W1Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.42Å | 1.42Å | Aromatic |
| C1 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | N25 | doub | 1.34Å | 1.38Å | Aromatic |
| C2 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | C22 | doub | 1.41Å | 1.44Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.49Å | |
| C5 | C6 | doub | 1.36Å | 1.36Å | Aromatic |
| C6 | F29 | sing | 1.35Å | 1.37Å | |
| 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 | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | S13 | sing | 1.76Å | 1.77Å | |
| S13 | N14 | sing | 1.66Å | 1.61Å | |
| S13 | O27 | doub | 1.42Å | 1.43Å | |
| S13 | O28 | doub | 1.42Å | 1.43Å | |
| N14 | C15 | sing | 1.35Å | 1.35Å | |
| 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 | 1.48Å | |
| C19 | C20 | sing | 1.54Å | 1.51Å | |
| C20 | N21 | sing | 1.47Å | 1.50Å | |
| C22 | N23 | sing | 1.33Å | 1.33Å | Aromatic |
| C22 | N26 | sing | 1.38Å | 1.35Å | |
| N23 | C24 | doub | 1.32Å | 1.34Å | Aromatic |
| C24 | N25 | sing | 1.31Å | 1.31Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | 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 | H18B | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C19 | H19B | sing | 1.09Å | 1.10Å | |
| N21 | H21 | sing | 1.01Å | 1.00Å | |
| N26 | H26B | sing | 0.97Å | 1.00Å | |
| N26 | H26A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 119.6° | 119.5° |
| C2 | C1 | N25 | 122.0° | 118.7° |
| C1 | C2 | C6 | 116.6° | 119.9° |
| C1 | C2 | C22 | 116.1° | 118.2° |
| C3 | C1 | N25 | 118.4° | 121.8° |
| C1 | C3 | C4 | 121.3° | 119.5° |
| C1 | C3 | H3 | 119.4° | 120.3° |
| C1 | N25 | C24 | 115.2° | 120.5° |
| C6 | C2 | C22 | 127.2° | 121.9° |
| C2 | C6 | C5 | 123.9° | 119.7° |
| C2 | C6 | F29 | 117.8° | 120.1° |
| C2 | C22 | N23 | 120.2° | 118.3° |
| C2 | C22 | N26 | 122.0° | 120.9° |
| C3 | C4 | C5 | 118.9° | 120.6° |
| C3 | C4 | C7 | 122.1° | 119.7° |
| C4 | C3 | H3 | 119.4° | 120.2° |
| C5 | C4 | C7 | 119.0° | 119.6° |
| C4 | C5 | C6 | 119.7° | 120.8° |
| C4 | C5 | H5 | 120.2° | 119.6° |
| C4 | C7 | C8 | 122.5° | 120.1° |
| C4 | C7 | C12 | 119.1° | 120.2° |
| C5 | C6 | F29 | 118.2° | 120.1° |
| C6 | C5 | H5 | 120.2° | 119.6° |
| C8 | C7 | C12 | 118.5° | 119.7° |
| C7 | C8 | C9 | 120.6° | 119.9° |
| C7 | C8 | H8 | 119.7° | 120.0° |
| C7 | C12 | C11 | 120.5° | 119.9° |
| C7 | C12 | H12 | 119.7° | 120.1° |
| C8 | C9 | C10 | 120.5° | 120.1° |
| C9 | C8 | H8 | 119.7° | 120.1° |
| C8 | C9 | H9 | 119.8° | 119.9° |
| C9 | C10 | C11 | 118.9° | 120.2° |
| C9 | C10 | H10 | 120.6° | 119.9° |
| C10 | C9 | H9 | 119.8° | 119.9° |
| C10 | C11 | C12 | 121.0° | 120.1° |
| C10 | C11 | S13 | 120.5° | 120.0° |
| C11 | C10 | H10 | 120.6° | 119.9° |
| C12 | C11 | S13 | 118.2° | 119.9° |
| C11 | C12 | H12 | 119.7° | 120.1° |
| C11 | S13 | N14 | 106.9° | 107.2° |
| C11 | S13 | O27 | 106.3° | 106.4° |
| C11 | S13 | O28 | 107.7° | 106.4° |
| N14 | S13 | O27 | 108.1° | 106.4° |
| N14 | S13 | O28 | 108.6° | 106.4° |
| S13 | N14 | C15 | 125.9° | 120.0° |
| S13 | N14 | H14 | 117.0° | 120.1° |
| O27 | S13 | O28 | 118.6° | 123.2° |
| N14 | C15 | C16 | 112.6° | 120.0° |
| N14 | C15 | O17 | 125.1° | 119.9° |
| C15 | N14 | H14 | 117.0° | 119.9° |
| C16 | C15 | O17 | 122.3° | 120.0° |
| C15 | C16 | C18 | 114.1° | 110.3° |
| C15 | C16 | N21 | 110.1° | 110.4° |
| C15 | C16 | H16 | 109.2° | 110.4° |
| C18 | C16 | N21 | 104.7° | 104.7° |
| C16 | C18 | C19 | 102.6° | 101.7° |
| C18 | C16 | H16 | 109.1° | 110.4° |
| C16 | C18 | H18B | 111.2° | 111.0° |
| C16 | C18 | H18A | 111.2° | 111.0° |
| C16 | N21 | C20 | 107.5° | 108.6° |
| N21 | C16 | H16 | 109.5° | 110.5° |
| C16 | N21 | H21 | 110.0° | 111.0° |
| C18 | C19 | C20 | 103.5° | 103.0° |
| C19 | C18 | H18B | 111.2° | 111.0° |
| C19 | C18 | H18A | 111.2° | 110.9° |
| C18 | C19 | H19A | 110.9° | 110.8° |
| C18 | C19 | H19B | 110.9° | 110.7° |
| C19 | C20 | N21 | 103.6° | 107.2° |
| C19 | C20 | H20B | 110.9° | 109.9° |
| C19 | C20 | H20A | 110.9° | 110.0° |
| C20 | C19 | H19A | 110.9° | 110.7° |
| C20 | C19 | H19B | 111.0° | 110.7° |
| N21 | C20 | H20B | 110.9° | 109.9° |
| N21 | C20 | H20A | 110.9° | 109.9° |
| C20 | N21 | H21 | 110.0° | 111.0° |
| N23 | C22 | N26 | 117.7° | 120.9° |
| C22 | N23 | C24 | 117.9° | 121.5° |
| C22 | N26 | H26B | 109.5° | 120.0° |
| C22 | N26 | H26A | 109.5° | 120.0° |
| N23 | C24 | N25 | 128.5° | 123.0° |
| N23 | C24 | H24 | 115.7° | 118.5° |
| N25 | C24 | H24 | 115.7° | 118.5° |
| H20B | C20 | H20A | 109.5° | 109.8° |
| H18B | C18 | H18A | 109.5° | 110.9° |
| H19A | C19 | H19B | 109.5° | 110.8° |
| H26B | N26 | H26A | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | N25 | 179.2° | 179.7° |
| C1 | C2 | C6 | C22 | 178.6° | 179.7° |
| C2 | C1 | C3 | C4 | 0.1° | 0.5° |
| C1 | C2 | C6 | C5 | 0.5° | 0.0° |
| C1 | C2 | C6 | F29 | 177.3° | 180.0° |
| C1 | C2 | C22 | N23 | 0.4° | 0.0° |
| C1 | C2 | C22 | N26 | 176.5° | 180.0° |
| C2 | C1 | N25 | C24 | 0.0° | 0.6° |
| C2 | C1 | C3 | H3 | 179.9° | 180.0° |
| C3 | C1 | C2 | C6 | 0.3° | 0.2° |
| C3 | C1 | C2 | C22 | 179.0° | 180.0° |
| C1 | C3 | C4 | H3 | 180.0° | 179.5° |
| C1 | C3 | C4 | C5 | 0.3° | 0.5° |
| C1 | C3 | C4 | C7 | 179.5° | 179.7° |
| C3 | C1 | N25 | C24 | 179.1° | 179.7° |
| N25 | C1 | C2 | C6 | 178.9° | 180.0° |
| N25 | C1 | C2 | C22 | 0.1° | 0.3° |
| N25 | C1 | C3 | C4 | 179.3° | 179.8° |
| C1 | N25 | C24 | N23 | 0.2° | 0.7° |
| C1 | N25 | C24 | H24 | 179.8° | 180.0° |
| N25 | C1 | C3 | H3 | 0.7° | 0.2° |
| C2 | C6 | C5 | C4 | 0.4° | 0.0° |
| C2 | C6 | C5 | F29 | 177.8° | 180.0° |
| C6 | C2 | C22 | N23 | 179.0° | 179.7° |
| C6 | C2 | C22 | N26 | 2.1° | 0.3° |
| C2 | C6 | C5 | H5 | 179.6° | 180.0° |
| C22 | C2 | C6 | C5 | 179.1° | 179.7° |
| C22 | C2 | C6 | F29 | 1.3° | 0.3° |
| C2 | C22 | N23 | N26 | 177.0° | 180.0° |
| C2 | C22 | N23 | C24 | 0.5° | 0.0° |
| C2 | C22 | N26 | H26B | 177.0° | 170.7° |
| C2 | C22 | N26 | H26A | 56.9° | 9.3° |
| C3 | C4 | C5 | C7 | 179.2° | 179.7° |
| C3 | C4 | C5 | C6 | 0.1° | 0.2° |
| C3 | C4 | C7 | C8 | 7.1° | 0.2° |
| C3 | C4 | C7 | C12 | 172.5° | 180.0° |
| C3 | C4 | C5 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | F29 | 177.4° | 179.9° |
| C5 | C4 | C7 | C8 | 173.7° | 180.0° |
| C5 | C4 | C7 | C12 | 6.7° | 0.2° |
| C5 | C4 | C3 | H3 | 179.7° | 180.0° |
| C7 | C4 | C5 | C6 | 179.3° | 180.0° |
| C4 | C7 | C8 | C12 | 179.6° | 179.8° |
| C4 | C7 | C8 | C9 | 180.0° | 180.0° |
| C4 | C7 | C12 | C11 | 180.0° | 180.0° |
| C7 | C4 | C5 | H5 | 0.7° | 0.0° |
| C4 | C7 | C8 | H8 | 0.0° | 0.0° |
| C7 | C4 | C3 | H3 | 0.5° | 0.2° |
| C4 | C7 | C12 | H12 | 0.1° | 0.1° |
| F29 | C6 | C5 | H5 | 2.6° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.3° | 0.0° |
| C8 | C7 | C12 | C11 | 0.4° | 0.2° |
| C7 | C8 | C9 | H9 | 179.7° | 180.0° |
| C8 | C7 | C12 | H12 | 179.6° | 179.7° |
| C12 | C7 | C8 | C9 | 0.3° | 0.2° |
| C7 | C12 | C11 | C10 | 0.4° | 0.1° |
| C7 | C12 | C11 | H12 | 180.0° | 179.9° |
| C7 | C12 | C11 | S13 | 173.7° | 180.0° |
| C12 | C7 | C8 | H8 | 179.6° | 179.8° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.3° | 0.3° |
| C8 | C9 | C10 | H10 | 179.7° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.4° | 0.3° |
| C9 | C10 | C11 | S13 | 173.7° | 179.7° |
| C10 | C9 | C8 | H8 | 179.7° | 180.0° |
| C10 | C11 | C12 | S13 | 174.1° | 180.0° |
| C10 | C11 | S13 | N14 | 45.8° | 90.0° |
| C10 | C11 | S13 | O27 | 69.5° | 156.5° |
| C10 | C11 | S13 | O28 | 162.4° | 23.5° |
| C11 | C10 | C9 | H9 | 179.7° | 179.8° |
| C10 | C11 | C12 | H12 | 179.6° | 180.0° |
| C12 | C11 | S13 | N14 | 140.0° | 90.0° |
| C12 | C11 | S13 | O27 | 104.7° | 23.5° |
| C12 | C11 | S13 | O28 | 23.4° | 156.4° |
| C12 | C11 | C10 | H10 | 179.6° | 180.0° |
| C11 | S13 | N14 | O27 | 114.1° | 113.5° |
| C11 | S13 | N14 | O28 | 116.0° | 113.5° |
| C11 | S13 | O27 | O28 | 121.4° | 123.0° |
| C11 | S13 | N14 | C15 | 76.6° | 65.0° |
| S13 | C11 | C10 | H10 | 6.4° | 0.0° |
| S13 | C11 | C12 | H12 | 6.3° | 0.1° |
| C11 | S13 | N14 | H14 | 103.4° | 115.0° |
| N14 | S13 | O27 | O28 | 124.1° | 123.0° |
| S13 | N14 | C15 | H14 | 180.0° | 180.0° |
| S13 | N14 | C15 | C16 | 176.6° | 180.0° |
| S13 | N14 | C15 | O17 | 3.7° | 0.0° |
| O27 | S13 | N14 | C15 | 169.3° | 48.5° |
| O27 | S13 | N14 | H14 | 10.6° | 131.5° |
| O28 | S13 | N14 | C15 | 39.4° | 178.5° |
| O28 | S13 | N14 | H14 | 140.6° | 1.5° |
| N14 | C15 | C16 | O17 | 179.7° | 180.0° |
| N14 | C15 | C16 | C18 | 67.7° | 80.0° |
| N14 | C15 | C16 | N21 | 174.9° | 164.7° |
| N14 | C15 | C16 | H16 | 54.6° | 42.2° |
| C15 | C16 | C18 | N21 | 120.4° | 118.8° |
| C15 | C16 | C18 | H16 | 122.4° | 122.3° |
| C15 | C16 | N21 | H16 | 120.2° | 122.4° |
| C15 | C16 | C18 | C19 | 89.5° | 155.9° |
| C15 | C16 | N21 | C20 | 115.5° | 142.9° |
| C16 | C15 | N14 | H14 | 3.4° | 0.0° |
| C15 | C16 | C18 | H18B | 29.4° | 37.7° |
| C15 | C16 | C18 | H18A | 151.6° | 86.1° |
| C15 | C16 | N21 | H21 | 124.8° | 94.8° |
| O17 | C15 | C16 | C18 | 112.0° | 100.0° |
| O17 | C15 | C16 | N21 | 5.3° | 15.3° |
| O17 | C15 | N14 | H14 | 176.3° | 180.0° |
| O17 | C15 | C16 | H16 | 125.7° | 137.8° |
| C18 | C16 | N21 | H16 | 116.8° | 118.8° |
| C16 | C18 | C19 | H18B | 118.9° | 118.1° |
| C16 | C18 | C19 | H18A | 118.9° | 118.1° |
| C16 | C18 | C19 | C20 | 42.7° | 35.7° |
| C18 | C16 | N21 | C20 | 7.5° | 24.1° |
| C16 | C18 | H18B | H18A | 123.2° | 123.8° |
| C16 | C18 | C19 | H19A | 76.4° | 82.7° |
| C16 | C18 | C19 | H19B | 161.7° | 154.1° |
| C18 | C16 | N21 | H21 | 112.1° | 146.4° |
| N21 | C16 | C18 | C19 | 30.9° | 37.1° |
| C16 | N21 | C20 | C19 | 18.3° | 1.0° |
| C16 | N21 | C20 | H21 | 119.7° | 122.3° |
| C16 | N21 | C20 | H20B | 137.3° | 120.4° |
| C16 | N21 | C20 | H20A | 100.8° | 118.6° |
| N21 | C16 | C18 | H18B | 149.8° | 81.1° |
| N21 | C16 | C18 | H18A | 87.9° | 155.1° |
| C18 | C19 | C20 | H19A | 119.0° | 118.4° |
| C18 | C19 | C20 | H19B | 119.0° | 118.4° |
| C18 | C19 | C20 | N21 | 38.1° | 22.3° |
| C18 | C19 | C20 | H20B | 157.2° | 97.2° |
| C18 | C19 | C20 | H20A | 80.9° | 141.8° |
| C19 | C18 | C16 | H16 | 148.1° | 81.8° |
| C19 | C18 | H18B | H18A | 123.2° | 123.8° |
| C18 | C19 | H19A | H19B | 122.7° | 123.2° |
| C19 | C20 | N21 | H20B | 119.1° | 119.4° |
| C19 | C20 | N21 | H20A | 119.0° | 119.6° |
| C19 | C20 | H20B | H20A | 122.7° | 121.1° |
| C20 | C19 | C18 | H18B | 161.6° | 82.5° |
| C20 | C19 | C18 | H18A | 76.2° | 153.7° |
| C20 | C19 | H19A | H19B | 122.8° | 123.2° |
| C19 | C20 | N21 | H21 | 137.9° | 123.3° |
| N21 | C20 | H20B | H20A | 122.7° | 121.1° |
| C20 | N21 | C16 | H16 | 124.3° | 94.7° |
| N21 | C20 | C19 | H19A | 80.9° | 96.1° |
| N21 | C20 | C19 | H19B | 157.2° | 140.7° |
| C22 | N23 | C24 | N25 | 0.5° | 0.3° |
| C22 | N23 | C24 | H24 | 179.5° | 179.7° |
| N23 | C22 | N26 | H26B | 0.0° | 9.3° |
| N23 | C22 | N26 | H26A | 120.0° | 170.7° |
| N26 | C22 | N23 | C24 | 176.4° | 180.0° |
| C22 | N26 | H26B | H26A | 120.0° | 180.0° |
| N23 | C24 | N25 | H24 | 180.0° | 179.3° |
| H8 | C8 | C9 | H9 | 0.3° | 0.0° |
| H10 | C10 | C9 | H9 | 0.3° | 0.0° |
| H20B | C20 | C19 | H19A | 38.2° | 144.4° |
| H20B | C20 | C19 | H19B | 83.8° | 21.2° |
| H20B | C20 | N21 | H21 | 103.0° | 117.3° |
| H20A | C20 | C19 | H19A | 160.1° | 23.4° |
| H20A | C20 | C19 | H19B | 38.1° | 99.8° |
| H20A | C20 | N21 | H21 | 18.9° | 3.7° |
| H16 | C16 | C18 | H18B | 93.1° | 160.0° |
| H16 | C16 | C18 | H18A | 29.2° | 36.2° |
| H16 | C16 | N21 | H21 | 4.7° | 27.5° |
| H18B | C18 | C19 | H19A | 42.5° | 159.2° |
| H18B | C18 | C19 | H19B | 79.4° | 35.9° |
| H18A | C18 | C19 | H19A | 164.7° | 35.4° |
| H18A | C18 | C19 | H19B | 42.8° | 87.9° |
