W5T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.23Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C1 | N1 | sing | 1.35Å | 1.33Å | |
| N1 | C3 | sing | 1.46Å | 1.44Å | |
| C14 | C13 | sing | 1.53Å | 1.51Å | |
| C14 | C4 | sing | 1.53Å | 1.52Å | |
| C13 | N2 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| O2 | S1 | doub | 1.42Å | 1.43Å | |
| N2 | S1 | sing | 1.66Å | 1.63Å | |
| N2 | C6 | sing | 1.47Å | 1.47Å | |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| S1 | C7 | sing | 1.76Å | 1.75Å | |
| S1 | O3 | doub | 1.42Å | 1.43Å | |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | CL2 | sing | 1.74Å | 1.75Å | |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 116.2° | 120.0° |
| O1 | C1 | N1 | 119.2° | 120.0° |
| C2 | C1 | N1 | 124.2° | 120.0° |
| C1 | C2 | H17 | 109.5° | 109.5° |
| C1 | C2 | H18 | 109.5° | 109.5° |
| C1 | C2 | H19 | 109.5° | 109.4° |
| C1 | N1 | C3 | 126.6° | 120.0° |
| C1 | N1 | H14 | 116.7° | 120.0° |
| N1 | C3 | C4 | 93.2° | 109.5° |
| C3 | N1 | H14 | 116.7° | 120.0° |
| N1 | C3 | H15 | 113.4° | 109.5° |
| N1 | C3 | H16 | 113.4° | 109.5° |
| C13 | C14 | C4 | 111.4° | 109.3° |
| C14 | C13 | N2 | 109.2° | 108.8° |
| C13 | C14 | H2 | 109.0° | 109.5° |
| C13 | C14 | H3 | 109.0° | 109.5° |
| C14 | C13 | H12 | 109.5° | 109.6° |
| C14 | C13 | H13 | 109.5° | 109.6° |
| C14 | C4 | C3 | 110.0° | 109.5° |
| C14 | C4 | C5 | 112.1° | 109.5° |
| C14 | C4 | H1 | 106.8° | 109.5° |
| C4 | C14 | H2 | 109.0° | 109.5° |
| C4 | C14 | H3 | 109.0° | 109.5° |
| C13 | N2 | S1 | 116.9° | 120.6° |
| C13 | N2 | C6 | 115.3° | 118.8° |
| N2 | C13 | H12 | 109.5° | 109.6° |
| N2 | C13 | H13 | 109.5° | 109.6° |
| C3 | C4 | C5 | 113.9° | 109.5° |
| C3 | C4 | H1 | 106.8° | 109.4° |
| C4 | C3 | H15 | 113.4° | 109.5° |
| C4 | C3 | H16 | 113.4° | 109.4° |
| C4 | C5 | C6 | 111.4° | 109.3° |
| C5 | C4 | H1 | 106.9° | 109.4° |
| C4 | C5 | H4 | 109.0° | 109.5° |
| C4 | C5 | H5 | 109.0° | 109.5° |
| O2 | S1 | N2 | 106.9° | 106.4° |
| O2 | S1 | C7 | 109.4° | 106.4° |
| O2 | S1 | O3 | 120.0° | 123.1° |
| S1 | N2 | C6 | 117.9° | 120.6° |
| N2 | S1 | C7 | 101.4° | 107.2° |
| N2 | S1 | O3 | 108.0° | 106.4° |
| N2 | C6 | C5 | 109.0° | 108.8° |
| N2 | C6 | H6 | 109.6° | 109.6° |
| N2 | C6 | H7 | 109.6° | 109.7° |
| C11 | C12 | C7 | 119.8° | 120.0° |
| C12 | C11 | C10 | 119.1° | 120.0° |
| C12 | C11 | H8 | 120.4° | 120.0° |
| C11 | C12 | H11 | 120.1° | 120.0° |
| C12 | C7 | S1 | 120.0° | 120.0° |
| C12 | C7 | C8 | 120.7° | 120.0° |
| C7 | C12 | H11 | 120.1° | 119.9° |
| C7 | S1 | O3 | 109.5° | 106.4° |
| S1 | C7 | C8 | 119.0° | 120.0° |
| C11 | C10 | CL2 | 119.8° | 120.0° |
| C11 | C10 | C9 | 121.4° | 120.0° |
| C10 | C11 | H8 | 120.4° | 120.0° |
| C6 | C5 | H4 | 109.0° | 109.5° |
| C6 | C5 | H5 | 109.0° | 109.5° |
| C5 | C6 | H6 | 109.6° | 109.6° |
| C5 | C6 | H7 | 109.6° | 109.6° |
| C7 | C8 | C9 | 119.5° | 120.0° |
| C7 | C8 | H9 | 120.3° | 120.0° |
| CL2 | C10 | C9 | 118.8° | 120.0° |
| C10 | C9 | C8 | 119.4° | 120.0° |
| C10 | C9 | H10 | 120.3° | 120.0° |
| C9 | C8 | H9 | 120.3° | 120.0° |
| C8 | C9 | H10 | 120.3° | 120.0° |
| H2 | C14 | H3 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.6° |
| H12 | C13 | H13 | 109.5° | 109.6° |
| H15 | C3 | H16 | 109.5° | 109.4° |
| H17 | C2 | H18 | 109.4° | 109.5° |
| H17 | C2 | H19 | 109.4° | 109.5° |
| H18 | C2 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 171.9° | 180.0° |
| O1 | C1 | N1 | C3 | 158.1° | 0.0° |
| O1 | C1 | N1 | H14 | 21.9° | 180.0° |
| O1 | C1 | C2 | H17 | 0.0° | 120.0° |
| O1 | C1 | C2 | H18 | 120.0° | 0.0° |
| O1 | C1 | C2 | H19 | 120.0° | 120.0° |
| C2 | C1 | N1 | C3 | 30.2° | 179.9° |
| C2 | C1 | N1 | H14 | 149.8° | 0.0° |
| C1 | C2 | H17 | H18 | 120.0° | 120.0° |
| C1 | C2 | H17 | H19 | 120.0° | 120.0° |
| C1 | C2 | H18 | H19 | 120.0° | 120.0° |
| C1 | N1 | C3 | H14 | 180.0° | 179.9° |
| C1 | N1 | C3 | C4 | 119.4° | 180.0° |
| C1 | N1 | C3 | H15 | 2.2° | 59.9° |
| C1 | N1 | C3 | H16 | 123.5° | 60.1° |
| N1 | C1 | C2 | H17 | 171.9° | 60.0° |
| N1 | C1 | C2 | H18 | 51.9° | 180.0° |
| N1 | C1 | C2 | H19 | 68.1° | 60.0° |
| N1 | C3 | C4 | C14 | 88.2° | 64.9° |
| N1 | C3 | C4 | H15 | 117.2° | 120.1° |
| N1 | C3 | C4 | H16 | 117.2° | 119.9° |
| N1 | C3 | C4 | C5 | 145.0° | 175.0° |
| N1 | C3 | C4 | H1 | 27.3° | 55.1° |
| N1 | C3 | H15 | H16 | 127.7° | 120.0° |
| C13 | C14 | C4 | H2 | 120.3° | 120.0° |
| C13 | C14 | C4 | H3 | 120.3° | 119.9° |
| C14 | C13 | N2 | H12 | 120.0° | 119.8° |
| C14 | C13 | N2 | H13 | 119.9° | 119.8° |
| C13 | C14 | C4 | C3 | 179.3° | 178.6° |
| C13 | C14 | C4 | C5 | 53.0° | 61.3° |
| C14 | C13 | N2 | S1 | 156.8° | 126.4° |
| C14 | C13 | N2 | C6 | 58.0° | 53.6° |
| C13 | C14 | C4 | H1 | 63.8° | 58.7° |
| C13 | C14 | H2 | H3 | 119.1° | 120.1° |
| C14 | C13 | H12 | H13 | 120.1° | 120.4° |
| C4 | C14 | C13 | N2 | 53.2° | 54.6° |
| C14 | C4 | C3 | C5 | 126.8° | 120.1° |
| C14 | C4 | C3 | H1 | 115.5° | 120.0° |
| C14 | C4 | C5 | H1 | 116.7° | 120.0° |
| C14 | C4 | C5 | C6 | 53.3° | 61.3° |
| C4 | C14 | H2 | H3 | 119.1° | 120.1° |
| C14 | C4 | C5 | H4 | 67.0° | 58.6° |
| C14 | C4 | C5 | H5 | 173.6° | 178.6° |
| C4 | C14 | C13 | H12 | 66.7° | 65.2° |
| C4 | C14 | C13 | H13 | 173.2° | 174.4° |
| C14 | C4 | C3 | H15 | 29.0° | 175.0° |
| C14 | C4 | C3 | H16 | 154.6° | 55.1° |
| C13 | N2 | S1 | O2 | 6.4° | 23.6° |
| C13 | N2 | S1 | C6 | 144.3° | 180.0° |
| C13 | N2 | S1 | C7 | 108.1° | 90.0° |
| C13 | N2 | S1 | O3 | 136.8° | 156.4° |
| C13 | N2 | C6 | C5 | 58.2° | 53.6° |
| N2 | C13 | C14 | H2 | 67.0° | 174.6° |
| N2 | C13 | C14 | H3 | 173.5° | 65.3° |
| C13 | N2 | C6 | H6 | 61.7° | 173.4° |
| C13 | N2 | C6 | H7 | 178.1° | 66.2° |
| N2 | C13 | H12 | H13 | 120.1° | 120.4° |
| C3 | C4 | C5 | H1 | 117.6° | 119.9° |
| C3 | C4 | C5 | C6 | 179.0° | 178.6° |
| C3 | C4 | C14 | H2 | 60.5° | 58.7° |
| C3 | C4 | C14 | H3 | 59.0° | 61.4° |
| C3 | C4 | C5 | H4 | 58.7° | 61.5° |
| C3 | C4 | C5 | H5 | 60.7° | 58.6° |
| C4 | C3 | N1 | H14 | 60.6° | 0.1° |
| C4 | C3 | H15 | H16 | 127.7° | 120.0° |
| C4 | C5 | C6 | N2 | 53.9° | 54.6° |
| C4 | C5 | C6 | H4 | 120.3° | 119.9° |
| C4 | C5 | C6 | H5 | 120.3° | 120.0° |
| C5 | C4 | C14 | H2 | 67.3° | 178.7° |
| C5 | C4 | C14 | H3 | 173.2° | 58.6° |
| C4 | C5 | H4 | H5 | 119.1° | 120.1° |
| C4 | C5 | C6 | H6 | 66.0° | 174.4° |
| C4 | C5 | C6 | H7 | 173.8° | 65.3° |
| C5 | C4 | C3 | H15 | 97.8° | 54.9° |
| C5 | C4 | C3 | H16 | 27.8° | 65.0° |
| O2 | S1 | N2 | C7 | 114.5° | 113.5° |
| O2 | S1 | N2 | O3 | 130.4° | 132.9° |
| O2 | S1 | N2 | C6 | 137.8° | 156.4° |
| O2 | S1 | C7 | C12 | 14.5° | 23.8° |
| O2 | S1 | C7 | O3 | 133.4° | 132.9° |
| O2 | S1 | C7 | C8 | 171.4° | 156.5° |
| N2 | S1 | C7 | C12 | 98.2° | 89.7° |
| N2 | S1 | C7 | O3 | 113.9° | 113.6° |
| S1 | N2 | C6 | C5 | 156.9° | 126.4° |
| N2 | S1 | C7 | C8 | 76.0° | 90.0° |
| S1 | N2 | C6 | H6 | 83.1° | 6.6° |
| S1 | N2 | C6 | H7 | 37.0° | 113.8° |
| S1 | N2 | C13 | H12 | 83.2° | 113.8° |
| S1 | N2 | C13 | H13 | 36.9° | 6.6° |
| C6 | N2 | S1 | C7 | 107.6° | 90.0° |
| C6 | N2 | S1 | O3 | 7.4° | 23.6° |
| N2 | C6 | C5 | H6 | 119.9° | 119.8° |
| N2 | C6 | C5 | H7 | 119.9° | 119.9° |
| N2 | C6 | C5 | H4 | 66.4° | 65.3° |
| N2 | C6 | C5 | H5 | 174.2° | 174.6° |
| N2 | C6 | H6 | H7 | 120.2° | 120.5° |
| C6 | N2 | C13 | H12 | 62.0° | 66.2° |
| C6 | N2 | C13 | H13 | 177.9° | 173.4° |
| C11 | C12 | C7 | H11 | 180.0° | 179.9° |
| C11 | C12 | C7 | S1 | 177.6° | 179.8° |
| C12 | C11 | C10 | H8 | 180.0° | 179.7° |
| C11 | C12 | C7 | C8 | 3.5° | 0.0° |
| C12 | C11 | C10 | CL2 | 179.7° | 179.8° |
| C12 | C11 | C10 | C9 | 0.9° | 0.2° |
| C12 | C7 | S1 | C8 | 174.1° | 179.7° |
| C12 | C7 | S1 | O3 | 147.9° | 156.7° |
| C7 | C12 | C11 | C10 | 0.7° | 0.0° |
| C12 | C7 | C8 | C9 | 4.7° | 0.2° |
| C7 | C12 | C11 | H8 | 179.3° | 179.7° |
| C12 | C7 | C8 | H9 | 175.3° | 180.0° |
| S1 | C7 | C8 | C9 | 178.8° | 180.0° |
| S1 | C7 | C8 | H9 | 1.2° | 0.3° |
| S1 | C7 | C12 | H11 | 2.4° | 0.3° |
| O3 | S1 | C7 | C8 | 38.0° | 23.6° |
| C11 | C10 | CL2 | C9 | 179.4° | 180.0° |
| C11 | C10 | C9 | C8 | 0.3° | 0.4° |
| C11 | C10 | C9 | H10 | 179.7° | 180.0° |
| C10 | C11 | C12 | H11 | 179.3° | 180.0° |
| C6 | C5 | C4 | H1 | 63.4° | 58.7° |
| C6 | C5 | H4 | H5 | 119.2° | 120.1° |
| C5 | C6 | H6 | H7 | 120.2° | 120.2° |
| C7 | C8 | C9 | C10 | 3.1° | 0.4° |
| C7 | C8 | C9 | H9 | 180.0° | 179.8° |
| C7 | C8 | C9 | H10 | 177.0° | 180.0° |
| C8 | C7 | C12 | H11 | 176.4° | 180.0° |
| CL2 | C10 | C9 | C8 | 179.1° | 179.6° |
| CL2 | C10 | C11 | H8 | 0.3° | 0.0° |
| CL2 | C10 | C9 | H10 | 0.9° | 0.0° |
| C10 | C9 | C8 | H10 | 180.0° | 179.5° |
| C9 | C10 | C11 | H8 | 179.1° | 180.0° |
| C10 | C9 | C8 | H9 | 176.9° | 179.8° |
| H1 | C4 | C14 | H2 | 175.9° | 61.3° |
| H1 | C4 | C14 | H3 | 56.5° | 178.6° |
| H1 | C4 | C5 | H4 | 176.3° | 178.6° |
| H1 | C4 | C5 | H5 | 56.9° | 61.3° |
| H1 | C4 | C3 | H15 | 144.5° | 65.0° |
| H1 | C4 | C3 | H16 | 89.9° | 175.1° |
| H2 | C14 | C13 | H12 | 173.0° | 54.8° |
| H2 | C14 | C13 | H13 | 52.9° | 65.6° |
| H3 | C14 | C13 | H12 | 53.6° | 174.9° |
| H3 | C14 | C13 | H13 | 66.5° | 54.5° |
| H4 | C5 | C6 | H6 | 173.7° | 54.5° |
| H4 | C5 | C6 | H7 | 53.5° | 174.8° |
| H5 | C5 | C6 | H6 | 54.3° | 65.6° |
| H5 | C5 | C6 | H7 | 65.9° | 54.7° |
| H8 | C11 | C12 | H11 | 0.7° | 0.3° |
| H9 | C8 | C9 | H10 | 3.1° | 0.3° |
| H14 | N1 | C3 | H15 | 177.8° | 120.0° |
| H14 | N1 | C3 | H16 | 56.5° | 120.0° |
| H17 | C2 | H18 | H19 | 119.9° | 120.0° |
