159
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C12 | sing | 1.35Å | 1.23Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C12 | O4 | doub | 1.21Å | 1.24Å | |
| C12 | C8 | sing | 1.47Å | 1.50Å | |
| C8 | C9 | doub | 1.40Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | O3 | sing | 1.36Å | 1.32Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C7 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C6 | S2 | sing | 1.76Å | 1.61Å | |
| S2 | O1 | doub | 1.42Å | 1.58Å | |
| S2 | O2 | doub | 1.42Å | 1.58Å | |
| S2 | N1 | sing | 1.66Å | 1.60Å | |
| N1 | C5 | sing | 1.46Å | 1.46Å | |
| N1 | H1 | sing | 0.97Å | 1.02Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| C4 | S1 | sing | 1.81Å | 1.82Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| S1 | HS1 | sing | 1.35Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | O5 | HO5 | 118.7° | 120.1° |
| O5 | C12 | O4 | 118.7° | 120.0° |
| O5 | C12 | C8 | 119.3° | 120.0° |
| O4 | C12 | C8 | 122.0° | 120.0° |
| C12 | C8 | C9 | 121.0° | 120.2° |
| C12 | C8 | C7 | 120.2° | 120.2° |
| C9 | C8 | C7 | 118.8° | 119.6° |
| C8 | C9 | C10 | 121.2° | 119.7° |
| C8 | C9 | O3 | 118.8° | 120.2° |
| C8 | C7 | C6 | 120.9° | 120.0° |
| C8 | C7 | H7 | 119.3° | 120.0° |
| C10 | C9 | O3 | 120.0° | 120.1° |
| C9 | C10 | C11 | 119.8° | 120.0° |
| C9 | C10 | H10 | 120.2° | 120.0° |
| C9 | O3 | HO3 | 118.8° | 106.8° |
| C11 | C10 | H10 | 120.0° | 120.0° |
| C10 | C11 | C6 | 119.8° | 120.4° |
| C10 | C11 | H11 | 119.9° | 119.7° |
| C6 | C11 | H11 | 120.3° | 119.8° |
| C11 | C6 | C7 | 119.4° | 120.3° |
| C11 | C6 | S2 | 120.9° | 119.9° |
| C6 | C7 | H7 | 119.8° | 120.0° |
| C7 | C6 | S2 | 119.7° | 119.9° |
| C6 | S2 | O1 | 108.5° | 105.8° |
| C6 | S2 | O2 | 109.8° | 105.8° |
| C6 | S2 | N1 | 109.4° | 107.4° |
| O1 | S2 | O2 | 111.8° | 125.3° |
| O1 | S2 | N1 | 109.9° | 105.7° |
| O2 | S2 | N1 | 107.5° | 105.8° |
| S2 | N1 | C5 | 118.1° | 120.0° |
| S2 | N1 | H1 | 109.1° | 120.0° |
| C5 | N1 | H1 | 109.1° | 120.0° |
| N1 | C5 | C4 | 112.8° | 109.5° |
| N1 | C5 | H51 | 111.0° | 109.4° |
| N1 | C5 | H52 | 111.0° | 109.6° |
| C4 | C5 | H51 | 111.0° | 109.4° |
| C4 | C5 | H52 | 111.0° | 109.4° |
| C5 | C4 | S1 | 110.6° | 109.5° |
| C5 | C4 | H41 | 111.8° | 109.5° |
| C5 | C4 | H42 | 111.8° | 109.5° |
| H51 | C5 | H52 | 99.3° | 109.5° |
| S1 | C4 | H41 | 111.8° | 109.5° |
| S1 | C4 | H42 | 111.8° | 109.5° |
| C4 | S1 | HS1 | 110.6° | 100.0° |
| H41 | C4 | H42 | 98.6° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C12 | O4 | C8 | 179.1° | 180.0° |
| O5 | C12 | C8 | C9 | 173.7° | 179.7° |
| O5 | C12 | C8 | C7 | 5.2° | 0.0° |
| HO5 | O5 | C12 | O4 | 180.0° | 0.0° |
| HO5 | O5 | C12 | C8 | 0.9° | 180.0° |
| O4 | C12 | C8 | C9 | 5.5° | 0.3° |
| O4 | C12 | C8 | C7 | 175.7° | 180.0° |
| C12 | C8 | C9 | C7 | 178.9° | 179.7° |
| C12 | C8 | C9 | C10 | 179.5° | 179.7° |
| C12 | C8 | C9 | O3 | 0.9° | 0.3° |
| C12 | C8 | C7 | C6 | 179.6° | 180.0° |
| C12 | C8 | C7 | H7 | 0.4° | 0.0° |
| C8 | C9 | C10 | O3 | 179.6° | 179.4° |
| C8 | C9 | C10 | C11 | 0.2° | 0.6° |
| C8 | C9 | C10 | H10 | 179.8° | 179.7° |
| C8 | C9 | O3 | HO3 | 180.0° | 90.6° |
| C9 | C8 | C7 | C6 | 0.7° | 0.3° |
| C9 | C8 | C7 | H7 | 179.3° | 179.7° |
| C7 | C8 | C9 | C10 | 0.6° | 0.6° |
| C7 | C8 | C9 | O3 | 179.8° | 180.0° |
| C8 | C7 | C6 | C11 | 0.5° | 0.0° |
| C8 | C7 | C6 | H7 | 180.0° | 180.0° |
| C8 | C7 | C6 | S2 | 179.6° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.7° |
| C9 | C10 | C11 | C6 | 0.1° | 0.3° |
| C9 | C10 | C11 | H11 | 179.9° | 179.8° |
| C10 | C9 | O3 | HO3 | 0.4° | 90.0° |
| O3 | C9 | C10 | C11 | 179.8° | 180.0° |
| O3 | C9 | C10 | H10 | 0.2° | 0.2° |
| C10 | C11 | C6 | H11 | 180.0° | 179.9° |
| C10 | C11 | C6 | C7 | 0.1° | 0.0° |
| C10 | C11 | C6 | S2 | 180.0° | 180.0° |
| H10 | C10 | C11 | C6 | 180.0° | 179.9° |
| H10 | C10 | C11 | H11 | 0.0° | 0.0° |
| C11 | C6 | C7 | S2 | 179.9° | 180.0° |
| C11 | C6 | C7 | H7 | 179.5° | 180.0° |
| C11 | C6 | S2 | O1 | 133.2° | 22.6° |
| C11 | C6 | S2 | O2 | 10.7° | 157.3° |
| C11 | C6 | S2 | N1 | 107.0° | 90.0° |
| H11 | C11 | C6 | C7 | 179.9° | 179.9° |
| H11 | C11 | C6 | S2 | 0.0° | 0.0° |
| C7 | C6 | S2 | O1 | 46.9° | 157.4° |
| C7 | C6 | S2 | O2 | 169.4° | 22.6° |
| C7 | C6 | S2 | N1 | 72.9° | 90.0° |
| H7 | C7 | C6 | S2 | 0.4° | 0.0° |
| C6 | S2 | O1 | O2 | 121.2° | 123.1° |
| C6 | S2 | O1 | N1 | 119.5° | 113.7° |
| C6 | S2 | O2 | N1 | 118.9° | 113.8° |
| C6 | S2 | N1 | C5 | 65.1° | 60.0° |
| C6 | S2 | N1 | H1 | 60.2° | 120.1° |
| O1 | S2 | O2 | N1 | 120.7° | 123.1° |
| O1 | S2 | N1 | C5 | 176.0° | 52.6° |
| O1 | S2 | N1 | H1 | 58.8° | 127.4° |
| O2 | S2 | N1 | C5 | 54.0° | 172.7° |
| O2 | S2 | N1 | H1 | 179.3° | 7.4° |
| S2 | N1 | C5 | H1 | 125.3° | 179.9° |
| S2 | N1 | C5 | C4 | 123.4° | 180.0° |
| S2 | N1 | C5 | H51 | 1.9° | 60.1° |
| S2 | N1 | C5 | H52 | 111.4° | 60.0° |
| N1 | C5 | C4 | H51 | 125.3° | 119.9° |
| N1 | C5 | C4 | H52 | 125.3° | 120.1° |
| N1 | C5 | H51 | H52 | 116.9° | 120.1° |
| N1 | C5 | C4 | S1 | 45.4° | 179.9° |
| N1 | C5 | C4 | H41 | 79.8° | 60.0° |
| N1 | C5 | C4 | H42 | 170.7° | 59.9° |
| H1 | N1 | C5 | C4 | 111.4° | 0.1° |
| H1 | N1 | C5 | H51 | 123.4° | 120.0° |
| H1 | N1 | C5 | H52 | 13.9° | 119.9° |
| C4 | C5 | H51 | H52 | 116.9° | 119.9° |
| C5 | C4 | S1 | H41 | 125.3° | 120.1° |
| C5 | C4 | S1 | H42 | 125.3° | 120.0° |
| C5 | C4 | H41 | H42 | 117.7° | 120.0° |
| C5 | C4 | S1 | HS1 | 180.0° | 180.0° |
| H51 | C5 | C4 | S1 | 170.7° | 60.0° |
| H51 | C5 | C4 | H41 | 45.4° | 179.9° |
| H51 | C5 | C4 | H42 | 64.0° | 60.0° |
| H52 | C5 | C4 | S1 | 79.9° | 60.0° |
| H52 | C5 | C4 | H41 | 154.9° | 60.1° |
| H52 | C5 | C4 | H42 | 45.4° | 180.0° |
| S1 | C4 | H41 | H42 | 117.7° | 120.0° |
| H41 | C4 | S1 | HS1 | 54.7° | 59.9° |
| H42 | C4 | S1 | HS1 | 54.7° | 60.0° |
