A1B2O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.81Å | |
| S | C1 | sing | 1.76Å | 1.77Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | N | sing | 1.40Å | 1.44Å | |
| C7 | N | sing | 1.46Å | 1.46Å | |
| N | C8 | sing | 1.35Å | 1.38Å | |
| O | C8 | doub | 1.22Å | 1.23Å | |
| C8 | N1 | sing | 1.35Å | 1.37Å | |
| N1 | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.55Å | 1.53Å | |
| C10 | C11 | sing | 1.55Å | 1.54Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| N2 | C12 | sing | 1.35Å | 1.33Å | |
| C12 | O1 | doub | 1.21Å | 1.23Å | |
| C13 | C11 | sing | 1.54Å | 1.54Å | |
| N1 | C13 | sing | 1.47Å | 1.47Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C11 | H | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | 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 | 103.5° | 103.0° |
| S | C | H2 | 109.5° | 109.5° |
| S | C | H1 | 109.4° | 109.4° |
| S | C | H3 | 109.5° | 109.5° |
| S | C1 | C2 | 123.6° | 120.1° |
| S | C1 | C6 | 116.3° | 120.1° |
| C1 | C2 | C3 | 119.6° | 119.9° |
| C2 | C1 | C6 | 120.1° | 119.8° |
| C1 | C2 | H4 | 120.2° | 120.0° |
| C2 | C3 | C4 | 120.5° | 120.2° |
| C2 | C3 | H5 | 119.8° | 119.8° |
| C3 | C2 | H4 | 120.2° | 120.0° |
| C3 | C4 | C5 | 120.5° | 120.2° |
| C3 | C4 | H6 | 119.8° | 119.9° |
| C4 | C3 | H5 | 119.7° | 119.9° |
| C4 | C5 | C6 | 119.4° | 120.0° |
| C5 | C4 | H6 | 119.8° | 119.9° |
| C4 | C5 | H7 | 120.3° | 120.0° |
| C5 | C6 | C1 | 119.9° | 119.8° |
| C5 | C6 | N | 118.7° | 120.1° |
| C6 | C5 | H7 | 120.3° | 120.0° |
| C1 | C6 | N | 121.4° | 120.1° |
| C6 | N | C7 | 116.7° | 120.0° |
| C6 | N | C8 | 122.7° | 120.0° |
| C7 | N | C8 | 119.1° | 120.0° |
| N | C7 | H9 | 109.5° | 109.5° |
| N | C7 | H8 | 109.5° | 109.5° |
| N | C7 | H10 | 109.5° | 109.5° |
| N | C8 | O | 120.6° | 120.0° |
| N | C8 | N1 | 118.4° | 120.0° |
| O | C8 | N1 | 121.0° | 120.0° |
| C8 | N1 | C9 | 119.0° | 125.7° |
| C8 | N1 | C13 | 127.0° | 125.7° |
| N1 | C9 | C10 | 103.1° | 104.8° |
| C9 | N1 | C13 | 111.9° | 108.7° |
| N1 | C9 | H11 | 111.1° | 110.4° |
| N1 | C9 | H12 | 111.0° | 110.4° |
| C9 | C10 | C11 | 103.1° | 101.6° |
| C9 | C10 | H13 | 111.0° | 111.0° |
| C9 | C10 | H14 | 111.0° | 111.0° |
| C10 | C9 | H11 | 111.0° | 110.4° |
| C10 | C9 | H12 | 111.0° | 110.4° |
| C10 | C11 | C12 | 114.4° | 110.7° |
| C10 | C11 | C13 | 101.9° | 102.9° |
| C11 | C10 | H13 | 111.0° | 111.0° |
| C11 | C10 | H14 | 111.0° | 111.0° |
| C10 | C11 | H | 109.5° | 110.7° |
| C11 | C12 | N2 | 116.0° | 120.0° |
| C11 | C12 | O1 | 120.9° | 120.0° |
| C12 | C11 | C13 | 111.6° | 110.7° |
| C12 | C11 | H | 109.8° | 110.8° |
| N2 | C12 | O1 | 123.0° | 120.0° |
| C12 | N2 | H16 | 120.0° | 120.0° |
| C12 | N2 | H15 | 120.0° | 120.0° |
| C11 | C13 | N1 | 103.8° | 107.3° |
| C11 | C13 | H17 | 110.9° | 109.9° |
| C11 | C13 | H18 | 110.9° | 109.9° |
| C13 | C11 | H | 109.5° | 110.7° |
| N1 | C13 | H17 | 110.9° | 109.9° |
| N1 | C13 | H18 | 110.9° | 109.8° |
| H9 | C7 | H8 | 109.5° | 109.4° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H8 | C7 | H10 | 109.4° | 109.4° |
| H13 | C10 | H14 | 109.5° | 110.9° |
| H17 | C13 | H18 | 109.5° | 110.0° |
| H16 | N2 | H15 | 120.0° | 120.0° |
| H11 | C9 | H12 | 109.5° | 110.4° |
| H2 | C | H1 | 109.5° | 109.4° |
| H2 | C | H3 | 109.5° | 109.5° |
| H1 | C | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | C2 | 5.9° | 0.0° |
| C | S | C1 | C6 | 172.5° | 179.8° |
| S | C | H2 | H1 | 120.0° | 119.9° |
| S | C | H2 | H3 | 120.0° | 120.0° |
| S | C | H1 | H3 | 120.0° | 120.0° |
| S | C1 | C2 | C6 | 178.4° | 179.8° |
| S | C1 | C2 | C3 | 179.4° | 179.9° |
| S | C1 | C6 | C5 | 179.5° | 179.8° |
| S | C1 | C6 | N | 1.2° | 0.2° |
| C1 | S | C | H2 | 180.0° | 60.0° |
| C1 | S | C | H1 | 60.0° | 59.9° |
| C1 | S | C | H3 | 60.0° | 180.0° |
| S | C1 | C2 | H4 | 0.6° | 0.2° |
| C1 | C2 | C3 | H4 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.5° | 0.5° |
| C2 | C1 | C6 | C5 | 2.0° | 0.0° |
| C2 | C1 | C6 | N | 179.7° | 180.0° |
| C1 | C2 | C3 | H5 | 179.5° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 1.1° | 0.5° |
| C3 | C2 | C1 | C6 | 1.0° | 0.2° |
| C2 | C3 | C4 | H6 | 178.9° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C3 | C4 | C5 | H7 | 179.9° | 179.8° |
| C4 | C3 | C2 | H4 | 179.5° | 179.8° |
| C4 | C5 | C6 | H7 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 1.5° | 0.0° |
| C4 | C5 | C6 | N | 179.8° | 180.0° |
| C5 | C4 | C3 | H5 | 178.9° | 180.0° |
| C5 | C6 | C1 | N | 178.2° | 180.0° |
| C5 | C6 | N | C7 | 58.0° | 90.0° |
| C5 | C6 | N | C8 | 107.6° | 90.0° |
| C6 | C5 | C4 | H6 | 179.9° | 180.0° |
| C1 | C6 | N | C7 | 123.7° | 90.0° |
| C1 | C6 | N | C8 | 70.7° | 90.0° |
| C1 | C6 | C5 | H7 | 178.5° | 179.9° |
| C6 | C1 | C2 | H4 | 179.0° | 180.0° |
| C6 | N | C7 | C8 | 166.1° | 180.0° |
| C6 | N | C8 | O | 25.7° | 175.8° |
| C6 | N | C8 | N1 | 155.3° | 4.3° |
| N | C6 | C5 | H7 | 0.3° | 0.1° |
| C6 | N | C7 | H9 | 180.0° | 95.1° |
| C6 | N | C7 | H8 | 60.0° | 145.0° |
| C6 | N | C7 | H10 | 60.0° | 25.0° |
| C7 | N | C8 | O | 139.6° | 4.3° |
| C7 | N | C8 | N1 | 39.4° | 175.7° |
| N | C7 | H9 | H8 | 120.0° | 120.0° |
| N | C7 | H9 | H10 | 120.0° | 120.0° |
| N | C7 | H8 | H10 | 120.0° | 120.0° |
| N | C8 | O | N1 | 178.9° | 179.9° |
| N | C8 | N1 | C9 | 179.6° | 175.1° |
| N | C8 | N1 | C13 | 18.3° | 4.7° |
| C8 | N | C7 | H9 | 13.9° | 84.9° |
| C8 | N | C7 | H8 | 133.9° | 35.0° |
| C8 | N | C7 | H10 | 106.2° | 155.0° |
| O | C8 | N1 | C9 | 0.6° | 4.8° |
| O | C8 | N1 | C13 | 162.8° | 175.4° |
| C8 | N1 | C9 | C13 | 164.7° | 179.8° |
| C8 | N1 | C9 | C10 | 178.7° | 155.6° |
| C8 | N1 | C13 | C11 | 151.9° | 178.7° |
| C8 | N1 | C13 | H17 | 89.1° | 61.9° |
| C8 | N1 | C13 | H18 | 32.8° | 59.3° |
| C8 | N1 | C9 | H11 | 62.3° | 36.8° |
| C8 | N1 | C9 | H12 | 59.8° | 85.5° |
| N1 | C9 | C10 | H11 | 119.0° | 118.9° |
| N1 | C9 | C10 | H12 | 119.0° | 118.8° |
| N1 | C9 | C10 | C11 | 33.6° | 37.0° |
| C9 | N1 | C13 | C11 | 11.3° | 1.1° |
| N1 | C9 | C10 | H13 | 85.4° | 155.0° |
| N1 | C9 | C10 | H14 | 152.5° | 81.1° |
| C9 | N1 | C13 | H17 | 107.8° | 118.4° |
| C9 | N1 | C13 | H18 | 130.4° | 120.5° |
| N1 | C9 | H11 | H12 | 123.0° | 122.3° |
| C9 | C10 | C11 | H13 | 118.9° | 118.1° |
| C9 | C10 | C11 | H14 | 119.0° | 118.1° |
| C9 | C10 | C11 | C12 | 160.9° | 153.8° |
| C9 | C10 | C11 | C13 | 40.4° | 35.5° |
| C10 | C9 | N1 | C13 | 14.0° | 24.1° |
| C9 | C10 | H13 | H14 | 123.0° | 123.9° |
| C9 | C10 | C11 | H | 75.5° | 82.9° |
| C10 | C9 | H11 | H12 | 123.0° | 122.3° |
| C10 | C11 | C12 | C13 | 114.9° | 113.5° |
| C10 | C11 | C12 | H | 123.5° | 123.2° |
| C10 | C11 | C12 | N2 | 127.2° | 61.5° |
| C10 | C11 | C12 | O1 | 56.5° | 118.6° |
| C10 | C11 | C13 | H | 115.8° | 118.3° |
| C10 | C11 | C13 | N1 | 31.6° | 22.2° |
| C11 | C10 | H13 | H14 | 123.0° | 123.9° |
| C10 | C11 | C13 | H17 | 87.5° | 141.6° |
| C10 | C11 | C13 | H18 | 150.6° | 97.2° |
| C11 | C10 | C9 | H11 | 152.6° | 155.9° |
| C11 | C10 | C9 | H12 | 85.4° | 81.8° |
| C11 | C12 | N2 | O1 | 176.2° | 179.9° |
| C12 | C11 | C13 | H | 121.7° | 123.3° |
| C12 | C11 | C13 | N1 | 154.0° | 140.5° |
| C12 | C11 | C10 | H13 | 42.0° | 88.1° |
| C12 | C11 | C10 | H14 | 80.1° | 35.7° |
| C12 | C11 | C13 | H17 | 34.9° | 100.0° |
| C12 | C11 | C13 | H18 | 86.9° | 21.1° |
| C11 | C12 | N2 | H16 | 176.2° | 180.0° |
| C11 | C12 | N2 | H15 | 3.8° | 0.1° |
| N2 | C12 | C11 | C13 | 117.9° | 175.0° |
| C12 | N2 | H16 | H15 | 180.0° | 179.9° |
| N2 | C12 | C11 | H | 3.7° | 61.7° |
| O1 | C12 | C11 | C13 | 58.4° | 5.0° |
| O1 | C12 | N2 | H16 | 0.0° | 0.1° |
| O1 | C12 | N2 | H15 | 180.0° | 180.0° |
| O1 | C12 | C11 | H | 180.0° | 118.2° |
| C11 | C13 | N1 | H17 | 119.1° | 119.4° |
| C11 | C13 | N1 | H18 | 119.1° | 119.4° |
| C13 | C11 | C10 | H13 | 78.5° | 153.5° |
| C13 | C11 | C10 | H14 | 159.4° | 82.6° |
| C11 | C13 | H17 | H18 | 122.7° | 121.1° |
| N1 | C13 | H17 | H18 | 122.6° | 121.1° |
| N1 | C13 | C11 | H | 84.3° | 96.2° |
| C13 | N1 | C9 | H11 | 133.0° | 143.0° |
| C13 | N1 | C9 | H12 | 104.9° | 94.7° |
| H6 | C4 | C5 | H7 | 0.1° | 0.1° |
| H6 | C4 | C3 | H5 | 1.1° | 0.3° |
| H9 | C7 | H8 | H10 | 120.0° | 120.0° |
| H13 | C10 | C11 | H | 165.6° | 35.2° |
| H13 | C10 | C9 | H11 | 33.6° | 86.1° |
| H13 | C10 | C9 | H12 | 155.6° | 36.2° |
| H14 | C10 | C11 | H | 43.5° | 159.0° |
| H14 | C10 | C9 | H11 | 88.5° | 37.8° |
| H14 | C10 | C9 | H12 | 33.6° | 160.1° |
| H17 | C13 | C11 | H | 156.6° | 23.3° |
| H18 | C13 | C11 | H | 34.8° | 144.5° |
| H2 | C | H1 | H3 | 120.0° | 120.1° |
| H5 | C3 | C2 | H4 | 0.5° | 0.3° |
