K2U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.42Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.42Å | Aromatic |
| C20 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.55Å | |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | S13 | sing | 1.81Å | 1.80Å | |
| C10 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| S13 | C11 | sing | 1.81Å | 1.82Å | |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.52Å | |
| O12 | C11 | sing | 1.43Å | 1.41Å | |
| C11 | C3 | sing | 1.53Å | 1.57Å | |
| C4 | C3 | sing | 1.53Å | 1.56Å | |
| C3 | C2 | sing | 1.53Å | 1.57Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| O21 | C1 | doub | 1.21Å | 1.33Å | |
| C1 | O22 | sing | 1.34Å | 1.27Å | |
| O22 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| O12 | H13 | sing | 0.97Å | 0.95Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C18 | C19 | 119.4° | 120.0° |
| C18 | C17 | C16 | 121.0° | 120.0° |
| C18 | C17 | H17 | 119.5° | 120.0° |
| C17 | C18 | H18 | 120.3° | 120.0° |
| C18 | C19 | C20 | 119.7° | 120.0° |
| C19 | C18 | H18 | 120.3° | 120.0° |
| C18 | C19 | H19 | 120.1° | 120.0° |
| C17 | C16 | C15 | 120.3° | 120.0° |
| C17 | C16 | H16 | 119.8° | 120.0° |
| C16 | C17 | H17 | 119.5° | 120.0° |
| C19 | C20 | C15 | 121.8° | 120.0° |
| C20 | C19 | H19 | 120.2° | 120.1° |
| C19 | C20 | H20 | 119.1° | 120.0° |
| C16 | C15 | C20 | 117.8° | 120.0° |
| C16 | C15 | C14 | 122.5° | 120.0° |
| C15 | C16 | H16 | 119.9° | 120.0° |
| C20 | C15 | C14 | 119.8° | 120.0° |
| C15 | C20 | H20 | 119.1° | 120.0° |
| C15 | C14 | S13 | 116.5° | 109.5° |
| C15 | C14 | H14 | 107.7° | 109.5° |
| C15 | C14 | H15 | 107.7° | 109.5° |
| C8 | C9 | C10 | 120.7° | 120.0° |
| C9 | C8 | C7 | 118.2° | 120.0° |
| C9 | C8 | H9 | 120.9° | 120.0° |
| C8 | C9 | H10 | 119.7° | 120.0° |
| C9 | C10 | C5 | 121.1° | 119.9° |
| C10 | C9 | H10 | 119.7° | 119.9° |
| C9 | C10 | H11 | 119.5° | 120.0° |
| C8 | C7 | C6 | 120.4° | 120.0° |
| C8 | C7 | H8 | 119.8° | 120.0° |
| C7 | C8 | H9 | 120.9° | 120.0° |
| C14 | S13 | C11 | 119.5° | 103.0° |
| S13 | C14 | H14 | 107.7° | 109.5° |
| S13 | C14 | H15 | 107.7° | 109.5° |
| C10 | C5 | C6 | 117.2° | 120.1° |
| C10 | C5 | C4 | 125.7° | 120.0° |
| C5 | C10 | H11 | 119.5° | 120.0° |
| C7 | C6 | C5 | 122.5° | 120.0° |
| C7 | C6 | H7 | 118.8° | 119.9° |
| C6 | C7 | H8 | 119.8° | 120.0° |
| S13 | C11 | O12 | 107.0° | 109.4° |
| S13 | C11 | C3 | 121.6° | 109.5° |
| S13 | C11 | H12 | 104.1° | 109.5° |
| C6 | C5 | C4 | 117.1° | 120.0° |
| C5 | C6 | H7 | 118.8° | 120.1° |
| C5 | C4 | C3 | 122.1° | 109.4° |
| C5 | C4 | H5 | 106.2° | 109.5° |
| C5 | C4 | H6 | 106.2° | 109.5° |
| O12 | C11 | C3 | 108.8° | 109.5° |
| O12 | C11 | H12 | 108.3° | 109.5° |
| C11 | O12 | H13 | 109.5° | 114.0° |
| C11 | C3 | C4 | 119.2° | 109.5° |
| C11 | C3 | C2 | 111.8° | 109.4° |
| C11 | C3 | H4 | 107.6° | 109.5° |
| C3 | C11 | H12 | 106.3° | 109.5° |
| C4 | C3 | C2 | 102.1° | 109.5° |
| C4 | C3 | H4 | 107.8° | 109.5° |
| C3 | C4 | H5 | 106.2° | 109.4° |
| C3 | C4 | H6 | 106.2° | 109.5° |
| C3 | C2 | C1 | 116.8° | 109.5° |
| C3 | C2 | H2 | 107.6° | 109.5° |
| C3 | C2 | H3 | 107.6° | 109.5° |
| C2 | C3 | H4 | 107.6° | 109.5° |
| C2 | C1 | O21 | 104.7° | 120.0° |
| C2 | C1 | O22 | 135.5° | 120.0° |
| C1 | C2 | H2 | 107.6° | 109.5° |
| C1 | C2 | H3 | 107.6° | 109.5° |
| O21 | C1 | O22 | 119.8° | 120.0° |
| C1 | O22 | H1 | 109.5° | 117.0° |
| H2 | C2 | H3 | 109.5° | 109.4° |
| H5 | C4 | H6 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C18 | C17 | C16 | H17 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.4° | 0.2° |
| C18 | C17 | C16 | C15 | 0.7° | 0.0° |
| C18 | C17 | C16 | H16 | 179.4° | 180.0° |
| C17 | C18 | C19 | H19 | 179.6° | 180.0° |
| C19 | C18 | C17 | C16 | 0.2° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.8° |
| C18 | C19 | C20 | C15 | 0.1° | 0.6° |
| C19 | C18 | C17 | H17 | 179.8° | 180.0° |
| C18 | C19 | C20 | H20 | 179.9° | 180.0° |
| C17 | C16 | C15 | H16 | 180.0° | 180.0° |
| C17 | C16 | C15 | C20 | 1.2° | 0.3° |
| C17 | C16 | C15 | C14 | 179.0° | 180.0° |
| C16 | C17 | C18 | H18 | 179.8° | 180.0° |
| C19 | C20 | C15 | C16 | 0.9° | 0.6° |
| C19 | C20 | C15 | H20 | 180.0° | 179.4° |
| C19 | C20 | C15 | C14 | 179.2° | 179.7° |
| C20 | C19 | C18 | H18 | 179.5° | 179.8° |
| C16 | C15 | C20 | C14 | 179.8° | 179.7° |
| C16 | C15 | C14 | S13 | 42.4° | 90.0° |
| C16 | C15 | C14 | H14 | 78.7° | 30.0° |
| C16 | C15 | C14 | H15 | 163.4° | 150.0° |
| C15 | C16 | C17 | H17 | 179.3° | 180.0° |
| C16 | C15 | C20 | H20 | 179.1° | 180.0° |
| C20 | C15 | C14 | S13 | 137.8° | 90.3° |
| C20 | C15 | C14 | H14 | 101.2° | 149.7° |
| C20 | C15 | C14 | H15 | 16.7° | 29.7° |
| C20 | C15 | C16 | H16 | 178.8° | 179.7° |
| C15 | C20 | C19 | H19 | 179.9° | 179.7° |
| C15 | C14 | S13 | H14 | 121.0° | 120.0° |
| C15 | C14 | S13 | H15 | 121.0° | 120.1° |
| C15 | C14 | S13 | C11 | 102.0° | 180.0° |
| C15 | C14 | H14 | H15 | 116.8° | 120.0° |
| C14 | C15 | C16 | H16 | 1.0° | 0.0° |
| C14 | C15 | C20 | H20 | 0.8° | 0.3° |
| C8 | C9 | C10 | H10 | 180.0° | 179.6° |
| C9 | C8 | C7 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C5 | 1.6° | 0.7° |
| C9 | C8 | C7 | C6 | 1.2° | 0.0° |
| C9 | C8 | C7 | H8 | 178.8° | 179.9° |
| C8 | C9 | C10 | H11 | 178.4° | 180.0° |
| C10 | C9 | C8 | C7 | 2.0° | 0.4° |
| C9 | C10 | C5 | H11 | 180.0° | 179.3° |
| C9 | C10 | C5 | C6 | 0.4° | 0.7° |
| C9 | C10 | C5 | C4 | 178.4° | 179.7° |
| C10 | C9 | C8 | H9 | 178.1° | 179.7° |
| C8 | C7 | C6 | H8 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.1° | 0.0° |
| C8 | C7 | C6 | H7 | 179.9° | 180.0° |
| C7 | C8 | C9 | H10 | 178.0° | 180.0° |
| C14 | S13 | C11 | O12 | 22.4° | 70.0° |
| C14 | S13 | C11 | C3 | 148.2° | 170.0° |
| C14 | S13 | C11 | H12 | 92.1° | 50.0° |
| S13 | C14 | H14 | H15 | 116.8° | 120.0° |
| C10 | C5 | C6 | C7 | 0.3° | 0.3° |
| C10 | C5 | C6 | C4 | 178.1° | 179.7° |
| C10 | C5 | C4 | C3 | 48.0° | 84.5° |
| C10 | C5 | C4 | H5 | 73.7° | 155.6° |
| C10 | C5 | C4 | H6 | 169.8° | 35.5° |
| C10 | C5 | C6 | H7 | 179.7° | 179.7° |
| C5 | C10 | C9 | H10 | 178.4° | 179.7° |
| C7 | C6 | C5 | H7 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 177.8° | 180.0° |
| C6 | C7 | C8 | H9 | 178.8° | 180.0° |
| S13 | C11 | O12 | C3 | 133.1° | 120.0° |
| S13 | C11 | O12 | H12 | 111.7° | 120.0° |
| S13 | C11 | C3 | H12 | 118.6° | 120.0° |
| S13 | C11 | C3 | C4 | 88.3° | 180.0° |
| S13 | C11 | C3 | C2 | 152.8° | 60.0° |
| S13 | C11 | C3 | H4 | 34.8° | 59.9° |
| S13 | C11 | O12 | H13 | 180.0° | 60.1° |
| C11 | S13 | C14 | H14 | 137.0° | 60.0° |
| C11 | S13 | C14 | H15 | 19.0° | 59.9° |
| C6 | C5 | C4 | C3 | 134.0° | 95.9° |
| C6 | C5 | C4 | H5 | 104.2° | 24.1° |
| C6 | C5 | C4 | H6 | 12.3° | 144.2° |
| C5 | C6 | C7 | H8 | 180.0° | 180.0° |
| C6 | C5 | C10 | H11 | 179.6° | 180.0° |
| C5 | C4 | C3 | C11 | 74.2° | 175.1° |
| C5 | C4 | C3 | H5 | 121.8° | 120.0° |
| C5 | C4 | C3 | H6 | 121.7° | 120.0° |
| C5 | C4 | C3 | C2 | 162.0° | 64.9° |
| C5 | C4 | C3 | H4 | 48.7° | 55.1° |
| C5 | C4 | H5 | H6 | 114.3° | 120.1° |
| C4 | C5 | C6 | H7 | 2.2° | 0.0° |
| C4 | C5 | C10 | H11 | 1.7° | 0.3° |
| O12 | C11 | C3 | H12 | 116.5° | 120.0° |
| O12 | C11 | C3 | C4 | 36.6° | 60.0° |
| O12 | C11 | C3 | C2 | 82.3° | 180.0° |
| O12 | C11 | C3 | H4 | 159.7° | 60.0° |
| C11 | C3 | C4 | C2 | 123.8° | 120.0° |
| C11 | C3 | C4 | H4 | 123.0° | 120.0° |
| C11 | C3 | C2 | H4 | 118.0° | 120.0° |
| C11 | C3 | C2 | C1 | 124.7° | 62.4° |
| C11 | C3 | C2 | H2 | 3.7° | 57.7° |
| C11 | C3 | C2 | H3 | 114.2° | 177.6° |
| C11 | C3 | C4 | H5 | 47.5° | 64.9° |
| C11 | C3 | C4 | H6 | 164.0° | 55.1° |
| C3 | C11 | O12 | H13 | 46.9° | 59.9° |
| C4 | C3 | C2 | H4 | 113.4° | 120.0° |
| C4 | C3 | C2 | C1 | 106.7° | 57.6° |
| C4 | C3 | C2 | H2 | 132.3° | 177.6° |
| C4 | C3 | C2 | H3 | 14.4° | 62.4° |
| C3 | C4 | H5 | H6 | 114.3° | 120.0° |
| C4 | C3 | C11 | H12 | 153.1° | 60.0° |
| C3 | C2 | C1 | H2 | 121.1° | 120.0° |
| C3 | C2 | C1 | H3 | 121.1° | 120.0° |
| C3 | C2 | C1 | O21 | 62.5° | 5.8° |
| C3 | C2 | C1 | O22 | 119.2° | 174.1° |
| C3 | C2 | H2 | H3 | 116.7° | 120.0° |
| C2 | C3 | C4 | H5 | 76.2° | 55.1° |
| C2 | C3 | C4 | H6 | 40.2° | 175.1° |
| C2 | C3 | C11 | H12 | 34.2° | 60.0° |
| C2 | C1 | O21 | O22 | 178.6° | 180.0° |
| C2 | C1 | O22 | H1 | 178.1° | 179.9° |
| C1 | C2 | H2 | H3 | 116.7° | 120.0° |
| C1 | C2 | C3 | H4 | 6.7° | 177.7° |
| O21 | C1 | O22 | H1 | 0.0° | 0.0° |
| O21 | C1 | C2 | H2 | 58.5° | 114.2° |
| O21 | C1 | C2 | H3 | 176.4° | 125.9° |
| O22 | C1 | C2 | H2 | 119.8° | 65.8° |
| O22 | C1 | C2 | H3 | 1.9° | 54.1° |
| H2 | C2 | C3 | H4 | 114.3° | 62.3° |
| H3 | C2 | C3 | H4 | 127.8° | 57.7° |
| H4 | C3 | C4 | H5 | 170.5° | 175.1° |
| H4 | C3 | C4 | H6 | 73.0° | 64.9° |
| H4 | C3 | C11 | H12 | 83.8° | 179.9° |
| H7 | C6 | C7 | H8 | 0.1° | 0.0° |
| H8 | C7 | C8 | H9 | 1.2° | 0.0° |
| H9 | C8 | C9 | H10 | 1.9° | 0.1° |
| H10 | C9 | C10 | H11 | 1.6° | 0.4° |
| H12 | C11 | O12 | H13 | 68.3° | 180.0° |
| H16 | C16 | C17 | H17 | 0.7° | 0.0° |
| H17 | C17 | C18 | H18 | 0.2° | 0.0° |
| H18 | C18 | C19 | H19 | 0.4° | 0.0° |
| H19 | C19 | C20 | H20 | 0.1° | 0.3° |
