K0U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O17 | C12 | doub | 1.21Å | 1.29Å | |
| O16 | C12 | sing | 1.34Å | 1.30Å | |
| C12 | C11 | sing | 1.51Å | 1.49Å | |
| C14 | C13 | sing | 1.53Å | 1.49Å | |
| CL8 | C2 | sing | 1.74Å | 1.73Å | |
| C11 | C13 | sing | 1.53Å | 1.50Å | |
| C11 | S9 | sing | 1.81Å | 1.78Å | |
| C2 | C5 | doub | 1.38Å | 1.43Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| CL7 | C1 | sing | 1.74Å | 1.73Å | |
| C5 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | S9 | sing | 1.76Å | 1.75Å | |
| C3 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| C6 | C4 | sing | 1.38Å | 1.36Å | Aromatic |
| C4 | CL10 | sing | 1.74Å | 1.72Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| O16 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O17 | C12 | O16 | 122.7° | 120.0° |
| O17 | C12 | C11 | 116.3° | 119.9° |
| O16 | C12 | C11 | 120.9° | 120.0° |
| C12 | O16 | H11 | 109.5° | 117.0° |
| C12 | C11 | C13 | 110.4° | 109.4° |
| C12 | C11 | S9 | 111.7° | 109.5° |
| C12 | C11 | H1 | 108.7° | 109.5° |
| C14 | C13 | C11 | 110.3° | 109.5° |
| C14 | C13 | C15 | 113.2° | 109.5° |
| C14 | C13 | H2 | 107.3° | 109.5° |
| C13 | C14 | H8 | 109.5° | 109.5° |
| C13 | C14 | H9 | 109.5° | 109.5° |
| C13 | C14 | H10 | 109.5° | 109.4° |
| CL8 | C2 | C5 | 116.4° | 119.9° |
| CL8 | C2 | C1 | 124.1° | 120.0° |
| C13 | C11 | S9 | 111.8° | 109.5° |
| C11 | C13 | C15 | 111.7° | 109.5° |
| C13 | C11 | H1 | 108.6° | 109.5° |
| C11 | C13 | H2 | 107.2° | 109.5° |
| C11 | S9 | C3 | 106.6° | 103.0° |
| S9 | C11 | H1 | 105.5° | 109.5° |
| C5 | C2 | C1 | 119.5° | 120.1° |
| C2 | C5 | C3 | 119.6° | 119.9° |
| C2 | C5 | H6 | 120.2° | 120.1° |
| C2 | C1 | CL7 | 124.6° | 119.9° |
| C2 | C1 | C6 | 117.7° | 120.1° |
| CL7 | C1 | C6 | 117.7° | 120.0° |
| C5 | C3 | S9 | 119.4° | 120.0° |
| C5 | C3 | C4 | 119.7° | 119.9° |
| C3 | C5 | H6 | 120.2° | 120.1° |
| C15 | C13 | H2 | 106.9° | 109.4° |
| C13 | C15 | H3 | 109.5° | 109.5° |
| C13 | C15 | H4 | 109.5° | 109.5° |
| C13 | C15 | H5 | 109.4° | 109.5° |
| C1 | C6 | C4 | 122.9° | 120.1° |
| C1 | C6 | H7 | 118.6° | 119.9° |
| S9 | C3 | C4 | 120.6° | 120.0° |
| C3 | C4 | C6 | 120.2° | 119.9° |
| C3 | C4 | CL10 | 120.8° | 120.0° |
| C6 | C4 | CL10 | 118.8° | 120.0° |
| C4 | C6 | H7 | 118.5° | 120.0° |
| H3 | C15 | H4 | 109.5° | 109.5° |
| H3 | C15 | H5 | 109.5° | 109.4° |
| H4 | C15 | H5 | 109.5° | 109.5° |
| H8 | C14 | H9 | 109.5° | 109.5° |
| H8 | C14 | H10 | 109.5° | 109.5° |
| H9 | C14 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O17 | C12 | O16 | C11 | 176.5° | 180.0° |
| O17 | C12 | C11 | C13 | 113.3° | 125.0° |
| O17 | C12 | C11 | S9 | 121.7° | 115.1° |
| O17 | C12 | C11 | H1 | 5.6° | 5.0° |
| O17 | C12 | O16 | H11 | 0.0° | 0.1° |
| O16 | C12 | C11 | C13 | 70.0° | 55.1° |
| O16 | C12 | C11 | S9 | 55.0° | 64.9° |
| O16 | C12 | C11 | H1 | 171.0° | 175.0° |
| C12 | C11 | C13 | C14 | 33.7° | 180.0° |
| C12 | C11 | C13 | S9 | 125.0° | 119.9° |
| C12 | C11 | C13 | H1 | 119.1° | 120.0° |
| C12 | C11 | S9 | H1 | 118.0° | 120.1° |
| C12 | C11 | C13 | C15 | 160.5° | 60.0° |
| C12 | C11 | S9 | C3 | 67.2° | 71.1° |
| C12 | C11 | C13 | H2 | 82.7° | 60.0° |
| C11 | C12 | O16 | H11 | 176.5° | 180.0° |
| C14 | C13 | C11 | C15 | 126.8° | 120.0° |
| C14 | C13 | C11 | H2 | 116.5° | 120.0° |
| C14 | C13 | C11 | S9 | 158.7° | 60.0° |
| C14 | C13 | C15 | H2 | 117.9° | 120.0° |
| C14 | C13 | C11 | H1 | 85.4° | 60.0° |
| C14 | C13 | C15 | H3 | 180.0° | 60.0° |
| C14 | C13 | C15 | H4 | 60.0° | 59.9° |
| C14 | C13 | C15 | H5 | 60.0° | 180.0° |
| C13 | C14 | H8 | H9 | 120.0° | 120.1° |
| C13 | C14 | H8 | H10 | 120.0° | 120.0° |
| C13 | C14 | H9 | H10 | 120.0° | 120.0° |
| CL8 | C2 | C5 | C1 | 179.6° | 180.0° |
| CL8 | C2 | C1 | CL7 | 5.2° | 0.3° |
| CL8 | C2 | C5 | C3 | 179.5° | 180.0° |
| CL8 | C2 | C1 | C6 | 178.1° | 180.0° |
| CL8 | C2 | C5 | H6 | 0.5° | 0.1° |
| C13 | C11 | S9 | H1 | 117.8° | 120.0° |
| C11 | C13 | C15 | H2 | 116.9° | 120.0° |
| C13 | C11 | S9 | C3 | 168.5° | 169.0° |
| C11 | C13 | C15 | H3 | 54.8° | 60.0° |
| C11 | C13 | C15 | H4 | 174.8° | 180.0° |
| C11 | C13 | C15 | H5 | 65.2° | 60.0° |
| C11 | C13 | C14 | H8 | 180.0° | 60.0° |
| C11 | C13 | C14 | H9 | 60.0° | 180.0° |
| C11 | C13 | C14 | H10 | 60.0° | 60.0° |
| C11 | S9 | C3 | C5 | 25.1° | 6.5° |
| S9 | C11 | C13 | C15 | 74.5° | 179.9° |
| C11 | S9 | C3 | C4 | 162.5° | 173.4° |
| S9 | C11 | C13 | H2 | 42.3° | 60.0° |
| C5 | C2 | C1 | CL7 | 174.4° | 179.7° |
| C2 | C5 | C3 | H6 | 180.0° | 179.9° |
| C5 | C2 | C1 | C6 | 2.3° | 0.0° |
| C2 | C5 | C3 | S9 | 176.5° | 180.0° |
| C2 | C5 | C3 | C4 | 4.1° | 0.1° |
| C2 | C1 | CL7 | C6 | 176.7° | 179.7° |
| C1 | C2 | C5 | C3 | 0.9° | 0.0° |
| C2 | C1 | C6 | C4 | 1.2° | 0.1° |
| C1 | C2 | C5 | H6 | 179.2° | 179.9° |
| C2 | C1 | C6 | H7 | 178.8° | 180.0° |
| CL7 | C1 | C6 | C4 | 178.1° | 179.7° |
| CL7 | C1 | C6 | H7 | 1.8° | 0.3° |
| C5 | C3 | S9 | C4 | 172.4° | 179.9° |
| C5 | C3 | C4 | C6 | 7.6° | 0.0° |
| C5 | C3 | C4 | CL10 | 176.0° | 179.9° |
| C15 | C13 | C11 | H1 | 41.5° | 60.0° |
| C13 | C15 | H3 | H4 | 120.0° | 120.0° |
| C13 | C15 | H3 | H5 | 120.0° | 120.0° |
| C13 | C15 | H4 | H5 | 120.0° | 120.1° |
| C15 | C13 | C14 | H8 | 54.1° | 180.0° |
| C15 | C13 | C14 | H9 | 174.1° | 59.9° |
| C15 | C13 | C14 | H10 | 65.9° | 60.0° |
| C1 | C6 | C4 | C3 | 6.3° | 0.1° |
| C1 | C6 | C4 | H7 | 180.0° | 179.9° |
| C1 | C6 | C4 | CL10 | 177.3° | 180.0° |
| S9 | C3 | C4 | C6 | 179.9° | 179.9° |
| S9 | C3 | C4 | CL10 | 3.7° | 0.0° |
| C3 | S9 | C11 | H1 | 50.7° | 48.9° |
| S9 | C3 | C5 | H6 | 3.4° | 0.1° |
| C3 | C4 | C6 | CL10 | 176.5° | 179.9° |
| C4 | C3 | C5 | H6 | 175.9° | 180.0° |
| C3 | C4 | C6 | H7 | 173.7° | 180.0° |
| CL10 | C4 | C6 | H7 | 2.7° | 0.1° |
| H1 | C11 | C13 | H2 | 158.2° | 180.0° |
| H2 | C13 | C15 | H3 | 62.2° | 180.0° |
| H2 | C13 | C15 | H4 | 57.9° | 60.0° |
| H2 | C13 | C15 | H5 | 177.8° | 60.0° |
| H2 | C13 | C14 | H8 | 63.5° | 60.0° |
| H2 | C13 | C14 | H9 | 56.4° | 60.0° |
| H2 | C13 | C14 | H10 | 176.4° | 180.0° |
| H3 | C15 | H4 | H5 | 120.0° | 119.9° |
| H8 | C14 | H9 | H10 | 120.0° | 120.0° |
