0S1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| C1 | C3 | sing | 1.54Å | 1.54Å | |
| C1 | C4 | sing | 1.54Å | 1.55Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| O1 | HO | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.54Å | 1.55Å | |
| C2 | C4 | sing | 1.54Å | 1.55Å | |
| C2 | C5 | sing | 1.53Å | 1.55Å | |
| C2 | HG | sing | 1.09Å | 1.10Å | |
| C3 | HGA | sing | 1.09Å | 1.10Å | |
| C4 | N1 | sing | 1.47Å | 1.48Å | |
| C4 | HB1 | sing | 1.09Å | 1.10Å | |
| N1 | S1 | sing | 1.66Å | 1.77Å | |
| N1 | HB2 | sing | 0.97Å | 1.00Å | |
| S1 | C6 | sing | 1.76Å | 1.77Å | |
| S1 | O2 | doub | 1.42Å | 1.60Å | |
| S1 | O3 | doub | 1.42Å | 1.60Å | |
| C7 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | C12 | sing | 1.51Å | 1.48Å | |
| C10 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | C13 | sing | 1.51Å | 1.45Å | |
| C13 | C14 | doub | 1.31Å | 1.34Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C5 | H15 | sing | 1.09Å | 1.10Å | |
| C5 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C3 | 113.6° | 113.6° |
| O1 | C1 | C4 | 115.6° | 113.6° |
| O1 | C1 | H | 113.1° | 112.8° |
| C1 | O1 | HO | 109.5° | 114.0° |
| C3 | C1 | C4 | 90.1° | 87.1° |
| C3 | C1 | H | 111.3° | 113.6° |
| C1 | C3 | C2 | 90.3° | 87.1° |
| C1 | C3 | HGA | 114.0° | 113.6° |
| C1 | C3 | H14 | 114.0° | 113.7° |
| C4 | C1 | H | 111.2° | 113.8° |
| C1 | C4 | C2 | 89.8° | 87.1° |
| C1 | C4 | N1 | 114.4° | 113.6° |
| C1 | C4 | HB1 | 111.7° | 113.6° |
| C3 | C2 | C4 | 89.8° | 87.1° |
| C3 | C2 | C5 | 117.7° | 113.7° |
| C3 | C2 | HG | 111.1° | 113.6° |
| C2 | C3 | HGA | 114.0° | 113.6° |
| C2 | C3 | H14 | 114.0° | 113.7° |
| C4 | C2 | C5 | 114.4° | 113.6° |
| C4 | C2 | HG | 111.1° | 113.6° |
| C2 | C4 | N1 | 114.6° | 113.7° |
| C2 | C4 | HB1 | 111.6° | 113.6° |
| C5 | C2 | HG | 111.1° | 112.9° |
| C2 | C5 | C13 | 111.5° | 109.4° |
| C2 | C5 | H15 | 109.0° | 109.5° |
| C2 | C5 | H16 | 109.0° | 109.4° |
| HGA | C3 | H14 | 109.5° | 112.9° |
| N1 | C4 | HB1 | 112.8° | 112.9° |
| C4 | N1 | S1 | 113.4° | 120.0° |
| C4 | N1 | HB2 | 108.5° | 120.0° |
| S1 | N1 | HB2 | 108.5° | 120.0° |
| N1 | S1 | C6 | 110.1° | 107.2° |
| N1 | S1 | O2 | 110.0° | 106.4° |
| N1 | S1 | O3 | 108.7° | 106.4° |
| C6 | S1 | O2 | 108.6° | 106.4° |
| C6 | S1 | O3 | 110.8° | 106.4° |
| S1 | C6 | C7 | 120.1° | 119.9° |
| S1 | C6 | C11 | 120.2° | 120.0° |
| O2 | S1 | O3 | 108.7° | 123.2° |
| C6 | C7 | C8 | 120.1° | 119.9° |
| C6 | C7 | H7 | 120.0° | 120.0° |
| C7 | C6 | C11 | 119.6° | 120.0° |
| C8 | C7 | H7 | 119.9° | 120.0° |
| C7 | C8 | C9 | 120.6° | 120.0° |
| C7 | C8 | H8 | 119.7° | 120.0° |
| C9 | C8 | H8 | 119.7° | 120.0° |
| C8 | C9 | C10 | 118.9° | 120.0° |
| C8 | C9 | C12 | 120.4° | 120.0° |
| C10 | C9 | C12 | 120.7° | 120.0° |
| C9 | C10 | C11 | 120.6° | 120.0° |
| C9 | C10 | H9 | 119.7° | 120.0° |
| C9 | C12 | H11 | 109.5° | 109.5° |
| C9 | C12 | H12 | 109.5° | 109.4° |
| C9 | C12 | H13 | 109.5° | 109.5° |
| C11 | C10 | H9 | 119.7° | 120.0° |
| C10 | C11 | C6 | 120.1° | 120.0° |
| C10 | C11 | H10 | 119.9° | 120.0° |
| C6 | C11 | H10 | 119.9° | 120.0° |
| H11 | C12 | H12 | 109.5° | 109.5° |
| H11 | C12 | H13 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| C5 | C13 | C14 | 123.5° | 119.9° |
| C13 | C5 | H15 | 108.9° | 109.5° |
| C13 | C5 | H16 | 108.9° | 109.5° |
| C5 | C13 | H17 | 118.2° | 120.0° |
| C14 | C13 | H17 | 118.3° | 120.0° |
| C13 | C14 | H18 | 120.0° | 120.0° |
| C13 | C14 | H19 | 120.0° | 119.9° |
| H15 | C5 | H16 | 109.5° | 109.5° |
| H18 | C14 | H19 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C3 | C4 | 118.1° | 114.6° |
| O1 | C1 | C3 | H | 129.0° | 130.7° |
| O1 | C1 | C4 | H | 130.7° | 130.9° |
| O1 | C1 | C3 | C2 | 118.6° | 140.0° |
| O1 | C1 | C4 | C2 | 116.8° | 140.0° |
| O1 | C1 | C3 | HGA | 124.8° | 105.5° |
| O1 | C1 | C4 | N1 | 0.2° | 25.4° |
| O1 | C1 | C4 | HB1 | 129.8° | 105.5° |
| O1 | C1 | C3 | H14 | 2.0° | 25.4° |
| C3 | C1 | C4 | H | 113.0° | 114.6° |
| C3 | C1 | O1 | HO | 180.0° | 79.5° |
| C1 | C3 | C2 | HGA | 116.6° | 114.5° |
| C1 | C3 | C2 | H14 | 116.6° | 114.6° |
| C3 | C1 | C4 | C2 | 0.5° | 25.5° |
| C1 | C3 | C2 | C5 | 117.3° | 89.1° |
| C1 | C3 | C2 | HG | 113.1° | 140.0° |
| C1 | C3 | HGA | H14 | 129.1° | 131.3° |
| C3 | C1 | C4 | N1 | 116.6° | 89.1° |
| C3 | C1 | C4 | HB1 | 113.8° | 140.0° |
| C4 | C1 | O1 | HO | 77.8° | 177.0° |
| C1 | C4 | C2 | N1 | 116.9° | 114.6° |
| C1 | C4 | C2 | HB1 | 113.4° | 114.5° |
| C1 | C4 | C2 | C5 | 120.2° | 89.1° |
| C1 | C4 | C2 | HG | 113.1° | 140.0° |
| C4 | C1 | C3 | HGA | 117.1° | 139.9° |
| C1 | C4 | N1 | HB1 | 129.1° | 131.2° |
| C1 | C4 | N1 | S1 | 173.0° | 114.5° |
| C1 | C4 | N1 | HB2 | 52.5° | 65.5° |
| C4 | C1 | C3 | H14 | 116.1° | 89.1° |
| H | C1 | O1 | HO | 52.0° | 51.7° |
| H | C1 | C3 | C2 | 112.4° | 89.2° |
| H | C1 | C4 | C2 | 112.5° | 89.1° |
| H | C1 | C3 | HGA | 4.2° | 25.3° |
| H | C1 | C4 | N1 | 130.4° | 156.3° |
| H | C1 | C4 | HB1 | 0.8° | 25.4° |
| H | C1 | C3 | H14 | 131.0° | 156.2° |
| C3 | C2 | C4 | C5 | 120.6° | 114.6° |
| C3 | C2 | C4 | HG | 112.7° | 114.5° |
| C3 | C2 | C5 | HG | 129.7° | 131.3° |
| C2 | C3 | HGA | H14 | 129.1° | 131.3° |
| C3 | C2 | C4 | N1 | 116.4° | 89.1° |
| C3 | C2 | C4 | HB1 | 113.8° | 140.0° |
| C3 | C2 | C5 | C13 | 72.3° | 84.5° |
| C3 | C2 | C5 | H15 | 167.4° | 155.5° |
| C3 | C2 | C5 | H16 | 48.0° | 35.5° |
| C4 | C2 | C5 | HG | 126.7° | 131.2° |
| C4 | C2 | C3 | HGA | 117.1° | 140.0° |
| C2 | C4 | N1 | HB1 | 129.2° | 131.2° |
| C2 | C4 | N1 | S1 | 71.3° | 148.0° |
| C2 | C4 | N1 | HB2 | 49.3° | 32.0° |
| C4 | C2 | C5 | C13 | 175.8° | 178.0° |
| C4 | C2 | C3 | H14 | 116.1° | 89.1° |
| C4 | C2 | C5 | H15 | 63.9° | 58.0° |
| C4 | C2 | C5 | H16 | 55.5° | 62.0° |
| C5 | C2 | C3 | HGA | 0.6° | 25.4° |
| C5 | C2 | C4 | N1 | 122.9° | 156.3° |
| C5 | C2 | C4 | HB1 | 6.8° | 25.4° |
| C2 | C5 | C13 | H15 | 120.3° | 120.0° |
| C2 | C5 | C13 | H16 | 120.3° | 119.9° |
| C2 | C5 | C13 | C14 | 88.9° | 125.0° |
| C5 | C2 | C3 | H14 | 126.1° | 156.3° |
| C2 | C5 | H15 | H16 | 119.1° | 120.0° |
| C2 | C5 | C13 | H17 | 91.0° | 55.0° |
| HG | C2 | C3 | HGA | 130.3° | 105.5° |
| HG | C2 | C4 | N1 | 3.8° | 25.4° |
| HG | C2 | C4 | HB1 | 133.5° | 105.5° |
| HG | C2 | C5 | C13 | 57.4° | 46.8° |
| HG | C2 | C3 | H14 | 3.5° | 25.4° |
| HG | C2 | C5 | H15 | 62.9° | 73.2° |
| HG | C2 | C5 | H16 | 177.7° | 166.7° |
| C4 | N1 | S1 | HB2 | 120.6° | 180.0° |
| C4 | N1 | S1 | C6 | 178.9° | 65.0° |
| C4 | N1 | S1 | O2 | 61.5° | 178.5° |
| C4 | N1 | S1 | O3 | 57.4° | 48.6° |
| HB1 | C4 | N1 | S1 | 57.9° | 16.7° |
| HB1 | C4 | N1 | HB2 | 178.4° | 163.3° |
| N1 | S1 | C6 | O2 | 120.5° | 113.5° |
| N1 | S1 | C6 | O3 | 120.3° | 113.5° |
| N1 | S1 | O2 | O3 | 118.9° | 122.9° |
| N1 | S1 | C6 | C7 | 152.0° | 90.0° |
| N1 | S1 | C6 | C11 | 28.8° | 90.2° |
| HB2 | N1 | S1 | C6 | 60.5° | 115.0° |
| HB2 | N1 | S1 | O2 | 59.1° | 1.5° |
| HB2 | N1 | S1 | O3 | 178.0° | 131.4° |
| C6 | S1 | O2 | O3 | 120.6° | 123.0° |
| S1 | C6 | C7 | C11 | 179.2° | 179.8° |
| S1 | C6 | C7 | C8 | 179.7° | 180.0° |
| S1 | C6 | C7 | H7 | 0.3° | 0.0° |
| S1 | C6 | C11 | C10 | 179.8° | 179.8° |
| S1 | C6 | C11 | H10 | 0.2° | 0.2° |
| O2 | S1 | C6 | C7 | 87.5° | 23.6° |
| O2 | S1 | C6 | C11 | 91.7° | 156.2° |
| O3 | S1 | C6 | C7 | 31.7° | 156.5° |
| O3 | S1 | C6 | C11 | 149.1° | 23.3° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.0° | 0.0° |
| C6 | C7 | C8 | H8 | 179.9° | 180.0° |
| C7 | C6 | C11 | C10 | 0.6° | 0.4° |
| C7 | C6 | C11 | H10 | 179.4° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.6° | 0.0° |
| C7 | C8 | C9 | C12 | 179.8° | 180.0° |
| C8 | C7 | C6 | C11 | 0.5° | 0.2° |
| H7 | C7 | C8 | C9 | 179.9° | 180.0° |
| H7 | C7 | C8 | H8 | 0.1° | 0.0° |
| H7 | C7 | C6 | C11 | 179.5° | 179.8° |
| C8 | C9 | C10 | C12 | 179.2° | 180.0° |
| C8 | C9 | C10 | C11 | 0.5° | 0.2° |
| C8 | C9 | C10 | H9 | 179.5° | 180.0° |
| C8 | C9 | C12 | H11 | 89.6° | 90.0° |
| C8 | C9 | C12 | H12 | 150.4° | 150.0° |
| C8 | C9 | C12 | H13 | 30.4° | 30.0° |
| H8 | C8 | C9 | C10 | 179.4° | 180.0° |
| H8 | C8 | C9 | C12 | 0.2° | 0.0° |
| C9 | C10 | C11 | H9 | 180.0° | 179.8° |
| C9 | C10 | C11 | C6 | 0.1° | 0.4° |
| C9 | C10 | C11 | H10 | 179.9° | 180.0° |
| C10 | C9 | C12 | H11 | 89.6° | 90.0° |
| C10 | C9 | C12 | H12 | 30.4° | 30.0° |
| C10 | C9 | C12 | H13 | 150.4° | 150.0° |
| C12 | C9 | C10 | C11 | 179.7° | 179.8° |
| C12 | C9 | C10 | H9 | 0.3° | 0.0° |
| C9 | C12 | H11 | H12 | 120.0° | 120.0° |
| C9 | C12 | H11 | H13 | 120.0° | 120.0° |
| C9 | C12 | H12 | H13 | 120.0° | 120.0° |
| C10 | C11 | C6 | H10 | 180.0° | 179.6° |
| H9 | C10 | C11 | C6 | 179.9° | 179.8° |
| H9 | C10 | C11 | H10 | 0.1° | 0.2° |
| H11 | C12 | H12 | H13 | 120.0° | 120.1° |
| C5 | C13 | C14 | H17 | 180.0° | 180.0° |
| C13 | C5 | H15 | H16 | 119.0° | 120.0° |
| C5 | C13 | C14 | H18 | 180.0° | 0.0° |
| C5 | C13 | C14 | H19 | 0.0° | 180.0° |
| C14 | C13 | C5 | H15 | 31.4° | 5.0° |
| C14 | C13 | C5 | H16 | 150.7° | 115.0° |
| C13 | C14 | H18 | H19 | 180.0° | 180.0° |
| H15 | C5 | C13 | H17 | 148.7° | 175.0° |
| H16 | C5 | C13 | H17 | 29.3° | 64.9° |
| H17 | C13 | C14 | H18 | 0.0° | 179.9° |
| H17 | C13 | C14 | H19 | 180.0° | 0.0° |
