A1B2Y
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 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | N | sing | 1.47Å | 1.47Å | |
| N | C7 | sing | 1.46Å | 1.47Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C9 | C8 | sing | 1.51Å | 1.52Å | |
| N1 | C9 | sing | 1.35Å | 1.33Å | |
| O | C9 | doub | 1.21Å | 1.24Å | |
| C8 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.50Å | 1.50Å | |
| N | C12 | sing | 1.33Å | 1.35Å | |
| C12 | O1 | doub | 1.21Å | 1.23Å | |
| C13 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | S | C1 | 103.9° | 103.0° |
| S | C | H2 | 109.5° | 109.4° |
| S | C | H1 | 109.5° | 109.5° |
| S | C | H3 | 109.5° | 109.4° |
| S | C1 | C2 | 119.3° | 120.1° |
| S | C1 | C13 | 120.9° | 120.1° |
| C1 | C2 | C3 | 119.8° | 119.9° |
| C2 | C1 | C13 | 119.8° | 119.8° |
| C1 | C2 | H4 | 120.1° | 120.0° |
| C2 | C3 | C4 | 120.2° | 120.1° |
| C2 | C3 | H5 | 119.9° | 120.0° |
| C3 | C2 | H4 | 120.1° | 120.0° |
| C3 | C4 | C5 | 120.7° | 120.1° |
| C3 | C4 | H6 | 119.6° | 119.9° |
| C4 | C3 | H5 | 119.9° | 119.9° |
| C4 | C5 | C6 | 121.4° | 120.0° |
| C4 | C5 | C13 | 118.8° | 120.1° |
| C5 | C4 | H6 | 119.7° | 119.9° |
| C5 | C6 | N | 114.6° | 109.5° |
| C6 | C5 | C13 | 119.8° | 120.0° |
| C5 | C6 | H8 | 108.2° | 109.5° |
| C5 | C6 | H7 | 108.2° | 109.5° |
| C6 | N | C7 | 113.2° | 118.0° |
| C6 | N | C12 | 119.8° | 117.9° |
| N | C6 | H8 | 108.2° | 109.4° |
| N | C6 | H7 | 108.2° | 109.5° |
| N | C7 | C8 | 112.1° | 110.5° |
| C7 | N | C12 | 126.7° | 124.1° |
| N | C7 | H10 | 108.8° | 109.3° |
| N | C7 | H9 | 108.8° | 109.1° |
| C7 | C8 | C9 | 110.5° | 109.6° |
| C7 | C8 | C10 | 107.8° | 108.6° |
| C8 | C7 | H10 | 108.8° | 109.3° |
| C8 | C7 | H9 | 108.8° | 109.3° |
| C7 | C8 | H | 109.1° | 109.6° |
| C8 | C9 | N1 | 116.1° | 120.0° |
| C8 | C9 | O | 121.0° | 120.0° |
| C9 | C8 | C10 | 110.8° | 109.6° |
| C9 | C8 | H | 109.4° | 109.8° |
| N1 | C9 | O | 122.9° | 120.0° |
| C9 | N1 | H12 | 120.0° | 120.0° |
| C9 | N1 | H11 | 120.0° | 120.0° |
| C8 | C10 | C11 | 110.6° | 108.4° |
| C10 | C8 | H | 109.2° | 109.6° |
| C8 | C10 | H14 | 109.2° | 109.7° |
| C8 | C10 | H13 | 109.2° | 109.7° |
| C10 | C11 | C12 | 114.6° | 109.9° |
| C11 | C10 | H14 | 109.2° | 109.6° |
| C11 | C10 | H13 | 109.2° | 109.7° |
| C10 | C11 | H16 | 108.2° | 109.4° |
| C10 | C11 | H15 | 108.2° | 109.4° |
| C11 | C12 | N | 118.0° | 123.5° |
| C11 | C12 | O1 | 119.8° | 118.2° |
| C12 | C11 | H16 | 108.1° | 109.4° |
| C12 | C11 | H15 | 108.2° | 109.4° |
| N | C12 | O1 | 122.1° | 118.3° |
| C5 | C13 | C1 | 120.7° | 119.9° |
| C5 | C13 | H17 | 119.7° | 120.0° |
| C1 | C13 | H17 | 119.7° | 120.1° |
| H12 | N1 | H11 | 120.0° | 120.0° |
| H8 | C6 | H7 | 109.5° | 109.5° |
| H10 | C7 | H9 | 109.5° | 109.3° |
| H14 | C10 | H13 | 109.5° | 109.7° |
| H16 | C11 | H15 | 109.5° | 109.4° |
| H2 | C | H1 | 109.5° | 109.5° |
| H2 | C | H3 | 109.4° | 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 | 173.4° | 0.0° |
| C | S | C1 | C13 | 7.3° | 179.2° |
| S | C | H2 | H1 | 120.0° | 120.0° |
| S | C | H2 | H3 | 120.0° | 119.9° |
| S | C | H1 | H3 | 120.0° | 120.0° |
| S | C1 | C2 | C13 | 179.2° | 179.2° |
| S | C1 | C2 | C3 | 178.5° | 180.0° |
| S | C1 | C13 | C5 | 178.7° | 179.8° |
| S | C1 | C13 | H17 | 1.4° | 0.3° |
| S | C1 | C2 | H4 | 1.6° | 0.5° |
| C1 | S | C | H2 | 180.0° | 60.0° |
| C1 | S | C | H1 | 60.0° | 60.0° |
| C1 | S | C | H3 | 60.0° | 180.0° |
| C1 | C2 | C3 | H4 | 180.0° | 179.6° |
| C1 | C2 | C3 | C4 | 0.5° | 0.5° |
| C2 | C1 | C13 | C5 | 0.6° | 0.6° |
| C2 | C1 | C13 | H17 | 179.4° | 179.5° |
| C1 | C2 | C3 | H5 | 179.5° | 179.5° |
| C2 | C3 | C4 | H5 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C1 | C13 | 0.8° | 0.8° |
| C2 | C3 | C4 | H6 | 180.0° | 179.8° |
| C3 | C4 | C5 | H6 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 178.8° | 179.7° |
| C3 | C4 | C5 | C13 | 0.3° | 0.2° |
| C4 | C3 | C2 | H4 | 179.5° | 179.9° |
| C4 | C5 | C6 | C13 | 179.1° | 179.9° |
| C4 | C5 | C6 | N | 8.4° | 90.0° |
| C4 | C5 | C13 | C1 | 0.0° | 0.1° |
| C4 | C5 | C6 | H8 | 112.3° | 150.0° |
| C4 | C5 | C6 | H7 | 129.2° | 30.0° |
| C4 | C5 | C13 | H17 | 179.9° | 180.0° |
| C5 | C4 | C3 | H5 | 180.0° | 180.0° |
| C5 | C6 | N | H8 | 120.7° | 120.0° |
| C5 | C6 | N | H7 | 120.7° | 120.0° |
| C5 | C6 | N | C7 | 96.0° | 90.0° |
| C5 | C6 | N | C12 | 89.8° | 90.0° |
| C6 | C5 | C13 | C1 | 179.1° | 180.0° |
| C6 | C5 | C4 | H6 | 1.2° | 0.1° |
| C5 | C6 | H8 | H7 | 117.7° | 120.0° |
| C6 | C5 | C13 | H17 | 0.8° | 0.1° |
| C6 | N | C7 | C12 | 173.8° | 180.0° |
| C6 | N | C7 | C8 | 165.2° | 160.9° |
| C6 | N | C12 | C11 | 177.3° | 177.8° |
| C6 | N | C12 | O1 | 0.3° | 2.2° |
| N | C6 | C5 | C13 | 170.6° | 89.9° |
| N | C6 | H8 | H7 | 117.7° | 120.0° |
| C6 | N | C7 | H10 | 44.8° | 78.7° |
| C6 | N | C7 | H9 | 74.4° | 40.8° |
| N | C7 | C8 | H10 | 120.4° | 120.4° |
| N | C7 | C8 | H9 | 120.4° | 120.1° |
| N | C7 | C8 | C9 | 169.6° | 170.5° |
| N | C7 | C8 | C10 | 48.4° | 50.8° |
| C7 | N | C12 | C11 | 3.9° | 2.2° |
| C7 | N | C12 | O1 | 173.7° | 177.7° |
| C7 | N | C6 | H8 | 24.8° | 30.0° |
| C7 | N | C6 | H7 | 143.3° | 150.0° |
| N | C7 | H10 | H9 | 118.8° | 119.4° |
| N | C7 | C8 | H | 70.1° | 68.9° |
| C7 | C8 | C9 | C10 | 119.4° | 119.1° |
| C7 | C8 | C9 | H | 120.2° | 120.5° |
| C7 | C8 | C9 | N1 | 114.0° | 179.9° |
| C7 | C8 | C9 | O | 65.5° | 0.1° |
| C7 | C8 | C10 | H | 118.4° | 119.8° |
| C7 | C8 | C10 | C11 | 61.8° | 67.6° |
| C8 | C7 | N | C12 | 21.0° | 19.1° |
| C8 | C7 | H10 | H9 | 118.8° | 119.5° |
| C7 | C8 | C10 | H14 | 178.0° | 172.8° |
| C7 | C8 | C10 | H13 | 58.4° | 52.2° |
| C8 | C9 | N1 | O | 179.5° | 180.0° |
| C9 | C8 | C10 | H | 120.6° | 120.5° |
| C9 | C8 | C10 | C11 | 177.2° | 172.7° |
| C8 | C9 | N1 | H12 | 179.5° | 0.0° |
| C8 | C9 | N1 | H11 | 0.5° | 179.7° |
| C9 | C8 | C7 | H10 | 70.0° | 50.1° |
| C9 | C8 | C7 | H9 | 49.2° | 69.4° |
| C9 | C8 | C10 | H14 | 57.1° | 53.1° |
| C9 | C8 | C10 | H13 | 62.6° | 67.5° |
| N1 | C9 | C8 | C10 | 126.6° | 60.8° |
| C9 | N1 | H12 | H11 | 180.0° | 179.7° |
| N1 | C9 | C8 | H | 6.2° | 59.6° |
| O | C9 | C8 | C10 | 53.9° | 119.2° |
| O | C9 | N1 | H12 | 0.0° | 180.0° |
| O | C9 | N1 | H11 | 180.0° | 0.3° |
| O | C9 | C8 | H | 174.3° | 120.4° |
| C8 | C10 | C11 | H14 | 120.2° | 119.7° |
| C8 | C10 | C11 | H13 | 120.2° | 119.8° |
| C8 | C10 | C11 | C12 | 46.2° | 48.9° |
| C10 | C8 | C7 | H10 | 168.8° | 69.6° |
| C10 | C8 | C7 | H9 | 72.0° | 170.9° |
| C8 | C10 | H14 | H13 | 119.5° | 120.6° |
| C8 | C10 | C11 | H16 | 74.5° | 71.2° |
| C8 | C10 | C11 | H15 | 167.0° | 169.1° |
| C10 | C11 | C12 | H16 | 120.7° | 120.1° |
| C10 | C11 | C12 | H15 | 120.8° | 120.1° |
| C10 | C11 | C12 | N | 16.5° | 17.6° |
| C10 | C11 | C12 | O1 | 161.2° | 162.4° |
| C11 | C10 | C8 | H | 56.7° | 52.2° |
| C11 | C10 | H14 | H13 | 119.4° | 120.5° |
| C10 | C11 | H16 | H15 | 117.7° | 119.8° |
| C11 | C12 | N | O1 | 177.6° | 180.0° |
| C12 | C11 | C10 | H14 | 166.4° | 168.6° |
| C12 | C11 | C10 | H13 | 73.9° | 70.9° |
| C12 | C11 | H16 | H15 | 117.6° | 119.8° |
| C12 | N | C6 | H8 | 149.5° | 150.0° |
| C12 | N | C6 | H7 | 30.9° | 30.0° |
| C12 | N | C7 | H10 | 141.4° | 101.2° |
| C12 | N | C7 | H9 | 99.4° | 139.3° |
| N | C12 | C11 | H16 | 104.3° | 102.5° |
| N | C12 | C11 | H15 | 137.2° | 137.7° |
| O1 | C12 | C11 | H16 | 78.1° | 77.5° |
| O1 | C12 | C11 | H15 | 40.4° | 42.3° |
| C5 | C13 | C1 | H17 | 180.0° | 179.9° |
| C13 | C5 | C4 | H6 | 179.8° | 180.0° |
| C13 | C5 | C6 | H8 | 68.6° | 30.0° |
| C13 | C5 | C6 | H7 | 49.9° | 150.0° |
| C13 | C1 | C2 | H4 | 179.2° | 179.7° |
| H6 | C4 | C3 | H5 | 0.0° | 0.2° |
| H10 | C7 | C8 | H | 50.4° | 170.7° |
| H9 | C7 | C8 | H | 169.5° | 51.1° |
| H | C8 | C10 | H14 | 63.5° | 67.5° |
| H | C8 | C10 | H13 | 176.8° | 171.9° |
| H14 | C10 | C11 | H16 | 45.7° | 48.5° |
| H14 | C10 | C11 | H15 | 72.8° | 71.2° |
| H13 | C10 | C11 | H16 | 165.3° | 169.1° |
| H13 | C10 | C11 | H15 | 46.8° | 49.3° |
| H5 | C3 | C2 | H4 | 0.5° | 0.1° |
| H2 | C | H1 | H3 | 119.9° | 120.0° |
