WGT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.53Å | |
| N | C6 | sing | 1.38Å | 1.34Å | |
| O | C1 | sing | 1.43Å | 1.46Å | |
| O | C2 | sing | 1.35Å | 1.33Å | |
| S | C5 | sing | 1.75Å | 1.71Å | Aromatic |
| S | C6 | sing | 1.70Å | 1.73Å | Aromatic |
| O1 | C2 | doub | 1.22Å | 1.20Å | |
| S1 | C7 | sing | 1.76Å | 1.72Å | Aromatic |
| S1 | C10 | sing | 1.76Å | 1.69Å | Aromatic |
| C2 | C3 | sing | 1.42Å | 1.50Å | |
| C3 | C4 | sing | 1.46Å | 1.51Å | Aromatic |
| C3 | C6 | doub | 1.37Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.34Å | 1.37Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.47Å | |
| C7 | C8 | doub | 1.35Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.34Å | 1.35Å | Aromatic |
| C | H | sing | 1.09Å | 1.10Å | |
| C | HA | sing | 1.09Å | 1.10Å | |
| C | HB | sing | 1.09Å | 1.10Å | |
| N | HN | sing | 0.97Å | 1.00Å | |
| N | HNA | sing | 0.97Å | 1.00Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | O | 107.9° | 109.5° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C | HA | 109.5° | 109.5° |
| C1 | C | HB | 109.5° | 109.5° |
| C | C1 | H1 | 109.9° | 109.5° |
| C | C1 | H1A | 109.9° | 109.5° |
| N | C6 | S | 119.9° | 124.5° |
| N | C6 | C3 | 128.2° | 124.5° |
| C6 | N | HN | 109.5° | 120.0° |
| C6 | N | HNA | 109.5° | 120.0° |
| C1 | O | C2 | 117.0° | 117.0° |
| O | C1 | H1 | 109.9° | 109.5° |
| O | C1 | H1A | 109.9° | 109.5° |
| O | C2 | O1 | 122.7° | 120.0° |
| O | C2 | C3 | 113.5° | 120.0° |
| C5 | S | C6 | 93.0° | 92.7° |
| S | C5 | C4 | 113.4° | 110.8° |
| S | C5 | H5 | 123.3° | 124.6° |
| S | C6 | C3 | 111.8° | 111.0° |
| O1 | C2 | C3 | 123.8° | 120.0° |
| C7 | S1 | C10 | 91.5° | 91.0° |
| S1 | C7 | C4 | 119.0° | 125.3° |
| S1 | C7 | C8 | 110.7° | 109.5° |
| S1 | C10 | C9 | 112.0° | 109.8° |
| S1 | C10 | H10 | 124.0° | 125.1° |
| C2 | C3 | C4 | 130.6° | 123.6° |
| C2 | C3 | C6 | 118.4° | 123.6° |
| C4 | C3 | C6 | 110.9° | 112.7° |
| C3 | C4 | C5 | 110.8° | 112.7° |
| C3 | C4 | C7 | 126.2° | 123.6° |
| C5 | C4 | C7 | 122.9° | 123.6° |
| C4 | C5 | H5 | 123.3° | 124.7° |
| C4 | C7 | C8 | 130.3° | 125.3° |
| C7 | C8 | C9 | 112.1° | 114.7° |
| C7 | C8 | H8 | 123.9° | 122.7° |
| C8 | C9 | C10 | 113.7° | 115.1° |
| C9 | C8 | H8 | 124.0° | 122.7° |
| C8 | C9 | H9 | 123.1° | 122.5° |
| C10 | C9 | H9 | 123.2° | 122.4° |
| C9 | C10 | H10 | 124.0° | 125.2° |
| H | C | HA | 109.5° | 109.5° |
| H | C | HB | 109.5° | 109.5° |
| HA | C | HB | 109.5° | 109.4° |
| HN | N | HNA | 109.5° | 120.0° |
| H1 | C1 | H1A | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | O | H1 | 119.7° | 120.0° |
| C | C1 | O | H1A | 119.7° | 120.0° |
| C | C1 | O | C2 | 85.0° | 180.0° |
| C1 | C | H | HA | 120.0° | 120.0° |
| C1 | C | H | HB | 120.0° | 120.0° |
| C1 | C | HA | HB | 120.0° | 120.0° |
| C | C1 | H1 | H1A | 120.7° | 120.0° |
| N | C6 | S | C5 | 176.7° | 180.0° |
| N | C6 | S | C3 | 177.6° | 180.0° |
| N | C6 | C3 | C2 | 6.4° | 0.0° |
| N | C6 | C3 | C4 | 175.8° | 180.0° |
| C6 | N | HN | HNA | 120.0° | 179.9° |
| C1 | O | C2 | O1 | 10.3° | 0.0° |
| C1 | O | C2 | C3 | 171.9° | 180.0° |
| O | C1 | C | H | 180.0° | 60.0° |
| O | C1 | C | HA | 60.0° | 180.0° |
| O | C1 | C | HB | 60.0° | 60.1° |
| O | C1 | H1 | H1A | 120.8° | 120.0° |
| O | C2 | O1 | C3 | 177.6° | 180.0° |
| O | C2 | C3 | C4 | 31.0° | 90.0° |
| O | C2 | C3 | C6 | 151.7° | 90.0° |
| C2 | O | C1 | H1 | 155.3° | 60.0° |
| C2 | O | C1 | H1A | 34.8° | 60.0° |
| S | C5 | C4 | C3 | 0.9° | 0.0° |
| C5 | S | C6 | C3 | 0.9° | 0.0° |
| S | C5 | C4 | H5 | 180.0° | 180.0° |
| S | C5 | C4 | C7 | 179.2° | 180.0° |
| S | C6 | C3 | C2 | 176.3° | 180.0° |
| S | C6 | C3 | C4 | 1.6° | 0.0° |
| C6 | S | C5 | C4 | 0.0° | 0.0° |
| S | C6 | N | HN | 0.0° | 0.0° |
| S | C6 | N | HNA | 120.0° | 180.0° |
| C6 | S | C5 | H5 | 180.0° | 180.0° |
| O1 | C2 | C3 | C4 | 151.2° | 90.0° |
| O1 | C2 | C3 | C6 | 26.1° | 90.0° |
| S1 | C7 | C4 | C3 | 171.5° | 50.0° |
| S1 | C7 | C4 | C5 | 8.6° | 130.0° |
| S1 | C7 | C4 | C8 | 177.0° | 180.0° |
| S1 | C7 | C8 | C9 | 0.2° | 0.1° |
| C7 | S1 | C10 | C9 | 0.1° | 0.0° |
| S1 | C7 | C8 | H8 | 179.8° | 180.0° |
| C7 | S1 | C10 | H10 | 179.9° | 179.9° |
| C10 | S1 | C7 | C4 | 177.3° | 180.0° |
| C10 | S1 | C7 | C8 | 0.2° | 0.0° |
| S1 | C10 | C9 | C8 | 0.0° | 0.0° |
| S1 | C10 | C9 | H10 | 180.0° | 179.9° |
| S1 | C10 | C9 | H9 | 180.0° | 180.0° |
| C2 | C3 | C4 | C6 | 177.5° | 180.0° |
| C2 | C3 | C4 | C5 | 175.9° | 180.0° |
| C2 | C3 | C4 | C7 | 4.0° | 0.0° |
| C3 | C4 | C5 | C7 | 179.9° | 180.0° |
| C3 | C4 | C7 | C8 | 5.5° | 130.0° |
| C3 | C4 | C5 | H5 | 179.1° | 179.9° |
| C6 | C3 | C4 | C5 | 1.6° | 0.0° |
| C6 | C3 | C4 | C7 | 178.5° | 180.0° |
| C3 | C6 | N | HN | 177.2° | 179.9° |
| C3 | C6 | N | HNA | 57.2° | 0.0° |
| C5 | C4 | C7 | C8 | 174.4° | 50.0° |
| C4 | C7 | C8 | C9 | 176.9° | 180.0° |
| C7 | C4 | C5 | H5 | 0.8° | 0.0° |
| C4 | C7 | C8 | H8 | 3.1° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.1° | 0.0° |
| C7 | C8 | C9 | H9 | 179.8° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C10 | C9 | C8 | H8 | 179.8° | 180.0° |
| H | C | HA | HB | 120.0° | 120.1° |
| H | C | C1 | H1 | 60.2° | 180.0° |
| H | C | C1 | H1A | 60.3° | 60.0° |
| HA | C | C1 | H1 | 59.8° | 60.0° |
| HA | C | C1 | H1A | 179.7° | 60.0° |
| HB | C | C1 | H1 | 179.8° | 59.9° |
| HB | C | C1 | H1A | 59.7° | 179.9° |
| H8 | C8 | C9 | H9 | 0.2° | 0.1° |
| H9 | C9 | C10 | H10 | 0.0° | 0.1° |
