A1B2X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.80Å | |
| S | C1 | sing | 1.76Å | 1.77Å | |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | 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 | 1.46Å | 1.47Å | |
| N | C7 | sing | 1.46Å | 1.47Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | sing | 1.51Å | 1.52Å | |
| N1 | C9 | sing | 1.35Å | 1.33Å | |
| O | C9 | doub | 1.21Å | 1.23Å | |
| C8 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.50Å | 1.51Å | |
| N | C12 | sing | 1.33Å | 1.36Å | |
| C12 | O1 | doub | 1.21Å | 1.22Å | |
| 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 | 103.6° | 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 | 120.7° | 120.1° |
| S | C1 | C13 | 119.7° | 120.1° |
| C1 | C2 | C3 | 119.8° | 119.9° |
| C2 | C1 | C13 | 119.6° | 119.8° |
| C1 | C2 | H4 | 120.1° | 120.0° |
| C2 | C3 | C4 | 120.4° | 120.1° |
| C2 | C3 | H5 | 119.8° | 119.9° |
| C3 | C2 | H4 | 120.1° | 120.1° |
| C3 | C4 | C5 | 120.7° | 120.1° |
| C3 | C4 | H6 | 119.7° | 119.9° |
| C4 | C3 | H5 | 119.8° | 120.0° |
| C4 | C5 | C6 | 121.1° | 119.9° |
| C4 | C5 | C13 | 118.5° | 120.1° |
| C5 | C4 | H6 | 119.6° | 119.9° |
| C5 | C6 | N | 113.9° | 109.4° |
| C6 | C5 | C13 | 120.3° | 120.0° |
| C5 | C6 | H8 | 108.4° | 109.5° |
| C5 | C6 | H7 | 108.4° | 109.5° |
| C6 | N | C7 | 113.9° | 117.9° |
| C6 | N | C12 | 119.3° | 118.0° |
| N | C6 | H8 | 108.3° | 109.5° |
| N | C6 | H7 | 108.3° | 109.5° |
| N | C7 | C8 | 111.3° | 110.5° |
| C7 | N | C12 | 126.9° | 124.1° |
| N | C7 | H10 | 109.0° | 109.3° |
| N | C7 | H9 | 109.0° | 109.1° |
| C7 | C8 | C9 | 113.8° | 109.6° |
| C7 | C8 | C10 | 107.9° | 108.7° |
| C8 | C7 | H10 | 109.0° | 109.3° |
| C8 | C7 | H9 | 109.0° | 109.3° |
| C7 | C8 | H | 107.4° | 109.6° |
| C8 | C9 | N1 | 116.7° | 120.0° |
| C8 | C9 | O | 120.6° | 120.0° |
| C9 | C8 | C10 | 112.5° | 109.6° |
| C9 | C8 | H | 107.5° | 109.7° |
| N1 | C9 | O | 122.7° | 120.0° |
| C9 | N1 | H12 | 120.0° | 120.0° |
| C9 | N1 | H11 | 120.0° | 120.0° |
| C8 | C10 | C11 | 109.8° | 108.5° |
| C10 | C8 | H | 107.4° | 109.6° |
| C8 | C10 | H14 | 109.4° | 109.7° |
| C8 | C10 | H13 | 109.4° | 109.7° |
| C10 | C11 | C12 | 115.1° | 109.9° |
| C11 | C10 | H14 | 109.4° | 109.6° |
| C11 | C10 | H13 | 109.4° | 109.7° |
| C10 | C11 | H16 | 108.0° | 109.4° |
| C10 | C11 | H15 | 108.0° | 109.4° |
| C11 | C12 | N | 117.7° | 123.5° |
| C11 | C12 | O1 | 119.9° | 118.2° |
| C12 | C11 | H16 | 108.1° | 109.4° |
| C12 | C11 | H15 | 108.0° | 109.4° |
| N | C12 | O1 | 122.4° | 118.2° |
| C5 | C13 | C1 | 121.0° | 119.9° |
| C5 | C13 | H17 | 119.5° | 120.0° |
| C1 | C13 | H17 | 119.5° | 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° | 109.6° |
| H16 | C11 | H15 | 109.5° | 109.3° |
| H2 | C | H1 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.4° |
| H1 | C | H3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | C2 | 178.2° | 0.0° |
| C | S | C1 | C13 | 4.5° | 179.2° |
| S | C | H2 | H1 | 120.0° | 120.0° |
| S | C | H2 | H3 | 120.0° | 120.0° |
| S | C | H1 | H3 | 120.0° | 120.1° |
| S | C1 | C2 | C13 | 177.3° | 179.2° |
| S | C1 | C2 | C3 | 176.7° | 180.0° |
| S | C1 | C13 | C5 | 175.6° | 179.7° |
| S | C1 | C13 | H17 | 4.5° | 0.3° |
| S | C1 | C2 | H4 | 3.4° | 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 | 0.8° | 0.6° |
| C2 | C1 | C13 | C5 | 1.8° | 0.5° |
| C2 | C1 | C13 | H17 | 178.2° | 179.5° |
| C1 | C2 | C3 | H5 | 179.2° | 179.5° |
| C2 | C3 | C4 | H5 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.2° | 0.0° |
| C3 | C2 | C1 | C13 | 0.7° | 0.8° |
| C2 | C3 | C4 | H6 | 178.9° | 179.8° |
| C3 | C4 | C5 | H6 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 177.9° | 179.8° |
| C3 | C4 | C5 | C13 | 0.0° | 0.2° |
| C4 | C3 | C2 | H4 | 179.2° | 179.9° |
| C4 | C5 | C6 | C13 | 177.9° | 180.0° |
| C4 | C5 | C6 | N | 3.2° | 90.0° |
| C4 | C5 | C13 | C1 | 1.4° | 0.0° |
| C4 | C5 | C6 | H8 | 123.8° | 150.0° |
| C4 | C5 | C6 | H7 | 117.4° | 30.0° |
| C4 | C5 | C13 | H17 | 178.6° | 180.0° |
| C5 | C4 | C3 | H5 | 178.8° | 180.0° |
| C5 | C6 | N | H8 | 120.6° | 120.0° |
| C5 | C6 | N | H7 | 120.7° | 120.0° |
| C5 | C6 | N | C7 | 89.7° | 90.0° |
| C5 | C6 | N | C12 | 89.4° | 90.0° |
| C6 | C5 | C13 | C1 | 176.5° | 180.0° |
| C6 | C5 | C4 | H6 | 2.1° | 0.0° |
| C5 | C6 | H8 | H7 | 118.0° | 120.0° |
| C6 | C5 | C13 | H17 | 3.5° | 0.0° |
| C6 | N | C7 | C12 | 179.0° | 180.0° |
| C6 | N | C7 | C8 | 160.7° | 160.9° |
| C6 | N | C12 | C11 | 179.0° | 177.8° |
| C6 | N | C12 | O1 | 1.4° | 2.3° |
| N | C6 | C5 | C13 | 178.9° | 90.0° |
| N | C6 | H8 | H7 | 118.0° | 120.0° |
| C6 | N | C7 | H10 | 79.1° | 40.6° |
| C6 | N | C7 | H9 | 40.4° | 78.9° |
| N | C7 | C8 | H10 | 120.3° | 120.3° |
| N | C7 | C8 | H9 | 120.3° | 120.1° |
| N | C7 | C8 | C9 | 176.4° | 170.5° |
| N | C7 | C8 | C10 | 50.7° | 50.7° |
| C7 | N | C12 | C11 | 0.0° | 2.2° |
| C7 | N | C12 | O1 | 179.6° | 177.7° |
| C7 | N | C6 | H8 | 31.0° | 30.0° |
| C7 | N | C6 | H7 | 149.7° | 150.0° |
| N | C7 | H10 | H9 | 119.2° | 119.4° |
| N | C7 | C8 | H | 64.8° | 69.1° |
| C7 | C8 | C9 | C10 | 123.2° | 119.2° |
| C7 | C8 | C9 | H | 118.8° | 120.4° |
| C7 | C8 | C9 | N1 | 99.8° | 179.9° |
| C7 | C8 | C9 | O | 81.6° | 0.0° |
| C7 | C8 | C10 | H | 115.5° | 119.8° |
| C7 | C8 | C10 | C11 | 63.3° | 67.5° |
| C8 | C7 | N | C12 | 20.3° | 19.1° |
| C8 | C7 | H10 | H9 | 119.1° | 119.6° |
| C7 | C8 | C10 | H14 | 56.8° | 52.2° |
| C7 | C8 | C10 | H13 | 176.7° | 172.7° |
| C8 | C9 | N1 | O | 178.5° | 179.9° |
| C9 | C8 | C10 | H | 118.1° | 120.4° |
| C9 | C8 | C10 | C11 | 170.3° | 172.7° |
| C8 | C9 | N1 | H12 | 178.5° | 0.1° |
| C8 | C9 | N1 | H11 | 1.5° | 179.7° |
| C9 | C8 | C7 | H10 | 56.1° | 69.2° |
| C9 | C8 | C7 | H9 | 63.3° | 50.4° |
| C9 | C8 | C10 | H14 | 69.7° | 67.6° |
| C9 | C8 | C10 | H13 | 50.2° | 52.9° |
| N1 | C9 | C8 | C10 | 23.4° | 60.8° |
| C9 | N1 | H12 | H11 | 180.0° | 179.6° |
| N1 | C9 | C8 | H | 141.4° | 59.5° |
| O | C9 | C8 | C10 | 155.1° | 119.3° |
| O | C9 | N1 | H12 | 0.0° | 180.0° |
| O | C9 | N1 | H11 | 180.0° | 0.4° |
| O | C9 | C8 | H | 37.2° | 120.4° |
| C8 | C10 | C11 | H14 | 120.0° | 119.7° |
| C8 | C10 | C11 | H13 | 120.1° | 119.9° |
| C8 | C10 | C11 | C12 | 44.2° | 48.8° |
| C10 | C8 | C7 | H10 | 69.6° | 171.0° |
| C10 | C8 | C7 | H9 | 171.0° | 69.3° |
| C8 | C10 | H14 | H13 | 119.8° | 120.6° |
| C8 | C10 | C11 | H16 | 165.1° | 169.0° |
| C8 | C10 | C11 | H15 | 76.6° | 71.3° |
| C10 | C11 | C12 | H16 | 120.8° | 120.2° |
| C10 | C11 | C12 | H15 | 120.8° | 120.1° |
| C10 | C11 | C12 | N | 12.3° | 17.5° |
| C10 | C11 | C12 | O1 | 168.1° | 162.4° |
| C11 | C10 | C8 | H | 52.2° | 52.3° |
| C11 | C10 | H14 | H13 | 119.8° | 120.5° |
| C10 | C11 | H16 | H15 | 117.4° | 119.8° |
| C11 | C12 | N | O1 | 179.6° | 179.9° |
| C12 | C11 | C10 | H14 | 75.8° | 70.9° |
| C12 | C11 | C10 | H13 | 164.3° | 168.7° |
| C12 | C11 | H16 | H15 | 117.4° | 119.8° |
| C12 | N | C6 | H8 | 149.9° | 150.0° |
| C12 | N | C6 | H7 | 31.2° | 30.0° |
| C12 | N | C7 | H10 | 100.0° | 139.3° |
| C12 | N | C7 | H9 | 140.5° | 101.1° |
| N | C12 | C11 | H16 | 133.1° | 137.7° |
| N | C12 | C11 | H15 | 108.6° | 102.6° |
| O1 | C12 | C11 | H16 | 47.3° | 42.2° |
| O1 | C12 | C11 | H15 | 71.0° | 77.5° |
| C5 | C13 | C1 | H17 | 180.0° | 180.0° |
| C13 | C5 | C4 | H6 | 180.0° | 180.0° |
| C13 | C5 | C6 | H8 | 58.3° | 30.0° |
| C13 | C5 | C6 | H7 | 60.4° | 150.0° |
| C13 | C1 | C2 | H4 | 179.3° | 179.6° |
| H6 | C4 | C3 | H5 | 1.1° | 0.2° |
| H10 | C7 | C8 | H | 174.9° | 51.3° |
| H9 | C7 | C8 | H | 55.5° | 170.9° |
| H | C8 | C10 | H14 | 172.3° | 172.0° |
| H | C8 | C10 | H13 | 67.9° | 67.5° |
| H14 | C10 | C11 | H16 | 45.0° | 49.3° |
| H14 | C10 | C11 | H15 | 163.3° | 169.0° |
| H13 | C10 | C11 | H16 | 74.9° | 71.1° |
| H13 | C10 | C11 | H15 | 43.4° | 48.6° |
| H5 | C3 | C2 | H4 | 0.8° | 0.1° |
| H2 | C | H1 | H3 | 120.0° | 119.9° |
