KWD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N18 | C17 | trip | 1.14Å | 1.16Å | |
| C17 | C16 | sing | 1.47Å | 1.45Å | |
| O15 | C14 | doub | 1.21Å | 1.22Å | |
| C16 | C14 | sing | 1.51Å | 1.49Å | |
| C14 | N13 | sing | 1.35Å | 1.37Å | |
| S11 | C12 | sing | 1.76Å | 1.74Å | Aromatic |
| S11 | C10 | sing | 1.76Å | 1.81Å | Aromatic |
| N13 | C12 | sing | 1.39Å | 1.37Å | |
| C12 | N19 | doub | 1.30Å | 1.29Å | Aromatic |
| C10 | C9 | doub | 1.34Å | 1.50Å | Aromatic |
| N19 | C9 | sing | 1.33Å | 1.47Å | Aromatic |
| C9 | C5 | sing | 1.48Å | 1.47Å | |
| C5 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C2 | sing | 1.39Å | 1.37Å | Aromatic |
| C7 | CL8 | sing | 1.74Å | 1.74Å | |
| C2 | CL1 | sing | 1.74Å | 1.72Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.09Å | 1.10Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N13 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N18 | C17 | C16 | 178.5° | 180.0° |
| C17 | C16 | C14 | 106.4° | 109.5° |
| C17 | C16 | H2 | 110.2° | 109.5° |
| C17 | C16 | H3 | 110.2° | 109.5° |
| O15 | C14 | C16 | 122.5° | 120.0° |
| O15 | C14 | N13 | 126.7° | 120.0° |
| C16 | C14 | N13 | 110.8° | 120.0° |
| C14 | C16 | H2 | 110.2° | 109.5° |
| C14 | C16 | H3 | 110.2° | 109.4° |
| C14 | N13 | C12 | 122.2° | 120.0° |
| C14 | N13 | H7 | 118.9° | 120.0° |
| C12 | S11 | C10 | 92.6° | 90.0° |
| S11 | C12 | N13 | 115.9° | 125.3° |
| S11 | C12 | N19 | 120.0° | 109.4° |
| S11 | C10 | C9 | 101.6° | 108.2° |
| S11 | C10 | H1 | 129.2° | 125.9° |
| N13 | C12 | N19 | 124.1° | 125.3° |
| C12 | N13 | H7 | 118.9° | 120.0° |
| C12 | N19 | C9 | 106.5° | 117.0° |
| C10 | C9 | N19 | 119.0° | 115.3° |
| C10 | C9 | C5 | 120.7° | 122.3° |
| C9 | C10 | H1 | 129.2° | 125.9° |
| N19 | C9 | C5 | 117.9° | 122.3° |
| C9 | C5 | C4 | 122.9° | 120.1° |
| C9 | C5 | C6 | 115.3° | 120.1° |
| C4 | C5 | C6 | 121.8° | 119.8° |
| C5 | C4 | C3 | 118.2° | 119.9° |
| C5 | C4 | H5 | 120.9° | 120.1° |
| C5 | C6 | C7 | 119.9° | 119.9° |
| C5 | C6 | H6 | 120.1° | 120.1° |
| C4 | C3 | C2 | 119.7° | 120.1° |
| C4 | C3 | H4 | 120.1° | 119.9° |
| C3 | C4 | H5 | 120.9° | 120.0° |
| C6 | C7 | C2 | 118.8° | 120.1° |
| C6 | C7 | CL8 | 120.4° | 120.0° |
| C7 | C6 | H6 | 120.1° | 120.0° |
| C3 | C2 | C7 | 121.6° | 120.2° |
| C3 | C2 | CL1 | 120.9° | 119.9° |
| C2 | C3 | H4 | 120.1° | 120.0° |
| C2 | C7 | CL8 | 120.7° | 119.9° |
| C7 | C2 | CL1 | 117.6° | 119.9° |
| H2 | C16 | H3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N18 | C17 | C16 | C14 | 22.9° | 58.5° |
| N18 | C17 | C16 | H2 | 142.4° | 61.5° |
| N18 | C17 | C16 | H3 | 96.6° | 178.5° |
| C17 | C16 | C14 | O15 | 35.7° | 0.0° |
| C17 | C16 | C14 | H2 | 119.5° | 120.0° |
| C17 | C16 | C14 | H3 | 119.5° | 120.0° |
| C17 | C16 | C14 | N13 | 143.8° | 180.0° |
| C17 | C16 | H2 | H3 | 121.4° | 120.0° |
| O15 | C14 | C16 | N13 | 179.5° | 179.9° |
| O15 | C14 | N13 | C12 | 15.5° | 0.1° |
| O15 | C14 | C16 | H2 | 83.8° | 120.0° |
| O15 | C14 | C16 | H3 | 155.2° | 120.0° |
| O15 | C14 | N13 | H7 | 164.5° | 180.0° |
| C16 | C14 | N13 | C12 | 165.1° | 180.0° |
| C14 | C16 | H2 | H3 | 121.4° | 120.0° |
| C16 | C14 | N13 | H7 | 14.9° | 0.1° |
| C14 | N13 | C12 | S11 | 7.4° | 0.3° |
| C14 | N13 | C12 | H7 | 180.0° | 179.9° |
| C14 | N13 | C12 | N19 | 171.7° | 179.9° |
| N13 | C14 | C16 | H2 | 96.7° | 59.9° |
| N13 | C14 | C16 | H3 | 24.3° | 60.0° |
| S11 | C12 | N13 | N19 | 179.0° | 179.7° |
| C12 | S11 | C10 | C9 | 3.9° | 0.3° |
| S11 | C12 | N19 | C9 | 1.0° | 0.3° |
| C12 | S11 | C10 | H1 | 176.1° | 179.9° |
| S11 | C12 | N13 | H7 | 172.6° | 179.7° |
| C10 | S11 | C12 | N13 | 177.1° | 179.9° |
| C10 | S11 | C12 | N19 | 2.0° | 0.4° |
| S11 | C10 | C9 | H1 | 180.0° | 179.8° |
| S11 | C10 | C9 | N19 | 5.6° | 0.2° |
| S11 | C10 | C9 | C5 | 167.8° | 179.7° |
| N13 | C12 | N19 | C9 | 179.9° | 180.0° |
| C12 | N19 | C9 | C10 | 4.6° | 0.0° |
| C12 | N19 | C9 | C5 | 167.3° | 180.0° |
| N19 | C12 | N13 | H7 | 8.3° | 0.0° |
| C10 | C9 | N19 | C5 | 162.7° | 180.0° |
| C10 | C9 | C5 | C4 | 5.7° | 180.0° |
| C10 | C9 | C5 | C6 | 174.7° | 0.0° |
| N19 | C9 | C5 | C4 | 168.2° | 0.1° |
| N19 | C9 | C5 | C6 | 12.2° | 180.0° |
| N19 | C9 | C10 | H1 | 174.4° | 180.0° |
| C9 | C5 | C4 | C6 | 179.6° | 180.0° |
| C9 | C5 | C4 | C3 | 179.5° | 180.0° |
| C9 | C5 | C6 | C7 | 179.6° | 179.8° |
| C5 | C9 | C10 | H1 | 12.2° | 0.1° |
| C9 | C5 | C4 | H5 | 0.5° | 0.0° |
| C9 | C5 | C6 | H6 | 0.4° | 0.0° |
| C5 | C4 | C3 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.2° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C5 | C4 | C3 | H4 | 179.9° | 180.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.8° |
| C5 | C6 | C7 | C2 | 0.2° | 0.5° |
| C5 | C6 | C7 | CL8 | 179.9° | 179.9° |
| C6 | C5 | C4 | H5 | 179.9° | 180.0° |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | C7 | 0.2° | 0.2° |
| C4 | C3 | C2 | CL1 | 179.9° | 180.0° |
| C6 | C7 | C2 | C3 | 0.3° | 0.5° |
| C6 | C7 | C2 | CL8 | 179.7° | 179.6° |
| C6 | C7 | C2 | CL1 | 180.0° | 179.8° |
| C3 | C2 | C7 | CL1 | 179.7° | 179.7° |
| C3 | C2 | C7 | CL8 | 180.0° | 179.9° |
| C2 | C3 | C4 | H5 | 180.0° | 180.0° |
| C7 | C2 | C3 | H4 | 179.8° | 179.8° |
| C2 | C7 | C6 | H6 | 179.8° | 179.7° |
| CL8 | C7 | C2 | CL1 | 0.3° | 0.2° |
| CL8 | C7 | C6 | H6 | 0.1° | 0.2° |
| CL1 | C2 | C3 | H4 | 0.1° | 0.1° |
| H4 | C3 | C4 | H5 | 0.1° | 0.0° |
