KWY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C2 | sing | 1.53Å | 1.53Å | |
| C10 | C9 | doub | 1.38Å | 1.36Å | Aromatic |
| C10 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C5 | sing | 1.51Å | 1.51Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C9 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C19 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | N18 | sing | 1.40Å | 1.40Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| N13 | C14 | sing | 1.39Å | 1.38Å | |
| N13 | C11 | sing | 1.35Å | 1.34Å | |
| N18 | C14 | sing | 1.36Å | 1.36Å | Aromatic |
| N18 | N17 | sing | 1.40Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.36Å | 1.35Å | Aromatic |
| N17 | C16 | doub | 1.32Å | 1.31Å | Aromatic |
| C8 | C11 | sing | 1.48Å | 1.46Å | |
| C8 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.41Å | 1.41Å | Aromatic |
| C16 | C25 | sing | 1.48Å | 1.47Å | |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | O12 | doub | 1.22Å | 1.21Å | |
| C30 | C25 | doub | 1.39Å | 1.40Å | Aromatic |
| C30 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| C29 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| N13 | H12 | sing | 0.97Å | 1.00Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| C24 | H16 | sing | 1.08Å | 1.08Å | |
| C27 | H17 | sing | 1.08Å | 1.08Å | |
| C30 | H18 | sing | 1.08Å | 1.08Å | |
| C9 | H19 | sing | 1.08Å | 1.08Å | |
| C10 | H20 | sing | 1.08Å | 1.08Å | |
| C20 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C26 | H23 | sing | 1.08Å | 1.08Å | |
| C28 | H24 | sing | 1.08Å | 1.08Å | |
| C29 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C21 | C20 | 119.4° | 120.1° |
| C21 | C22 | C23 | 120.2° | 120.1° |
| C22 | C21 | H14 | 120.3° | 120.0° |
| C21 | C22 | H22 | 119.9° | 119.9° |
| C21 | C20 | C19 | 121.1° | 119.9° |
| C20 | C21 | H14 | 120.3° | 119.9° |
| C21 | C20 | H21 | 119.4° | 120.0° |
| C3 | C2 | C4 | 108.8° | 109.5° |
| C3 | C2 | C5 | 114.1° | 109.5° |
| C3 | C2 | C1 | 108.0° | 109.4° |
| C2 | C3 | H4 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.4° | 109.5° |
| C22 | C23 | C24 | 120.6° | 120.1° |
| C22 | C23 | H15 | 119.7° | 120.0° |
| C23 | C22 | H22 | 119.9° | 119.9° |
| C20 | C19 | C24 | 119.2° | 119.9° |
| C20 | C19 | N18 | 120.2° | 120.0° |
| C19 | C20 | H21 | 119.4° | 120.1° |
| C4 | C2 | C5 | 108.1° | 109.5° |
| C4 | C2 | C1 | 110.3° | 109.5° |
| C2 | C4 | H7 | 109.5° | 109.4° |
| C2 | C4 | H8 | 109.5° | 109.5° |
| C2 | C4 | H9 | 109.5° | 109.4° |
| C9 | C10 | C5 | 120.4° | 120.1° |
| C10 | C9 | C8 | 120.3° | 119.9° |
| C10 | C9 | H19 | 119.9° | 120.0° |
| C9 | C10 | H20 | 119.8° | 120.0° |
| C10 | C5 | C2 | 122.6° | 119.9° |
| C10 | C5 | C6 | 119.0° | 120.3° |
| C5 | C10 | H20 | 119.8° | 119.9° |
| C23 | C24 | C19 | 119.6° | 119.9° |
| C24 | C23 | H15 | 119.7° | 120.0° |
| C23 | C24 | H16 | 120.2° | 120.1° |
| C5 | C2 | C1 | 107.5° | 109.5° |
| C2 | C5 | C6 | 118.3° | 119.9° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C9 | C8 | C11 | 118.5° | 120.1° |
| C9 | C8 | C7 | 119.9° | 119.7° |
| C8 | C9 | H19 | 119.8° | 120.1° |
| C24 | C19 | N18 | 120.6° | 120.1° |
| C19 | C24 | H16 | 120.2° | 120.0° |
| C19 | N18 | C14 | 125.5° | 126.0° |
| C19 | N18 | N17 | 126.6° | 126.0° |
| C5 | C6 | C7 | 121.4° | 120.2° |
| C5 | C6 | H10 | 119.3° | 119.9° |
| C14 | N13 | C11 | 123.0° | 120.0° |
| N13 | C14 | N18 | 121.4° | 126.2° |
| N13 | C14 | C15 | 130.0° | 126.2° |
| C14 | N13 | H12 | 118.5° | 120.0° |
| N13 | C11 | C8 | 118.4° | 120.0° |
| N13 | C11 | O12 | 121.7° | 120.0° |
| C11 | N13 | H12 | 118.5° | 120.0° |
| C14 | N18 | N17 | 107.9° | 108.0° |
| N18 | C14 | C15 | 108.6° | 107.6° |
| N18 | N17 | C16 | 107.8° | 108.3° |
| C14 | C15 | C16 | 106.3° | 107.8° |
| C14 | C15 | H13 | 126.8° | 126.1° |
| N17 | C16 | C15 | 109.5° | 108.2° |
| N17 | C16 | C25 | 123.5° | 125.9° |
| C11 | C8 | C7 | 121.5° | 120.1° |
| C8 | C11 | O12 | 119.8° | 120.0° |
| C8 | C7 | C6 | 118.9° | 119.8° |
| C8 | C7 | H11 | 120.5° | 120.1° |
| C15 | C16 | C25 | 127.0° | 125.9° |
| C16 | C15 | H13 | 126.9° | 126.1° |
| C16 | C25 | C30 | 119.1° | 120.1° |
| C16 | C25 | C26 | 120.9° | 120.1° |
| C7 | C6 | H10 | 119.3° | 119.9° |
| C6 | C7 | H11 | 120.5° | 120.0° |
| C25 | C30 | C29 | 120.0° | 119.9° |
| C30 | C25 | C26 | 120.0° | 119.8° |
| C25 | C30 | H18 | 120.0° | 120.1° |
| C30 | C29 | C28 | 119.9° | 120.1° |
| C29 | C30 | H18 | 120.0° | 120.1° |
| C30 | C29 | H25 | 120.1° | 119.9° |
| C25 | C26 | C27 | 119.3° | 119.9° |
| C25 | C26 | H23 | 120.4° | 120.1° |
| C29 | C28 | C27 | 120.3° | 120.3° |
| C29 | C28 | H24 | 119.9° | 119.9° |
| C28 | C29 | H25 | 120.1° | 119.9° |
| C26 | C27 | C28 | 120.7° | 120.1° |
| C26 | C27 | H17 | 119.7° | 120.0° |
| C27 | C26 | H23 | 120.3° | 120.1° |
| C28 | C27 | H17 | 119.7° | 119.9° |
| C27 | C28 | H24 | 119.9° | 119.9° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H4 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H7 | C4 | H9 | 109.4° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C21 | C20 | H14 | 180.0° | 179.8° |
| C21 | C22 | C23 | H22 | 180.0° | 179.7° |
| C22 | C21 | C20 | C19 | 0.5° | 0.0° |
| C21 | C22 | C23 | C24 | 0.0° | 0.6° |
| C21 | C22 | C23 | H15 | 180.0° | 180.0° |
| C22 | C21 | C20 | H21 | 179.5° | 180.0° |
| C20 | C21 | C22 | C23 | 0.2° | 0.3° |
| C21 | C20 | C19 | H21 | 180.0° | 180.0° |
| C21 | C20 | C19 | C24 | 0.5° | 0.0° |
| C21 | C20 | C19 | N18 | 179.5° | 179.7° |
| C20 | C21 | C22 | H22 | 179.8° | 179.9° |
| C3 | C2 | C4 | C5 | 124.4° | 120.0° |
| C3 | C2 | C4 | C1 | 118.3° | 120.0° |
| C3 | C2 | C5 | C10 | 6.3° | 119.7° |
| C3 | C2 | C5 | C1 | 119.7° | 119.9° |
| C3 | C2 | C5 | C6 | 174.5° | 60.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C2 | C3 | H4 | H5 | 120.0° | 120.0° |
| C2 | C3 | H4 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C3 | C2 | C4 | H7 | 180.0° | 60.0° |
| C3 | C2 | C4 | H8 | 60.0° | 60.0° |
| C3 | C2 | C4 | H9 | 60.0° | 180.0° |
| C22 | C23 | C24 | H15 | 180.0° | 179.4° |
| C22 | C23 | C24 | C19 | 0.0° | 0.6° |
| C23 | C22 | C21 | H14 | 179.8° | 180.0° |
| C22 | C23 | C24 | H16 | 180.0° | 179.4° |
| C20 | C19 | C24 | C23 | 0.3° | 0.3° |
| C20 | C19 | C24 | N18 | 180.0° | 179.7° |
| C20 | C19 | N18 | C14 | 38.4° | 34.7° |
| C20 | C19 | N18 | N17 | 142.0° | 145.5° |
| C19 | C20 | C21 | H14 | 179.6° | 179.8° |
| C20 | C19 | C24 | H16 | 179.7° | 179.7° |
| C4 | C2 | C5 | C10 | 115.0° | 0.3° |
| C4 | C2 | C5 | C1 | 119.1° | 120.0° |
| C4 | C2 | C5 | C6 | 64.3° | 180.0° |
| C4 | C2 | C1 | H1 | 61.2° | 60.0° |
| C4 | C2 | C1 | H2 | 58.8° | 60.0° |
| C4 | C2 | C1 | H3 | 178.8° | 180.0° |
| C4 | C2 | C3 | H4 | 180.0° | 180.0° |
| C4 | C2 | C3 | H5 | 60.0° | 60.0° |
| C4 | C2 | C3 | H6 | 60.0° | 60.0° |
| C2 | C4 | H7 | H8 | 120.0° | 120.0° |
| C2 | C4 | H7 | H9 | 120.0° | 119.9° |
| C2 | C4 | H8 | H9 | 120.0° | 120.0° |
| C9 | C10 | C5 | H20 | 180.0° | 179.5° |
| C9 | C10 | C5 | C2 | 179.8° | 179.7° |
| C10 | C9 | C8 | H19 | 180.0° | 179.8° |
| C9 | C10 | C5 | C6 | 0.9° | 0.5° |
| C10 | C9 | C8 | C11 | 178.3° | 179.7° |
| C10 | C9 | C8 | C7 | 2.7° | 0.2° |
| C10 | C5 | C2 | C6 | 179.2° | 179.7° |
| C10 | C5 | C2 | C1 | 126.0° | 120.3° |
| C5 | C10 | C9 | C8 | 1.9° | 0.5° |
| C10 | C5 | C6 | C7 | 0.7° | 0.3° |
| C10 | C5 | C6 | H10 | 179.3° | 179.7° |
| C5 | C10 | C9 | H19 | 178.1° | 179.7° |
| C23 | C24 | C19 | H16 | 180.0° | 180.0° |
| C23 | C24 | C19 | N18 | 179.7° | 180.0° |
| C24 | C23 | C22 | H22 | 180.0° | 179.8° |
| C2 | C5 | C6 | C7 | 179.9° | 180.0° |
| C5 | C2 | C1 | H1 | 56.5° | 60.0° |
| C5 | C2 | C1 | H2 | 176.5° | 180.0° |
| C5 | C2 | C1 | H3 | 63.5° | 60.0° |
| C5 | C2 | C3 | H4 | 59.2° | 60.0° |
| C5 | C2 | C3 | H5 | 179.2° | 180.0° |
| C5 | C2 | C3 | H6 | 60.8° | 60.0° |
| C5 | C2 | C4 | H7 | 55.6° | 60.0° |
| C5 | C2 | C4 | H8 | 64.4° | 180.0° |
| C5 | C2 | C4 | H9 | 175.6° | 60.0° |
| C2 | C5 | C6 | H10 | 0.1° | 0.0° |
| C2 | C5 | C10 | H20 | 0.2° | 0.2° |
| C1 | C2 | C5 | C6 | 54.8° | 60.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 60.3° | 60.0° |
| C1 | C2 | C3 | H5 | 59.7° | 60.0° |
| C1 | C2 | C3 | H6 | 179.7° | 180.0° |
| C1 | C2 | C4 | H7 | 61.7° | 180.0° |
| C1 | C2 | C4 | H8 | 178.3° | 60.0° |
| C1 | C2 | C4 | H9 | 58.3° | 60.0° |
| C9 | C8 | C11 | N13 | 28.5° | 0.1° |
| C9 | C8 | C11 | C7 | 175.6° | 179.9° |
| C9 | C8 | C7 | C6 | 2.4° | 0.1° |
| C9 | C8 | C11 | O12 | 148.2° | 179.9° |
| C9 | C8 | C7 | H11 | 177.6° | 180.0° |
| C8 | C9 | C10 | H20 | 178.1° | 180.0° |
| C24 | C19 | N18 | C14 | 141.6° | 145.0° |
| C24 | C19 | N18 | N17 | 38.1° | 34.7° |
| C19 | C24 | C23 | H15 | 180.0° | 180.0° |
| C24 | C19 | C20 | H21 | 179.5° | 180.0° |
| C19 | N18 | C14 | N13 | 1.0° | 0.0° |
| C19 | N18 | C14 | N17 | 179.7° | 179.8° |
| C19 | N18 | C14 | C15 | 179.9° | 180.0° |
| C19 | N18 | N17 | C16 | 179.5° | 179.9° |
| N18 | C19 | C24 | H16 | 0.3° | 0.0° |
| N18 | C19 | C20 | H21 | 0.6° | 0.3° |
| C5 | C6 | C7 | C8 | 1.4° | 0.0° |
| C5 | C6 | C7 | H10 | 180.0° | 180.0° |
| C5 | C6 | C7 | H11 | 178.6° | 180.0° |
| C6 | C5 | C10 | H20 | 179.1° | 180.0° |
| C14 | N13 | C11 | H12 | 180.0° | 180.0° |
| N13 | C14 | N18 | C15 | 178.9° | 180.0° |
| N13 | C14 | N18 | N17 | 178.7° | 179.8° |
| C14 | N13 | C11 | C8 | 174.6° | 180.0° |
| N13 | C14 | C15 | C16 | 179.1° | 180.0° |
| C14 | N13 | C11 | O12 | 2.1° | 0.0° |
| N13 | C14 | C15 | H13 | 0.9° | 0.2° |
| C11 | N13 | C14 | N18 | 114.5° | 180.0° |
| C11 | N13 | C14 | C15 | 64.1° | 0.1° |
| N13 | C11 | C8 | O12 | 176.7° | 180.0° |
| N13 | C11 | C8 | C7 | 155.9° | 180.0° |
| C14 | N18 | N17 | C16 | 0.7° | 0.4° |
| N18 | C14 | C15 | C16 | 0.4° | 0.0° |
| N18 | C14 | N13 | H12 | 65.4° | 0.0° |
| N18 | C14 | C15 | H13 | 179.6° | 179.7° |
| N17 | N18 | C14 | C15 | 0.2° | 0.2° |
| N18 | N17 | C16 | C15 | 1.0° | 0.3° |
| N18 | N17 | C16 | C25 | 179.6° | 179.6° |
| C14 | C15 | C16 | N17 | 0.9° | 0.2° |
| C14 | C15 | C16 | H13 | 180.0° | 179.7° |
| C14 | C15 | C16 | C25 | 179.8° | 179.8° |
| C15 | C14 | N13 | H12 | 115.9° | 180.0° |
| N17 | C16 | C15 | C25 | 179.4° | 180.0° |
| N17 | C16 | C25 | C30 | 21.0° | 0.0° |
| N17 | C16 | C25 | C26 | 158.5° | 179.7° |
| N17 | C16 | C15 | H13 | 179.1° | 180.0° |
| C11 | C8 | C7 | C6 | 177.9° | 180.0° |
| C11 | C8 | C7 | H11 | 2.1° | 0.1° |
| C8 | C11 | N13 | H12 | 5.4° | 0.0° |
| C11 | C8 | C9 | H19 | 1.6° | 0.1° |
| C8 | C7 | C6 | H11 | 180.0° | 180.0° |
| C7 | C8 | C11 | O12 | 27.4° | 0.0° |
| C8 | C7 | C6 | H10 | 178.6° | 180.0° |
| C7 | C8 | C9 | H19 | 177.3° | 180.0° |
| C15 | C16 | C25 | C30 | 159.7° | 180.0° |
| C15 | C16 | C25 | C26 | 20.8° | 0.3° |
| C16 | C25 | C30 | C26 | 179.6° | 179.7° |
| C16 | C25 | C30 | C29 | 179.7° | 180.0° |
| C16 | C25 | C26 | C27 | 179.6° | 179.7° |
| C25 | C16 | C15 | H13 | 0.2° | 0.0° |
| C16 | C25 | C30 | H18 | 0.3° | 0.3° |
| C16 | C25 | C26 | H23 | 0.4° | 0.3° |
| O12 | C11 | N13 | H12 | 177.9° | 180.0° |
| C25 | C30 | C29 | H18 | 180.0° | 179.7° |
| C25 | C30 | C29 | C28 | 0.1° | 0.3° |
| C30 | C25 | C26 | C27 | 0.1° | 0.0° |
| C30 | C25 | C26 | H23 | 179.9° | 180.0° |
| C25 | C30 | C29 | H25 | 179.9° | 180.0° |
| C29 | C30 | C25 | C26 | 0.1° | 0.3° |
| C30 | C29 | C28 | H25 | 180.0° | 179.6° |
| C30 | C29 | C28 | C27 | 0.1° | 0.0° |
| C30 | C29 | C28 | H24 | 179.9° | 180.0° |
| C25 | C26 | C27 | H23 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.0° | 0.2° |
| C25 | C26 | C27 | H17 | 179.9° | 180.0° |
| C26 | C25 | C30 | H18 | 179.9° | 180.0° |
| C29 | C28 | C27 | C26 | 0.1° | 0.2° |
| C29 | C28 | C27 | H24 | 180.0° | 180.0° |
| C29 | C28 | C27 | H17 | 179.9° | 180.0° |
| C28 | C29 | C30 | H18 | 179.9° | 180.0° |
| C26 | C27 | C28 | H17 | 180.0° | 179.7° |
| C26 | C27 | C28 | H24 | 179.9° | 179.8° |
| C28 | C27 | C26 | H23 | 180.0° | 179.7° |
| C27 | C28 | C29 | H25 | 179.9° | 179.7° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C3 | H5 | H6 | 120.0° | 120.0° |
| H7 | C4 | H8 | H9 | 120.0° | 120.0° |
| H10 | C6 | C7 | H11 | 1.4° | 0.0° |
| H14 | C21 | C20 | H21 | 0.5° | 0.2° |
| H14 | C21 | C22 | H22 | 0.2° | 0.3° |
| H15 | C23 | C24 | H16 | 0.0° | 0.0° |
| H15 | C23 | C22 | H22 | 0.0° | 0.4° |
| H17 | C27 | C26 | H23 | 0.1° | 0.0° |
| H17 | C27 | C28 | H24 | 0.1° | 0.0° |
| H18 | C30 | C29 | H25 | 0.1° | 0.3° |
| H19 | C9 | C10 | H20 | 2.0° | 0.2° |
| H24 | C28 | C29 | H25 | 0.1° | 0.3° |
