2D1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| O2 | S1 | doub | 1.42Å | 1.44Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | C4 | sing | 1.53Å | 1.51Å | |
| C7 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| S1 | O1 | doub | 1.42Å | 1.42Å | |
| S1 | N1 | sing | 1.66Å | 1.62Å | |
| S1 | C6 | sing | 1.76Å | 1.67Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C8 | C9 | sing | 1.39Å | 1.37Å | Aromatic |
| N1 | C5 | sing | 1.47Å | 1.44Å | |
| C6 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| N2 | C14 | doub | 1.29Å | 1.36Å | Aromatic |
| N2 | C12 | sing | 1.33Å | 1.36Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.52Å | |
| C9 | C12 | sing | 1.48Å | 1.40Å | |
| C9 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.43Å | Aromatic |
| C14 | S2 | sing | 1.71Å | 1.72Å | Aromatic |
| C12 | C13 | doub | 1.35Å | 1.42Å | Aromatic |
| C13 | S2 | sing | 1.76Å | 1.68Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C8 | H15 | sing | 1.08Å | 1.08Å | |
| C7 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 103.1° | 109.5° |
| C1 | C2 | C4 | 109.2° | 109.4° |
| C1 | C2 | H6 | 111.7° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.4° |
| O2 | S1 | O1 | 101.9° | 123.1° |
| O2 | S1 | N1 | 111.1° | 106.4° |
| O2 | S1 | C6 | 108.3° | 106.4° |
| C3 | C2 | C4 | 109.4° | 109.5° |
| C3 | C2 | H6 | 111.6° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | C3 | H8 | 109.4° | 109.5° |
| C2 | C3 | H9 | 109.5° | 109.5° |
| C2 | C4 | C5 | 117.6° | 109.5° |
| C2 | C4 | H4 | 107.4° | 109.5° |
| C2 | C4 | H5 | 107.4° | 109.5° |
| C4 | C2 | H6 | 111.5° | 109.5° |
| C8 | C7 | C6 | 120.0° | 120.2° |
| C7 | C8 | C9 | 122.2° | 119.9° |
| C7 | C8 | H15 | 118.9° | 120.1° |
| C8 | C7 | H16 | 120.0° | 119.9° |
| C7 | C6 | S1 | 122.4° | 119.9° |
| C7 | C6 | C11 | 116.7° | 120.2° |
| C6 | C7 | H16 | 120.0° | 119.9° |
| O1 | S1 | N1 | 120.5° | 106.4° |
| O1 | S1 | C6 | 105.1° | 106.4° |
| N1 | S1 | C6 | 109.1° | 107.2° |
| S1 | N1 | C5 | 128.2° | 120.0° |
| S1 | N1 | H1 | 104.6° | 120.1° |
| S1 | C6 | C11 | 120.9° | 119.9° |
| C4 | C5 | N1 | 110.8° | 109.5° |
| C4 | C5 | H2 | 109.1° | 109.5° |
| C4 | C5 | H3 | 109.2° | 109.5° |
| C5 | C4 | H4 | 107.4° | 109.4° |
| C5 | C4 | H5 | 107.4° | 109.5° |
| C8 | C9 | C12 | 119.0° | 120.1° |
| C8 | C9 | C10 | 120.2° | 119.7° |
| C9 | C8 | H15 | 118.9° | 120.0° |
| C5 | N1 | H1 | 104.6° | 119.9° |
| N1 | C5 | H2 | 109.2° | 109.5° |
| N1 | C5 | H3 | 109.2° | 109.5° |
| C6 | C11 | C10 | 124.1° | 120.1° |
| C6 | C11 | H13 | 118.0° | 119.9° |
| C14 | N2 | C12 | 113.9° | 117.1° |
| N2 | C14 | C15 | 128.5° | 124.7° |
| N2 | C14 | S2 | 109.0° | 110.5° |
| N2 | C12 | C9 | 119.9° | 123.0° |
| N2 | C12 | C13 | 114.6° | 114.1° |
| C15 | C14 | S2 | 122.4° | 124.7° |
| C14 | C15 | H17 | 109.5° | 109.4° |
| C14 | C15 | H18 | 109.5° | 109.5° |
| C14 | C15 | H19 | 109.4° | 109.5° |
| C12 | C9 | C10 | 120.8° | 120.1° |
| C9 | C12 | C13 | 125.5° | 122.9° |
| C9 | C10 | C11 | 116.9° | 119.9° |
| C9 | C10 | H14 | 121.6° | 120.1° |
| C10 | C11 | H13 | 117.9° | 120.0° |
| C11 | C10 | H14 | 121.6° | 120.0° |
| C14 | S2 | C13 | 94.8° | 90.4° |
| C12 | C13 | S2 | 107.5° | 107.9° |
| C12 | C13 | H20 | 126.3° | 126.1° |
| S2 | C13 | H20 | 126.2° | 126.1° |
| H2 | C5 | H3 | 109.4° | 109.4° |
| H4 | C4 | H5 | 109.5° | 109.4° |
| H7 | C3 | H8 | 109.5° | 109.4° |
| H7 | C3 | H9 | 109.5° | 109.5° |
| H8 | C3 | H9 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.4° | 109.5° |
| H10 | C1 | H12 | 109.5° | 109.4° |
| H11 | C1 | H12 | 109.5° | 109.4° |
| H17 | C15 | H18 | 109.4° | 109.4° |
| H17 | C15 | H19 | 109.5° | 109.5° |
| H18 | C15 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 116.1° | 119.9° |
| C1 | C2 | C3 | H6 | 120.0° | 120.0° |
| C1 | C2 | C4 | H6 | 123.9° | 120.0° |
| C1 | C2 | C4 | C5 | 114.7° | 175.0° |
| C1 | C2 | C4 | H4 | 6.5° | 65.0° |
| C1 | C2 | C4 | H5 | 124.2° | 55.0° |
| C1 | C2 | C3 | H7 | 180.0° | 60.0° |
| C1 | C2 | C3 | H8 | 60.0° | 180.0° |
| C1 | C2 | C3 | H9 | 60.0° | 60.0° |
| C2 | C1 | H10 | H11 | 120.0° | 120.1° |
| C2 | C1 | H10 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| O2 | S1 | C6 | C7 | 6.4° | 156.2° |
| O2 | S1 | O1 | N1 | 123.5° | 122.9° |
| O2 | S1 | O1 | C6 | 112.9° | 123.0° |
| O2 | S1 | N1 | C6 | 119.4° | 113.6° |
| O2 | S1 | N1 | C5 | 122.9° | 178.6° |
| O2 | S1 | C6 | C11 | 176.0° | 23.5° |
| O2 | S1 | N1 | H1 | 0.4° | 1.4° |
| C3 | C2 | C4 | H6 | 123.9° | 120.0° |
| C3 | C2 | C4 | C5 | 133.2° | 65.0° |
| C3 | C2 | C4 | H4 | 105.6° | 55.0° |
| C3 | C2 | C4 | H5 | 12.0° | 175.0° |
| C2 | C3 | H7 | H8 | 120.0° | 120.0° |
| C2 | C3 | H7 | H9 | 120.0° | 120.0° |
| C2 | C3 | H8 | H9 | 120.0° | 120.0° |
| C3 | C2 | C1 | H10 | 180.0° | 59.9° |
| C3 | C2 | C1 | H11 | 60.0° | 180.0° |
| C3 | C2 | C1 | H12 | 60.0° | 60.0° |
| C2 | C4 | C5 | H4 | 121.2° | 120.0° |
| C2 | C4 | C5 | H5 | 121.2° | 120.1° |
| C2 | C4 | C5 | N1 | 55.1° | 180.0° |
| C2 | C4 | C5 | H2 | 175.3° | 60.0° |
| C2 | C4 | C5 | H3 | 65.1° | 59.9° |
| C2 | C4 | H4 | H5 | 116.3° | 120.0° |
| C4 | C2 | C3 | H7 | 63.9° | 180.0° |
| C4 | C2 | C3 | H8 | 56.1° | 60.0° |
| C4 | C2 | C3 | H9 | 176.1° | 60.0° |
| C4 | C2 | C1 | H10 | 63.8° | 60.0° |
| C4 | C2 | C1 | H11 | 176.3° | 60.0° |
| C4 | C2 | C1 | H12 | 56.2° | 180.0° |
| C8 | C7 | C6 | H16 | 180.0° | 179.5° |
| C8 | C7 | C6 | S1 | 177.8° | 179.8° |
| C7 | C8 | C9 | H15 | 180.0° | 179.7° |
| C8 | C7 | C6 | C11 | 0.0° | 0.5° |
| C7 | C8 | C9 | C12 | 177.9° | 179.8° |
| C7 | C8 | C9 | C10 | 1.4° | 0.3° |
| C7 | C6 | S1 | O1 | 102.0° | 23.3° |
| C7 | C6 | S1 | N1 | 127.5° | 90.3° |
| C7 | C6 | S1 | C11 | 177.6° | 179.7° |
| C6 | C7 | C8 | C9 | 1.3° | 0.5° |
| C7 | C6 | C11 | C10 | 1.0° | 0.3° |
| C7 | C6 | C11 | H13 | 179.0° | 179.8° |
| C6 | C7 | C8 | H15 | 178.7° | 179.8° |
| O1 | S1 | N1 | C6 | 121.6° | 113.6° |
| O1 | S1 | N1 | C5 | 3.9° | 48.6° |
| O1 | S1 | C6 | C11 | 75.6° | 156.4° |
| O1 | S1 | N1 | H1 | 118.6° | 131.4° |
| S1 | N1 | C5 | C4 | 94.0° | 165.0° |
| S1 | N1 | C5 | H1 | 122.4° | 180.0° |
| N1 | S1 | C6 | C11 | 54.9° | 90.0° |
| S1 | N1 | C5 | H2 | 26.2° | 75.0° |
| S1 | N1 | C5 | H3 | 145.8° | 45.0° |
| C6 | S1 | N1 | C5 | 117.7° | 65.0° |
| S1 | C6 | C11 | C10 | 176.7° | 180.0° |
| C6 | S1 | N1 | H1 | 119.8° | 115.0° |
| S1 | C6 | C11 | H13 | 3.3° | 0.1° |
| S1 | C6 | C7 | H16 | 2.2° | 0.2° |
| C4 | C5 | N1 | H2 | 120.2° | 120.0° |
| C4 | C5 | N1 | H3 | 120.2° | 120.1° |
| C4 | C5 | N1 | H1 | 28.4° | 15.0° |
| C4 | C5 | H2 | H3 | 119.4° | 120.0° |
| C5 | C4 | H4 | H5 | 116.3° | 119.9° |
| C5 | C4 | C2 | H6 | 9.3° | 55.1° |
| C8 | C9 | C12 | N2 | 0.4° | 179.8° |
| C8 | C9 | C12 | C10 | 179.4° | 179.9° |
| C8 | C9 | C10 | C11 | 0.3° | 0.1° |
| C8 | C9 | C12 | C13 | 178.4° | 0.1° |
| C8 | C9 | C10 | H14 | 179.6° | 180.0° |
| C9 | C8 | C7 | H16 | 178.7° | 180.0° |
| N1 | C5 | H2 | H3 | 119.4° | 120.0° |
| N1 | C5 | C4 | H4 | 66.1° | 60.0° |
| N1 | C5 | C4 | H5 | 176.2° | 59.9° |
| C6 | C11 | C10 | C9 | 0.9° | 0.1° |
| C6 | C11 | C10 | H13 | 180.0° | 179.9° |
| C6 | C11 | C10 | H14 | 179.1° | 180.0° |
| C11 | C6 | C7 | H16 | 179.9° | 180.0° |
| N2 | C14 | C15 | S2 | 175.8° | 180.0° |
| C14 | N2 | C12 | C9 | 178.5° | 180.0° |
| C14 | N2 | C12 | C13 | 2.6° | 0.2° |
| N2 | C14 | S2 | C13 | 3.7° | 0.2° |
| N2 | C14 | C15 | H17 | 0.0° | 90.0° |
| N2 | C14 | C15 | H18 | 120.0° | 150.0° |
| N2 | C14 | C15 | H19 | 120.0° | 30.0° |
| C12 | N2 | C14 | C15 | 179.6° | 180.0° |
| N2 | C12 | C9 | C13 | 178.8° | 179.7° |
| N2 | C12 | C9 | C10 | 179.7° | 0.4° |
| C12 | N2 | C14 | S2 | 4.1° | 0.0° |
| N2 | C12 | C13 | S2 | 0.3° | 0.3° |
| N2 | C12 | C13 | H20 | 179.7° | 179.7° |
| C15 | C14 | S2 | C13 | 179.8° | 179.8° |
| C14 | C15 | H17 | H18 | 120.0° | 119.9° |
| C14 | C15 | H17 | H19 | 120.0° | 120.0° |
| C14 | C15 | H18 | H19 | 120.0° | 120.0° |
| C12 | C9 | C10 | C11 | 179.0° | 180.0° |
| C9 | C12 | C13 | S2 | 178.5° | 179.9° |
| C12 | C9 | C10 | H14 | 1.0° | 0.1° |
| C12 | C9 | C8 | H15 | 2.0° | 0.1° |
| C9 | C12 | C13 | H20 | 1.5° | 0.0° |
| C9 | C10 | C11 | H14 | 180.0° | 179.9° |
| C10 | C9 | C12 | C13 | 0.9° | 179.9° |
| C9 | C10 | C11 | H13 | 179.1° | 180.0° |
| C10 | C9 | C8 | H15 | 178.6° | 180.0° |
| C14 | S2 | C13 | C12 | 2.3° | 0.3° |
| S2 | C14 | C15 | H17 | 175.8° | 90.0° |
| S2 | C14 | C15 | H18 | 55.8° | 30.0° |
| S2 | C14 | C15 | H19 | 64.2° | 150.0° |
| C14 | S2 | C13 | H20 | 177.7° | 179.8° |
| C12 | C13 | S2 | H20 | 180.0° | 179.9° |
| H1 | N1 | C5 | H2 | 148.6° | 105.0° |
| H1 | N1 | C5 | H3 | 91.8° | 135.0° |
| H2 | C5 | C4 | H4 | 54.1° | 180.0° |
| H2 | C5 | C4 | H5 | 63.5° | 60.1° |
| H3 | C5 | C4 | H4 | 173.7° | 60.1° |
| H3 | C5 | C4 | H5 | 56.0° | 180.0° |
| H4 | C4 | C2 | H6 | 130.4° | 175.0° |
| H5 | C4 | C2 | H6 | 111.9° | 65.0° |
| H6 | C2 | C3 | H7 | 60.0° | 60.0° |
| H6 | C2 | C3 | H8 | 180.0° | 60.0° |
| H6 | C2 | C3 | H9 | 60.0° | 180.0° |
| H6 | C2 | C1 | H10 | 60.1° | 180.0° |
| H6 | C2 | C1 | H11 | 59.9° | 60.0° |
| H6 | C2 | C1 | H12 | 179.9° | 60.0° |
| H7 | C3 | H8 | H9 | 120.0° | 120.0° |
| H10 | C1 | H11 | H12 | 120.0° | 119.9° |
| H13 | C11 | C10 | H14 | 0.9° | 0.1° |
| H15 | C8 | C7 | H16 | 1.3° | 0.2° |
| H17 | C15 | H18 | H19 | 120.0° | 120.0° |
