A1B3A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.79Å | |
| S | C1 | sing | 1.76Å | 1.77Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| O | C8 | doub | 1.21Å | 1.21Å | |
| C8 | N | sing | 1.35Å | 1.35Å | |
| N | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | S1 | sing | 1.81Å | 1.78Å | |
| N1 | S1 | sing | 1.66Å | 1.59Å | |
| O1 | S1 | doub | 1.42Å | 1.44Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| N | C13 | sing | 1.47Å | 1.47Å | |
| N1 | H16 | sing | 0.97Å | 1.00Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | S | C1 | 104.3° | 103.0° |
| S | C | H2 | 109.5° | 109.5° |
| S | C | H1 | 109.5° | 109.5° |
| S | C | H3 | 109.5° | 109.5° |
| S | C1 | C2 | 122.6° | 120.1° |
| S | C1 | C6 | 117.3° | 120.0° |
| C1 | C2 | C3 | 119.8° | 119.9° |
| C2 | C1 | C6 | 120.1° | 119.9° |
| C1 | C2 | H4 | 120.1° | 120.1° |
| C2 | C3 | C4 | 120.4° | 120.0° |
| C2 | C3 | H5 | 119.8° | 120.0° |
| C3 | C2 | H4 | 120.1° | 120.0° |
| C3 | C4 | C5 | 120.0° | 120.2° |
| C3 | C4 | H6 | 120.0° | 119.9° |
| C4 | C3 | H5 | 119.8° | 120.0° |
| C4 | C5 | C6 | 121.2° | 120.1° |
| C5 | C4 | H6 | 120.0° | 120.0° |
| C4 | C5 | H7 | 119.4° | 119.9° |
| C5 | C6 | C1 | 118.3° | 119.9° |
| C5 | C6 | C7 | 118.3° | 120.1° |
| C6 | C5 | H7 | 119.4° | 120.0° |
| C1 | C6 | C7 | 122.7° | 120.1° |
| C6 | C7 | C8 | 113.8° | 109.4° |
| C6 | C7 | H8 | 108.4° | 109.5° |
| C6 | C7 | H9 | 108.4° | 109.5° |
| C7 | C8 | O | 121.7° | 120.0° |
| C7 | C8 | N | 116.3° | 120.0° |
| C8 | C7 | H8 | 108.4° | 109.5° |
| C8 | C7 | H9 | 108.4° | 109.4° |
| O | C8 | N | 121.9° | 120.0° |
| C8 | N | C9 | 123.3° | 120.6° |
| C8 | N | C13 | 120.9° | 120.7° |
| N | C9 | C10 | 111.0° | 108.8° |
| C9 | N | C13 | 115.7° | 118.7° |
| N | C9 | H10 | 109.1° | 109.6° |
| N | C9 | H11 | 109.1° | 109.7° |
| C9 | C10 | C11 | 110.0° | 109.3° |
| C9 | C10 | H12 | 109.3° | 109.5° |
| C9 | C10 | H13 | 109.4° | 109.5° |
| C10 | C9 | H10 | 109.1° | 109.6° |
| C10 | C9 | H11 | 109.1° | 109.6° |
| C10 | C11 | C12 | 109.8° | 109.6° |
| C11 | C10 | H12 | 109.4° | 109.5° |
| C11 | C10 | H13 | 109.4° | 109.5° |
| C10 | C11 | H14 | 109.4° | 109.5° |
| C10 | C11 | H15 | 109.4° | 109.5° |
| C11 | C12 | S1 | 111.5° | 109.5° |
| C11 | C12 | C13 | 108.6° | 109.3° |
| C11 | C12 | H | 108.0° | 109.5° |
| C12 | C11 | H14 | 109.4° | 109.4° |
| C12 | C11 | H15 | 109.4° | 109.5° |
| C12 | S1 | N1 | 105.5° | 104.5° |
| C12 | S1 | O1 | 106.9° | 110.5° |
| C12 | S1 | O2 | 106.8° | 110.5° |
| S1 | C12 | C13 | 115.0° | 109.5° |
| S1 | C12 | H | 105.4° | 109.5° |
| N1 | S1 | O1 | 108.5° | 104.3° |
| N1 | S1 | O2 | 107.8° | 104.3° |
| S1 | N1 | H16 | 109.5° | 119.9° |
| S1 | N1 | H17 | 109.5° | 120.0° |
| O1 | S1 | O2 | 120.3° | 121.0° |
| C12 | C13 | N | 110.4° | 108.8° |
| C12 | C13 | H18 | 109.2° | 109.6° |
| C12 | C13 | H19 | 109.2° | 109.6° |
| C13 | C12 | H | 108.1° | 109.5° |
| N | C13 | H18 | 109.3° | 109.6° |
| N | C13 | H19 | 109.2° | 109.7° |
| H16 | N1 | H17 | 109.5° | 120.1° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H12 | C10 | H13 | 109.5° | 109.6° |
| H18 | C13 | H19 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.4° |
| H10 | C9 | H11 | 109.4° | 109.6° |
| H2 | C | H1 | 109.4° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H1 | C | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | C2 | 3.4° | 0.0° |
| C | S | C1 | C6 | 176.2° | 179.7° |
| S | C | H2 | H1 | 120.0° | 120.0° |
| S | C | H2 | H3 | 120.0° | 120.0° |
| S | C | H1 | H3 | 120.0° | 120.0° |
| S | C1 | C2 | C6 | 179.6° | 179.7° |
| S | C1 | C2 | C3 | 178.9° | 180.0° |
| S | C1 | C6 | C5 | 177.6° | 179.8° |
| S | C1 | C6 | C7 | 11.7° | 0.4° |
| C1 | S | C | H2 | 180.0° | 180.0° |
| C1 | S | C | H1 | 60.0° | 60.0° |
| C1 | S | C | H3 | 60.0° | 60.0° |
| S | C1 | C2 | H4 | 1.1° | 0.2° |
| C1 | C2 | C3 | H4 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 2.9° | 0.5° |
| C2 | C1 | C6 | C5 | 2.8° | 0.1° |
| C2 | C1 | C6 | C7 | 167.9° | 179.9° |
| C1 | C2 | C3 | H5 | 177.2° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 1.5° | 0.6° |
| C3 | C2 | C1 | C6 | 0.7° | 0.3° |
| C2 | C3 | C4 | H6 | 178.5° | 179.8° |
| C3 | C4 | C5 | H6 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 2.1° | 0.4° |
| C3 | C4 | C5 | H7 | 177.9° | 179.8° |
| C4 | C3 | C2 | H4 | 177.1° | 179.7° |
| C4 | C5 | C6 | H7 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 4.2° | 0.1° |
| C4 | C5 | C6 | C7 | 166.9° | 180.0° |
| C5 | C4 | C3 | H5 | 178.5° | 179.9° |
| C5 | C6 | C1 | C7 | 170.6° | 179.9° |
| C5 | C6 | C7 | C8 | 114.3° | 95.1° |
| C6 | C5 | C4 | H6 | 177.9° | 180.0° |
| C5 | C6 | C7 | H8 | 6.3° | 24.9° |
| C5 | C6 | C7 | H9 | 125.1° | 145.0° |
| C1 | C6 | C7 | C8 | 75.1° | 85.1° |
| C1 | C6 | C5 | H7 | 175.8° | 180.0° |
| C1 | C6 | C7 | H8 | 164.3° | 155.0° |
| C1 | C6 | C7 | H9 | 45.5° | 34.9° |
| C6 | C1 | C2 | H4 | 179.3° | 179.9° |
| C6 | C7 | C8 | H8 | 120.6° | 120.0° |
| C6 | C7 | C8 | H9 | 120.6° | 120.0° |
| C6 | C7 | C8 | O | 17.5° | 0.0° |
| C6 | C7 | C8 | N | 167.2° | 180.0° |
| C7 | C6 | C5 | H7 | 13.1° | 0.2° |
| C6 | C7 | H8 | H9 | 118.0° | 120.1° |
| C7 | C8 | O | N | 175.0° | 180.0° |
| C7 | C8 | N | C9 | 1.0° | 0.0° |
| C7 | C8 | N | C13 | 178.1° | 180.0° |
| C8 | C7 | H8 | H9 | 118.0° | 120.0° |
| O | C8 | N | C9 | 176.3° | 180.0° |
| O | C8 | N | C13 | 2.8° | 0.0° |
| O | C8 | C7 | H8 | 103.1° | 120.0° |
| O | C8 | C7 | H9 | 138.1° | 120.0° |
| C8 | N | C9 | C13 | 179.1° | 180.0° |
| C8 | N | C9 | C10 | 128.2° | 126.4° |
| C8 | N | C13 | C12 | 126.3° | 126.4° |
| N | C8 | C7 | H8 | 72.2° | 60.0° |
| N | C8 | C7 | H9 | 46.6° | 60.0° |
| C8 | N | C13 | H18 | 113.6° | 113.8° |
| C8 | N | C13 | H19 | 6.1° | 6.5° |
| C8 | N | C9 | H10 | 111.6° | 6.6° |
| C8 | N | C9 | H11 | 7.9° | 113.7° |
| N | C9 | C10 | H10 | 120.2° | 119.8° |
| N | C9 | C10 | H11 | 120.2° | 119.9° |
| N | C9 | C10 | C11 | 53.3° | 54.6° |
| C9 | N | C13 | C12 | 54.6° | 53.6° |
| N | C9 | C10 | H12 | 173.4° | 65.3° |
| N | C9 | C10 | H13 | 66.8° | 174.6° |
| C9 | N | C13 | H18 | 65.5° | 66.2° |
| C9 | N | C13 | H19 | 174.7° | 173.5° |
| N | C9 | H10 | H11 | 119.3° | 120.4° |
| C9 | C10 | C11 | H12 | 120.1° | 119.9° |
| C9 | C10 | C11 | H13 | 120.1° | 120.0° |
| C9 | C10 | C11 | C12 | 58.8° | 61.3° |
| C10 | C9 | N | C13 | 52.7° | 53.6° |
| C9 | C10 | H12 | H13 | 119.8° | 120.1° |
| C9 | C10 | C11 | H14 | 61.2° | 58.7° |
| C9 | C10 | C11 | H15 | 178.9° | 178.6° |
| C10 | C9 | H10 | H11 | 119.3° | 120.3° |
| C10 | C11 | C12 | H14 | 120.0° | 120.0° |
| C10 | C11 | C12 | H15 | 120.1° | 120.1° |
| C10 | C11 | C12 | S1 | 172.1° | 178.7° |
| C10 | C11 | C12 | C13 | 60.2° | 61.3° |
| C11 | C10 | H12 | H13 | 119.8° | 120.1° |
| C10 | C11 | C12 | H | 56.7° | 58.6° |
| C10 | C11 | H14 | H15 | 119.9° | 120.0° |
| C11 | C10 | C9 | H10 | 66.9° | 174.4° |
| C11 | C10 | C9 | H11 | 173.6° | 65.3° |
| C11 | C12 | S1 | C13 | 124.1° | 119.9° |
| C11 | C12 | S1 | H | 117.0° | 120.1° |
| C11 | C12 | S1 | N1 | 162.9° | 174.9° |
| C11 | C12 | S1 | O1 | 81.7° | 63.2° |
| C11 | C12 | S1 | O2 | 48.4° | 73.5° |
| C11 | C12 | C13 | H | 116.9° | 120.0° |
| C11 | C12 | C13 | N | 56.8° | 54.6° |
| C12 | C11 | C10 | H12 | 178.9° | 58.6° |
| C12 | C11 | C10 | H13 | 61.3° | 178.7° |
| C11 | C12 | C13 | H18 | 63.3° | 65.2° |
| C11 | C12 | C13 | H19 | 176.9° | 174.6° |
| C12 | C11 | H14 | H15 | 119.8° | 119.9° |
| C12 | S1 | N1 | O1 | 114.3° | 116.1° |
| C12 | S1 | N1 | O2 | 113.9° | 116.0° |
| C12 | S1 | O1 | O2 | 121.9° | 131.4° |
| S1 | C12 | C13 | H | 117.4° | 120.0° |
| S1 | C12 | C13 | N | 177.5° | 174.6° |
| C12 | S1 | N1 | H16 | 180.0° | 120.0° |
| C12 | S1 | N1 | H17 | 60.0° | 59.7° |
| S1 | C12 | C13 | H18 | 62.3° | 54.8° |
| S1 | C12 | C13 | H19 | 57.4° | 65.4° |
| S1 | C12 | C11 | H14 | 67.8° | 61.3° |
| S1 | C12 | C11 | H15 | 52.1° | 58.6° |
| N1 | S1 | O1 | O2 | 124.7° | 116.8° |
| N1 | S1 | C12 | C13 | 73.0° | 55.0° |
| S1 | N1 | H16 | H17 | 120.0° | 179.7° |
| N1 | S1 | C12 | H | 45.9° | 65.0° |
| O1 | S1 | C12 | C13 | 42.4° | 56.7° |
| O1 | S1 | N1 | H16 | 65.7° | 123.9° |
| O1 | S1 | N1 | H17 | 174.3° | 56.4° |
| O1 | S1 | C12 | H | 161.3° | 176.7° |
| O2 | S1 | C12 | C13 | 172.5° | 166.6° |
| O2 | S1 | N1 | H16 | 66.2° | 4.0° |
| O2 | S1 | N1 | H17 | 53.9° | 175.8° |
| O2 | S1 | C12 | H | 68.6° | 46.6° |
| C12 | C13 | N | H18 | 120.1° | 119.8° |
| C12 | C13 | N | H19 | 120.1° | 119.9° |
| C12 | C13 | H18 | H19 | 119.6° | 120.3° |
| C13 | C12 | C11 | H14 | 59.8° | 58.7° |
| C13 | C12 | C11 | H15 | 179.7° | 178.6° |
| N | C13 | H18 | H19 | 119.6° | 120.4° |
| N | C13 | C12 | H | 60.1° | 65.4° |
| C13 | N | C9 | H10 | 67.5° | 173.4° |
| C13 | N | C9 | H11 | 173.0° | 66.2° |
| H6 | C4 | C5 | H7 | 2.1° | 0.1° |
| H6 | C4 | C3 | H5 | 1.5° | 0.3° |
| H12 | C10 | C11 | H14 | 58.8° | 178.6° |
| H12 | C10 | C11 | H15 | 61.1° | 61.5° |
| H12 | C10 | C9 | H10 | 53.2° | 54.5° |
| H12 | C10 | C9 | H11 | 66.3° | 174.8° |
| H13 | C10 | C11 | H14 | 178.7° | 61.3° |
| H13 | C10 | C11 | H15 | 58.8° | 58.6° |
| H13 | C10 | C9 | H10 | 173.0° | 65.7° |
| H13 | C10 | C9 | H11 | 53.5° | 54.7° |
| H18 | C13 | C12 | H | 179.7° | 174.9° |
| H19 | C13 | C12 | H | 60.0° | 54.6° |
| H | C12 | C11 | H14 | 176.8° | 178.6° |
| H | C12 | C11 | H15 | 63.3° | 61.5° |
| H2 | C | H1 | H3 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 2.8° | 0.2° |
