TQW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C20 | sing | 1.53Å | 1.50Å | |
| C19 | N07 | sing | 1.47Å | 1.46Å | |
| O18 | S08 | doub | 1.42Å | 1.49Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| N07 | S08 | sing | 1.66Å | 1.66Å | |
| N07 | C06 | sing | 1.40Å | 1.47Å | |
| S08 | O09 | doub | 1.42Å | 1.48Å | |
| S08 | C10 | sing | 1.76Å | 1.78Å | |
| C05 | C06 | doub | 1.39Å | 1.42Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.51Å | 1.56Å | |
| C22 | C23 | doub | 1.39Å | 1.41Å | Aromatic |
| C04 | C03 | doub | 1.39Å | 1.42Å | Aromatic |
| C10 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C23 | C03 | sing | 1.39Å | 1.42Å | Aromatic |
| C03 | O02 | sing | 1.36Å | 1.40Å | |
| O02 | C01 | sing | 1.43Å | 1.40Å | |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C16 | sing | 1.47Å | 1.52Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | O1 | doub | 1.21Å | 1.42Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | N07 | 116.2° | 107.8° |
| C19 | C20 | C21 | 115.9° | 108.9° |
| C20 | C19 | H13 | 107.8° | 109.8° |
| C20 | C19 | H14 | 107.7° | 109.8° |
| C19 | C20 | H15 | 107.9° | 109.6° |
| C19 | C20 | H16 | 107.8° | 109.6° |
| C19 | N07 | S08 | 115.3° | 120.6° |
| C19 | N07 | C06 | 119.4° | 118.9° |
| N07 | C19 | H13 | 107.8° | 109.8° |
| N07 | C19 | H14 | 107.8° | 109.8° |
| O18 | S08 | N07 | 106.9° | 106.4° |
| O18 | S08 | O09 | 112.5° | 123.2° |
| O18 | S08 | C10 | 109.7° | 106.4° |
| C20 | C21 | C22 | 110.9° | 110.5° |
| C21 | C20 | H15 | 107.8° | 109.6° |
| C21 | C20 | H16 | 107.9° | 109.5° |
| C20 | C21 | H17 | 109.1° | 109.3° |
| C20 | C21 | H18 | 109.1° | 109.3° |
| S08 | N07 | C06 | 118.5° | 120.5° |
| N07 | S08 | O09 | 110.1° | 106.4° |
| N07 | S08 | C10 | 107.3° | 107.2° |
| N07 | C06 | C05 | 118.8° | 119.1° |
| N07 | C06 | C22 | 118.8° | 120.8° |
| O09 | S08 | C10 | 110.1° | 106.4° |
| S08 | C10 | C15 | 118.6° | 119.8° |
| S08 | C10 | C11 | 118.5° | 119.9° |
| C06 | C05 | C04 | 116.5° | 120.1° |
| C05 | C06 | C22 | 122.4° | 120.1° |
| C06 | C05 | H5 | 121.8° | 120.0° |
| C05 | C04 | C03 | 121.3° | 119.9° |
| C05 | C04 | H4 | 119.4° | 120.1° |
| C04 | C05 | H5 | 121.8° | 119.9° |
| C06 | C22 | C21 | 117.9° | 121.5° |
| C06 | C22 | C23 | 121.7° | 119.6° |
| C21 | C22 | C23 | 120.4° | 118.9° |
| C22 | C21 | H17 | 109.1° | 109.3° |
| C22 | C21 | H18 | 109.1° | 109.2° |
| C22 | C23 | C03 | 115.7° | 120.3° |
| C22 | C23 | H19 | 122.1° | 119.8° |
| C04 | C03 | C23 | 122.4° | 120.0° |
| C04 | C03 | O02 | 117.2° | 120.0° |
| C03 | C04 | H4 | 119.4° | 120.1° |
| C15 | C10 | C11 | 122.9° | 120.3° |
| C10 | C15 | C14 | 119.4° | 120.1° |
| C10 | C15 | H9 | 120.3° | 120.0° |
| C10 | C11 | C12 | 117.7° | 120.2° |
| C10 | C11 | H6 | 121.1° | 119.8° |
| C15 | C14 | C13 | 118.9° | 119.8° |
| C15 | C14 | H8 | 120.5° | 120.1° |
| C14 | C15 | H9 | 120.3° | 119.9° |
| C23 | C03 | O02 | 120.3° | 119.9° |
| C03 | C23 | H19 | 122.1° | 119.9° |
| C03 | O02 | C01 | 119.1° | 117.0° |
| O02 | C01 | H1 | 109.5° | 109.5° |
| O02 | C01 | H2 | 109.5° | 109.5° |
| O02 | C01 | H3 | 109.5° | 109.5° |
| C11 | C12 | C13 | 119.0° | 119.8° |
| C12 | C11 | H6 | 121.1° | 120.0° |
| C11 | C12 | H7 | 120.5° | 120.1° |
| C14 | C13 | C12 | 122.0° | 119.7° |
| C14 | C13 | C16 | 112.6° | 120.2° |
| C13 | C14 | H8 | 120.5° | 120.1° |
| C12 | C13 | C16 | 125.3° | 120.2° |
| C13 | C12 | H7 | 120.5° | 120.1° |
| C13 | C16 | H10 | 121.7° | 120.0° |
| C13 | C16 | O1 | 116.7° | 120.0° |
| H1 | C01 | H2 | 109.5° | 109.4° |
| H1 | C01 | H3 | 109.4° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H10 | C16 | O1 | 121.7° | 120.0° |
| H13 | C19 | H14 | 109.5° | 109.9° |
| H15 | C20 | H16 | 109.5° | 109.7° |
| H17 | C21 | H18 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | N07 | H13 | 121.0° | 119.6° |
| C20 | C19 | N07 | H14 | 121.0° | 119.5° |
| C19 | C20 | C21 | H15 | 120.9° | 119.9° |
| C19 | C20 | C21 | H16 | 120.9° | 119.8° |
| C20 | C19 | N07 | S08 | 128.1° | 135.3° |
| C20 | C19 | N07 | C06 | 22.6° | 44.7° |
| C19 | C20 | C21 | C22 | 45.2° | 51.4° |
| C20 | C19 | H13 | H14 | 116.9° | 120.8° |
| C19 | C20 | H15 | H16 | 117.1° | 120.3° |
| C19 | C20 | C21 | H17 | 165.3° | 171.7° |
| C19 | C20 | C21 | H18 | 75.1° | 68.8° |
| C19 | N07 | S08 | O18 | 34.7° | 18.4° |
| N07 | C19 | C20 | C21 | 17.5° | 63.3° |
| C19 | N07 | S08 | C06 | 150.9° | 179.9° |
| C19 | N07 | S08 | O09 | 157.2° | 151.4° |
| C19 | N07 | S08 | C10 | 83.0° | 95.1° |
| C19 | N07 | C06 | C05 | 147.5° | 166.7° |
| C19 | N07 | C06 | C22 | 33.4° | 13.5° |
| N07 | C19 | H13 | H14 | 116.9° | 120.8° |
| N07 | C19 | C20 | H15 | 103.4° | 56.6° |
| N07 | C19 | C20 | H16 | 138.5° | 177.0° |
| O18 | S08 | N07 | O09 | 122.5° | 133.0° |
| O18 | S08 | N07 | C10 | 117.7° | 113.5° |
| O18 | S08 | N07 | C06 | 174.3° | 161.5° |
| O18 | S08 | O09 | C10 | 122.7° | 122.9° |
| O18 | S08 | C10 | C15 | 29.7° | 23.5° |
| O18 | S08 | C10 | C11 | 151.0° | 156.7° |
| C20 | C21 | C22 | C06 | 35.7° | 20.7° |
| C20 | C21 | C22 | H17 | 120.2° | 120.3° |
| C20 | C21 | C22 | H18 | 120.2° | 120.3° |
| C20 | C21 | C22 | C23 | 141.8° | 159.6° |
| C21 | C20 | C19 | H13 | 103.5° | 56.3° |
| C21 | C20 | C19 | H14 | 138.5° | 177.2° |
| C21 | C20 | H15 | H16 | 117.1° | 120.3° |
| C20 | C21 | H17 | H18 | 119.4° | 119.6° |
| N07 | S08 | O09 | C10 | 118.1° | 114.1° |
| S08 | N07 | C06 | C05 | 62.8° | 13.3° |
| S08 | N07 | C06 | C22 | 116.4° | 166.4° |
| N07 | S08 | C10 | C15 | 86.1° | 90.0° |
| N07 | S08 | C10 | C11 | 93.2° | 89.7° |
| S08 | N07 | C19 | H13 | 7.1° | 105.2° |
| S08 | N07 | C19 | H14 | 111.0° | 15.7° |
| C06 | N07 | S08 | O09 | 51.8° | 28.5° |
| C06 | N07 | S08 | C10 | 68.0° | 85.0° |
| N07 | C06 | C05 | C22 | 179.1° | 179.8° |
| N07 | C06 | C05 | C04 | 179.6° | 179.6° |
| N07 | C06 | C22 | C21 | 2.1° | 0.5° |
| N07 | C06 | C22 | C23 | 179.5° | 179.8° |
| N07 | C06 | C05 | H5 | 0.4° | 0.3° |
| C06 | N07 | C19 | H13 | 143.6° | 74.9° |
| C06 | N07 | C19 | H14 | 98.4° | 164.2° |
| O09 | S08 | C10 | C15 | 154.1° | 156.5° |
| O09 | S08 | C10 | C11 | 26.6° | 23.8° |
| S08 | C10 | C15 | C11 | 179.3° | 179.7° |
| S08 | C10 | C15 | C14 | 178.4° | 179.7° |
| S08 | C10 | C11 | C12 | 179.7° | 179.7° |
| S08 | C10 | C11 | H6 | 0.3° | 0.3° |
| S08 | C10 | C15 | H9 | 1.7° | 0.3° |
| C06 | C05 | C04 | H5 | 180.0° | 180.0° |
| C05 | C06 | C22 | C21 | 178.8° | 179.8° |
| C05 | C06 | C22 | C23 | 1.4° | 0.0° |
| C06 | C05 | C04 | C03 | 0.3° | 0.0° |
| C06 | C05 | C04 | H4 | 179.7° | 180.0° |
| C04 | C05 | C06 | C22 | 0.5° | 0.1° |
| C05 | C04 | C03 | H4 | 180.0° | 179.9° |
| C05 | C04 | C03 | C23 | 1.1° | 0.3° |
| C05 | C04 | C03 | O02 | 178.4° | 180.0° |
| C06 | C22 | C21 | C23 | 177.5° | 179.7° |
| C06 | C22 | C23 | C03 | 2.0° | 0.3° |
| C22 | C06 | C05 | H5 | 179.5° | 179.9° |
| C06 | C22 | C21 | H17 | 155.9° | 141.0° |
| C06 | C22 | C21 | H18 | 84.5° | 99.6° |
| C06 | C22 | C23 | H19 | 178.0° | 179.9° |
| C21 | C22 | C23 | C03 | 179.4° | 180.0° |
| C22 | C21 | C20 | H15 | 75.8° | 68.4° |
| C22 | C21 | C20 | H16 | 166.1° | 171.2° |
| C22 | C21 | H17 | H18 | 119.4° | 119.4° |
| C21 | C22 | C23 | H19 | 0.6° | 0.4° |
| C22 | C23 | C03 | C04 | 1.8° | 0.4° |
| C22 | C23 | C03 | H19 | 180.0° | 179.6° |
| C22 | C23 | C03 | O02 | 179.1° | 179.8° |
| C23 | C22 | C21 | H17 | 21.6° | 39.3° |
| C23 | C22 | C21 | H18 | 98.0° | 80.2° |
| C04 | C03 | C23 | O02 | 177.3° | 179.8° |
| C04 | C03 | O02 | C01 | 175.0° | 0.0° |
| C03 | C04 | C05 | H5 | 179.7° | 180.0° |
| C04 | C03 | C23 | H19 | 178.1° | 180.0° |
| C10 | C15 | C14 | H9 | 180.0° | 180.0° |
| C15 | C10 | C11 | C12 | 0.4° | 0.0° |
| C10 | C15 | C14 | C13 | 1.7° | 0.0° |
| C15 | C10 | C11 | H6 | 179.6° | 180.0° |
| C10 | C15 | C14 | H8 | 178.3° | 180.0° |
| C11 | C10 | C15 | C14 | 0.9° | 0.0° |
| C10 | C11 | C12 | H6 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.9° | 0.0° |
| C10 | C11 | C12 | H7 | 179.1° | 180.0° |
| C11 | C10 | C15 | H9 | 179.0° | 180.0° |
| C15 | C14 | C13 | H8 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 1.1° | 0.0° |
| C15 | C14 | C13 | C16 | 179.8° | 179.9° |
| C23 | C03 | O02 | C01 | 7.6° | 179.8° |
| C23 | C03 | C04 | H4 | 178.9° | 179.7° |
| C03 | O02 | C01 | H1 | 180.0° | 60.0° |
| C03 | O02 | C01 | H2 | 60.0° | 59.9° |
| C03 | O02 | C01 | H3 | 60.0° | 180.0° |
| O02 | C03 | C04 | H4 | 1.6° | 0.1° |
| O02 | C03 | C23 | H19 | 0.9° | 0.2° |
| O02 | C01 | H1 | H2 | 120.0° | 120.0° |
| O02 | C01 | H1 | H3 | 120.0° | 120.0° |
| O02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C11 | C12 | C13 | H7 | 180.0° | 180.0° |
| C11 | C12 | C13 | C16 | 178.8° | 180.0° |
| C14 | C13 | C12 | C16 | 179.0° | 179.9° |
| C14 | C13 | C12 | H7 | 179.8° | 180.0° |
| C13 | C14 | C15 | H9 | 178.3° | 180.0° |
| C14 | C13 | C16 | H10 | 2.2° | 0.0° |
| C14 | C13 | C16 | O1 | 177.8° | 180.0° |
| C13 | C12 | C11 | H6 | 179.1° | 180.0° |
| C12 | C13 | C14 | H8 | 178.9° | 180.0° |
| C12 | C13 | C16 | H10 | 176.8° | 180.0° |
| C12 | C13 | C16 | O1 | 3.2° | 0.0° |
| C16 | C13 | C12 | H7 | 1.2° | 0.0° |
| C16 | C13 | C14 | H8 | 0.2° | 0.0° |
| C13 | C16 | H10 | O1 | 180.0° | 180.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C04 | C05 | H5 | 0.3° | 0.0° |
| H6 | C11 | C12 | H7 | 1.0° | 0.0° |
| H8 | C14 | C15 | H9 | 1.7° | 0.0° |
| H13 | C19 | C20 | H15 | 135.6° | 176.1° |
| H13 | C19 | C20 | H16 | 17.5° | 63.5° |
| H14 | C19 | C20 | H15 | 17.6° | 63.0° |
| H14 | C19 | C20 | H16 | 100.5° | 57.4° |
| H15 | C20 | C21 | H17 | 44.4° | 51.8° |
| H15 | C20 | C21 | H18 | 164.0° | 171.4° |
| H16 | C20 | C21 | H17 | 73.7° | 68.5° |
| H16 | C20 | C21 | H18 | 45.9° | 51.0° |
