WD0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C7 | sing | 1.48Å | 1.31Å | |
| N1 | C10 | sing | 1.49Å | 1.17Å | |
| C7 | C8 | sing | 1.52Å | 1.31Å | |
| C7 | C6 | sing | 1.51Å | 1.28Å | |
| C8 | C9 | doub | 1.31Å | 1.34Å | |
| C8 | S | sing | 1.77Å | 1.60Å | |
| C9 | C4 | sing | 1.51Å | 1.39Å | |
| O1 | C3 | doub | 1.21Å | 1.12Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | O | sing | 1.43Å | 1.38Å | |
| C5 | C6 | doub | 1.31Å | 1.34Å | |
| C5 | C4 | sing | 1.50Å | 1.39Å | |
| C4 | C3 | sing | 1.51Å | 1.46Å | |
| C3 | N | sing | 1.35Å | 1.36Å | |
| C2 | N | sing | 1.47Å | 1.43Å | |
| O | C | sing | 1.43Å | 1.41Å | |
| S | C10 | sing | 1.84Å | 1.62Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | N1 | C10 | 107.7° | 107.7° |
| N1 | C7 | C8 | 115.8° | 108.7° |
| N1 | C7 | C6 | 119.7° | 109.6° |
| C7 | N1 | H1 | 109.9° | 111.0° |
| N1 | C7 | H2 | 92.3° | 110.2° |
| N1 | C10 | S | 119.6° | 102.0° |
| C10 | N1 | H1 | 109.9° | 111.0° |
| N1 | C10 | H15 | 106.9° | 111.0° |
| N1 | C10 | H16 | 106.9° | 110.9° |
| C8 | C7 | C6 | 124.0° | 107.3° |
| C7 | C8 | C9 | 119.9° | 125.4° |
| C7 | C8 | S | 109.0° | 104.9° |
| C8 | C7 | H2 | 92.3° | 110.2° |
| C7 | C6 | C5 | 120.7° | 120.7° |
| C7 | C6 | H7 | 119.7° | 119.6° |
| C6 | C7 | H2 | 92.3° | 110.7° |
| C9 | C8 | S | 130.6° | 129.8° |
| C8 | C9 | C4 | 118.3° | 117.6° |
| C8 | C9 | H3 | 120.9° | 121.2° |
| C8 | S | C10 | 87.9° | 96.5° |
| C9 | C4 | C5 | 118.8° | 109.8° |
| C9 | C4 | C3 | 123.0° | 109.4° |
| C4 | C9 | H3 | 120.9° | 121.2° |
| C9 | C4 | H8 | 90.3° | 109.4° |
| O1 | C3 | C4 | 120.3° | 120.0° |
| O1 | C3 | N | 122.9° | 120.0° |
| C2 | C1 | O | 103.5° | 109.5° |
| C1 | C2 | N | 109.1° | 109.5° |
| C2 | C1 | H4 | 111.0° | 109.5° |
| C2 | C1 | H5 | 110.9° | 109.4° |
| C1 | C2 | H9 | 109.6° | 109.5° |
| C1 | C2 | H10 | 109.6° | 109.5° |
| C1 | O | C | 114.4° | 114.0° |
| O | C1 | H4 | 110.9° | 109.5° |
| O | C1 | H5 | 110.9° | 109.5° |
| C6 | C5 | C4 | 118.2° | 122.8° |
| C6 | C5 | H6 | 120.9° | 118.6° |
| C5 | C6 | H7 | 119.7° | 119.6° |
| C5 | C4 | C3 | 118.2° | 109.4° |
| C4 | C5 | H6 | 120.9° | 118.6° |
| C5 | C4 | H8 | 90.3° | 109.4° |
| C4 | C3 | N | 116.7° | 120.0° |
| C3 | C4 | H8 | 90.3° | 109.3° |
| C3 | N | C2 | 128.4° | 120.0° |
| C3 | N | H11 | 115.8° | 120.0° |
| N | C2 | H9 | 109.6° | 109.4° |
| N | C2 | H10 | 109.6° | 109.4° |
| C2 | N | H11 | 115.8° | 119.9° |
| O | C | H12 | 109.5° | 109.5° |
| O | C | H13 | 109.5° | 109.4° |
| O | C | H14 | 109.5° | 109.5° |
| S | C10 | H15 | 106.9° | 110.9° |
| S | C10 | H16 | 106.9° | 110.9° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H9 | C2 | H10 | 109.5° | 109.5° |
| H12 | C | H13 | 109.4° | 109.5° |
| H12 | C | H14 | 109.5° | 109.5° |
| H13 | C | H14 | 109.5° | 109.4° |
| H15 | C10 | H16 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | N1 | C10 | H1 | 119.7° | 121.7° |
| N1 | C7 | C8 | C6 | 172.1° | 118.5° |
| N1 | C7 | C8 | H2 | 93.6° | 120.9° |
| N1 | C7 | C6 | H2 | 93.9° | 121.8° |
| N1 | C7 | C8 | C9 | 173.8° | 149.2° |
| N1 | C7 | C8 | S | 1.1° | 30.2° |
| N1 | C7 | C6 | C5 | 169.6° | 147.8° |
| C7 | N1 | C10 | S | 1.6° | 41.7° |
| N1 | C7 | C6 | H7 | 10.4° | 32.3° |
| C7 | N1 | C10 | H15 | 123.0° | 76.5° |
| C7 | N1 | C10 | H16 | 119.8° | 159.8° |
| C10 | N1 | C7 | C8 | 1.7° | 48.7° |
| C10 | N1 | C7 | C6 | 170.8° | 165.7° |
| N1 | C10 | S | C8 | 0.9° | 20.9° |
| N1 | C10 | S | H15 | 121.4° | 118.2° |
| N1 | C10 | S | H16 | 121.4° | 118.2° |
| N1 | C10 | H15 | H16 | 115.5° | 123.7° |
| C10 | N1 | C7 | H2 | 95.3° | 72.2° |
| C8 | C7 | C6 | H2 | 94.3° | 120.4° |
| C7 | C8 | C9 | S | 171.0° | 179.3° |
| C7 | C8 | C9 | C4 | 3.5° | 0.1° |
| C8 | C7 | C6 | C5 | 2.2° | 29.9° |
| C7 | C8 | S | C10 | 0.1° | 4.6° |
| C8 | C7 | N1 | H1 | 118.1° | 170.4° |
| C7 | C8 | C9 | H3 | 176.6° | 179.9° |
| C8 | C7 | C6 | H7 | 177.8° | 150.2° |
| C6 | C7 | C8 | C9 | 1.8° | 30.8° |
| C6 | C7 | C8 | S | 171.0° | 148.7° |
| C7 | C6 | C5 | H7 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 4.1° | 0.3° |
| C6 | C7 | N1 | H1 | 69.5° | 72.6° |
| C7 | C6 | C5 | H6 | 175.9° | 179.6° |
| C8 | C9 | C4 | H3 | 180.0° | 179.9° |
| C8 | C9 | C4 | C5 | 1.4° | 31.2° |
| C8 | C9 | C4 | C3 | 179.5° | 88.9° |
| C9 | C8 | S | C10 | 171.9° | 174.8° |
| C8 | C9 | C4 | H8 | 89.0° | 151.3° |
| C9 | C8 | C7 | H2 | 92.5° | 89.9° |
| S | C8 | C9 | C4 | 167.5° | 179.3° |
| S | C8 | C9 | H3 | 12.4° | 0.8° |
| C8 | S | C10 | H15 | 122.3° | 97.3° |
| C8 | S | C10 | H16 | 120.5° | 139.1° |
| S | C8 | C7 | H2 | 94.7° | 90.7° |
| C9 | C4 | C3 | O1 | 155.4° | 0.0° |
| C9 | C4 | C5 | C6 | 2.3° | 32.3° |
| C9 | C4 | C5 | C3 | 179.1° | 120.2° |
| C9 | C4 | C5 | H8 | 90.5° | 120.1° |
| C9 | C4 | C3 | H8 | 90.5° | 119.8° |
| C9 | C4 | C3 | N | 28.7° | 180.0° |
| C9 | C4 | C5 | H6 | 177.7° | 147.6° |
| O1 | C3 | C4 | C5 | 25.6° | 120.4° |
| O1 | C3 | C4 | N | 176.0° | 179.9° |
| O1 | C3 | N | C2 | 5.3° | 0.0° |
| O1 | C3 | C4 | H8 | 64.8° | 119.8° |
| O1 | C3 | N | H11 | 174.7° | 180.0° |
| C2 | C1 | O | H4 | 119.1° | 120.0° |
| C2 | C1 | O | H5 | 119.0° | 120.0° |
| C1 | C2 | N | C3 | 99.0° | 180.0° |
| C1 | C2 | N | H9 | 120.0° | 120.0° |
| C1 | C2 | N | H10 | 119.9° | 120.0° |
| C2 | C1 | O | C | 151.0° | 180.0° |
| C2 | C1 | H4 | H5 | 122.8° | 119.9° |
| C1 | C2 | H9 | H10 | 120.2° | 120.1° |
| C1 | C2 | N | H11 | 81.0° | 0.0° |
| O | C1 | C2 | N | 60.6° | 65.0° |
| O | C1 | H4 | H5 | 122.8° | 120.0° |
| O | C1 | C2 | H9 | 179.5° | 175.1° |
| O | C1 | C2 | H10 | 59.4° | 55.0° |
| C1 | O | C | H12 | 180.0° | 180.0° |
| C1 | O | C | H13 | 60.0° | 59.9° |
| C1 | O | C | H14 | 60.0° | 60.0° |
| C6 | C5 | C4 | H6 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 176.8° | 87.8° |
| C6 | C5 | C4 | H8 | 92.7° | 152.4° |
| C5 | C6 | C7 | H2 | 96.5° | 90.5° |
| C5 | C4 | C3 | H8 | 90.4° | 119.8° |
| C5 | C4 | C3 | N | 150.4° | 59.6° |
| C5 | C4 | C9 | H3 | 178.6° | 148.9° |
| C4 | C5 | C6 | H7 | 175.9° | 179.6° |
| C4 | C3 | N | C2 | 178.8° | 180.0° |
| C3 | C4 | C9 | H3 | 0.5° | 91.0° |
| C3 | C4 | C5 | H6 | 3.2° | 92.3° |
| C4 | C3 | N | H11 | 1.2° | 0.1° |
| C3 | N | C2 | H11 | 180.0° | 179.9° |
| N | C3 | C4 | H8 | 119.2° | 60.2° |
| C3 | N | C2 | H9 | 141.0° | 60.0° |
| C3 | N | C2 | H10 | 20.9° | 60.0° |
| N | C2 | C1 | H4 | 179.6° | 175.0° |
| N | C2 | C1 | H5 | 58.4° | 55.0° |
| N | C2 | H9 | H10 | 120.2° | 119.9° |
| C | O | C1 | H4 | 89.9° | 60.0° |
| C | O | C1 | H5 | 32.0° | 60.1° |
| O | C | H12 | H13 | 120.0° | 120.0° |
| O | C | H12 | H14 | 120.0° | 120.0° |
| O | C | H13 | H14 | 120.0° | 119.9° |
| S | C10 | N1 | H1 | 118.1° | 163.3° |
| S | C10 | H15 | H16 | 115.4° | 123.7° |
| H1 | N1 | C10 | H15 | 3.3° | 45.2° |
| H1 | N1 | C10 | H16 | 120.5° | 78.5° |
| H1 | N1 | C7 | H2 | 24.4° | 49.5° |
| H3 | C9 | C4 | H8 | 91.0° | 28.8° |
| H4 | C1 | C2 | H9 | 60.4° | 55.0° |
| H4 | C1 | C2 | H10 | 59.7° | 65.1° |
| H5 | C1 | C2 | H9 | 61.5° | 64.9° |
| H5 | C1 | C2 | H10 | 178.4° | 175.0° |
| H6 | C5 | C6 | H7 | 4.1° | 0.5° |
| H6 | C5 | C4 | H8 | 87.2° | 27.5° |
| H7 | C6 | C7 | H2 | 83.5° | 89.5° |
| H9 | C2 | N | H11 | 38.9° | 120.0° |
| H10 | C2 | N | H11 | 159.0° | 120.1° |
| H12 | C | H13 | H14 | 120.0° | 120.0° |
