WT6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C09 | doub | 1.33Å | 1.33Å | |
| O11 | C08 | doub | 1.22Å | 1.14Å | |
| C09 | C08 | sing | 1.47Å | 1.51Å | |
| C08 | N07 | sing | 1.35Å | 1.49Å | |
| O19 | S02 | doub | 1.42Å | 1.47Å | |
| C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.40Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.43Å | Aromatic |
| N07 | C06 | sing | 1.40Å | 1.47Å | |
| C06 | C12 | doub | 1.39Å | 1.45Å | Aromatic |
| S02 | C03 | sing | 1.76Å | 1.82Å | |
| S02 | O01 | doub | 1.42Å | 1.42Å | |
| S02 | N14 | sing | 1.66Å | 1.77Å | |
| C03 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | N14 | sing | 1.47Å | 1.57Å | |
| C15 | C16 | sing | 1.55Å | 1.36Å | |
| C12 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| N14 | C18 | sing | 1.47Å | 1.57Å | |
| C16 | C17 | sing | 1.55Å | 1.62Å | |
| C18 | C17 | sing | 1.54Å | 1.35Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.08Å | 1.08Å | |
| C05 | H8 | sing | 1.08Å | 1.08Å | |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| N07 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C09 | C08 | 115.4° | 120.0° |
| C09 | C10 | H1 | 120.0° | 120.0° |
| C09 | C10 | H2 | 120.0° | 120.0° |
| C10 | C09 | H9 | 122.3° | 120.0° |
| O11 | C08 | C09 | 113.7° | 120.0° |
| O11 | C08 | N07 | 121.6° | 120.0° |
| C09 | C08 | N07 | 124.7° | 120.0° |
| C08 | C09 | H9 | 122.3° | 120.0° |
| C08 | N07 | C06 | 118.2° | 119.9° |
| C08 | N07 | H16 | 120.9° | 120.0° |
| O19 | S02 | C03 | 113.0° | 106.4° |
| O19 | S02 | O01 | 100.3° | 123.1° |
| O19 | S02 | N14 | 109.6° | 106.4° |
| C04 | C05 | C06 | 121.0° | 119.9° |
| C05 | C04 | C03 | 120.4° | 120.1° |
| C05 | C04 | H7 | 119.8° | 119.9° |
| C04 | C05 | H8 | 119.5° | 120.1° |
| C05 | C06 | N07 | 118.9° | 120.1° |
| C05 | C06 | C12 | 118.9° | 119.9° |
| C06 | C05 | H8 | 119.5° | 120.0° |
| C04 | C03 | S02 | 118.6° | 119.9° |
| C04 | C03 | C13 | 119.7° | 120.2° |
| C03 | C04 | H7 | 119.8° | 120.0° |
| N07 | C06 | C12 | 122.2° | 120.0° |
| C06 | N07 | H16 | 120.9° | 120.0° |
| C06 | C12 | C13 | 120.1° | 119.9° |
| C06 | C12 | H10 | 120.0° | 120.0° |
| C03 | S02 | O01 | 108.7° | 106.4° |
| C03 | S02 | N14 | 114.5° | 107.2° |
| S02 | C03 | C13 | 121.6° | 119.9° |
| O01 | S02 | N14 | 109.7° | 106.4° |
| S02 | N14 | C15 | 120.6° | 125.6° |
| S02 | N14 | C18 | 122.2° | 125.6° |
| C03 | C13 | C12 | 119.9° | 120.1° |
| C03 | C13 | H11 | 120.0° | 120.0° |
| N14 | C15 | C16 | 106.6° | 104.8° |
| C15 | N14 | C18 | 102.0° | 108.7° |
| N14 | C15 | H12 | 110.2° | 110.4° |
| N14 | C15 | H13 | 110.2° | 110.4° |
| C15 | C16 | C17 | 107.6° | 101.6° |
| C15 | C16 | H3 | 110.0° | 111.0° |
| C15 | C16 | H4 | 109.9° | 111.0° |
| C16 | C15 | H12 | 110.2° | 110.4° |
| C16 | C15 | H13 | 110.2° | 110.4° |
| C13 | C12 | H10 | 120.0° | 120.1° |
| C12 | C13 | H11 | 120.0° | 119.9° |
| N14 | C18 | C17 | 104.3° | 107.3° |
| N14 | C18 | H14 | 110.7° | 109.9° |
| N14 | C18 | H15 | 110.8° | 110.0° |
| C16 | C17 | C18 | 106.5° | 103.0° |
| C17 | C16 | H3 | 109.9° | 111.1° |
| C17 | C16 | H4 | 109.9° | 111.0° |
| C16 | C17 | H5 | 110.2° | 110.7° |
| C16 | C17 | H6 | 110.2° | 110.7° |
| C18 | C17 | H5 | 110.2° | 110.7° |
| C18 | C17 | H6 | 110.2° | 110.9° |
| C17 | C18 | H14 | 110.7° | 109.9° |
| C17 | C18 | H15 | 110.7° | 109.9° |
| H1 | C10 | H2 | 120.0° | 120.0° |
| H3 | C16 | H4 | 109.5° | 110.9° |
| H5 | C17 | H6 | 109.5° | 110.6° |
| H12 | C15 | H13 | 109.4° | 110.4° |
| H14 | C18 | H15 | 109.5° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C09 | C08 | O11 | 11.5° | 0.1° |
| C10 | C09 | C08 | H9 | 180.0° | 180.0° |
| C10 | C09 | C08 | N07 | 168.2° | 180.0° |
| C09 | C10 | H1 | H2 | 180.0° | 179.6° |
| O11 | C08 | C09 | N07 | 179.7° | 179.9° |
| O11 | C08 | N07 | C06 | 0.7° | 5.3° |
| O11 | C08 | C09 | H9 | 168.5° | 180.0° |
| O11 | C08 | N07 | H16 | 179.3° | 174.7° |
| C09 | C08 | N07 | C06 | 179.6° | 174.7° |
| C08 | C09 | C10 | H1 | 0.0° | 0.1° |
| C08 | C09 | C10 | H2 | 180.0° | 179.7° |
| C09 | C08 | N07 | H16 | 0.4° | 5.2° |
| C08 | N07 | C06 | C05 | 45.6° | 33.3° |
| C08 | N07 | C06 | H16 | 180.0° | 180.0° |
| C08 | N07 | C06 | C12 | 133.3° | 146.7° |
| N07 | C08 | C09 | H9 | 11.9° | 0.0° |
| O19 | S02 | C03 | C04 | 67.9° | 156.7° |
| O19 | S02 | C03 | O01 | 110.5° | 132.9° |
| O19 | S02 | C03 | N14 | 126.5° | 113.6° |
| O19 | S02 | O01 | N14 | 115.3° | 122.9° |
| O19 | S02 | C03 | C13 | 111.3° | 23.6° |
| O19 | S02 | N14 | C15 | 9.1° | 156.4° |
| O19 | S02 | N14 | C18 | 140.2° | 23.5° |
| C04 | C05 | C06 | H8 | 180.0° | 179.9° |
| C05 | C04 | C03 | H7 | 180.0° | 180.0° |
| C04 | C05 | C06 | N07 | 178.8° | 180.0° |
| C04 | C05 | C06 | C12 | 0.1° | 0.0° |
| C05 | C04 | C03 | S02 | 179.5° | 179.7° |
| C05 | C04 | C03 | C13 | 0.3° | 0.0° |
| C06 | C05 | C04 | C03 | 0.3° | 0.0° |
| C05 | C06 | N07 | C12 | 178.8° | 180.0° |
| C05 | C06 | C12 | C13 | 0.1° | 0.1° |
| C06 | C05 | C04 | H7 | 179.7° | 180.0° |
| C05 | C06 | C12 | H10 | 179.9° | 179.9° |
| C05 | C06 | N07 | H16 | 134.4° | 146.6° |
| C04 | C03 | S02 | C13 | 179.2° | 179.7° |
| C04 | C03 | S02 | O01 | 178.4° | 23.8° |
| C04 | C03 | S02 | N14 | 58.6° | 89.7° |
| C04 | C03 | C13 | C12 | 0.2° | 0.0° |
| C03 | C04 | C05 | H8 | 179.7° | 180.0° |
| C04 | C03 | C13 | H11 | 179.8° | 180.0° |
| N07 | C06 | C12 | C13 | 178.9° | 179.9° |
| N07 | C06 | C05 | H8 | 1.2° | 0.0° |
| N07 | C06 | C12 | H10 | 1.1° | 0.1° |
| C06 | C12 | C13 | C03 | 0.1° | 0.0° |
| C06 | C12 | C13 | H10 | 180.0° | 179.9° |
| C12 | C06 | C05 | H8 | 179.9° | 180.0° |
| C06 | C12 | C13 | H11 | 180.0° | 180.0° |
| C12 | C06 | N07 | H16 | 46.7° | 33.4° |
| C03 | S02 | O01 | N14 | 125.9° | 114.1° |
| C03 | S02 | N14 | C15 | 137.4° | 90.0° |
| S02 | C03 | C13 | C12 | 179.3° | 179.7° |
| C03 | S02 | N14 | C18 | 91.6° | 90.1° |
| S02 | C03 | C04 | H7 | 0.5° | 0.3° |
| S02 | C03 | C13 | H11 | 0.6° | 0.3° |
| O01 | S02 | C03 | C13 | 0.8° | 156.5° |
| O01 | S02 | N14 | C15 | 100.1° | 23.5° |
| O01 | S02 | N14 | C18 | 30.9° | 156.4° |
| N14 | S02 | C03 | C13 | 122.2° | 90.0° |
| S02 | N14 | C15 | C18 | 139.2° | 179.9° |
| S02 | N14 | C15 | C16 | 113.3° | 155.9° |
| S02 | N14 | C18 | C17 | 102.0° | 179.0° |
| S02 | N14 | C15 | H12 | 6.3° | 85.2° |
| S02 | N14 | C15 | H13 | 127.2° | 37.1° |
| S02 | N14 | C18 | H14 | 138.8° | 59.6° |
| S02 | N14 | C18 | H15 | 17.2° | 61.5° |
| C03 | C13 | C12 | H11 | 180.0° | 180.0° |
| C13 | C03 | C04 | H7 | 179.7° | 180.0° |
| C03 | C13 | C12 | H10 | 180.0° | 179.9° |
| N14 | C15 | C16 | H12 | 119.6° | 118.9° |
| N14 | C15 | C16 | H13 | 119.5° | 118.9° |
| N14 | C15 | C16 | C17 | 8.0° | 37.0° |
| C15 | N14 | C18 | C17 | 36.4° | 1.1° |
| N14 | C15 | C16 | H3 | 111.8° | 155.1° |
| N14 | C15 | C16 | H4 | 127.7° | 81.1° |
| N14 | C15 | H12 | H13 | 121.3° | 122.3° |
| C15 | N14 | C18 | H14 | 82.8° | 120.5° |
| C15 | N14 | C18 | H15 | 155.6° | 118.4° |
| C16 | C15 | N14 | C18 | 26.0° | 24.1° |
| C15 | C16 | C17 | H3 | 119.7° | 118.1° |
| C15 | C16 | C17 | H4 | 119.7° | 118.1° |
| C15 | C16 | C17 | C18 | 16.1° | 35.5° |
| C15 | C16 | H3 | H4 | 120.8° | 123.9° |
| C15 | C16 | C17 | H5 | 103.4° | 153.9° |
| C15 | C16 | C17 | H6 | 135.6° | 83.1° |
| C16 | C15 | H12 | H13 | 121.3° | 122.3° |
| N14 | C18 | C17 | C16 | 31.9° | 22.2° |
| N14 | C18 | C17 | H14 | 119.2° | 119.4° |
| N14 | C18 | C17 | H15 | 119.2° | 119.6° |
| N14 | C18 | C17 | H5 | 87.6° | 140.5° |
| N14 | C18 | C17 | H6 | 151.4° | 96.3° |
| C18 | N14 | C15 | H12 | 145.5° | 94.7° |
| C18 | N14 | C15 | H13 | 93.6° | 143.0° |
| N14 | C18 | H14 | H15 | 122.4° | 121.2° |
| C16 | C17 | C18 | H5 | 119.5° | 118.3° |
| C16 | C17 | C18 | H6 | 119.5° | 118.4° |
| C17 | C16 | H3 | H4 | 120.8° | 123.9° |
| C16 | C17 | H5 | H6 | 121.4° | 123.1° |
| C17 | C16 | C15 | H12 | 127.5° | 81.9° |
| C17 | C16 | C15 | H13 | 111.6° | 155.9° |
| C16 | C17 | C18 | H14 | 87.2° | 97.2° |
| C16 | C17 | C18 | H15 | 151.1° | 141.8° |
| C18 | C17 | C16 | H3 | 135.9° | 153.6° |
| C18 | C17 | C16 | H4 | 103.6° | 82.6° |
| C18 | C17 | H5 | H6 | 121.4° | 123.4° |
| C17 | C18 | H14 | H15 | 122.4° | 121.0° |
| H1 | C10 | C09 | H9 | 180.0° | 180.0° |
| H2 | C10 | C09 | H9 | 0.0° | 0.3° |
| H3 | C16 | C17 | H5 | 16.4° | 88.1° |
| H3 | C16 | C17 | H6 | 104.6° | 35.0° |
| H3 | C16 | C15 | H12 | 7.8° | 36.3° |
| H3 | C16 | C15 | H13 | 128.7° | 86.0° |
| H4 | C16 | C17 | H5 | 136.9° | 35.8° |
| H4 | C16 | C17 | H6 | 15.9° | 158.8° |
| H4 | C16 | C15 | H12 | 112.7° | 160.1° |
| H4 | C16 | C15 | H13 | 8.1° | 37.8° |
| H5 | C17 | C18 | H14 | 153.2° | 21.1° |
| H5 | C17 | C18 | H15 | 31.6° | 99.9° |
| H6 | C17 | C18 | H14 | 32.3° | 144.3° |
| H6 | C17 | C18 | H15 | 89.4° | 23.3° |
| H7 | C04 | C05 | H8 | 0.3° | 0.0° |
| H10 | C12 | C13 | H11 | 0.0° | 0.1° |






