2KW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N20 | N19 | sing | 1.40Å | 1.36Å | |
| N20 | C21 | sing | 1.35Å | 1.37Å | |
| N19 | C18 | doub | 1.29Å | 1.30Å | |
| C10 | C9 | doub | 1.35Å | 1.34Å | |
| C10 | N11 | sing | 1.36Å | 1.37Å | |
| C9 | C8 | sing | 1.40Å | 1.43Å | |
| C21 | O23 | doub | 1.22Å | 1.22Å | |
| C21 | N22 | sing | 1.35Å | 1.36Å | |
| F15 | C13 | sing | 1.40Å | 1.36Å | |
| C18 | C17 | sing | 1.51Å | 1.51Å | |
| C18 | N22 | sing | 1.37Å | 1.38Å | |
| C17 | N11 | sing | 1.47Å | 1.45Å | |
| N22 | C24 | sing | 1.46Å | 1.45Å | |
| N11 | C12 | sing | 1.35Å | 1.39Å | |
| C8 | C13 | sing | 1.51Å | 1.50Å | |
| C8 | C7 | doub | 1.37Å | 1.34Å | |
| C13 | F | sing | 1.40Å | 1.34Å | |
| C13 | F14 | sing | 1.40Å | 1.36Å | |
| C12 | C7 | sing | 1.41Å | 1.51Å | |
| C12 | O16 | doub | 1.22Å | 1.23Å | |
| C7 | O | sing | 1.36Å | 1.38Å | |
| O | C2 | sing | 1.36Å | 1.38Å | |
| C2 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C | CL | sing | 1.74Å | 1.70Å | |
| C | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| C4 | C6 | sing | 1.43Å | 1.41Å | |
| C6 | N | trip | 1.14Å | 1.16Å | |
| C9 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| N20 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N19 | N20 | C21 | 111.9° | 107.3° |
| N20 | N19 | C18 | 104.8° | 108.1° |
| N19 | N20 | H11 | 124.1° | 126.4° |
| N20 | C21 | O23 | 127.3° | 126.3° |
| N20 | C21 | N22 | 104.3° | 107.4° |
| C21 | N20 | H11 | 124.1° | 126.3° |
| N19 | C18 | C17 | 123.7° | 125.6° |
| N19 | C18 | N22 | 112.2° | 108.9° |
| C9 | C10 | N11 | 122.0° | 120.8° |
| C10 | C9 | C8 | 119.3° | 120.0° |
| C10 | C9 | H1 | 120.4° | 120.0° |
| C9 | C10 | H2 | 119.0° | 119.6° |
| C10 | N11 | C17 | 117.8° | 119.6° |
| C10 | N11 | C12 | 122.6° | 120.8° |
| N11 | C10 | H2 | 119.0° | 119.6° |
| C9 | C8 | C13 | 119.1° | 120.4° |
| C9 | C8 | C7 | 121.3° | 119.3° |
| C8 | C9 | H1 | 120.4° | 120.0° |
| O23 | C21 | N22 | 128.4° | 126.3° |
| C21 | N22 | C18 | 106.9° | 108.3° |
| C21 | N22 | C24 | 123.3° | 125.8° |
| F15 | C13 | C8 | 118.6° | 109.5° |
| F15 | C13 | F | 101.5° | 109.5° |
| F15 | C13 | F14 | 109.9° | 109.5° |
| C17 | C18 | N22 | 124.1° | 125.6° |
| C18 | C17 | N11 | 102.9° | 109.5° |
| C18 | C17 | H9 | 111.1° | 109.5° |
| C18 | C17 | H10 | 111.1° | 109.5° |
| C18 | N22 | C24 | 129.8° | 125.9° |
| C17 | N11 | C12 | 119.6° | 119.6° |
| N11 | C17 | H9 | 111.1° | 109.5° |
| N11 | C17 | H10 | 111.1° | 109.4° |
| N22 | C24 | H6 | 109.5° | 109.5° |
| N22 | C24 | H7 | 109.5° | 109.5° |
| N22 | C24 | H8 | 109.5° | 109.5° |
| N11 | C12 | C7 | 115.1° | 120.0° |
| N11 | C12 | O16 | 123.3° | 120.0° |
| C13 | C8 | C7 | 119.6° | 120.4° |
| C8 | C13 | F | 109.7° | 109.5° |
| C8 | C13 | F14 | 111.4° | 109.5° |
| C8 | C7 | C12 | 119.6° | 119.2° |
| C8 | C7 | O | 118.4° | 120.4° |
| F | C13 | F14 | 104.3° | 109.4° |
| C7 | C12 | O16 | 121.6° | 120.0° |
| C12 | C7 | O | 122.0° | 120.4° |
| C7 | O | C2 | 119.2° | 118.0° |
| O | C2 | C1 | 119.6° | 120.0° |
| O | C2 | C3 | 118.8° | 120.0° |
| C1 | C2 | C3 | 121.5° | 120.1° |
| C2 | C1 | C | 118.2° | 120.2° |
| C2 | C1 | H5 | 120.9° | 119.9° |
| C2 | C3 | C4 | 119.1° | 119.8° |
| C2 | C3 | H4 | 120.5° | 120.1° |
| C1 | C | CL | 117.5° | 119.9° |
| C1 | C | C5 | 121.7° | 120.2° |
| C | C1 | H5 | 120.9° | 119.9° |
| C3 | C4 | C5 | 120.7° | 119.8° |
| C3 | C4 | C6 | 120.0° | 120.1° |
| C4 | C3 | H4 | 120.5° | 120.1° |
| CL | C | C5 | 120.8° | 119.9° |
| C | C5 | C4 | 118.9° | 119.9° |
| C | C5 | H3 | 120.6° | 120.0° |
| C5 | C4 | C6 | 119.3° | 120.1° |
| C4 | C5 | H3 | 120.6° | 120.1° |
| C4 | C6 | N | 177.8° | 180.0° |
| H6 | C24 | H7 | 109.4° | 109.5° |
| H6 | C24 | H8 | 109.4° | 109.4° |
| H7 | C24 | H8 | 109.5° | 109.5° |
| H9 | C17 | H10 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N19 | N20 | C21 | H11 | 180.0° | 179.9° |
| N19 | N20 | C21 | O23 | 178.7° | 179.9° |
| N19 | N20 | C21 | N22 | 1.2° | 0.2° |
| N20 | N19 | C18 | C17 | 179.1° | 180.0° |
| N20 | N19 | C18 | N22 | 0.2° | 0.2° |
| C21 | N20 | N19 | C18 | 0.9° | 0.0° |
| N20 | C21 | O23 | N22 | 179.9° | 179.6° |
| N20 | C21 | N22 | C18 | 1.0° | 0.3° |
| N20 | C21 | N22 | C24 | 178.2° | 179.8° |
| N19 | C18 | N22 | C21 | 0.5° | 0.4° |
| N19 | C18 | C17 | N22 | 178.7° | 179.7° |
| N19 | C18 | C17 | N11 | 83.2° | 0.3° |
| N19 | C18 | N22 | C24 | 178.6° | 179.8° |
| N19 | C18 | C17 | H9 | 35.8° | 120.3° |
| N19 | C18 | C17 | H10 | 157.8° | 119.7° |
| C18 | N19 | N20 | H11 | 179.1° | 180.0° |
| C9 | C10 | N11 | H2 | 180.0° | 180.0° |
| C10 | C9 | C8 | H1 | 180.0° | 180.0° |
| C9 | C10 | N11 | C17 | 179.9° | 180.0° |
| C9 | C10 | N11 | C12 | 1.2° | 0.2° |
| C10 | C9 | C8 | C13 | 178.2° | 180.0° |
| C10 | C9 | C8 | C7 | 1.6° | 0.2° |
| N11 | C10 | C9 | C8 | 0.7° | 0.0° |
| C10 | N11 | C17 | C18 | 87.4° | 90.0° |
| C10 | N11 | C17 | C12 | 178.9° | 179.8° |
| C10 | N11 | C12 | C7 | 1.9° | 0.2° |
| C10 | N11 | C12 | O16 | 177.6° | 179.8° |
| N11 | C10 | C9 | H1 | 179.3° | 180.0° |
| C10 | N11 | C17 | H9 | 31.6° | 30.1° |
| C10 | N11 | C17 | H10 | 153.7° | 150.0° |
| C9 | C8 | C13 | F15 | 2.4° | 149.7° |
| C9 | C8 | C13 | C7 | 179.8° | 179.8° |
| C9 | C8 | C13 | F | 118.3° | 90.3° |
| C9 | C8 | C13 | F14 | 126.7° | 29.7° |
| C9 | C8 | C7 | C12 | 0.8° | 0.2° |
| C9 | C8 | C7 | O | 178.6° | 179.8° |
| C8 | C9 | C10 | H2 | 179.3° | 179.9° |
| O23 | C21 | N22 | C18 | 178.9° | 180.0° |
| O23 | C21 | N22 | C24 | 1.9° | 0.1° |
| O23 | C21 | N20 | H11 | 1.3° | 0.0° |
| C21 | N22 | C18 | C17 | 178.4° | 179.9° |
| C21 | N22 | C18 | C24 | 179.1° | 179.9° |
| C21 | N22 | C24 | H6 | 180.0° | 89.9° |
| C21 | N22 | C24 | H7 | 60.0° | 30.2° |
| C21 | N22 | C24 | H8 | 60.0° | 150.2° |
| N22 | C21 | N20 | H11 | 178.8° | 179.7° |
| F15 | C13 | C8 | F | 115.9° | 120.0° |
| F15 | C13 | C8 | F14 | 129.1° | 120.0° |
| F15 | C13 | C8 | C7 | 177.4° | 30.1° |
| F15 | C13 | F | F14 | 114.2° | 120.0° |
| C18 | C17 | N11 | H9 | 118.9° | 120.1° |
| C18 | C17 | N11 | H10 | 119.0° | 120.0° |
| C17 | C18 | N22 | C24 | 2.6° | 0.0° |
| C18 | C17 | N11 | C12 | 93.7° | 90.2° |
| C18 | C17 | H9 | H10 | 123.1° | 120.0° |
| N22 | C18 | C17 | N11 | 95.5° | 180.0° |
| C18 | N22 | C24 | H6 | 1.0° | 90.0° |
| C18 | N22 | C24 | H7 | 118.9° | 150.0° |
| C18 | N22 | C24 | H8 | 121.0° | 30.0° |
| N22 | C18 | C17 | H9 | 145.5° | 60.0° |
| N22 | C18 | C17 | H10 | 23.4° | 60.0° |
| C17 | N11 | C12 | C7 | 179.2° | 180.0° |
| C17 | N11 | C12 | O16 | 1.2° | 0.0° |
| C17 | N11 | C10 | H2 | 0.0° | 0.0° |
| N11 | C17 | H9 | H10 | 123.0° | 120.0° |
| N22 | C24 | H6 | H7 | 120.0° | 120.0° |
| N22 | C24 | H6 | H8 | 120.0° | 120.0° |
| N22 | C24 | H7 | H8 | 120.0° | 120.0° |
| N11 | C12 | C7 | C8 | 0.9° | 0.0° |
| N11 | C12 | C7 | O16 | 179.6° | 180.0° |
| N11 | C12 | C7 | O | 176.8° | 180.0° |
| C12 | N11 | C10 | H2 | 178.8° | 179.7° |
| C12 | N11 | C17 | H9 | 147.3° | 149.7° |
| C12 | N11 | C17 | H10 | 25.2° | 29.7° |
| C8 | C13 | F | F14 | 119.5° | 120.0° |
| C13 | C8 | C7 | C12 | 179.0° | 180.0° |
| C13 | C8 | C7 | O | 1.2° | 0.0° |
| C13 | C8 | C9 | H1 | 1.8° | 0.0° |
| C7 | C8 | C13 | F | 61.5° | 89.9° |
| C7 | C8 | C13 | F14 | 53.5° | 150.1° |
| C8 | C7 | C12 | O | 177.7° | 180.0° |
| C8 | C7 | C12 | O16 | 178.6° | 180.0° |
| C8 | C7 | O | C2 | 126.1° | 113.0° |
| C7 | C8 | C9 | H1 | 178.4° | 179.8° |
| C12 | C7 | O | C2 | 56.2° | 67.0° |
| O16 | C12 | C7 | O | 3.6° | 0.0° |
| C7 | O | C2 | C1 | 58.2° | 5.6° |
| C7 | O | C2 | C3 | 125.0° | 174.2° |
| O | C2 | C1 | C3 | 176.7° | 179.8° |
| O | C2 | C1 | C | 178.4° | 180.0° |
| O | C2 | C3 | C4 | 177.4° | 179.7° |
| O | C2 | C3 | H4 | 2.6° | 0.2° |
| O | C2 | C1 | H5 | 1.6° | 0.2° |
| C2 | C1 | C | H5 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.7° | 0.0° |
| C2 | C1 | C | CL | 178.8° | 180.0° |
| C2 | C1 | C | C5 | 2.0° | 0.5° |
| C1 | C2 | C3 | H4 | 179.3° | 180.0° |
| C3 | C2 | C1 | C | 1.7° | 0.2° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | C6 | 179.4° | 180.0° |
| C3 | C2 | C1 | H5 | 178.3° | 180.0° |
| C1 | C | CL | C5 | 179.2° | 179.5° |
| C1 | C | C5 | C4 | 1.3° | 0.5° |
| C1 | C | C5 | H3 | 178.7° | 179.8° |
| C3 | C4 | C5 | C | 0.2° | 0.2° |
| C3 | C4 | C5 | C6 | 179.5° | 180.0° |
| C3 | C4 | C6 | N | 93.8° | 97.8° |
| C3 | C4 | C5 | H3 | 179.8° | 180.0° |
| CL | C | C5 | C4 | 179.5° | 180.0° |
| CL | C | C5 | H3 | 0.5° | 0.2° |
| CL | C | C1 | H5 | 1.2° | 0.2° |
| C | C5 | C4 | H3 | 180.0° | 179.8° |
| C | C5 | C4 | C6 | 179.7° | 179.8° |
| C5 | C | C1 | H5 | 178.0° | 179.7° |
| C5 | C4 | C6 | N | 85.7° | 82.2° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C6 | C4 | C5 | H3 | 0.3° | 0.0° |
| C6 | C4 | C3 | H4 | 0.5° | 0.0° |
| H1 | C9 | C10 | H2 | 0.7° | 0.0° |
| H6 | C24 | H7 | H8 | 119.9° | 120.0° |
