W20
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.42Å | 1.42Å | Aromatic |
| C1 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | N25 | sing | 1.34Å | 1.37Å | Aromatic |
| C2 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | C22 | sing | 1.42Å | 1.45Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | F30 | sing | 1.35Å | 1.35Å | |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.49Å | |
| C5 | C6 | doub | 1.36Å | 1.36Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | F29 | sing | 1.35Å | 1.35Å | |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | S13 | sing | 1.76Å | 1.77Å | |
| S13 | N14 | sing | 1.66Å | 1.62Å | |
| S13 | O27 | doub | 1.42Å | 1.43Å | |
| S13 | O28 | doub | 1.42Å | 1.43Å | |
| N14 | C15 | sing | 1.35Å | 1.36Å | |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| C15 | O17 | doub | 1.21Å | 1.23Å | |
| C16 | C18 | sing | 1.55Å | 1.53Å | |
| C16 | N21 | sing | 1.48Å | 1.50Å | |
| C18 | C19 | sing | 1.55Å | 1.50Å | |
| C19 | C20 | sing | 1.54Å | 1.50Å | |
| C20 | N21 | sing | 1.47Å | 1.50Å | |
| C22 | N23 | doub | 1.33Å | 1.31Å | Aromatic |
| C22 | N26 | sing | 1.38Å | 1.35Å | |
| N23 | C24 | sing | 1.32Å | 1.34Å | Aromatic |
| C24 | N25 | doub | 1.31Å | 1.32Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| N14 | H14 | sing | 0.97Å | 1.00Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C19 | H19B | sing | 1.09Å | 1.10Å | |
| N21 | H21B | sing | 1.01Å | 1.00Å | |
| N26 | H26A | sing | 0.97Å | 1.00Å | |
| N26 | H26B | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 117.8° | 119.4° |
| C2 | C1 | N25 | 122.4° | 118.8° |
| C1 | C2 | C6 | 119.0° | 120.0° |
| C1 | C2 | C22 | 115.6° | 118.1° |
| C3 | C1 | N25 | 119.9° | 121.9° |
| C1 | C3 | C4 | 123.0° | 119.4° |
| C1 | C3 | F30 | 116.7° | 120.3° |
| C1 | N25 | C24 | 114.9° | 120.5° |
| C6 | C2 | C22 | 125.4° | 121.9° |
| C2 | C6 | C5 | 121.0° | 119.9° |
| C2 | C6 | H6 | 119.5° | 120.1° |
| C2 | C22 | N23 | 120.8° | 118.2° |
| C2 | C22 | N26 | 121.9° | 120.8° |
| C4 | C3 | F30 | 120.2° | 120.3° |
| C3 | C4 | C5 | 117.4° | 120.6° |
| C3 | C4 | C7 | 123.2° | 119.7° |
| C5 | C4 | C7 | 119.3° | 119.7° |
| C4 | C5 | C6 | 121.9° | 120.8° |
| C4 | C5 | H5 | 119.1° | 119.7° |
| C4 | C7 | C8 | 122.1° | 120.1° |
| C4 | C7 | C12 | 119.4° | 120.1° |
| C6 | C5 | H5 | 119.1° | 119.6° |
| C5 | C6 | H6 | 119.5° | 120.0° |
| C8 | C7 | C12 | 118.4° | 119.8° |
| C7 | C8 | C9 | 121.1° | 119.9° |
| C7 | C8 | H8 | 119.5° | 120.0° |
| C7 | C12 | C11 | 121.2° | 119.9° |
| C7 | C12 | H12 | 119.4° | 120.1° |
| C8 | C9 | C10 | 118.8° | 120.1° |
| C9 | C8 | H8 | 119.5° | 120.1° |
| C8 | C9 | H9 | 120.6° | 120.0° |
| C9 | C10 | C11 | 122.1° | 120.1° |
| C9 | C10 | F29 | 118.7° | 119.9° |
| C10 | C9 | H9 | 120.6° | 119.9° |
| C11 | C10 | F29 | 119.1° | 119.9° |
| C10 | C11 | C12 | 118.5° | 120.1° |
| C10 | C11 | S13 | 122.2° | 119.9° |
| C12 | C11 | S13 | 119.2° | 119.9° |
| C11 | C12 | H12 | 119.4° | 120.0° |
| C11 | S13 | N14 | 107.3° | 107.2° |
| C11 | S13 | O27 | 106.9° | 106.4° |
| C11 | S13 | O28 | 108.0° | 106.4° |
| N14 | S13 | O27 | 105.7° | 106.4° |
| N14 | S13 | O28 | 108.8° | 106.3° |
| S13 | N14 | C15 | 128.0° | 120.0° |
| S13 | N14 | H14 | 116.0° | 120.0° |
| O27 | S13 | O28 | 119.5° | 123.2° |
| N14 | C15 | C16 | 110.2° | 120.0° |
| N14 | C15 | O17 | 127.9° | 120.0° |
| C15 | N14 | H14 | 116.0° | 120.0° |
| C16 | C15 | O17 | 121.9° | 120.0° |
| C15 | C16 | C18 | 111.9° | 110.4° |
| C15 | C16 | N21 | 111.9° | 110.4° |
| C15 | C16 | H16 | 109.4° | 110.3° |
| C18 | C16 | N21 | 104.6° | 104.8° |
| C16 | C18 | C19 | 102.9° | 101.7° |
| C18 | C16 | H16 | 109.3° | 110.4° |
| C16 | C18 | H18A | 111.1° | 111.0° |
| C16 | C18 | H18B | 111.1° | 111.0° |
| C16 | N21 | C20 | 107.7° | 108.5° |
| N21 | C16 | H16 | 109.7° | 110.4° |
| C16 | N21 | H21B | 109.9° | 111.0° |
| C18 | C19 | C20 | 102.6° | 103.0° |
| C19 | C18 | H18A | 111.1° | 111.0° |
| C19 | C18 | H18B | 111.1° | 111.0° |
| C18 | C19 | H19A | 111.2° | 110.7° |
| C18 | C19 | H19B | 111.1° | 110.7° |
| C19 | C20 | N21 | 104.2° | 107.2° |
| C19 | C20 | H20A | 110.8° | 109.9° |
| C19 | C20 | H20B | 110.8° | 110.0° |
| C20 | C19 | H19A | 111.2° | 110.7° |
| C20 | C19 | H19B | 111.1° | 110.7° |
| N21 | C20 | H20A | 110.8° | 109.9° |
| N21 | C20 | H20B | 110.8° | 109.9° |
| C20 | N21 | H21B | 109.9° | 111.0° |
| N23 | C22 | N26 | 117.2° | 120.9° |
| C22 | N23 | C24 | 117.9° | 121.5° |
| C22 | N26 | H26A | 109.5° | 120.0° |
| C22 | N26 | H26B | 109.5° | 120.0° |
| N23 | C24 | N25 | 128.5° | 122.9° |
| N23 | C24 | H24 | 115.7° | 118.5° |
| N25 | C24 | H24 | 115.8° | 118.6° |
| H20A | C20 | H20B | 109.5° | 109.9° |
| H18A | C18 | H18B | 109.5° | 110.8° |
| H19A | C19 | H19B | 109.5° | 110.8° |
| H26A | N26 | H26B | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | N25 | 178.3° | 179.7° |
| C1 | C2 | C6 | C22 | 178.0° | 179.7° |
| C2 | C1 | C3 | C4 | 0.8° | 0.5° |
| C2 | C1 | C3 | F30 | 176.5° | 180.0° |
| C1 | C2 | C6 | C5 | 0.2° | 0.1° |
| C1 | C2 | C22 | N23 | 0.8° | 0.0° |
| C1 | C2 | C22 | N26 | 176.0° | 180.0° |
| C2 | C1 | N25 | C24 | 0.4° | 0.5° |
| C1 | C2 | C6 | H6 | 179.8° | 180.0° |
| C3 | C1 | C2 | C6 | 0.8° | 0.2° |
| C3 | C1 | C2 | C22 | 178.9° | 180.0° |
| C1 | C3 | C4 | F30 | 177.3° | 179.5° |
| C1 | C3 | C4 | C5 | 0.3° | 0.5° |
| C1 | C3 | C4 | C7 | 178.5° | 179.8° |
| C3 | C1 | N25 | C24 | 178.6° | 179.7° |
| N25 | C1 | C2 | C6 | 177.5° | 180.0° |
| N25 | C1 | C2 | C22 | 0.7° | 0.3° |
| N25 | C1 | C3 | C4 | 177.5° | 179.7° |
| N25 | C1 | C3 | F30 | 5.2° | 0.3° |
| C1 | N25 | C24 | N23 | 0.2° | 0.5° |
| C1 | N25 | C24 | H24 | 179.8° | 180.0° |
| C2 | C6 | C5 | C4 | 0.4° | 0.1° |
| C2 | C6 | C5 | H6 | 180.0° | 179.9° |
| C6 | C2 | C22 | N23 | 177.3° | 179.7° |
| C6 | C2 | C22 | N26 | 6.0° | 0.3° |
| C2 | C6 | C5 | H5 | 179.6° | 180.0° |
| C22 | C2 | C6 | C5 | 178.2° | 179.7° |
| C2 | C22 | N23 | N26 | 176.9° | 180.0° |
| C2 | C22 | N23 | C24 | 0.6° | 0.0° |
| C22 | C2 | C6 | H6 | 1.8° | 0.3° |
| C2 | C22 | N26 | H26A | 176.9° | 179.9° |
| C2 | C22 | N26 | H26B | 56.9° | 0.0° |
| C3 | C4 | C5 | C7 | 178.2° | 179.8° |
| C3 | C4 | C5 | C6 | 0.3° | 0.2° |
| C3 | C4 | C7 | C8 | 16.5° | 49.7° |
| C3 | C4 | C7 | C12 | 166.2° | 130.0° |
| C3 | C4 | C5 | H5 | 179.7° | 179.7° |
| F30 | C3 | C4 | C5 | 176.9° | 180.0° |
| F30 | C3 | C4 | C7 | 1.2° | 0.3° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C5 | C4 | C7 | C8 | 165.4° | 130.0° |
| C5 | C4 | C7 | C12 | 11.9° | 50.3° |
| C4 | C5 | C6 | H6 | 179.6° | 179.9° |
| C7 | C4 | C5 | C6 | 177.9° | 179.9° |
| C4 | C7 | C8 | C12 | 177.2° | 179.7° |
| C4 | C7 | C8 | C9 | 177.0° | 179.9° |
| C4 | C7 | C12 | C11 | 176.8° | 179.9° |
| C7 | C4 | C5 | H5 | 2.1° | 0.0° |
| C4 | C7 | C8 | H8 | 3.1° | 0.0° |
| C4 | C7 | C12 | H12 | 3.2° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.1° | 0.0° |
| C8 | C7 | C12 | C11 | 0.5° | 0.2° |
| C7 | C8 | C9 | H9 | 179.9° | 180.0° |
| C8 | C7 | C12 | H12 | 179.4° | 179.7° |
| C12 | C7 | C8 | C9 | 0.3° | 0.2° |
| C7 | C12 | C11 | C10 | 0.4° | 0.0° |
| C7 | C12 | C11 | H12 | 180.0° | 179.9° |
| C7 | C12 | C11 | S13 | 175.7° | 180.0° |
| C12 | C7 | C8 | H8 | 179.7° | 179.7° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.3° | 0.3° |
| C8 | C9 | C10 | F29 | 175.6° | 180.0° |
| C9 | C10 | C11 | F29 | 175.9° | 179.7° |
| C9 | C10 | C11 | C12 | 0.1° | 0.3° |
| C9 | C10 | C11 | S13 | 176.0° | 179.7° |
| C10 | C9 | C8 | H8 | 179.9° | 180.0° |
| C10 | C11 | C12 | S13 | 176.1° | 180.0° |
| C10 | C11 | S13 | N14 | 49.4° | 64.8° |
| C10 | C11 | S13 | O27 | 63.6° | 48.7° |
| C10 | C11 | S13 | O28 | 166.6° | 178.3° |
| C11 | C10 | C9 | H9 | 179.7° | 179.7° |
| C10 | C11 | C12 | H12 | 179.6° | 180.0° |
| F29 | C10 | C11 | C12 | 175.8° | 180.0° |
| F29 | C10 | C11 | S13 | 0.2° | 0.0° |
| F29 | C10 | C9 | H9 | 4.4° | 0.0° |
| C12 | C11 | S13 | N14 | 134.7° | 115.2° |
| C12 | C11 | S13 | O27 | 112.4° | 131.3° |
| C12 | C11 | S13 | O28 | 17.5° | 1.7° |
| C11 | S13 | N14 | O27 | 113.8° | 113.5° |
| C11 | S13 | N14 | O28 | 116.7° | 113.5° |
| C11 | S13 | O27 | O28 | 122.9° | 123.0° |
| C11 | S13 | N14 | C15 | 71.8° | 63.4° |
| S13 | C11 | C12 | H12 | 4.3° | 0.1° |
| C11 | S13 | N14 | H14 | 108.2° | 116.5° |
| N14 | S13 | O27 | O28 | 123.0° | 122.9° |
| S13 | N14 | C15 | H14 | 180.0° | 180.0° |
| S13 | N14 | C15 | C16 | 179.7° | 175.0° |
| S13 | N14 | C15 | O17 | 1.6° | 5.0° |
| O27 | S13 | N14 | C15 | 174.4° | 177.0° |
| O27 | S13 | N14 | H14 | 5.5° | 3.0° |
| O28 | S13 | N14 | C15 | 44.9° | 50.1° |
| O28 | S13 | N14 | H14 | 135.1° | 129.9° |
| N14 | C15 | C16 | O17 | 178.8° | 180.0° |
| N14 | C15 | C16 | C18 | 71.9° | 80.0° |
| N14 | C15 | C16 | N21 | 171.2° | 164.6° |
| N14 | C15 | C16 | H16 | 49.4° | 42.3° |
| C15 | C16 | C18 | N21 | 121.3° | 118.9° |
| C15 | C16 | C18 | H16 | 121.3° | 122.3° |
| C15 | C16 | N21 | H16 | 121.6° | 122.3° |
| C15 | C16 | C18 | C19 | 91.3° | 155.9° |
| C15 | C16 | N21 | C20 | 114.9° | 142.9° |
| C16 | C15 | N14 | H14 | 0.3° | 5.0° |
| C15 | C16 | C18 | H18A | 27.6° | 37.8° |
| C15 | C16 | C18 | H18B | 149.7° | 86.0° |
| C15 | C16 | N21 | H21B | 125.4° | 94.9° |
| O17 | C15 | C16 | C18 | 106.9° | 100.0° |
| O17 | C15 | C16 | N21 | 10.0° | 15.4° |
| O17 | C15 | N14 | H14 | 178.4° | 175.0° |
| O17 | C15 | C16 | H16 | 131.8° | 137.7° |
| C18 | C16 | N21 | H16 | 117.1° | 118.9° |
| C16 | C18 | C19 | H18A | 118.9° | 118.1° |
| C16 | C18 | C19 | H18B | 118.9° | 118.1° |
| C16 | C18 | C19 | C20 | 42.2° | 35.7° |
| C18 | C16 | N21 | C20 | 6.4° | 24.1° |
| C16 | C18 | H18A | H18B | 123.1° | 123.8° |
| C16 | C18 | C19 | H19A | 76.7° | 82.7° |
| C16 | C18 | C19 | H19B | 161.1° | 154.0° |
| C18 | C16 | N21 | H21B | 113.3° | 146.3° |
| N21 | C16 | C18 | C19 | 30.0° | 37.1° |
| C16 | N21 | C20 | C19 | 19.7° | 1.0° |
| C16 | N21 | C20 | H21B | 119.7° | 122.2° |
| C16 | N21 | C20 | H20A | 138.8° | 120.4° |
| C16 | N21 | C20 | H20B | 99.4° | 118.6° |
| N21 | C16 | C18 | H18A | 148.9° | 81.1° |
| N21 | C16 | C18 | H18B | 89.0° | 155.2° |
| C18 | C19 | C20 | H19A | 118.9° | 118.4° |
| C18 | C19 | C20 | H19B | 118.9° | 118.4° |
| C18 | C19 | C20 | N21 | 38.4° | 22.3° |
| C18 | C19 | C20 | H20A | 157.6° | 97.1° |
| C18 | C19 | C20 | H20B | 80.8° | 141.7° |
| C19 | C18 | C16 | H16 | 147.3° | 81.8° |
| C19 | C18 | H18A | H18B | 123.1° | 123.8° |
| C18 | C19 | H19A | H19B | 123.2° | 123.3° |
| C19 | C20 | N21 | H20A | 119.1° | 119.4° |
| C19 | C20 | N21 | H20B | 119.1° | 119.5° |
| C19 | C20 | H20A | H20B | 122.4° | 121.2° |
| C20 | C19 | C18 | H18A | 161.2° | 82.5° |
| C20 | C19 | C18 | H18B | 76.7° | 153.8° |
| C20 | C19 | H19A | H19B | 123.2° | 123.2° |
| C19 | C20 | N21 | H21B | 139.4° | 123.2° |
| N21 | C20 | H20A | H20B | 122.5° | 121.0° |
| C20 | N21 | C16 | H16 | 123.5° | 94.8° |
| N21 | C20 | C19 | H19A | 80.5° | 96.1° |
| N21 | C20 | C19 | H19B | 157.3° | 140.7° |
| C22 | N23 | C24 | N25 | 0.3° | 0.2° |
| C22 | N23 | C24 | H24 | 179.7° | 179.7° |
| N23 | C22 | N26 | H26A | 0.0° | 0.0° |
| N23 | C22 | N26 | H26B | 120.0° | 180.0° |
| N26 | C22 | N23 | C24 | 176.3° | 179.9° |
| C22 | N26 | H26A | H26B | 120.0° | 180.0° |
| N23 | C24 | N25 | H24 | 180.0° | 179.5° |
| H5 | C5 | C6 | H6 | 0.4° | 0.0° |
| H8 | C8 | C9 | H9 | 0.1° | 0.0° |
| H20A | C20 | C19 | H19A | 38.6° | 144.5° |
| H20A | C20 | C19 | H19B | 83.6° | 21.3° |
| H20A | C20 | N21 | H21B | 101.4° | 117.4° |
| H20B | C20 | C19 | H19A | 160.3° | 23.3° |
| H20B | C20 | C19 | H19B | 38.1° | 99.9° |
| H20B | C20 | N21 | H21B | 20.3° | 3.7° |
| H16 | C16 | C18 | H18A | 93.7° | 160.0° |
| H16 | C16 | C18 | H18B | 28.4° | 36.3° |
| H16 | C16 | N21 | H21B | 3.8° | 27.4° |
| H18A | C18 | C19 | H19A | 42.3° | 159.2° |
| H18A | C18 | C19 | H19B | 79.9° | 35.9° |
| H18B | C18 | C19 | H19A | 164.4° | 35.4° |
| H18B | C18 | C19 | H19B | 42.2° | 87.9° |
