WT4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.83Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | HA | sing | 1.09Å | 1.10Å | |
| C | HB | sing | 1.09Å | 1.10Å | |
| C2 | N | sing | 1.47Å | 1.46Å | |
| N | C3 | sing | 1.35Å | 1.34Å | |
| N | HN | sing | 0.97Å | 1.00Å | |
| O | C3 | doub | 1.21Å | 1.23Å | |
| S | C1 | sing | 1.81Å | 1.81Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| N1 | C7 | sing | 1.35Å | 1.34Å | |
| N1 | C4 | sing | 1.47Å | 1.45Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| O1 | C7 | doub | 1.21Å | 1.23Å | |
| S1 | C6 | sing | 1.81Å | 1.81Å | |
| S1 | HS1 | sing | 1.35Å | 1.30Å | |
| C2 | C13 | sing | 1.51Å | 1.53Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | N2 | sing | 1.47Å | 1.50Å | |
| N2 | HN2 | sing | 1.01Å | 1.00Å | |
| N2 | HN2A | sing | 1.01Å | 1.00Å | |
| O2 | C12 | doub | 1.21Å | 1.23Å | |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C12 | O3 | sing | 1.34Å | 1.33Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | O4 | sing | 1.34Å | 1.23Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C6 | C5 | sing | 1.53Å | 1.63Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| O5 | C13 | doub | 1.21Å | 1.32Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.51Å | 1.49Å | |
| C9 | C8 | sing | 1.53Å | 1.57Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C10 | C9 | sing | 1.53Å | 1.58Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.53Å | 1.58Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C12 | C11 | sing | 1.51Å | 1.57Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S | C | H | 109.5° | 109.5° |
| S | C | HA | 109.4° | 109.5° |
| S | C | HB | 109.4° | 109.4° |
| C | S | C1 | 102.2° | 103.0° |
| H | C | HA | 109.5° | 109.5° |
| H | C | HB | 109.5° | 109.5° |
| HA | C | HB | 109.5° | 109.5° |
| C2 | N | C3 | 125.2° | 120.0° |
| C2 | N | HN | 117.4° | 120.0° |
| N | C2 | C1 | 108.9° | 109.5° |
| N | C2 | C13 | 108.0° | 109.5° |
| N | C2 | H2 | 108.7° | 109.4° |
| C3 | N | HN | 117.4° | 120.0° |
| N | C3 | O | 123.9° | 120.0° |
| N | C3 | C4 | 115.5° | 120.0° |
| O | C3 | C4 | 120.5° | 120.0° |
| S | C1 | C2 | 113.5° | 109.5° |
| S | C1 | H1 | 108.5° | 109.4° |
| S | C1 | H1A | 108.5° | 109.4° |
| C2 | C1 | H1 | 108.5° | 109.5° |
| C2 | C1 | H1A | 108.4° | 109.5° |
| C1 | C2 | C13 | 115.7° | 109.4° |
| C1 | C2 | H2 | 107.6° | 109.5° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| C7 | N1 | C4 | 122.9° | 120.0° |
| C7 | N1 | HN1 | 118.5° | 120.0° |
| N1 | C7 | O1 | 123.0° | 120.0° |
| N1 | C7 | C8 | 116.0° | 120.0° |
| C4 | N1 | HN1 | 118.5° | 120.0° |
| N1 | C4 | C3 | 107.6° | 109.4° |
| N1 | C4 | C5 | 109.6° | 109.5° |
| N1 | C4 | H4 | 110.2° | 109.5° |
| O1 | C7 | C8 | 120.9° | 120.0° |
| C6 | S1 | HS1 | 102.0° | 103.0° |
| S1 | C6 | C5 | 107.6° | 109.4° |
| S1 | C6 | H6 | 109.9° | 109.5° |
| S1 | C6 | H6A | 109.9° | 109.5° |
| C13 | C2 | H2 | 107.7° | 109.5° |
| C2 | C13 | O4 | 122.2° | 120.0° |
| C2 | C13 | O5 | 116.2° | 119.9° |
| C11 | N2 | HN2 | 109.5° | 111.0° |
| C11 | N2 | HN2A | 109.5° | 111.1° |
| N2 | C11 | C10 | 109.9° | 109.5° |
| N2 | C11 | C12 | 116.0° | 109.5° |
| N2 | C11 | H11 | 107.1° | 109.4° |
| HN2 | N2 | HN2A | 109.5° | 111.0° |
| O2 | C12 | O3 | 124.2° | 120.0° |
| O2 | C12 | C11 | 116.3° | 120.0° |
| C3 | C4 | C5 | 111.0° | 109.5° |
| C3 | C4 | H4 | 109.2° | 109.5° |
| C12 | O3 | HO3 | 109.5° | 117.0° |
| O3 | C12 | C11 | 119.5° | 120.0° |
| C5 | C4 | H4 | 109.2° | 109.5° |
| C4 | C5 | C6 | 99.4° | 109.5° |
| C4 | C5 | H5 | 111.9° | 109.5° |
| C4 | C5 | H5A | 111.9° | 109.5° |
| C13 | O4 | HO4 | 109.5° | 117.0° |
| O4 | C13 | O5 | 121.4° | 120.1° |
| C6 | C5 | H5 | 111.9° | 109.4° |
| C6 | C5 | H5A | 111.9° | 109.4° |
| C5 | C6 | H6 | 109.9° | 109.5° |
| C5 | C6 | H6A | 109.9° | 109.5° |
| H5 | C5 | H5A | 109.5° | 109.5° |
| H6 | C6 | H6A | 109.5° | 109.5° |
| C7 | C8 | C9 | 113.0° | 109.5° |
| C7 | C8 | H8 | 108.6° | 109.4° |
| C7 | C8 | H8A | 108.6° | 109.5° |
| C9 | C8 | H8 | 108.6° | 109.5° |
| C9 | C8 | H8A | 108.6° | 109.5° |
| C8 | C9 | C10 | 119.1° | 109.4° |
| C8 | C9 | H9 | 107.0° | 109.5° |
| C8 | C9 | H9A | 107.0° | 109.5° |
| H8 | C8 | H8A | 109.5° | 109.5° |
| C10 | C9 | H9 | 107.0° | 109.5° |
| C10 | C9 | H9A | 107.0° | 109.4° |
| C9 | C10 | C11 | 101.1° | 109.4° |
| C9 | C10 | H10 | 111.5° | 109.4° |
| C9 | C10 | H10A | 111.5° | 109.5° |
| H9 | C9 | H9A | 109.5° | 109.5° |
| C11 | C10 | H10 | 111.5° | 109.5° |
| C11 | C10 | H10A | 111.5° | 109.5° |
| C10 | C11 | C12 | 110.5° | 109.5° |
| C10 | C11 | H11 | 106.3° | 109.5° |
| H10 | C10 | H10A | 109.5° | 109.5° |
| C12 | C11 | H11 | 106.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C | H | HA | 120.0° | 120.0° |
| S | C | H | HB | 120.0° | 119.9° |
| S | C | HA | HB | 119.9° | 120.0° |
| C | S | C1 | C2 | 119.2° | 180.0° |
| C | S | C1 | H1 | 1.4° | 60.0° |
| C | S | C1 | H1A | 120.2° | 60.0° |
| H | C | HA | HB | 120.0° | 120.0° |
| H | C | S | C1 | 180.0° | 180.0° |
| HA | C | S | C1 | 60.0° | 60.0° |
| HB | C | S | C1 | 60.0° | 60.0° |
| C2 | N | C3 | HN | 180.0° | 179.9° |
| C2 | N | C3 | O | 1.2° | 0.1° |
| N | C2 | C1 | S | 61.3° | 65.0° |
| N | C2 | C1 | C13 | 121.8° | 120.0° |
| N | C2 | C1 | H2 | 117.7° | 120.0° |
| N | C2 | C1 | H1 | 178.1° | 55.0° |
| N | C2 | C1 | H1A | 59.3° | 175.1° |
| N | C2 | C13 | H2 | 117.2° | 120.0° |
| C2 | N | C3 | C4 | 177.2° | 180.0° |
| N | C2 | C13 | O4 | 7.4° | 180.0° |
| N | C2 | C13 | O5 | 177.2° | 0.1° |
| N | C3 | O | C4 | 178.4° | 180.0° |
| C3 | N | C2 | C1 | 88.2° | 155.1° |
| N | C3 | C4 | N1 | 166.2° | 180.0° |
| C3 | N | C2 | C13 | 145.4° | 85.0° |
| C3 | N | C2 | H2 | 28.8° | 35.1° |
| N | C3 | C4 | C5 | 46.2° | 60.0° |
| N | C3 | C4 | H4 | 74.2° | 60.1° |
| HN | N | C3 | O | 178.8° | 179.9° |
| HN | N | C2 | C1 | 91.9° | 25.1° |
| HN | N | C2 | C13 | 34.5° | 94.9° |
| HN | N | C2 | H2 | 151.2° | 145.1° |
| HN | N | C3 | C4 | 2.8° | 0.1° |
| O | C3 | C4 | N1 | 12.3° | 0.0° |
| O | C3 | C4 | C5 | 132.3° | 120.0° |
| O | C3 | C4 | H4 | 107.3° | 120.0° |
| S | C1 | C2 | H1 | 120.6° | 120.0° |
| S | C1 | C2 | H1A | 120.6° | 119.9° |
| S | C1 | H1 | H1A | 118.2° | 119.9° |
| S | C1 | C2 | C13 | 60.5° | 175.0° |
| S | C1 | C2 | H2 | 179.0° | 55.0° |
| C2 | C1 | H1 | H1A | 118.1° | 120.1° |
| C1 | C2 | C13 | H2 | 120.4° | 120.0° |
| C1 | C2 | C13 | O4 | 115.0° | 60.1° |
| C1 | C2 | C13 | O5 | 60.5° | 120.0° |
| H1 | C1 | C2 | C13 | 60.1° | 65.0° |
| H1 | C1 | C2 | H2 | 60.4° | 175.0° |
| H1A | C1 | C2 | C13 | 178.9° | 55.1° |
| H1A | C1 | C2 | H2 | 58.4° | 65.0° |
| C7 | N1 | C4 | HN1 | 180.0° | 180.0° |
| N1 | C7 | O1 | C8 | 178.4° | 179.8° |
| C7 | N1 | C4 | C3 | 167.3° | 155.0° |
| C7 | N1 | C4 | C5 | 46.5° | 85.0° |
| C7 | N1 | C4 | H4 | 73.6° | 35.0° |
| N1 | C7 | C8 | C9 | 109.5° | 179.7° |
| N1 | C7 | C8 | H8 | 129.9° | 59.7° |
| N1 | C7 | C8 | H8A | 11.0° | 60.2° |
| C4 | N1 | C7 | O1 | 82.4° | 0.3° |
| N1 | C4 | C3 | C5 | 119.9° | 120.0° |
| N1 | C4 | C3 | H4 | 119.6° | 120.0° |
| N1 | C4 | C5 | H4 | 120.8° | 120.0° |
| N1 | C4 | C5 | C6 | 30.9° | 65.0° |
| N1 | C4 | C5 | H5 | 149.3° | 55.0° |
| N1 | C4 | C5 | H5A | 87.4° | 175.0° |
| C4 | N1 | C7 | C8 | 96.1° | 180.0° |
| HN1 | N1 | C7 | O1 | 97.6° | 179.7° |
| HN1 | N1 | C4 | C3 | 12.6° | 25.0° |
| HN1 | N1 | C4 | C5 | 133.5° | 95.0° |
| HN1 | N1 | C4 | H4 | 106.4° | 145.0° |
| HN1 | N1 | C7 | C8 | 83.9° | 0.0° |
| O1 | C7 | C8 | C9 | 71.9° | 0.0° |
| O1 | C7 | C8 | H8 | 48.6° | 120.0° |
| O1 | C7 | C8 | H8A | 167.5° | 120.0° |
| S1 | C6 | C5 | C4 | 99.8° | 180.0° |
| S1 | C6 | C5 | H6 | 119.7° | 120.0° |
| S1 | C6 | C5 | H6A | 119.7° | 120.0° |
| S1 | C6 | C5 | H5 | 18.5° | 60.0° |
| S1 | C6 | C5 | H5A | 141.9° | 60.0° |
| S1 | C6 | H6 | H6A | 120.9° | 120.1° |
| HS1 | S1 | C6 | C5 | 180.0° | 180.0° |
| HS1 | S1 | C6 | H6 | 60.3° | 60.0° |
| HS1 | S1 | C6 | H6A | 60.3° | 60.0° |
| C2 | C13 | O4 | O5 | 175.2° | 179.9° |
| C2 | C13 | O4 | HO4 | 175.2° | 180.0° |
| H2 | C2 | C13 | O4 | 124.6° | 59.9° |
| H2 | C2 | C13 | O5 | 60.0° | 120.0° |
| C11 | N2 | HN2 | HN2A | 120.0° | 124.0° |
| N2 | C11 | C12 | O2 | 141.0° | 20.1° |
| N2 | C11 | C12 | O3 | 37.9° | 160.0° |
| N2 | C11 | C10 | C9 | 3.4° | 65.0° |
| N2 | C11 | C10 | C12 | 129.4° | 120.0° |
| N2 | C11 | C10 | H11 | 115.6° | 120.0° |
| N2 | C11 | C10 | H10 | 115.3° | 55.0° |
| N2 | C11 | C10 | H10A | 122.0° | 175.0° |
| N2 | C11 | C12 | H11 | 119.0° | 119.9° |
| HN2 | N2 | C11 | C10 | 180.0° | 60.0° |
| HN2 | N2 | C11 | C12 | 53.7° | 60.0° |
| HN2 | N2 | C11 | H11 | 64.9° | 179.9° |
| HN2A | N2 | C11 | C10 | 60.0° | 63.9° |
| HN2A | N2 | C11 | C12 | 66.3° | 176.1° |
| HN2A | N2 | C11 | H11 | 175.0° | 56.1° |
| O2 | C12 | O3 | C11 | 178.8° | 179.9° |
| O2 | C12 | O3 | HO3 | 0.0° | 0.0° |
| O2 | C12 | C11 | C10 | 93.0° | 100.0° |
| O2 | C12 | C11 | H11 | 21.9° | 140.0° |
| C3 | C4 | C5 | H4 | 120.5° | 120.0° |
| C3 | C4 | C5 | C6 | 87.8° | 175.0° |
| C3 | C4 | C5 | H5 | 30.5° | 65.0° |
| C3 | C4 | C5 | H5A | 153.9° | 55.1° |
| O3 | C12 | C11 | C10 | 88.1° | 80.0° |
| O3 | C12 | C11 | H11 | 157.0° | 40.0° |
| HO3 | O3 | C12 | C11 | 178.8° | 179.9° |
| C4 | C5 | C6 | H5 | 118.3° | 120.0° |
| C4 | C5 | C6 | H5A | 118.3° | 120.0° |
| C4 | C5 | H5 | H5A | 124.7° | 120.0° |
| C4 | C5 | C6 | H6 | 19.9° | 60.0° |
| C4 | C5 | C6 | H6A | 140.5° | 60.0° |
| H4 | C4 | C5 | C6 | 151.7° | 55.0° |
| H4 | C4 | C5 | H5 | 90.0° | 175.0° |
| H4 | C4 | C5 | H5A | 33.4° | 65.0° |
| HO4 | O4 | C13 | O5 | 0.0° | 0.1° |
| C6 | C5 | H5 | H5A | 124.7° | 120.0° |
| C5 | C6 | H6 | H6A | 120.8° | 120.0° |
| H5 | C5 | C6 | H6 | 138.2° | 180.0° |
| H5 | C5 | C6 | H6A | 101.2° | 60.0° |
| H5A | C5 | C6 | H6 | 98.4° | 60.0° |
| H5A | C5 | C6 | H6A | 22.2° | 180.0° |
| C7 | C8 | C9 | H8 | 120.5° | 120.0° |
| C7 | C8 | C9 | H8A | 120.6° | 120.0° |
| C7 | C8 | H8 | H8A | 118.4° | 120.0° |
| C7 | C8 | C9 | C10 | 5.1° | 180.0° |
| C7 | C8 | C9 | H9 | 116.3° | 60.0° |
| C7 | C8 | C9 | H9A | 126.5° | 60.0° |
| C9 | C8 | H8 | H8A | 118.4° | 120.0° |
| C8 | C9 | C10 | H9 | 121.4° | 120.0° |
| C8 | C9 | C10 | H9A | 121.4° | 120.0° |
| C8 | C9 | H9 | H9A | 115.6° | 120.0° |
| C8 | C9 | C10 | C11 | 128.4° | 180.0° |
| C8 | C9 | C10 | H10 | 9.8° | 60.0° |
| C8 | C9 | C10 | H10A | 113.0° | 60.0° |
| H8 | C8 | C9 | C10 | 125.6° | 60.0° |
| H8 | C8 | C9 | H9 | 4.2° | 180.0° |
| H8 | C8 | C9 | H9A | 113.0° | 60.0° |
| H8A | C8 | C9 | C10 | 115.5° | 60.0° |
| H8A | C8 | C9 | H9 | 123.2° | 60.0° |
| H8A | C8 | C9 | H9A | 5.9° | 180.0° |
| C10 | C9 | H9 | H9A | 115.6° | 120.0° |
| C9 | C10 | C11 | H10 | 118.6° | 120.0° |
| C9 | C10 | C11 | H10A | 118.6° | 120.0° |
| C9 | C10 | H10 | H10A | 123.9° | 120.0° |
| C9 | C10 | C11 | C12 | 126.0° | 175.0° |
| C9 | C10 | C11 | H11 | 119.0° | 55.0° |
| H9 | C9 | C10 | C11 | 110.2° | 60.0° |
| H9 | C9 | C10 | H10 | 131.2° | 60.0° |
| H9 | C9 | C10 | H10A | 8.4° | 180.0° |
| H9A | C9 | C10 | C11 | 7.0° | 60.0° |
| H9A | C9 | C10 | H10 | 111.6° | 180.0° |
| H9A | C9 | C10 | H10A | 125.7° | 60.0° |
| C11 | C10 | H10 | H10A | 123.9° | 120.0° |
| C10 | C11 | C12 | H11 | 115.0° | 120.0° |
| H10 | C10 | C11 | C12 | 115.4° | 65.0° |
| H10 | C10 | C11 | H11 | 0.4° | 175.0° |
| H10A | C10 | C11 | C12 | 7.4° | 55.0° |
| H10A | C10 | C11 | H11 | 122.4° | 65.0° |
