 | 50.0° | 91.9° |
| C16 | N4 | C17 | O2 | 66.1° | 23.5° |
| C16 | N4 | C17 | H6 | 172.3° | 145.8° |
| N4 | C17 | C18 | O | 84.2° | 98.5° |
| N4 | C17 | C18 | O2 | 118.3° | 118.9° |
| N4 | C17 | C18 | H6 | 122.7° | 122.3° |
| N4 | C17 | C18 | C19 | 157.0° | 142.8° |
| N4 | C17 | O2 | H6 | 121.2° | 122.2° |
| N4 | C17 | O2 | C20 | 157.1° | 159.4° |
| C17 | N4 | C16 | H15 | 8.3° | 0.0° |
| N4 | C17 | C18 | H16 | 39.2° | 24.1° |
| O | C18 | C17 | C19 | 118.8° | 118.7° |
| O | C18 | C17 | H16 | 123.5° | 122.6° |
| O | C18 | C19 | H16 | 127.0° | 122.7° |
| O | C18 | C17 | O2 | 157.5° | 142.6° |
| O | C18 | C19 | O1 | 22.2° | 0.0° |
| O | C18 | C19 | C20 | 141.5° | 118.7° |
| O | C18 | C17 | H6 | 38.5° | 23.8° |
| O | C18 | C19 | H17 | 100.7° | 122.5° |
| C17 | C18 | C19 | H16 | 117.9° | 118.7° |
| C18 | C17 | O2 | H6 | 118.0° | 118.8° |
| C18 | C17 | O2 | C20 | 36.4° | 40.5° |
| C17 | C18 | C19 | O1 | 93.0° | 118.6° |
| C17 | C18 | C19 | C20 | 26.3° | 0.0° |
| C17 | C18 | O | H13 | 180.0° | 180.0° |
| C17 | C18 | C19 | H17 | 144.2° | 118.8° |
| C19 | C18 | C17 | O2 | 38.7° | 23.9° |
| C18 | C19 | C20 | O2 | 6.2° | 24.0° |
| C18 | C19 | O1 | C20 | 114.2° | 114.6° |
| C18 | C19 | O1 | H17 | 121.8° | 122.6° |
| C18 | C19 | C20 | H17 | 118.0° | 118.7° |
| C18 | C19 | C20 | C21 | 115.1° | 142.8° |
| C19 | C18 | C17 | H6 | 80.3° | 94.9° |
| C18 | C19 | C20 | H7 | 123.3° | 94.9° |
| C19 | C18 | O | H13 | 68.7° | 65.3° |
| C18 | C19 | O1 | H18 | 180.0° | 179.9° |
| C17 | O2 | C20 | C19 | 18.6° | 40.5° |
| C17 | O2 | C20 | C21 | 144.2° | 159.3° |
| C17 | O2 | C20 | H7 | 97.8° | 78.3° |
| O2 | C17 | C18 | H16 | 79.0° | 94.8° |
| O2 | C20 | C19 | O1 | 110.8° | 142.6° |
| O2 | C20 | C19 | C21 | 121.3° | 118.9° |
| O2 | C20 | C19 | H7 | 117.1° | 118.9° |
| O2 | C20 | C21 | H7 | 118.6° | 122.4° |
| O2 | C20 | C21 | O3 | 112.4° | 68.1° |
| C20 | O2 | C17 | H6 | 81.6° | 78.4° |
| O2 | C20 | C21 | H8 | 8.1° | 172.0° |
| O2 | C20 | C21 | H9 | 127.2° | 51.9° |
| O2 | C20 | C19 | H17 | 124.2° | 94.8° |
| O1 | C19 | C20 | H17 | 125.0° | 122.6° |
| O1 | C19 | C20 | C21 | 127.9° | 98.6° |
| O1 | C19 | C20 | H7 | 6.3° | 23.7° |
| O1 | C19 | C18 | H16 | 149.2° | 122.7° |
| C19 | C20 | C21 | H7 | 121.5° | 122.2° |
| C19 | C20 | C21 | O3 | 7.6° | 176.5° |
| C19 | C20 | C21 | H8 | 128.1° | 56.6° |
| C19 | C20 | C21 | H9 | 112.9° | 63.5° |
| C20 | C19 | C18 | H16 | 91.6° | 118.7° |
| C20 | C19 | O1 | H18 | 65.9° | 65.3° |
| C20 | C21 | O3 | H8 | 120.5° | 119.9° |
| C20 | C21 | O3 | H9 | 120.5° | 120.0° |
| C20 | C21 | H8 | H9 | 118.5° | 120.0° |
| C21 | C20 | C19 | H17 | 2.9° | 24.1° |
| C20 | C21 | O3 | H19 | 180.0° | 180.0° |
| O3 | C21 | C20 | H7 | 129.0° | 54.3° |
| O3 | C21 | H8 | H9 | 118.5° | 120.1° |
| H2 | C12 | C11 | H3 | 0.3° | 0.0° |
| H2 | C12 | C13 | H14 | 0.0° | 0.1° |
| H4 | C14 | C13 | H14 | 0.3° | 0.1° |
| H6 | C17 | C18 | H16 | 161.9° | 146.4° |
| H7 | C20 | C21 | H8 | 110.4° | 65.7° |
| H7 | C20 | C21 | H9 | 8.6° | 174.3° |
| H7 | C20 | C19 | H17 | 118.7° | 146.3° |
| H8 | C21 | O3 | H19 | 59.5° | 60.1° |
| H9 | C21 | O3 | H19 | 59.5° | 60.0° |
| H13 | O | C18 | H16 | 57.4° | 57.4° |
| H16 | C18 | C19 | H17 | 26.3° | 0.1° |
| H17 | C19 | O1 | H18 | 58.1° | 57.4° |
