5K2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O02 | C21 | sing | 1.36Å | 1.36Å | |
| C20 | C21 | doub | 1.39Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.42Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.41Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C23 | sing | 1.39Å | 1.42Å | Aromatic |
| C18 | C11 | sing | 1.48Å | 1.42Å | |
| C11 | C12 | sing | 1.48Å | 1.41Å | |
| C11 | C10 | doub | 1.34Å | 1.43Å | |
| C12 | C17 | doub | 1.39Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.42Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.42Å | Aromatic |
| C15 | O01 | sing | 1.36Å | 1.36Å | |
| C09 | C10 | sing | 1.51Å | 1.42Å | |
| C09 | C08 | sing | 1.51Å | 1.40Å | |
| C10 | C01 | sing | 1.52Å | 1.42Å | |
| C07 | C08 | doub | 1.39Å | 1.41Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.41Å | Aromatic |
| C08 | C03 | sing | 1.38Å | 1.43Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.41Å | Aromatic |
| C01 | C02 | sing | 1.53Å | 1.55Å | |
| C03 | C02 | sing | 1.51Å | 1.40Å | |
| C03 | C04 | doub | 1.39Å | 1.42Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C02 | H2 | sing | 1.09Å | 1.10Å | |
| C02 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | H7 | sing | 1.08Å | 1.08Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| O01 | H13 | sing | 0.97Å | 0.95Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| O02 | H18 | sing | 0.97Å | 0.95Å | |
| C22 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | H20 | sing | 1.08Å | 1.08Å | |
| C01 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O02 | C21 | C20 | 119.8° | 119.9° |
| O02 | C21 | C22 | 118.7° | 119.9° |
| C21 | O02 | H18 | 109.5° | 114.0° |
| C21 | C20 | C19 | 118.6° | 120.1° |
| C20 | C21 | C22 | 121.4° | 120.1° |
| C21 | C20 | H17 | 120.7° | 119.9° |
| C20 | C19 | C18 | 120.9° | 119.9° |
| C20 | C19 | H16 | 119.5° | 120.1° |
| C19 | C20 | H17 | 120.7° | 120.0° |
| C21 | C22 | C23 | 119.4° | 120.1° |
| C21 | C22 | H19 | 120.3° | 120.0° |
| C19 | C18 | C23 | 119.3° | 119.9° |
| C19 | C18 | C11 | 118.8° | 120.1° |
| C18 | C19 | H16 | 119.6° | 120.0° |
| C22 | C23 | C18 | 120.3° | 119.9° |
| C23 | C22 | H19 | 120.3° | 120.0° |
| C22 | C23 | H20 | 119.8° | 120.0° |
| C23 | C18 | C11 | 121.9° | 120.1° |
| C18 | C23 | H20 | 119.8° | 120.1° |
| C18 | C11 | C12 | 116.3° | 120.0° |
| C18 | C11 | C10 | 123.6° | 119.9° |
| C12 | C11 | C10 | 119.2° | 120.0° |
| C11 | C12 | C17 | 120.5° | 120.0° |
| C11 | C12 | C13 | 119.6° | 120.1° |
| C11 | C10 | C09 | 118.8° | 121.6° |
| C11 | C10 | C01 | 115.8° | 121.6° |
| C17 | C12 | C13 | 119.9° | 119.9° |
| C12 | C17 | C16 | 119.8° | 119.9° |
| C12 | C17 | H15 | 120.1° | 120.0° |
| C12 | C13 | C14 | 120.4° | 119.9° |
| C12 | C13 | H11 | 119.8° | 120.1° |
| C17 | C16 | C15 | 119.0° | 120.1° |
| C17 | C16 | H14 | 120.5° | 120.0° |
| C16 | C17 | H15 | 120.1° | 120.0° |
| C13 | C14 | C15 | 118.6° | 120.1° |
| C14 | C13 | H11 | 119.8° | 120.0° |
| C13 | C14 | H12 | 120.7° | 120.0° |
| C16 | C15 | C14 | 122.3° | 120.1° |
| C16 | C15 | O01 | 119.7° | 119.9° |
| C15 | C16 | H14 | 120.5° | 120.0° |
| C14 | C15 | O01 | 117.9° | 120.0° |
| C15 | C14 | H12 | 120.7° | 119.9° |
| C15 | O01 | H13 | 109.5° | 113.9° |
| C10 | C09 | C08 | 117.4° | 109.5° |
| C09 | C10 | C01 | 120.8° | 116.8° |
| C10 | C09 | H8 | 107.4° | 109.4° |
| C10 | C09 | H9 | 107.4° | 109.4° |
| C09 | C08 | C07 | 118.7° | 117.2° |
| C09 | C08 | C03 | 121.6° | 122.9° |
| C08 | C09 | H8 | 107.5° | 109.5° |
| C08 | C09 | H9 | 107.5° | 109.5° |
| C10 | C01 | C02 | 118.1° | 107.6° |
| C10 | C01 | H1 | 107.3° | 109.8° |
| C10 | C01 | H21 | 107.3° | 109.9° |
| C08 | C07 | C06 | 119.8° | 120.7° |
| C07 | C08 | C03 | 119.7° | 119.8° |
| C08 | C07 | H7 | 120.1° | 119.7° |
| C07 | C06 | C05 | 120.6° | 119.6° |
| C07 | C06 | H6 | 119.7° | 120.2° |
| C06 | C07 | H7 | 120.1° | 119.6° |
| C08 | C03 | C02 | 121.3° | 123.7° |
| C08 | C03 | C04 | 120.0° | 119.4° |
| C06 | C05 | C04 | 120.0° | 119.8° |
| C06 | C05 | H5 | 120.0° | 120.1° |
| C05 | C06 | H6 | 119.7° | 120.2° |
| C01 | C02 | C03 | 113.8° | 111.4° |
| C02 | C01 | H1 | 107.3° | 109.8° |
| C01 | C02 | H2 | 108.4° | 109.1° |
| C01 | C02 | H3 | 108.4° | 109.1° |
| C02 | C01 | H21 | 107.3° | 109.9° |
| C02 | C03 | C04 | 118.7° | 116.9° |
| C03 | C02 | H2 | 108.4° | 109.1° |
| C03 | C02 | H3 | 108.4° | 109.1° |
| C03 | C04 | C05 | 120.0° | 120.7° |
| C03 | C04 | H4 | 120.0° | 119.7° |
| C05 | C04 | H4 | 120.0° | 119.6° |
| C04 | C05 | H5 | 120.0° | 120.1° |
| H1 | C01 | H21 | 109.5° | 109.8° |
| H2 | C02 | H3 | 109.5° | 109.1° |
| H8 | C09 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O02 | C21 | C20 | C22 | 179.8° | 180.0° |
| O02 | C21 | C20 | C19 | 179.9° | 180.0° |
| O02 | C21 | C22 | C23 | 179.8° | 180.0° |
| O02 | C21 | C20 | H17 | 0.1° | 0.0° |
| O02 | C21 | C22 | H19 | 0.1° | 0.0° |
| C21 | C20 | C19 | H17 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 0.1° | 0.0° |
| C20 | C21 | C22 | C23 | 0.3° | 0.0° |
| C21 | C20 | C19 | H16 | 179.9° | 180.0° |
| C20 | C21 | O02 | H18 | 180.0° | 90.1° |
| C20 | C21 | C22 | H19 | 179.7° | 179.9° |
| C19 | C20 | C21 | C22 | 0.1° | 0.0° |
| C20 | C19 | C18 | H16 | 180.0° | 180.0° |
| C20 | C19 | C18 | C23 | 0.3° | 0.0° |
| C20 | C19 | C18 | C11 | 179.3° | 179.8° |
| C21 | C22 | C23 | H19 | 180.0° | 180.0° |
| C21 | C22 | C23 | C18 | 0.6° | 0.0° |
| C22 | C21 | C20 | H17 | 179.9° | 180.0° |
| C22 | C21 | O02 | H18 | 0.1° | 90.0° |
| C21 | C22 | C23 | H20 | 179.4° | 179.7° |
| C19 | C18 | C23 | C22 | 0.6° | 0.0° |
| C19 | C18 | C23 | C11 | 179.0° | 179.8° |
| C19 | C18 | C11 | C12 | 37.2° | 115.3° |
| C19 | C18 | C11 | C10 | 153.6° | 64.8° |
| C18 | C19 | C20 | H17 | 179.9° | 180.0° |
| C19 | C18 | C23 | H20 | 179.4° | 179.7° |
| C22 | C23 | C18 | H20 | 180.0° | 179.6° |
| C22 | C23 | C18 | C11 | 179.5° | 179.8° |
| C23 | C18 | C11 | C12 | 141.7° | 64.9° |
| C23 | C18 | C11 | C10 | 27.4° | 115.0° |
| C23 | C18 | C19 | H16 | 179.7° | 179.9° |
| C18 | C23 | C22 | H19 | 179.5° | 180.0° |
| C18 | C11 | C12 | C10 | 169.6° | 179.9° |
| C18 | C11 | C12 | C17 | 61.4° | 65.0° |
| C18 | C11 | C12 | C13 | 117.4° | 115.2° |
| C18 | C11 | C10 | C09 | 42.1° | 180.0° |
| C18 | C11 | C10 | C01 | 161.8° | 0.0° |
| C11 | C18 | C19 | H16 | 0.7° | 0.2° |
| C11 | C18 | C23 | H20 | 0.4° | 0.1° |
| C11 | C12 | C17 | C13 | 178.8° | 179.7° |
| C11 | C12 | C17 | C16 | 179.6° | 179.8° |
| C11 | C12 | C13 | C14 | 179.7° | 179.9° |
| C12 | C11 | C10 | C09 | 149.1° | 0.1° |
| C12 | C11 | C10 | C01 | 7.1° | 180.0° |
| C11 | C12 | C13 | H11 | 0.3° | 0.0° |
| C11 | C12 | C17 | H15 | 0.4° | 0.0° |
| C10 | C11 | C12 | C17 | 108.2° | 115.0° |
| C10 | C11 | C12 | C13 | 72.9° | 64.7° |
| C11 | C10 | C09 | C01 | 154.9° | 180.0° |
| C11 | C10 | C09 | C08 | 140.7° | 137.7° |
| C11 | C10 | C01 | C02 | 163.7° | 117.7° |
| C11 | C10 | C01 | H1 | 42.5° | 1.8° |
| C11 | C10 | C09 | H8 | 98.1° | 102.3° |
| C11 | C10 | C09 | H9 | 19.6° | 17.6° |
| C11 | C10 | C01 | H21 | 75.1° | 122.7° |
| C12 | C17 | C16 | H15 | 180.0° | 179.8° |
| C17 | C12 | C13 | C14 | 0.9° | 0.2° |
| C12 | C17 | C16 | C15 | 0.4° | 0.5° |
| C17 | C12 | C13 | H11 | 179.1° | 179.8° |
| C12 | C17 | C16 | H14 | 179.6° | 179.7° |
| C13 | C12 | C17 | C16 | 0.8° | 0.5° |
| C12 | C13 | C14 | H11 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.5° | 0.1° |
| C12 | C13 | C14 | H12 | 179.5° | 180.0° |
| C13 | C12 | C17 | H15 | 179.3° | 179.7° |
| C17 | C16 | C15 | H14 | 180.0° | 179.7° |
| C17 | C16 | C15 | C14 | 0.1° | 0.2° |
| C17 | C16 | C15 | O01 | 179.9° | 179.8° |
| C13 | C14 | C15 | C16 | 0.2° | 0.1° |
| C13 | C14 | C15 | H12 | 180.0° | 179.9° |
| C13 | C14 | C15 | O01 | 179.9° | 179.9° |
| C16 | C15 | C14 | O01 | 180.0° | 180.0° |
| C16 | C15 | C14 | H12 | 179.8° | 180.0° |
| C16 | C15 | O01 | H13 | 180.0° | 90.0° |
| C15 | C16 | C17 | H15 | 179.6° | 179.7° |
| C15 | C14 | C13 | H11 | 179.4° | 180.0° |
| C14 | C15 | O01 | H13 | 0.0° | 90.0° |
| C14 | C15 | C16 | H14 | 179.9° | 180.0° |
| O01 | C15 | C14 | H12 | 0.1° | 0.0° |
| O01 | C15 | C16 | H14 | 0.1° | 0.0° |
| C10 | C09 | C08 | H8 | 121.1° | 119.9° |
| C10 | C09 | C08 | H9 | 121.1° | 120.0° |
| C10 | C09 | C08 | C07 | 161.1° | 170.0° |
| C10 | C09 | C08 | C03 | 19.1° | 10.9° |
| C09 | C10 | C01 | C02 | 8.0° | 62.3° |
| C09 | C10 | C01 | H1 | 113.2° | 178.2° |
| C10 | C09 | H8 | H9 | 116.4° | 119.9° |
| C09 | C10 | C01 | H21 | 129.3° | 57.3° |
| C08 | C09 | C10 | C01 | 14.2° | 42.3° |
| C09 | C08 | C07 | C03 | 179.8° | 179.2° |
| C09 | C08 | C07 | C06 | 179.8° | 178.5° |
| C09 | C08 | C03 | C02 | 0.2° | 1.8° |
| C09 | C08 | C03 | C04 | 179.7° | 178.3° |
| C09 | C08 | C07 | H7 | 0.2° | 1.4° |
| C08 | C09 | H8 | H9 | 116.4° | 120.1° |
| C10 | C01 | C02 | H1 | 121.2° | 119.5° |
| C10 | C01 | C02 | H21 | 121.2° | 119.6° |
| C10 | C01 | C02 | C03 | 25.8° | 47.7° |
| C10 | C01 | H1 | H21 | 116.1° | 120.9° |
| C10 | C01 | C02 | H2 | 146.4° | 168.2° |
| C10 | C01 | C02 | H3 | 94.9° | 72.8° |
| C01 | C10 | C09 | H8 | 106.9° | 77.7° |
| C01 | C10 | C09 | H9 | 135.4° | 162.3° |
| C08 | C07 | C06 | H7 | 180.0° | 179.9° |
| C08 | C07 | C06 | C05 | 0.0° | 0.1° |
| C07 | C08 | C03 | C02 | 179.5° | 179.0° |
| C07 | C08 | C03 | C04 | 0.1° | 0.8° |
| C08 | C07 | C06 | H6 | 179.9° | 179.9° |
| C07 | C08 | C09 | H8 | 77.7° | 70.1° |
| C07 | C08 | C09 | H9 | 40.0° | 49.9° |
| C06 | C07 | C08 | C03 | 0.0° | 0.7° |
| C07 | C06 | C05 | H6 | 180.0° | 180.0° |
| C07 | C06 | C05 | C04 | 0.1° | 0.3° |
| C07 | C06 | C05 | H5 | 179.9° | 179.7° |
| C08 | C03 | C02 | C01 | 22.0° | 21.4° |
| C08 | C03 | C02 | C04 | 179.5° | 179.8° |
| C08 | C03 | C04 | C05 | 0.2° | 0.4° |
| C08 | C03 | C02 | H2 | 142.6° | 141.9° |
| C08 | C03 | C02 | H3 | 98.6° | 99.0° |
| C08 | C03 | C04 | H4 | 179.8° | 179.5° |
| C03 | C08 | C07 | H7 | 180.0° | 179.4° |
| C03 | C08 | C09 | H8 | 102.0° | 109.1° |
| C03 | C08 | C09 | H9 | 140.2° | 130.9° |
| C06 | C05 | C04 | C03 | 0.2° | 0.1° |
| C06 | C05 | C04 | H5 | 180.0° | 179.9° |
| C06 | C05 | C04 | H4 | 179.8° | 180.0° |
| C05 | C06 | C07 | H7 | 180.0° | 180.0° |
| C01 | C02 | C03 | H2 | 120.6° | 120.4° |
| C01 | C02 | C03 | H3 | 120.6° | 120.5° |
| C01 | C02 | C03 | C04 | 158.6° | 158.7° |
| C02 | C01 | H1 | H21 | 116.1° | 121.0° |
| C01 | C02 | H2 | H3 | 118.0° | 119.0° |
| C02 | C03 | C04 | C05 | 179.7° | 179.4° |
| C03 | C02 | C01 | H1 | 95.5° | 167.2° |
| C03 | C02 | H2 | H3 | 118.1° | 119.1° |
| C02 | C03 | C04 | H4 | 0.4° | 0.7° |
| C03 | C02 | C01 | H21 | 147.0° | 71.9° |
| C03 | C04 | C05 | H4 | 180.0° | 179.9° |
| C04 | C03 | C02 | H2 | 37.9° | 38.3° |
| C04 | C03 | C02 | H3 | 80.8° | 80.8° |
| C03 | C04 | C05 | H5 | 179.8° | 179.8° |
| C04 | C05 | C06 | H6 | 179.9° | 179.7° |
| H1 | C01 | C02 | H2 | 25.2° | 72.4° |
| H1 | C01 | C02 | H3 | 143.9° | 46.7° |
| H2 | C02 | C01 | H21 | 92.4° | 48.6° |
| H3 | C02 | C01 | H21 | 26.3° | 167.6° |
| H4 | C04 | C05 | H5 | 0.2° | 0.1° |
| H5 | C05 | C06 | H6 | 0.1° | 0.3° |
| H6 | C06 | C07 | H7 | 0.1° | 0.0° |
| H11 | C13 | C14 | H12 | 0.6° | 0.1° |
| H14 | C16 | C17 | H15 | 0.4° | 0.1° |
| H16 | C19 | C20 | H17 | 0.1° | 0.0° |
| H19 | C22 | C23 | H20 | 0.6° | 0.4° |
