KND
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C26 | O21 | sing | 1.43Å | 1.42Å | |
| C26 | C25 | sing | 1.53Å | 1.52Å | |
| O21 | C22 | sing | 1.43Å | 1.42Å | |
| C25 | N24 | sing | 1.47Å | 1.47Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| N24 | C23 | sing | 1.47Å | 1.48Å | |
| N24 | C27 | sing | 1.47Å | 1.47Å | |
| C23 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | C15 | sing | 1.51Å | 1.52Å | |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C06 | sing | 1.51Å | 1.50Å | |
| C08 | C09 | sing | 1.53Å | 1.54Å | |
| N02 | C02 | sing | 1.39Å | 1.36Å | |
| N01 | C06 | doub | 1.32Å | 1.34Å | Aromatic |
| N01 | C02 | sing | 1.32Å | 1.35Å | Aromatic |
| C11 | C09 | sing | 1.51Å | 1.51Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | F13 | sing | 1.35Å | 1.34Å | |
| C12 | F12 | sing | 1.35Å | 1.35Å | |
| C05 | C04 | doub | 1.39Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C07 | sing | 1.51Å | 1.52Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C18 | H2 | sing | 1.09Å | 1.10Å | |
| C18 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C23 | H9 | sing | 1.09Å | 1.10Å | |
| C25 | H10 | sing | 1.09Å | 1.10Å | |
| C25 | H11 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C26 | H13 | sing | 1.09Å | 1.10Å | |
| C27 | H14 | sing | 1.09Å | 1.10Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| C03 | H17 | sing | 1.08Å | 1.08Å | |
| C05 | H18 | sing | 1.08Å | 1.08Å | |
| C07 | H19 | sing | 1.09Å | 1.10Å | |
| C07 | H20 | sing | 1.09Å | 1.10Å | |
| C07 | H21 | sing | 1.09Å | 1.10Å | |
| C08 | H22 | sing | 1.09Å | 1.10Å | |
| C08 | H23 | sing | 1.09Å | 1.10Å | |
| C09 | H24 | sing | 1.09Å | 1.10Å | |
| C09 | H25 | sing | 1.09Å | 1.10Å | |
| N02 | H26 | sing | 0.97Å | 1.00Å | |
| N02 | H27 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O21 | C26 | C25 | 109.6° | 109.2° |
| C26 | O21 | C22 | 109.2° | 113.7° |
| O21 | C26 | H12 | 109.4° | 109.5° |
| O21 | C26 | H13 | 109.4° | 109.5° |
| C26 | C25 | N24 | 113.1° | 109.3° |
| C26 | C25 | H10 | 108.6° | 109.5° |
| C26 | C25 | H11 | 108.6° | 109.5° |
| C25 | C26 | H12 | 109.4° | 109.5° |
| C25 | C26 | H13 | 109.4° | 109.6° |
| O21 | C22 | C23 | 108.6° | 109.3° |
| O21 | C22 | H7 | 109.7° | 109.5° |
| O21 | C22 | H8 | 109.7° | 109.6° |
| C25 | N24 | C23 | 113.9° | 110.7° |
| C25 | N24 | C27 | 104.9° | 111.0° |
| N24 | C25 | H10 | 108.6° | 109.5° |
| N24 | C25 | H11 | 108.5° | 109.5° |
| C22 | C23 | N24 | 112.2° | 109.3° |
| C22 | C23 | C18 | 109.6° | 109.6° |
| C23 | C22 | H7 | 109.7° | 109.5° |
| C23 | C22 | H8 | 109.7° | 109.5° |
| C22 | C23 | H9 | 107.7° | 109.5° |
| C23 | N24 | C27 | 109.0° | 111.0° |
| N24 | C23 | C18 | 111.2° | 109.5° |
| N24 | C23 | H9 | 108.3° | 109.5° |
| N24 | C27 | H14 | 109.5° | 109.5° |
| N24 | C27 | H15 | 109.5° | 109.4° |
| N24 | C27 | H16 | 109.5° | 109.5° |
| C23 | C18 | C17 | 112.8° | 109.4° |
| C23 | C18 | H2 | 108.6° | 109.5° |
| C23 | C18 | H3 | 108.6° | 109.5° |
| C18 | C23 | H9 | 107.6° | 109.5° |
| C18 | C17 | C15 | 112.5° | 109.5° |
| C17 | C18 | H2 | 108.7° | 109.5° |
| C17 | C18 | H3 | 108.6° | 109.4° |
| C18 | C17 | H4 | 108.7° | 109.5° |
| C18 | C17 | H5 | 108.7° | 109.5° |
| C17 | C15 | C16 | 119.8° | 120.0° |
| C17 | C15 | C14 | 120.5° | 120.0° |
| C15 | C17 | H4 | 108.7° | 109.5° |
| C15 | C17 | H5 | 108.7° | 109.4° |
| C16 | C15 | C14 | 119.8° | 120.1° |
| C15 | C16 | C11 | 120.0° | 120.1° |
| C15 | C16 | H6 | 120.0° | 119.9° |
| C15 | C14 | C13 | 119.4° | 120.0° |
| C15 | C14 | H1 | 120.3° | 120.0° |
| C16 | C11 | C09 | 120.7° | 120.1° |
| C16 | C11 | C12 | 119.9° | 119.9° |
| C11 | C16 | H6 | 120.0° | 120.0° |
| C14 | C13 | C12 | 121.1° | 120.0° |
| C14 | C13 | F13 | 120.8° | 120.0° |
| C13 | C14 | H1 | 120.3° | 120.0° |
| C06 | C08 | C09 | 98.8° | 109.5° |
| C08 | C06 | N01 | 118.8° | 119.6° |
| C08 | C06 | C05 | 119.8° | 119.6° |
| C06 | C08 | H22 | 112.1° | 109.5° |
| C06 | C08 | H23 | 112.1° | 109.4° |
| C08 | C09 | C11 | 114.2° | 109.5° |
| C09 | C08 | H22 | 112.0° | 109.5° |
| C09 | C08 | H23 | 112.1° | 109.5° |
| C08 | C09 | H24 | 108.3° | 109.5° |
| C08 | C09 | H25 | 108.3° | 109.5° |
| N02 | C02 | N01 | 118.5° | 119.7° |
| N02 | C02 | C03 | 121.9° | 119.7° |
| C02 | N02 | H26 | 109.5° | 120.0° |
| C02 | N02 | H27 | 109.4° | 120.1° |
| C06 | N01 | C02 | 121.1° | 121.7° |
| N01 | C06 | C05 | 121.2° | 120.9° |
| N01 | C02 | C03 | 119.6° | 120.5° |
| C09 | C11 | C12 | 119.4° | 120.0° |
| C11 | C09 | H24 | 108.3° | 109.4° |
| C11 | C09 | H25 | 108.3° | 109.5° |
| C11 | C12 | C13 | 119.8° | 119.9° |
| C11 | C12 | F12 | 122.0° | 120.0° |
| C06 | C05 | C04 | 119.1° | 119.3° |
| C06 | C05 | H18 | 120.5° | 120.4° |
| C02 | C03 | C04 | 120.1° | 119.1° |
| C02 | C03 | H17 | 119.9° | 120.5° |
| C12 | C13 | F13 | 118.1° | 120.0° |
| C13 | C12 | F12 | 118.2° | 120.1° |
| C05 | C04 | C03 | 118.8° | 118.5° |
| C05 | C04 | C07 | 119.5° | 120.8° |
| C04 | C05 | H18 | 120.5° | 120.3° |
| C03 | C04 | C07 | 121.6° | 120.7° |
| C04 | C03 | H17 | 119.9° | 120.4° |
| C04 | C07 | H19 | 109.5° | 109.5° |
| C04 | C07 | H20 | 109.5° | 109.5° |
| C04 | C07 | H21 | 109.4° | 109.5° |
| H2 | C18 | H3 | 109.4° | 109.5° |
| H4 | C17 | H5 | 109.4° | 109.5° |
| H7 | C22 | H8 | 109.5° | 109.5° |
| H10 | C25 | H11 | 109.4° | 109.5° |
| H12 | C26 | H13 | 109.5° | 109.5° |
| H14 | C27 | H15 | 109.5° | 109.5° |
| H14 | C27 | H16 | 109.4° | 109.5° |
| H15 | C27 | H16 | 109.4° | 109.4° |
| H19 | C07 | H20 | 109.5° | 109.5° |
| H19 | C07 | H21 | 109.5° | 109.5° |
| H20 | C07 | H21 | 109.5° | 109.4° |
| H22 | C08 | H23 | 109.5° | 109.5° |
| H24 | C09 | H25 | 109.5° | 109.4° |
| H26 | N02 | H27 | 109.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | C26 | C25 | H12 | 120.0° | 119.9° |
| O21 | C26 | C25 | H13 | 120.0° | 119.9° |
| O21 | C26 | C25 | N24 | 52.6° | 56.9° |
| C26 | O21 | C22 | C23 | 67.3° | 58.7° |
| C26 | O21 | C22 | H7 | 52.6° | 178.6° |
| C26 | O21 | C22 | H8 | 172.9° | 61.3° |
| O21 | C26 | C25 | H10 | 68.0° | 63.1° |
| O21 | C26 | C25 | H11 | 173.2° | 176.9° |
| O21 | C26 | H12 | H13 | 119.9° | 120.1° |
| C25 | C26 | O21 | C22 | 66.3° | 58.7° |
| C26 | C25 | N24 | H10 | 120.6° | 119.9° |
| C26 | C25 | N24 | H11 | 120.6° | 120.0° |
| C26 | C25 | N24 | C23 | 41.4° | 58.6° |
| C26 | C25 | N24 | C27 | 160.6° | 177.6° |
| C26 | C25 | H10 | H11 | 118.4° | 120.1° |
| C25 | C26 | H12 | H13 | 119.9° | 120.2° |
| O21 | C22 | C23 | H7 | 119.9° | 119.9° |
| O21 | C22 | C23 | H8 | 119.9° | 120.0° |
| O21 | C22 | C23 | N24 | 54.6° | 56.8° |
| O21 | C22 | C23 | C18 | 178.8° | 176.8° |
| O21 | C22 | H7 | H8 | 120.3° | 120.1° |
| O21 | C22 | C23 | H9 | 64.4° | 63.1° |
| C22 | O21 | C26 | H12 | 173.7° | 61.3° |
| C22 | O21 | C26 | H13 | 53.7° | 178.6° |
| C25 | N24 | C23 | C22 | 42.5° | 58.6° |
| C25 | N24 | C23 | C27 | 116.8° | 123.8° |
| C25 | N24 | C23 | C18 | 165.7° | 178.6° |
| C25 | N24 | C23 | H9 | 76.3° | 61.4° |
| N24 | C25 | H10 | H11 | 118.3° | 120.1° |
| N24 | C25 | C26 | H12 | 172.6° | 63.0° |
| N24 | C25 | C26 | H13 | 67.4° | 176.8° |
| C25 | N24 | C27 | H14 | 180.0° | 53.1° |
| C25 | N24 | C27 | H15 | 60.0° | 173.1° |
| C25 | N24 | C27 | H16 | 60.0° | 66.9° |
| C22 | C23 | N24 | C18 | 123.2° | 120.0° |
| C22 | C23 | N24 | H9 | 118.7° | 119.9° |
| C22 | C23 | N24 | C27 | 159.3° | 177.7° |
| C22 | C23 | C18 | H9 | 116.8° | 120.1° |
| C22 | C23 | C18 | C17 | 94.8° | 63.4° |
| C22 | C23 | C18 | H2 | 25.7° | 56.6° |
| C22 | C23 | C18 | H3 | 144.7° | 176.6° |
| C23 | C22 | H7 | H8 | 120.4° | 120.0° |
| N24 | C23 | C18 | H9 | 118.5° | 120.1° |
| N24 | C23 | C18 | C17 | 29.9° | 176.8° |
| N24 | C23 | C18 | H2 | 150.4° | 63.3° |
| N24 | C23 | C18 | H3 | 90.6° | 56.8° |
| N24 | C23 | C22 | H7 | 65.2° | 176.8° |
| N24 | C23 | C22 | H8 | 174.5° | 63.1° |
| C23 | N24 | C25 | H10 | 79.2° | 61.3° |
| C23 | N24 | C25 | H11 | 162.0° | 178.6° |
| C23 | N24 | C27 | H14 | 57.7° | 176.8° |
| C23 | N24 | C27 | H15 | 62.4° | 63.2° |
| C23 | N24 | C27 | H16 | 177.7° | 56.7° |
| C27 | N24 | C23 | C18 | 77.5° | 57.7° |
| C27 | N24 | C23 | H9 | 40.5° | 62.4° |
| C27 | N24 | C25 | H10 | 40.0° | 62.5° |
| C27 | N24 | C25 | H11 | 78.9° | 57.6° |
| N24 | C27 | H14 | H15 | 120.0° | 120.0° |
| N24 | C27 | H14 | H16 | 120.0° | 120.0° |
| N24 | C27 | H15 | H16 | 120.0° | 120.0° |
| C23 | C18 | C17 | H2 | 120.5° | 120.0° |
| C23 | C18 | C17 | H3 | 120.5° | 120.0° |
| C23 | C18 | C17 | C15 | 175.1° | 174.2° |
| C23 | C18 | H2 | H3 | 118.5° | 120.1° |
| C23 | C18 | C17 | H4 | 54.6° | 54.2° |
| C23 | C18 | C17 | H5 | 64.4° | 65.8° |
| C18 | C23 | C22 | H7 | 58.9° | 63.3° |
| C18 | C23 | C22 | H8 | 61.4° | 56.8° |
| C18 | C17 | C15 | H4 | 120.5° | 120.0° |
| C18 | C17 | C15 | H5 | 120.5° | 120.0° |
| C18 | C17 | C15 | C16 | 147.0° | 90.0° |
| C18 | C17 | C15 | C14 | 33.4° | 90.0° |
| C17 | C18 | H2 | H3 | 118.5° | 120.0° |
| C18 | C17 | H4 | H5 | 118.6° | 120.0° |
| C17 | C18 | C23 | H9 | 148.4° | 56.7° |
| C17 | C15 | C16 | C14 | 179.6° | 180.0° |
| C17 | C15 | C16 | C11 | 179.3° | 180.0° |
| C17 | C15 | C14 | C13 | 179.3° | 180.0° |
| C17 | C15 | C14 | H1 | 0.6° | 0.3° |
| C15 | C17 | C18 | H2 | 64.4° | 65.8° |
| C15 | C17 | C18 | H3 | 54.6° | 54.2° |
| C15 | C17 | H4 | H5 | 118.6° | 120.0° |
| C17 | C15 | C16 | H6 | 0.7° | 0.0° |
| C15 | C16 | C11 | H6 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.3° | 0.0° |
| C15 | C16 | C11 | C09 | 179.9° | 180.0° |
| C15 | C16 | C11 | C12 | 0.1° | 0.2° |
| C16 | C15 | C14 | H1 | 179.7° | 179.6° |
| C16 | C15 | C17 | H4 | 26.6° | 150.0° |
| C16 | C15 | C17 | H5 | 92.5° | 30.0° |
| C14 | C15 | C16 | C11 | 0.3° | 0.1° |
| C15 | C14 | C13 | H1 | 180.0° | 179.6° |
| C15 | C14 | C13 | C12 | 0.0° | 0.4° |
| C15 | C14 | C13 | F13 | 179.5° | 179.7° |
| C14 | C15 | C17 | H4 | 153.8° | 30.0° |
| C14 | C15 | C17 | H5 | 87.1° | 150.0° |
| C14 | C15 | C16 | H6 | 179.7° | 180.0° |
| C16 | C11 | C09 | C08 | 0.0° | 99.9° |
| C16 | C11 | C09 | C12 | 180.0° | 179.8° |
| C16 | C11 | C12 | C13 | 0.2° | 0.6° |
| C16 | C11 | C12 | F12 | 180.0° | 179.9° |
| C16 | C11 | C09 | H24 | 120.8° | 140.0° |
| C16 | C11 | C09 | H25 | 120.6° | 20.1° |
| C14 | C13 | C12 | C11 | 0.2° | 0.6° |
| C14 | C13 | C12 | F13 | 179.5° | 179.9° |
| C14 | C13 | C12 | F12 | 180.0° | 180.0° |
| C06 | C08 | C09 | H22 | 118.2° | 120.0° |
| C06 | C08 | C09 | H23 | 118.2° | 120.0° |
| C08 | C06 | N01 | C05 | 175.0° | 180.0° |
| C08 | C06 | N01 | C02 | 176.3° | 180.0° |
| C06 | C08 | C09 | C11 | 175.5° | 180.0° |
| C08 | C06 | C05 | C04 | 176.5° | 180.0° |
| C08 | C06 | C05 | H18 | 3.5° | 0.0° |
| C06 | C08 | H22 | H23 | 125.0° | 120.0° |
| C06 | C08 | C09 | H24 | 63.8° | 60.0° |
| C06 | C08 | C09 | H25 | 54.8° | 60.0° |
| C09 | C08 | C06 | N01 | 84.3° | 55.0° |
| C08 | C09 | C11 | H24 | 120.7° | 120.1° |
| C08 | C09 | C11 | H25 | 120.7° | 120.0° |
| C08 | C09 | C11 | C12 | 180.0° | 80.3° |
| C09 | C08 | C06 | C05 | 90.7° | 125.0° |
| C09 | C08 | H22 | H23 | 125.0° | 120.0° |
| C08 | C09 | H24 | H25 | 117.8° | 120.0° |
| N02 | C02 | N01 | C06 | 179.3° | 179.7° |
| N02 | C02 | N01 | C03 | 179.1° | 179.7° |
| N02 | C02 | C03 | C04 | 179.6° | 179.7° |
| N02 | C02 | C03 | H17 | 0.4° | 0.3° |
| C02 | N02 | H26 | H27 | 120.0° | 180.0° |
| C06 | N01 | C02 | C03 | 0.2° | 0.0° |
| N01 | C06 | C05 | C04 | 1.6° | 0.1° |
| N01 | C06 | C05 | H18 | 178.4° | 179.9° |
| N01 | C06 | C08 | H22 | 33.9° | 65.0° |
| N01 | C06 | C08 | H23 | 157.4° | 175.0° |
| C02 | N01 | C06 | C05 | 1.3° | 0.0° |
| N01 | C02 | C03 | C04 | 1.3° | 0.0° |
| N01 | C02 | C03 | H17 | 178.7° | 180.0° |
| N01 | C02 | N02 | H26 | 0.0° | 179.7° |
| N01 | C02 | N02 | H27 | 120.0° | 0.3° |
| C09 | C11 | C12 | C13 | 179.8° | 179.7° |
| C09 | C11 | C12 | F12 | 0.0° | 0.3° |
| C09 | C11 | C16 | H6 | 0.1° | 0.1° |
| C11 | C09 | C08 | H22 | 57.3° | 60.0° |
| C11 | C09 | C08 | H23 | 66.3° | 60.0° |
| C11 | C09 | H24 | H25 | 117.9° | 120.0° |
| C11 | C12 | C13 | F12 | 179.8° | 179.4° |
| C11 | C12 | C13 | F13 | 179.8° | 179.4° |
| C12 | C11 | C16 | H6 | 179.9° | 179.7° |
| C12 | C11 | C09 | H24 | 59.2° | 39.8° |
| C12 | C11 | C09 | H25 | 59.4° | 159.7° |
| C06 | C05 | C04 | H18 | 180.0° | 180.0° |
| C06 | C05 | C04 | C03 | 0.5° | 0.0° |
| C06 | C05 | C04 | C07 | 179.2° | 180.0° |
| C05 | C06 | C08 | H22 | 151.1° | 115.0° |
| C05 | C06 | C08 | H23 | 27.5° | 5.0° |
| C02 | C03 | C04 | C05 | 1.0° | 0.0° |
| C02 | C03 | C04 | H17 | 180.0° | 180.0° |
| C02 | C03 | C04 | C07 | 179.4° | 180.0° |
| C03 | C02 | N02 | H26 | 179.1° | 0.0° |
| C03 | C02 | N02 | H27 | 60.9° | 180.0° |
| C12 | C13 | C14 | H1 | 180.0° | 180.0° |
| F13 | C13 | C12 | F12 | 0.4° | 0.1° |
| F13 | C13 | C14 | H1 | 0.5° | 0.1° |
| C05 | C04 | C03 | C07 | 179.6° | 179.9° |
| C05 | C04 | C03 | H17 | 179.1° | 180.0° |
| C05 | C04 | C07 | H19 | 89.8° | 90.0° |
| C05 | C04 | C07 | H20 | 150.2° | 30.0° |
| C05 | C04 | C07 | H21 | 30.2° | 149.9° |
| C03 | C04 | C05 | H18 | 179.5° | 180.0° |
| C03 | C04 | C07 | H19 | 89.8° | 90.0° |
| C03 | C04 | C07 | H20 | 30.2° | 150.0° |
| C03 | C04 | C07 | H21 | 150.2° | 30.0° |
| C07 | C04 | C03 | H17 | 0.6° | 0.0° |
| C07 | C04 | C05 | H18 | 0.8° | 0.0° |
| C04 | C07 | H19 | H20 | 120.0° | 120.0° |
| C04 | C07 | H19 | H21 | 120.0° | 120.1° |
| C04 | C07 | H20 | H21 | 120.0° | 120.0° |
| H2 | C18 | C17 | H4 | 175.2° | 174.2° |
| H2 | C18 | C17 | H5 | 56.1° | 54.2° |
| H2 | C18 | C23 | H9 | 91.1° | 176.7° |
| H3 | C18 | C17 | H4 | 65.9° | 65.8° |
| H3 | C18 | C17 | H5 | 175.1° | 174.2° |
| H3 | C18 | C23 | H9 | 27.9° | 63.3° |
| H7 | C22 | C23 | H9 | 175.7° | 56.9° |
| H8 | C22 | C23 | H9 | 55.4° | 176.9° |
| H10 | C25 | C26 | H12 | 52.1° | 177.0° |
| H10 | C25 | C26 | H13 | 172.0° | 56.8° |
| H11 | C25 | C26 | H12 | 66.8° | 57.0° |
| H11 | C25 | C26 | H13 | 53.1° | 63.2° |
| H14 | C27 | H15 | H16 | 120.0° | 120.0° |
| H19 | C07 | H20 | H21 | 120.0° | 120.0° |
| H22 | C08 | C09 | H24 | 178.0° | 60.0° |
| H22 | C08 | C09 | H25 | 63.4° | 180.0° |
| H23 | C08 | C09 | H24 | 54.5° | 180.0° |
| H23 | C08 | C09 | H25 | 173.0° | 60.0° |
