QGW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C18 | sing | 1.53Å | 1.50Å | |
| C18 | C17 | sing | 1.53Å | 1.47Å | |
| C16 | C15 | sing | 1.51Å | 1.54Å | |
| C17 | C12 | sing | 1.51Å | 1.49Å | |
| O3 | C15 | sing | 1.34Å | 1.34Å | |
| O3 | C13 | sing | 1.36Å | 1.35Å | |
| C15 | O4 | doub | 1.21Å | 1.22Å | |
| C13 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.37Å | 1.38Å | Aromatic |
| C11 | C2 | doub | 1.39Å | 1.37Å | Aromatic |
| C14 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.41Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.48Å | 1.44Å | |
| C1 | O1 | sing | 1.35Å | 1.33Å | |
| O1 | C5 | sing | 1.33Å | 1.30Å | |
| O2 | C3 | doub | 1.22Å | 1.22Å | |
| C3 | C4 | sing | 1.48Å | 1.46Å | |
| C5 | C4 | doub | 1.36Å | 1.34Å | |
| C5 | C6 | sing | 1.51Å | 1.46Å | |
| C4 | C7 | sing | 1.48Å | 1.46Å | |
| C7 | S1 | sing | 1.76Å | 1.72Å | Aromatic |
| C7 | N1 | doub | 1.30Å | 1.28Å | Aromatic |
| S1 | C9 | sing | 1.76Å | 1.65Å | Aromatic |
| N1 | C8 | sing | 1.31Å | 1.31Å | Aromatic |
| C8 | C9 | doub | 1.34Å | 1.36Å | Aromatic |
| C8 | C10 | sing | 1.51Å | 1.49Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C6 | H17 | sing | 1.09Å | 1.10Å | |
| C6 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C18 | C17 | 112.2° | 109.5° |
| C19 | C18 | H11 | 108.8° | 109.5° |
| C19 | C18 | H12 | 108.8° | 109.5° |
| C18 | C19 | H13 | 109.5° | 109.5° |
| C18 | C19 | H14 | 109.4° | 109.5° |
| C18 | C19 | H15 | 109.4° | 109.5° |
| C18 | C17 | C12 | 111.3° | 109.5° |
| C18 | C17 | H9 | 109.0° | 109.5° |
| C18 | C17 | H10 | 109.0° | 109.5° |
| C17 | C18 | H11 | 108.8° | 109.5° |
| C17 | C18 | H12 | 108.8° | 109.5° |
| C16 | C15 | O3 | 109.4° | 120.0° |
| C16 | C15 | O4 | 125.3° | 120.1° |
| C15 | C16 | H6 | 109.5° | 109.4° |
| C15 | C16 | H7 | 109.5° | 109.5° |
| C15 | C16 | H8 | 109.5° | 109.5° |
| C17 | C12 | C13 | 117.3° | 119.9° |
| C17 | C12 | C11 | 119.7° | 119.9° |
| C12 | C17 | H9 | 109.0° | 109.5° |
| C12 | C17 | H10 | 109.0° | 109.5° |
| C15 | O3 | C13 | 123.3° | 117.0° |
| O3 | C15 | O4 | 125.3° | 119.9° |
| O3 | C13 | C12 | 114.7° | 119.7° |
| O3 | C13 | C14 | 125.8° | 119.6° |
| C12 | C13 | C14 | 119.5° | 120.7° |
| C13 | C12 | C11 | 123.0° | 120.3° |
| C13 | C14 | C1 | 117.3° | 119.8° |
| C13 | C14 | H5 | 121.3° | 120.1° |
| C12 | C11 | C2 | 118.0° | 119.7° |
| C12 | C11 | H4 | 121.0° | 120.2° |
| C11 | C2 | C1 | 121.2° | 120.6° |
| C11 | C2 | C3 | 117.5° | 121.4° |
| C2 | C11 | H4 | 121.0° | 120.1° |
| C14 | C1 | C2 | 121.0° | 118.9° |
| C14 | C1 | O1 | 116.4° | 120.4° |
| C1 | C14 | H5 | 121.3° | 120.1° |
| C1 | C2 | C3 | 121.3° | 118.0° |
| C2 | C1 | O1 | 122.7° | 120.6° |
| C2 | C3 | O2 | 121.0° | 122.0° |
| C2 | C3 | C4 | 112.3° | 115.8° |
| C1 | O1 | C5 | 116.2° | 121.3° |
| O1 | C5 | C4 | 128.5° | 123.0° |
| O1 | C5 | C6 | 103.2° | 118.4° |
| O2 | C3 | C4 | 126.7° | 122.1° |
| C3 | C4 | C5 | 119.0° | 118.1° |
| C3 | C4 | C7 | 113.5° | 121.0° |
| C4 | C5 | C6 | 128.3° | 118.5° |
| C5 | C4 | C7 | 126.9° | 120.9° |
| C5 | C6 | H16 | 109.5° | 109.5° |
| C5 | C6 | H17 | 109.5° | 109.5° |
| C5 | C6 | H18 | 109.5° | 109.4° |
| C4 | C7 | S1 | 122.4° | 125.4° |
| C4 | C7 | N1 | 124.8° | 125.5° |
| S1 | C7 | N1 | 112.1° | 109.0° |
| C7 | S1 | C9 | 91.0° | 89.8° |
| C7 | N1 | C8 | 111.1° | 117.0° |
| S1 | C9 | C8 | 107.7° | 108.2° |
| S1 | C9 | H19 | 126.1° | 125.9° |
| N1 | C8 | C9 | 117.9° | 115.9° |
| N1 | C8 | C10 | 121.0° | 122.1° |
| C9 | C8 | C10 | 121.1° | 122.0° |
| C8 | C9 | H19 | 126.1° | 125.9° |
| C8 | C10 | H1 | 109.5° | 109.5° |
| C8 | C10 | H2 | 109.5° | 109.4° |
| C8 | C10 | H3 | 109.4° | 109.5° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H1 | C10 | H3 | 109.5° | 109.5° |
| H2 | C10 | H3 | 109.5° | 109.4° |
| H6 | C16 | H7 | 109.5° | 109.5° |
| H6 | C16 | H8 | 109.4° | 109.5° |
| H7 | C16 | H8 | 109.5° | 109.5° |
| H9 | C17 | H10 | 109.5° | 109.5° |
| H11 | C18 | H12 | 109.5° | 109.5° |
| H13 | C19 | H14 | 109.5° | 109.5° |
| H13 | C19 | H15 | 109.5° | 109.4° |
| H14 | C19 | H15 | 109.5° | 109.5° |
| H16 | C6 | H17 | 109.4° | 109.5° |
| H16 | C6 | H18 | 109.5° | 109.4° |
| H17 | C6 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C18 | C17 | H11 | 120.4° | 120.0° |
| C19 | C18 | C17 | H12 | 120.4° | 120.0° |
| C19 | C18 | C17 | C12 | 78.2° | 180.0° |
| C19 | C18 | C17 | H9 | 42.1° | 60.0° |
| C19 | C18 | C17 | H10 | 161.6° | 60.0° |
| C19 | C18 | H11 | H12 | 118.7° | 120.0° |
| C18 | C19 | H13 | H14 | 120.0° | 120.0° |
| C18 | C19 | H13 | H15 | 120.0° | 120.0° |
| C18 | C19 | H14 | H15 | 119.9° | 120.0° |
| C18 | C17 | C12 | H9 | 120.2° | 120.0° |
| C18 | C17 | C12 | H10 | 120.3° | 120.0° |
| C18 | C17 | C12 | C13 | 100.1° | 84.8° |
| C18 | C17 | C12 | C11 | 79.5° | 95.0° |
| C18 | C17 | H9 | H10 | 119.1° | 120.0° |
| C17 | C18 | H11 | H12 | 118.8° | 120.0° |
| C17 | C18 | C19 | H13 | 180.0° | 60.0° |
| C17 | C18 | C19 | H14 | 60.0° | 60.0° |
| C17 | C18 | C19 | H15 | 60.0° | 180.0° |
| C16 | C15 | O3 | O4 | 180.0° | 180.0° |
| C16 | C15 | O3 | C13 | 149.4° | 174.9° |
| C15 | C16 | H6 | H7 | 120.0° | 120.0° |
| C15 | C16 | H6 | H8 | 120.0° | 120.0° |
| C15 | C16 | H7 | H8 | 120.0° | 120.0° |
| C17 | C12 | C13 | O3 | 0.1° | 0.4° |
| C17 | C12 | C13 | C11 | 179.6° | 179.8° |
| C17 | C12 | C13 | C14 | 179.4° | 179.8° |
| C17 | C12 | C11 | C2 | 178.7° | 180.0° |
| C17 | C12 | C11 | H4 | 1.3° | 0.0° |
| C12 | C17 | H9 | H10 | 119.2° | 120.0° |
| C12 | C17 | C18 | H11 | 161.4° | 60.0° |
| C12 | C17 | C18 | H12 | 42.2° | 60.0° |
| C15 | O3 | C13 | C12 | 108.2° | 80.1° |
| C15 | O3 | C13 | C14 | 72.5° | 99.8° |
| O3 | C15 | C16 | H6 | 180.0° | 180.0° |
| O3 | C15 | C16 | H7 | 60.0° | 60.0° |
| O3 | C15 | C16 | H8 | 60.0° | 60.0° |
| C13 | O3 | C15 | O4 | 30.6° | 5.1° |
| O3 | C13 | C12 | C14 | 179.3° | 179.9° |
| O3 | C13 | C12 | C11 | 179.5° | 179.8° |
| O3 | C13 | C14 | C1 | 178.9° | 179.8° |
| O3 | C13 | C14 | H5 | 1.2° | 0.2° |
| O4 | C15 | C16 | H6 | 0.0° | 0.0° |
| O4 | C15 | C16 | H7 | 120.0° | 120.0° |
| O4 | C15 | C16 | H8 | 120.0° | 120.0° |
| C13 | C12 | C11 | C2 | 0.9° | 0.2° |
| C12 | C13 | C14 | C1 | 0.4° | 0.0° |
| C13 | C12 | C11 | H4 | 179.1° | 179.9° |
| C12 | C13 | C14 | H5 | 179.6° | 180.0° |
| C13 | C12 | C17 | H9 | 20.1° | 155.2° |
| C13 | C12 | C17 | H10 | 139.6° | 35.1° |
| C14 | C13 | C12 | C11 | 0.2° | 0.0° |
| C13 | C14 | C1 | H5 | 180.0° | 180.0° |
| C13 | C14 | C1 | C2 | 0.3° | 0.2° |
| C13 | C14 | C1 | O1 | 179.7° | 179.5° |
| C12 | C11 | C2 | H4 | 180.0° | 180.0° |
| C12 | C11 | C2 | C1 | 0.9° | 0.4° |
| C12 | C11 | C2 | C3 | 180.0° | 179.2° |
| C11 | C12 | C17 | H9 | 160.3° | 25.0° |
| C11 | C12 | C17 | H10 | 40.7° | 145.0° |
| C11 | C2 | C1 | C14 | 0.4° | 0.4° |
| C11 | C2 | C1 | C3 | 179.0° | 179.6° |
| C11 | C2 | C1 | O1 | 179.0° | 179.3° |
| C11 | C2 | C3 | O2 | 1.1° | 13.0° |
| C11 | C2 | C3 | C4 | 177.9° | 167.1° |
| C14 | C1 | C2 | O1 | 179.3° | 179.7° |
| C14 | C1 | C2 | C3 | 179.4° | 179.2° |
| C14 | C1 | O1 | C5 | 179.9° | 164.5° |
| C2 | C1 | O1 | C5 | 0.7° | 15.8° |
| C1 | C2 | C3 | O2 | 179.9° | 167.4° |
| C1 | C2 | C3 | C4 | 1.1° | 12.5° |
| C1 | C2 | C11 | H4 | 179.1° | 179.6° |
| C2 | C1 | C14 | H5 | 179.7° | 179.8° |
| C3 | C2 | C1 | O1 | 0.0° | 1.1° |
| C2 | C3 | O2 | C4 | 178.8° | 179.9° |
| C2 | C3 | C4 | C5 | 3.0° | 12.7° |
| C2 | C3 | C4 | C7 | 175.4° | 167.2° |
| C3 | C2 | C11 | H4 | 0.0° | 0.8° |
| C1 | O1 | C5 | C4 | 3.1° | 16.0° |
| C1 | O1 | C5 | C6 | 179.9° | 164.1° |
| O1 | C1 | C14 | H5 | 0.3° | 0.5° |
| O1 | C5 | C4 | C3 | 4.3° | 1.0° |
| O1 | C5 | C4 | C6 | 176.1° | 180.0° |
| O1 | C5 | C4 | C7 | 175.6° | 179.1° |
| O1 | C5 | C6 | H16 | 0.0° | 95.8° |
| O1 | C5 | C6 | H17 | 120.0° | 24.3° |
| O1 | C5 | C6 | H18 | 120.0° | 144.2° |
| O2 | C3 | C4 | C5 | 178.1° | 167.2° |
| O2 | C3 | C4 | C7 | 5.7° | 12.9° |
| C3 | C4 | C5 | C7 | 171.3° | 179.9° |
| C3 | C4 | C5 | C6 | 179.6° | 179.1° |
| C3 | C4 | C7 | S1 | 12.7° | 4.6° |
| C3 | C4 | C7 | N1 | 157.7° | 175.1° |
| C5 | C4 | C7 | S1 | 175.6° | 175.5° |
| C5 | C4 | C7 | N1 | 13.9° | 4.8° |
| C4 | C5 | C6 | H16 | 176.8° | 84.1° |
| C4 | C5 | C6 | H17 | 56.8° | 155.8° |
| C4 | C5 | C6 | H18 | 63.2° | 35.8° |
| C6 | C5 | C4 | C7 | 8.3° | 0.9° |
| C5 | C6 | H16 | H17 | 120.0° | 120.1° |
| C5 | C6 | H16 | H18 | 120.0° | 119.9° |
| C5 | C6 | H17 | H18 | 120.0° | 119.9° |
| C4 | C7 | S1 | N1 | 171.6° | 179.7° |
| C4 | C7 | S1 | C9 | 174.7° | 180.0° |
| C4 | C7 | N1 | C8 | 174.4° | 180.0° |
| S1 | C7 | N1 | C8 | 3.1° | 0.3° |
| C7 | S1 | C9 | C8 | 2.2° | 0.2° |
| C7 | S1 | C9 | H19 | 177.7° | 179.8° |
| N1 | C7 | S1 | C9 | 3.2° | 0.3° |
| C7 | N1 | C8 | C9 | 1.4° | 0.1° |
| C7 | N1 | C8 | C10 | 177.9° | 179.8° |
| S1 | C9 | C8 | N1 | 1.0° | 0.1° |
| S1 | C9 | C8 | H19 | 180.0° | 180.0° |
| S1 | C9 | C8 | C10 | 179.6° | 180.0° |
| N1 | C8 | C9 | C10 | 179.3° | 179.9° |
| N1 | C8 | C10 | H1 | 0.0° | 89.9° |
| N1 | C8 | C10 | H2 | 120.0° | 30.1° |
| N1 | C8 | C10 | H3 | 120.0° | 150.0° |
| N1 | C8 | C9 | H19 | 178.9° | 179.9° |
| C9 | C8 | C10 | H1 | 179.3° | 90.0° |
| C9 | C8 | C10 | H2 | 59.3° | 150.0° |
| C9 | C8 | C10 | H3 | 60.7° | 30.1° |
| C8 | C10 | H1 | H2 | 120.0° | 120.0° |
| C8 | C10 | H1 | H3 | 120.0° | 120.1° |
| C8 | C10 | H2 | H3 | 120.0° | 120.0° |
| C10 | C8 | C9 | H19 | 0.4° | 0.0° |
| H1 | C10 | H2 | H3 | 120.0° | 120.0° |
| H6 | C16 | H7 | H8 | 119.9° | 120.0° |
| H9 | C17 | C18 | H11 | 78.3° | 180.0° |
| H9 | C17 | C18 | H12 | 162.5° | 60.0° |
| H10 | C17 | C18 | H11 | 41.2° | 60.0° |
| H10 | C17 | C18 | H12 | 78.0° | 180.0° |
| H11 | C18 | C19 | H13 | 59.5° | 180.0° |
| H11 | C18 | C19 | H14 | 60.4° | 60.0° |
| H11 | C18 | C19 | H15 | 179.6° | 60.1° |
| H12 | C18 | C19 | H13 | 59.6° | 60.0° |
| H12 | C18 | C19 | H14 | 179.6° | 180.0° |
| H12 | C18 | C19 | H15 | 60.4° | 60.0° |
| H13 | C19 | H14 | H15 | 120.0° | 120.0° |
| H16 | C6 | H17 | H18 | 120.0° | 120.0° |
