WT3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| N4 | C15 | sing | 1.40Å | 1.43Å | |
| N4 | C6 | sing | 1.39Å | 1.36Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| N | C6 | doub | 1.34Å | 1.34Å | Aromatic |
| N | C5 | sing | 1.32Å | 1.33Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | S | sing | 1.76Å | 1.76Å | |
| N1 | C7 | doub | 1.33Å | 1.34Å | Aromatic |
| C4 | C7 | sing | 1.41Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.48Å | 1.49Å | |
| C7 | N2 | sing | 1.40Å | 1.35Å | |
| C | O | sing | 1.43Å | 1.43Å | |
| O2 | S | doub | 1.42Å | 1.43Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| S | N3 | sing | 1.67Å | 1.61Å | |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C8 | sing | 1.48Å | 1.46Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| N3 | C10 | sing | 1.49Å | 1.47Å | |
| C1 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.54Å | 1.53Å | |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | F | sing | 1.35Å | 1.37Å | |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| N3 | H7 | sing | 0.97Å | 1.00Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| N4 | H9 | sing | 0.98Å | 1.00Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C13 | H19 | sing | 1.08Å | 1.08Å | |
| C12 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | C15 | 120.0° | 120.2° |
| C14 | C13 | C12 | 120.2° | 120.0° |
| C13 | C14 | H18 | 120.0° | 120.0° |
| C14 | C13 | H19 | 119.9° | 120.1° |
| C14 | C15 | N4 | 117.0° | 115.6° |
| C14 | C15 | C16 | 120.2° | 119.2° |
| C15 | C14 | H18 | 120.0° | 119.8° |
| C13 | C12 | C11 | 119.2° | 120.2° |
| C12 | C13 | H19 | 119.9° | 119.9° |
| C13 | C12 | H20 | 120.4° | 119.7° |
| C15 | N4 | C6 | 129.3° | 124.0° |
| N4 | C15 | C16 | 122.7° | 125.2° |
| C15 | N4 | H9 | 115.4° | 118.0° |
| N4 | C6 | N | 117.6° | 113.9° |
| N4 | C6 | N1 | 115.8° | 125.4° |
| C6 | N4 | H9 | 115.4° | 117.9° |
| C15 | C16 | C11 | 118.7° | 120.4° |
| C15 | C16 | H17 | 120.6° | 120.2° |
| C6 | N | C5 | 114.6° | 121.5° |
| N | C6 | N1 | 126.5° | 120.7° |
| N | C5 | C4 | 124.7° | 119.2° |
| N | C5 | H6 | 117.6° | 120.5° |
| C12 | C11 | C16 | 121.4° | 119.9° |
| C12 | C11 | S | 119.0° | 119.9° |
| C11 | C12 | H20 | 120.4° | 120.0° |
| C6 | N1 | C7 | 117.9° | 121.8° |
| C5 | C4 | C7 | 115.6° | 118.3° |
| C5 | C4 | C3 | 120.6° | 119.9° |
| C4 | C5 | H6 | 117.7° | 120.3° |
| C16 | C11 | S | 119.2° | 120.2° |
| C11 | C16 | H17 | 120.7° | 119.3° |
| C11 | S | O2 | 106.5° | 106.4° |
| C11 | S | O1 | 107.7° | 106.6° |
| C11 | S | N3 | 108.9° | 106.3° |
| N1 | C7 | C4 | 120.7° | 118.4° |
| N1 | C7 | N2 | 118.2° | 123.3° |
| C7 | C4 | C3 | 123.7° | 121.8° |
| C4 | C7 | N2 | 121.1° | 118.3° |
| C4 | C3 | C2 | 118.8° | 120.1° |
| C4 | C3 | C17 | 122.8° | 120.1° |
| C7 | N2 | C8 | 124.4° | 115.4° |
| C7 | N2 | H3 | 105.6° | 123.6° |
| C | O | C1 | 117.3° | 117.0° |
| O | C | H10 | 109.5° | 109.5° |
| O | C | H11 | 109.4° | 109.5° |
| O | C | H12 | 109.5° | 109.5° |
| O2 | S | O1 | 118.8° | 123.1° |
| O2 | S | N3 | 107.2° | 106.8° |
| O1 | S | N3 | 107.4° | 106.5° |
| S | N3 | C10 | 125.3° | 114.6° |
| S | N3 | H7 | 105.4° | 122.6° |
| C2 | C3 | C17 | 118.4° | 119.8° |
| C3 | C2 | C1 | 121.2° | 119.9° |
| C3 | C2 | H8 | 119.4° | 120.0° |
| C3 | C17 | C18 | 120.8° | 120.0° |
| C3 | C17 | H14 | 119.6° | 120.0° |
| C2 | C1 | O | 124.2° | 120.0° |
| C2 | C1 | C19 | 119.1° | 120.0° |
| C1 | C2 | H8 | 119.4° | 120.1° |
| N2 | C8 | C9 | 114.6° | 110.3° |
| N2 | C8 | H1 | 108.2° | 109.3° |
| N2 | C8 | H2 | 108.2° | 109.2° |
| C8 | N2 | H3 | 105.6° | 120.9° |
| O | C1 | C19 | 116.4° | 120.1° |
| N3 | C10 | C9 | 115.1° | 108.0° |
| C10 | N3 | H7 | 105.4° | 122.8° |
| N3 | C10 | H15 | 108.1° | 109.8° |
| N3 | C10 | H16 | 108.1° | 110.4° |
| C1 | C19 | C18 | 121.7° | 120.2° |
| C1 | C19 | F | 118.1° | 119.9° |
| C17 | C18 | C19 | 118.7° | 120.2° |
| C17 | C18 | H13 | 120.7° | 119.9° |
| C18 | C17 | H14 | 119.6° | 120.0° |
| C8 | C9 | C10 | 117.8° | 108.6° |
| C9 | C8 | H1 | 108.2° | 109.4° |
| C9 | C8 | H2 | 108.2° | 109.5° |
| C8 | C9 | H4 | 107.4° | 109.8° |
| C8 | C9 | H5 | 107.3° | 109.8° |
| C10 | C9 | H4 | 107.4° | 109.6° |
| C10 | C9 | H5 | 107.4° | 109.6° |
| C9 | C10 | H15 | 108.0° | 109.5° |
| C9 | C10 | H16 | 108.0° | 109.5° |
| C18 | C19 | F | 120.2° | 119.9° |
| C19 | C18 | H13 | 120.6° | 119.9° |
| H1 | C8 | H2 | 109.5° | 109.2° |
| H4 | C9 | H5 | 109.5° | 109.5° |
| H10 | C | H11 | 109.5° | 109.5° |
| H10 | C | H12 | 109.5° | 109.4° |
| H11 | C | H12 | 109.5° | 109.5° |
| H15 | C10 | H16 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | C15 | H18 | 180.0° | 180.0° |
| C14 | C13 | C12 | H19 | 180.0° | 179.7° |
| C13 | C14 | C15 | N4 | 179.0° | 179.2° |
| C13 | C14 | C15 | C16 | 2.4° | 0.4° |
| C14 | C13 | C12 | C11 | 0.1° | 0.1° |
| C14 | C13 | C12 | H20 | 179.9° | 179.8° |
| C15 | C14 | C13 | C12 | 2.7° | 0.1° |
| C14 | C15 | N4 | C16 | 176.6° | 179.5° |
| C14 | C15 | N4 | C6 | 169.8° | 165.9° |
| C14 | C15 | C16 | C11 | 0.8° | 0.4° |
| C14 | C15 | N4 | H9 | 10.2° | 14.4° |
| C14 | C15 | C16 | H17 | 179.2° | 179.3° |
| C15 | C14 | C13 | H19 | 177.3° | 179.5° |
| C13 | C12 | C11 | H20 | 180.0° | 179.9° |
| C13 | C12 | C11 | C16 | 3.3° | 0.1° |
| C13 | C12 | C11 | S | 169.7° | 180.0° |
| C12 | C13 | C14 | H18 | 177.3° | 179.9° |
| C15 | N4 | C6 | H9 | 180.0° | 179.7° |
| C15 | N4 | C6 | N | 174.7° | 176.5° |
| C15 | N4 | C6 | N1 | 3.1° | 2.9° |
| N4 | C15 | C16 | C11 | 175.7° | 179.1° |
| N4 | C15 | C16 | H17 | 4.3° | 1.2° |
| N4 | C15 | C14 | H18 | 1.0° | 0.8° |
| C6 | N4 | C15 | C16 | 13.6° | 13.6° |
| N4 | C6 | N | N1 | 177.6° | 179.4° |
| N4 | C6 | N | C5 | 178.2° | 178.5° |
| N4 | C6 | N1 | C7 | 176.6° | 177.7° |
| C15 | C16 | C11 | C12 | 3.7° | 0.1° |
| C15 | C16 | C11 | H17 | 180.0° | 179.7° |
| C15 | C16 | C11 | S | 169.4° | 179.7° |
| C16 | C15 | N4 | H9 | 166.4° | 166.1° |
| C16 | C15 | C14 | H18 | 177.6° | 179.7° |
| C6 | N | C5 | C4 | 2.1° | 0.3° |
| N | C6 | N1 | C7 | 1.1° | 1.7° |
| C6 | N | C5 | H6 | 177.9° | 179.8° |
| N | C6 | N4 | H9 | 5.3° | 3.8° |
| C5 | N | C6 | N1 | 0.6° | 0.9° |
| N | C5 | C4 | H6 | 180.0° | 180.0° |
| N | C5 | C4 | C7 | 1.9° | 0.7° |
| N | C5 | C4 | C3 | 178.4° | 179.6° |
| C12 | C11 | C16 | S | 173.1° | 179.8° |
| C12 | C11 | S | O2 | 30.0° | 117.4° |
| C12 | C11 | S | O1 | 98.5° | 15.6° |
| C12 | C11 | S | N3 | 145.3° | 129.0° |
| C12 | C11 | C16 | H17 | 176.3° | 179.6° |
| C11 | C12 | C13 | H19 | 179.9° | 179.8° |
| C6 | N1 | C7 | C4 | 1.3° | 1.2° |
| C6 | N1 | C7 | N2 | 177.3° | 179.7° |
| N1 | C6 | N4 | H9 | 176.9° | 176.8° |
| C5 | C4 | C7 | N1 | 0.0° | 0.1° |
| C5 | C4 | C7 | C3 | 176.4° | 179.7° |
| C5 | C4 | C7 | N2 | 178.5° | 178.6° |
| C5 | C4 | C3 | C2 | 89.4° | 50.0° |
| C5 | C4 | C3 | C17 | 90.3° | 130.0° |
| C16 | C11 | S | O2 | 156.8° | 62.7° |
| C16 | C11 | S | O1 | 74.7° | 164.2° |
| C16 | C11 | S | N3 | 41.5° | 50.9° |
| C16 | C11 | C12 | H20 | 176.7° | 179.8° |
| C11 | S | O2 | O1 | 121.7° | 123.2° |
| C11 | S | O2 | N3 | 116.4° | 113.3° |
| C11 | S | O1 | N3 | 117.2° | 113.2° |
| C11 | S | N3 | C10 | 111.5° | 100.4° |
| C11 | S | N3 | H7 | 10.7° | 79.5° |
| S | C11 | C16 | H17 | 10.6° | 0.6° |
| S | C11 | C12 | H20 | 10.2° | 0.1° |
| N1 | C7 | C4 | N2 | 178.5° | 178.5° |
| N1 | C7 | C4 | C3 | 176.4° | 179.6° |
| N1 | C7 | N2 | C8 | 1.0° | 19.6° |
| N1 | C7 | N2 | H3 | 121.0° | 158.9° |
| C7 | C4 | C3 | C2 | 86.9° | 130.3° |
| C7 | C4 | C3 | C17 | 93.4° | 49.7° |
| C4 | C7 | N2 | C8 | 179.6° | 158.8° |
| C4 | C7 | N2 | H3 | 57.6° | 22.6° |
| C7 | C4 | C5 | H6 | 178.2° | 179.4° |
| C3 | C4 | C7 | N2 | 5.0° | 1.1° |
| C4 | C3 | C2 | C17 | 179.7° | 180.0° |
| C4 | C3 | C2 | C1 | 177.8° | 180.0° |
| C4 | C3 | C17 | C18 | 179.4° | 180.0° |
| C3 | C4 | C5 | H6 | 1.6° | 0.3° |
| C4 | C3 | C2 | H8 | 2.2° | 0.1° |
| C4 | C3 | C17 | H14 | 0.6° | 0.0° |
| C7 | N2 | C8 | H3 | 122.0° | 178.6° |
| C7 | N2 | C8 | C9 | 79.4° | 78.2° |
| C7 | N2 | C8 | H1 | 159.9° | 161.5° |
| C7 | N2 | C8 | H2 | 41.4° | 42.2° |
| C | O | C1 | C2 | 19.4° | 0.2° |
| C | O | C1 | C19 | 154.2° | 180.0° |
| O | C | H10 | H11 | 120.0° | 120.0° |
| O | C | H10 | H12 | 120.0° | 120.0° |
| O | C | H11 | H12 | 120.0° | 120.0° |
| O2 | S | O1 | N3 | 121.8° | 123.6° |
| O2 | S | N3 | C10 | 133.7° | 12.9° |
| O2 | S | N3 | H7 | 104.1° | 167.2° |
| O1 | S | N3 | C10 | 4.9° | 146.2° |
| O1 | S | N3 | H7 | 127.1° | 33.9° |
| S | N3 | C10 | H7 | 122.1° | 179.9° |
| S | N3 | C10 | C9 | 93.1° | 119.2° |
| S | N3 | C10 | H15 | 146.1° | 121.4° |
| S | N3 | C10 | H16 | 27.7° | 0.4° |
| C3 | C2 | C1 | H8 | 180.0° | 180.0° |
| C3 | C2 | C1 | O | 169.9° | 179.7° |
| C3 | C2 | C1 | C19 | 3.6° | 0.0° |
| C2 | C3 | C17 | C18 | 0.3° | 0.0° |
| C2 | C3 | C17 | H14 | 179.7° | 180.0° |
| C17 | C3 | C2 | C1 | 2.0° | 0.0° |
| C3 | C17 | C18 | H14 | 180.0° | 179.9° |
| C3 | C17 | C18 | C19 | 0.2° | 0.0° |
| C17 | C3 | C2 | H8 | 178.1° | 179.9° |
| C3 | C17 | C18 | H13 | 179.8° | 179.9° |
| C2 | C1 | O | C19 | 173.6° | 179.8° |
| C2 | C1 | C19 | C18 | 3.5° | 0.0° |
| C2 | C1 | C19 | F | 174.7° | 180.0° |
| N2 | C8 | C9 | H1 | 120.7° | 120.2° |
| N2 | C8 | C9 | H2 | 120.8° | 120.2° |
| N2 | C8 | C9 | C10 | 175.7° | 173.1° |
| N2 | C8 | H1 | H2 | 117.7° | 119.3° |
| N2 | C8 | C9 | H4 | 54.5° | 53.3° |
| N2 | C8 | C9 | H5 | 63.1° | 67.1° |
| O | C1 | C19 | C18 | 170.4° | 179.7° |
| O | C1 | C19 | F | 11.4° | 0.3° |
| O | C1 | C2 | H8 | 10.1° | 0.3° |
| C1 | O | C | H10 | 180.0° | 180.0° |
| C1 | O | C | H11 | 60.0° | 60.0° |
| C1 | O | C | H12 | 60.0° | 60.1° |
| N3 | C10 | C9 | C8 | 65.6° | 150.3° |
| N3 | C10 | C9 | H15 | 120.8° | 119.5° |
| N3 | C10 | C9 | H16 | 120.8° | 120.2° |
| N3 | C10 | C9 | H4 | 55.6° | 30.4° |
| N3 | C10 | C9 | H5 | 173.3° | 89.8° |
| N3 | C10 | H15 | H16 | 117.5° | 121.5° |
| C1 | C19 | C18 | C17 | 1.9° | 0.0° |
| C1 | C19 | C18 | F | 178.2° | 180.0° |
| C19 | C1 | C2 | H8 | 176.5° | 179.9° |
| C1 | C19 | C18 | H13 | 178.1° | 180.0° |
| C17 | C18 | C19 | H13 | 180.0° | 180.0° |
| C17 | C18 | C19 | F | 176.3° | 180.0° |
| C8 | C9 | C10 | H4 | 121.2° | 119.9° |
| C8 | C9 | C10 | H5 | 121.2° | 119.9° |
| C9 | C8 | H1 | H2 | 117.7° | 119.8° |
| C9 | C8 | N2 | H3 | 42.6° | 100.4° |
| C8 | C9 | H4 | H5 | 116.2° | 120.6° |
| C8 | C9 | C10 | H15 | 55.3° | 90.2° |
| C8 | C9 | C10 | H16 | 173.6° | 30.1° |
| C10 | C9 | C8 | H1 | 63.6° | 66.7° |
| C10 | C9 | C8 | H2 | 54.9° | 52.9° |
| C10 | C9 | H4 | H5 | 116.2° | 120.3° |
| C9 | C10 | N3 | H7 | 29.0° | 60.6° |
| C9 | C10 | H15 | H16 | 117.4° | 120.2° |
| C19 | C18 | C17 | H14 | 179.8° | 180.0° |
| F | C19 | C18 | H13 | 3.7° | 0.1° |
| H1 | C8 | N2 | H3 | 78.1° | 19.9° |
| H1 | C8 | C9 | H4 | 175.3° | 173.5° |
| H1 | C8 | C9 | H5 | 57.6° | 53.1° |
| H2 | C8 | N2 | H3 | 163.4° | 139.2° |
| H2 | C8 | C9 | H4 | 66.3° | 66.9° |
| H2 | C8 | C9 | H5 | 176.1° | 172.7° |
| H4 | C9 | C10 | H15 | 176.4° | 149.9° |
| H4 | C9 | C10 | H16 | 65.2° | 89.8° |
| H5 | C9 | C10 | H15 | 65.9° | 29.7° |
| H5 | C9 | C10 | H16 | 52.4° | 150.0° |
| H7 | N3 | C10 | H15 | 91.8° | 58.7° |
| H7 | N3 | C10 | H16 | 149.8° | 179.7° |
| H10 | C | H11 | H12 | 120.0° | 120.0° |
| H13 | C18 | C17 | H14 | 0.2° | 0.0° |
| H18 | C14 | C13 | H19 | 2.7° | 0.4° |
| H19 | C13 | C12 | H20 | 0.1° | 0.1° |
