K0U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.37Å | Aromatic |
| C2 | C5 | sing | 1.38Å | 1.43Å | Aromatic |
| C3 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C6 | doub | 1.38Å | 1.36Å | Aromatic |
| C3 | S9 | sing | 1.76Å | 1.75Å | |
| S9 | C11 | sing | 1.81Å | 1.78Å | |
| C11 | C12 | sing | 1.51Å | 1.49Å | |
| C11 | C13 | sing | 1.53Å | 1.50Å | |
| C13 | C14 | sing | 1.53Å | 1.49Å | |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| C12 | O16 | doub | 1.21Å | 1.30Å | |
| C12 | O17 | sing | 1.34Å | 1.29Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | H25 | sing | 1.09Å | 1.10Å | |
| C15 | H27 | sing | 1.09Å | 1.10Å | |
| C15 | H26 | sing | 1.09Å | 1.10Å | |
| C5 | H18 | sing | 1.08Å | 1.08Å | |
| C6 | H19 | sing | 1.08Å | 1.08Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å | |
| O17 | H7 | sing | 0.97Å | 0.95Å | |
| CL8 | C2 | sing | 1.74Å | 1.73Å | |
| CL10 | C4 | sing | 1.74Å | 1.72Å | |
| CL7 | C1 | sing | 1.74Å | 1.73Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C5 | 119.5° | 120.1° |
| C2 | C1 | C6 | 117.7° | 120.1° |
| C1 | C2 | CL8 | 124.1° | 120.0° |
| C2 | C1 | CL7 | 124.6° | 119.9° |
| C4 | C3 | C5 | 119.7° | 119.9° |
| C3 | C4 | C6 | 120.2° | 119.9° |
| C4 | C3 | S9 | 120.6° | 120.1° |
| C3 | C4 | CL10 | 120.8° | 120.0° |
| C2 | C5 | C3 | 119.6° | 119.9° |
| C2 | C5 | H18 | 120.2° | 120.1° |
| C5 | C2 | CL8 | 116.4° | 120.0° |
| C5 | C3 | S9 | 119.4° | 120.0° |
| C3 | C5 | H18 | 120.2° | 120.1° |
| C1 | C6 | C4 | 122.9° | 120.0° |
| C1 | C6 | H19 | 118.6° | 120.0° |
| C6 | C1 | CL7 | 117.7° | 119.9° |
| C4 | C6 | H19 | 118.5° | 120.0° |
| C6 | C4 | CL10 | 118.8° | 120.0° |
| C3 | S9 | C11 | 106.6° | 103.0° |
| S9 | C11 | C12 | 111.7° | 109.5° |
| S9 | C11 | C13 | 111.8° | 109.5° |
| S9 | C11 | H20 | 105.5° | 109.5° |
| C12 | C11 | C13 | 110.4° | 109.4° |
| C11 | C12 | O16 | 120.9° | 120.0° |
| C11 | C12 | O17 | 116.3° | 120.0° |
| C12 | C11 | H20 | 108.7° | 109.5° |
| C11 | C13 | C14 | 110.3° | 109.4° |
| C11 | C13 | C15 | 111.7° | 109.4° |
| C13 | C11 | H20 | 108.6° | 109.5° |
| C11 | C13 | H21 | 107.2° | 109.5° |
| C14 | C13 | C15 | 113.2° | 109.5° |
| C14 | C13 | H21 | 107.3° | 109.5° |
| C13 | C14 | H23 | 109.5° | 109.5° |
| C13 | C14 | H22 | 109.5° | 109.4° |
| C13 | C14 | H24 | 109.5° | 109.5° |
| C15 | C13 | H21 | 106.9° | 109.5° |
| C13 | C15 | H25 | 109.5° | 109.5° |
| C13 | C15 | H27 | 109.5° | 109.5° |
| C13 | C15 | H26 | 109.5° | 109.5° |
| O16 | C12 | O17 | 122.7° | 120.0° |
| C12 | O17 | H7 | 109.5° | 117.0° |
| H25 | C15 | H27 | 109.5° | 109.4° |
| H25 | C15 | H26 | 109.4° | 109.5° |
| H27 | C15 | H26 | 109.5° | 109.5° |
| H23 | C14 | H22 | 109.5° | 109.5° |
| H23 | C14 | H24 | 109.5° | 109.5° |
| H22 | C14 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C5 | CL8 | 179.6° | 179.9° |
| C1 | C2 | C5 | C3 | 0.9° | 0.1° |
| C2 | C1 | C6 | CL7 | 176.9° | 179.8° |
| C2 | C1 | C6 | C4 | 1.2° | 0.1° |
| C1 | C2 | C5 | H18 | 179.2° | 180.0° |
| C2 | C1 | C6 | H19 | 178.8° | 180.0° |
| C4 | C3 | C5 | C2 | 4.1° | 0.0° |
| C4 | C3 | C5 | S9 | 172.5° | 180.0° |
| C3 | C4 | C6 | C1 | 6.3° | 0.0° |
| C3 | C4 | C6 | CL10 | 176.5° | 179.9° |
| C4 | C3 | S9 | C11 | 162.5° | 174.0° |
| C4 | C3 | C5 | H18 | 175.9° | 180.0° |
| C3 | C4 | C6 | H19 | 173.7° | 180.0° |
| C2 | C5 | C3 | H18 | 180.0° | 180.0° |
| C5 | C2 | C1 | C6 | 2.3° | 0.1° |
| C2 | C5 | C3 | S9 | 176.5° | 180.0° |
| C5 | C2 | C1 | CL7 | 174.4° | 179.7° |
| C5 | C3 | C4 | C6 | 7.6° | 0.0° |
| C5 | C3 | S9 | C11 | 25.1° | 6.1° |
| C3 | C5 | C2 | CL8 | 179.5° | 180.0° |
| C5 | C3 | C4 | CL10 | 176.0° | 180.0° |
| C1 | C6 | C4 | H19 | 180.0° | 180.0° |
| C6 | C1 | C2 | CL8 | 178.1° | 180.0° |
| C1 | C6 | C4 | CL10 | 177.3° | 180.0° |
| C6 | C4 | C3 | S9 | 179.9° | 180.0° |
| C4 | C6 | C1 | CL7 | 178.1° | 179.7° |
| C3 | S9 | C11 | C12 | 67.2° | 70.0° |
| C3 | S9 | C11 | C13 | 168.5° | 170.1° |
| C3 | S9 | C11 | H20 | 50.7° | 50.1° |
| S9 | C3 | C5 | H18 | 3.4° | 0.0° |
| S9 | C3 | C4 | CL10 | 3.7° | 0.1° |
| S9 | C11 | C12 | C13 | 125.0° | 120.0° |
| S9 | C11 | C12 | H20 | 116.0° | 120.0° |
| S9 | C11 | C13 | H20 | 115.9° | 120.0° |
| S9 | C11 | C13 | C14 | 158.7° | 60.1° |
| S9 | C11 | C13 | C15 | 74.5° | 180.0° |
| S9 | C11 | C12 | O16 | 55.0° | 116.2° |
| S9 | C11 | C12 | O17 | 121.7° | 63.8° |
| S9 | C11 | C13 | H21 | 42.3° | 60.0° |
| C12 | C11 | C13 | H20 | 119.1° | 120.0° |
| C12 | C11 | C13 | C14 | 33.7° | 180.0° |
| C12 | C11 | C13 | C15 | 160.5° | 60.0° |
| C11 | C12 | O16 | O17 | 176.5° | 179.9° |
| C12 | C11 | C13 | H21 | 82.7° | 60.0° |
| C11 | C12 | O17 | H7 | 176.7° | 180.0° |
| C11 | C13 | C14 | C15 | 126.0° | 119.9° |
| C11 | C13 | C14 | H21 | 116.4° | 120.0° |
| C11 | C13 | C15 | H21 | 116.9° | 120.0° |
| C13 | C11 | C12 | O16 | 70.0° | 123.9° |
| C13 | C11 | C12 | O17 | 113.3° | 56.2° |
| C11 | C13 | C15 | H25 | 180.0° | 60.0° |
| C11 | C13 | C15 | H27 | 60.0° | 179.9° |
| C11 | C13 | C15 | H26 | 60.0° | 60.1° |
| C11 | C13 | C14 | H23 | 180.0° | 60.1° |
| C11 | C13 | C14 | H22 | 60.0° | 180.0° |
| C11 | C13 | C14 | H24 | 60.0° | 60.0° |
| C14 | C13 | C15 | H21 | 117.9° | 120.1° |
| C14 | C13 | C11 | H20 | 85.4° | 60.0° |
| C14 | C13 | C15 | H25 | 54.8° | 59.9° |
| C14 | C13 | C15 | H27 | 65.2° | 60.0° |
| C14 | C13 | C15 | H26 | 174.8° | 180.0° |
| C13 | C14 | H23 | H22 | 120.0° | 119.9° |
| C13 | C14 | H23 | H24 | 120.0° | 120.1° |
| C13 | C14 | H22 | H24 | 120.0° | 120.0° |
| C15 | C13 | C11 | H20 | 41.5° | 60.0° |
| C13 | C15 | H25 | H27 | 120.0° | 120.0° |
| C13 | C15 | H25 | H26 | 120.0° | 120.0° |
| C13 | C15 | H27 | H26 | 120.0° | 120.0° |
| C15 | C13 | C14 | H23 | 54.1° | 180.0° |
| C15 | C13 | C14 | H22 | 174.1° | 60.1° |
| C15 | C13 | C14 | H24 | 65.9° | 59.9° |
| O16 | C12 | C11 | H20 | 171.0° | 3.9° |
| O16 | C12 | O17 | H7 | 0.0° | 0.1° |
| O17 | C12 | C11 | H20 | 5.6° | 176.2° |
| H20 | C11 | C13 | H21 | 158.2° | 180.0° |
| H21 | C13 | C15 | H25 | 63.0° | 180.0° |
| H21 | C13 | C15 | H27 | 176.9° | 60.1° |
| H21 | C13 | C15 | H26 | 56.9° | 59.9° |
| H21 | C13 | C14 | H23 | 63.5° | 60.0° |
| H21 | C13 | C14 | H22 | 56.4° | 60.0° |
| H21 | C13 | C14 | H24 | 176.4° | 180.0° |
| H25 | C15 | H27 | H26 | 120.0° | 120.0° |
| H18 | C5 | C2 | CL8 | 0.5° | 0.0° |
| H19 | C6 | C4 | CL10 | 2.7° | 0.0° |
| H19 | C6 | C1 | CL7 | 1.8° | 0.2° |
| H23 | C14 | H22 | H24 | 120.0° | 120.1° |
| CL8 | C2 | C1 | CL7 | 5.2° | 0.2° |
