TBL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | O4 | doub | 1.42Å | 1.43Å | |
| C3 | S1 | sing | 1.76Å | 1.63Å | |
| O3 | S1 | doub | 1.42Å | 1.44Å | |
| S1 | N1 | sing | 1.66Å | 1.61Å | |
| C2 | N1 | sing | 1.46Å | 1.47Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C10 | sing | 1.53Å | 1.53Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| O2 | C1 | doub | 1.21Å | 1.22Å | |
| C1 | O1 | sing | 1.34Å | 1.33Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C9 | C3 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| O5 | C6 | sing | 1.36Å | 1.39Å | |
| C8 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.42Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | O5 | sing | 1.43Å | 1.42Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | S1 | C3 | 105.9° | 106.4° |
| O4 | S1 | O3 | 114.6° | 123.2° |
| O4 | S1 | N1 | 105.8° | 106.4° |
| C3 | S1 | O3 | 104.9° | 106.4° |
| C3 | S1 | N1 | 114.4° | 107.2° |
| S1 | C3 | C9 | 123.2° | 119.9° |
| S1 | C3 | C4 | 119.0° | 120.0° |
| O3 | S1 | N1 | 111.3° | 106.4° |
| S1 | N1 | C2 | 119.4° | 120.0° |
| S1 | N1 | HN1 | 106.3° | 120.0° |
| C2 | N1 | HN1 | 106.3° | 120.0° |
| N1 | C2 | C1 | 110.9° | 109.5° |
| N1 | C2 | C10 | 109.9° | 109.5° |
| N1 | C2 | H2 | 108.2° | 109.4° |
| C1 | C2 | C10 | 109.6° | 109.5° |
| C1 | C2 | H2 | 108.6° | 109.4° |
| C2 | C1 | O2 | 122.5° | 120.0° |
| C2 | C1 | O1 | 119.0° | 120.0° |
| C10 | C2 | H2 | 109.6° | 109.5° |
| C2 | C10 | H10 | 109.5° | 109.5° |
| C2 | C10 | H10A | 109.4° | 109.4° |
| C2 | C10 | H10B | 109.5° | 109.5° |
| H10 | C10 | H10A | 109.5° | 109.5° |
| H10 | C10 | H10B | 109.4° | 109.5° |
| H10A | C10 | H10B | 109.5° | 109.5° |
| O2 | C1 | O1 | 118.5° | 120.0° |
| C1 | O1 | HO1 | 109.5° | 117.0° |
| C9 | C3 | C4 | 117.7° | 120.1° |
| C3 | C9 | C8 | 121.9° | 120.1° |
| C3 | C9 | H9 | 119.0° | 119.9° |
| C3 | C4 | C5 | 120.6° | 120.0° |
| C3 | C4 | H4 | 119.7° | 120.0° |
| C5 | C4 | H4 | 119.7° | 120.0° |
| C4 | C5 | C6 | 120.9° | 120.0° |
| C4 | C5 | H5 | 119.6° | 120.0° |
| C6 | C5 | H5 | 119.5° | 120.0° |
| C5 | C6 | O5 | 118.1° | 120.1° |
| C5 | C6 | C8 | 120.0° | 119.8° |
| O5 | C6 | C8 | 121.8° | 120.1° |
| C6 | O5 | C7 | 125.0° | 117.0° |
| C6 | C8 | C9 | 118.8° | 120.0° |
| C6 | C8 | H8 | 120.6° | 120.0° |
| C9 | C8 | H8 | 120.6° | 120.0° |
| C8 | C9 | H9 | 119.1° | 120.0° |
| O5 | C7 | H7 | 109.5° | 109.4° |
| O5 | C7 | H7A | 109.5° | 109.5° |
| O5 | C7 | H7B | 109.5° | 109.4° |
| H7 | C7 | H7A | 109.4° | 109.5° |
| H7 | C7 | H7B | 109.5° | 109.5° |
| H7A | C7 | H7B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | S1 | C3 | O3 | 121.6° | 132.9° |
| O4 | S1 | C3 | N1 | 116.1° | 113.5° |
| O4 | S1 | O3 | N1 | 120.0° | 123.0° |
| O4 | S1 | N1 | C2 | 174.5° | 178.5° |
| O4 | S1 | N1 | HN1 | 65.4° | 1.5° |
| O4 | S1 | C3 | C9 | 136.0° | 156.2° |
| O4 | S1 | C3 | C4 | 40.7° | 23.5° |
| C3 | S1 | O3 | N1 | 124.2° | 114.1° |
| C3 | S1 | N1 | C2 | 69.2° | 65.0° |
| C3 | S1 | N1 | HN1 | 50.8° | 115.0° |
| S1 | C3 | C9 | C4 | 176.8° | 179.7° |
| S1 | C3 | C4 | C5 | 178.5° | 180.0° |
| S1 | C3 | C4 | H4 | 1.4° | 0.1° |
| S1 | C3 | C9 | C8 | 176.2° | 179.7° |
| S1 | C3 | C9 | H9 | 3.8° | 0.3° |
| O3 | S1 | N1 | C2 | 49.4° | 48.5° |
| O3 | S1 | N1 | HN1 | 169.4° | 131.5° |
| O3 | S1 | C3 | C9 | 14.4° | 23.2° |
| O3 | S1 | C3 | C4 | 162.3° | 156.4° |
| S1 | N1 | C2 | HN1 | 120.0° | 180.0° |
| S1 | N1 | C2 | C1 | 95.7° | 145.0° |
| S1 | N1 | C2 | C10 | 143.0° | 95.0° |
| S1 | N1 | C2 | H2 | 23.4° | 25.0° |
| N1 | S1 | C3 | C9 | 107.8° | 90.3° |
| N1 | S1 | C3 | C4 | 75.4° | 90.0° |
| N1 | C2 | C1 | C10 | 121.5° | 120.1° |
| N1 | C2 | C1 | H2 | 118.8° | 119.9° |
| N1 | C2 | C10 | H2 | 118.8° | 120.0° |
| N1 | C2 | C10 | H10 | 2.9° | 180.0° |
| N1 | C2 | C10 | H10A | 122.9° | 60.0° |
| N1 | C2 | C10 | H10B | 117.1° | 59.9° |
| N1 | C2 | C1 | O2 | 143.2° | 0.1° |
| N1 | C2 | C1 | O1 | 36.6° | 180.0° |
| HN1 | N1 | C2 | C1 | 24.4° | 35.1° |
| HN1 | N1 | C2 | C10 | 97.0° | 85.0° |
| HN1 | N1 | C2 | H2 | 143.4° | 155.0° |
| C1 | C2 | C10 | H2 | 119.0° | 120.0° |
| C1 | C2 | C10 | H10 | 125.0° | 59.9° |
| C1 | C2 | C10 | H10A | 115.0° | 60.1° |
| C1 | C2 | C10 | H10B | 5.1° | 180.0° |
| C2 | C1 | O2 | O1 | 179.8° | 179.9° |
| C2 | C1 | O1 | HO1 | 179.8° | 179.9° |
| C2 | C10 | H10 | H10A | 120.0° | 119.9° |
| C2 | C10 | H10 | H10B | 120.0° | 120.0° |
| C2 | C10 | H10A | H10B | 120.0° | 119.9° |
| C10 | C2 | C1 | O2 | 95.4° | 120.0° |
| C10 | C2 | C1 | O1 | 84.9° | 60.0° |
| H2 | C2 | C10 | H10 | 115.9° | 60.1° |
| H2 | C2 | C10 | H10A | 4.1° | 180.0° |
| H2 | C2 | C10 | H10B | 124.1° | 60.0° |
| H2 | C2 | C1 | O2 | 24.3° | 120.0° |
| H2 | C2 | C1 | O1 | 155.4° | 60.0° |
| H10 | C10 | H10A | H10B | 120.0° | 120.1° |
| O2 | C1 | O1 | HO1 | 0.0° | 0.0° |
| C9 | C3 | C4 | C5 | 1.6° | 0.3° |
| C9 | C3 | C4 | H4 | 178.4° | 179.8° |
| C3 | C9 | C8 | C6 | 0.6° | 0.6° |
| C3 | C9 | C8 | H9 | 180.0° | 179.4° |
| C3 | C9 | C8 | H8 | 179.4° | 179.7° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 4.0° | 0.0° |
| C3 | C4 | C5 | H5 | 176.0° | 180.0° |
| C4 | C3 | C9 | C8 | 0.6° | 0.6° |
| C4 | C3 | C9 | H9 | 179.3° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | O5 | 179.9° | 180.0° |
| C4 | C5 | C6 | C8 | 4.0° | 0.0° |
| H4 | C4 | C5 | C6 | 176.0° | 179.9° |
| H4 | C4 | C5 | H5 | 4.0° | 0.0° |
| C5 | C6 | O5 | C8 | 176.0° | 180.0° |
| C5 | C6 | C8 | C9 | 1.8° | 0.3° |
| C5 | C6 | C8 | H8 | 178.3° | 180.0° |
| C5 | C6 | O5 | C7 | 132.3° | 180.0° |
| H5 | C5 | C6 | O5 | 0.1° | 0.0° |
| H5 | C5 | C6 | C8 | 176.0° | 180.0° |
| O5 | C6 | C8 | C9 | 177.7° | 179.7° |
| O5 | C6 | C8 | H8 | 2.3° | 0.0° |
| C6 | O5 | C7 | H7 | 110.3° | 60.0° |
| C6 | O5 | C7 | H7A | 9.7° | 60.0° |
| C6 | O5 | C7 | H7B | 129.7° | 180.0° |
| C6 | C8 | C9 | H8 | 180.0° | 179.7° |
| C6 | C8 | C9 | H9 | 179.4° | 180.0° |
| C8 | C6 | O5 | C7 | 51.7° | 0.0° |
| H8 | C8 | C9 | H9 | 0.6° | 0.3° |
| O5 | C7 | H7 | H7A | 120.0° | 120.0° |
| O5 | C7 | H7 | H7B | 120.0° | 120.0° |
| O5 | C7 | H7A | H7B | 120.0° | 120.0° |
| H7 | C7 | H7A | H7B | 120.0° | 120.1° |
