A1B2T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.76Å | |
| S | C1 | sing | 1.76Å | 1.75Å | |
| C1 | C2 | doub | 1.36Å | 1.37Å | Aromatic |
| C2 | N | sing | 1.36Å | 1.34Å | Aromatic |
| C3 | N | sing | 1.46Å | 1.45Å | |
| N | N1 | sing | 1.40Å | 1.36Å | Aromatic |
| N1 | C4 | doub | 1.31Å | 1.34Å | Aromatic |
| C1 | C4 | sing | 1.41Å | 1.45Å | Aromatic |
| C4 | N2 | sing | 1.40Å | 1.38Å | |
| N2 | C5 | sing | 1.35Å | 1.39Å | |
| O | C5 | doub | 1.22Å | 1.22Å | |
| C5 | N3 | sing | 1.35Å | 1.37Å | |
| N3 | C6 | sing | 1.47Å | 1.47Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| N4 | C10 | sing | 1.35Å | 1.32Å | |
| C10 | O1 | doub | 1.21Å | 1.24Å | |
| C11 | C9 | sing | 1.53Å | 1.53Å | |
| N3 | C11 | sing | 1.47Å | 1.47Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| N4 | H15 | sing | 0.97Å | 1.00Å | |
| C9 | H | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | S | C1 | 103.4° | 103.0° |
| S | C | H1 | 109.5° | 109.5° |
| S | C | H3 | 109.5° | 109.4° |
| S | C | H2 | 109.5° | 109.5° |
| S | C1 | C2 | 128.5° | 126.1° |
| S | C1 | C4 | 127.8° | 126.1° |
| C1 | C2 | N | 107.9° | 107.6° |
| C2 | C1 | C4 | 103.7° | 107.8° |
| C1 | C2 | H4 | 126.1° | 126.1° |
| C2 | N | C3 | 127.5° | 126.0° |
| C2 | N | N1 | 113.1° | 108.0° |
| N | C2 | H4 | 126.1° | 126.2° |
| C3 | N | N1 | 119.4° | 126.1° |
| N | C3 | H5 | 109.5° | 109.5° |
| N | C3 | H6 | 109.4° | 109.5° |
| N | C3 | H7 | 109.4° | 109.4° |
| N | N1 | C4 | 104.5° | 108.3° |
| N1 | C4 | C1 | 110.9° | 108.3° |
| N1 | C4 | N2 | 122.9° | 125.8° |
| C1 | C4 | N2 | 126.2° | 125.9° |
| C4 | N2 | C5 | 126.9° | 120.1° |
| C4 | N2 | H8 | 116.5° | 120.0° |
| N2 | C5 | O | 121.1° | 120.0° |
| N2 | C5 | N3 | 117.0° | 120.0° |
| C5 | N2 | H8 | 116.6° | 120.0° |
| O | C5 | N3 | 121.8° | 120.0° |
| C5 | N3 | C6 | 127.8° | 120.6° |
| C5 | N3 | C11 | 119.7° | 120.7° |
| N3 | C6 | C7 | 111.1° | 108.8° |
| C6 | N3 | C11 | 112.4° | 118.7° |
| N3 | C6 | H10 | 109.1° | 109.6° |
| N3 | C6 | H9 | 109.1° | 109.6° |
| C6 | C7 | C8 | 111.4° | 109.3° |
| C7 | C6 | H10 | 109.1° | 109.5° |
| C7 | C6 | H9 | 109.1° | 109.6° |
| C6 | C7 | H11 | 109.0° | 109.5° |
| C6 | C7 | H12 | 109.0° | 109.5° |
| C7 | C8 | C9 | 112.4° | 109.5° |
| C8 | C7 | H11 | 109.0° | 109.5° |
| C8 | C7 | H12 | 109.0° | 109.5° |
| C7 | C8 | H13 | 108.7° | 109.5° |
| C7 | C8 | H14 | 108.7° | 109.5° |
| C8 | C9 | C10 | 111.6° | 109.5° |
| C8 | C9 | C11 | 108.5° | 109.3° |
| C9 | C8 | H13 | 108.7° | 109.5° |
| C9 | C8 | H14 | 108.7° | 109.4° |
| C8 | C9 | H | 108.2° | 109.5° |
| C9 | C10 | N4 | 115.7° | 120.0° |
| C9 | C10 | O1 | 121.2° | 120.0° |
| C10 | C9 | C11 | 111.7° | 109.5° |
| C10 | C9 | H | 108.4° | 109.5° |
| N4 | C10 | O1 | 123.1° | 120.0° |
| C10 | N4 | H16 | 120.0° | 120.0° |
| C10 | N4 | H15 | 120.0° | 120.0° |
| C9 | C11 | N3 | 108.9° | 108.8° |
| C11 | C9 | H | 108.3° | 109.6° |
| C9 | C11 | H17 | 109.6° | 109.5° |
| C9 | C11 | H18 | 109.6° | 109.6° |
| N3 | C11 | H17 | 109.6° | 109.5° |
| N3 | C11 | H18 | 109.6° | 109.6° |
| H10 | C6 | H9 | 109.4° | 109.7° |
| H11 | C7 | H12 | 109.5° | 109.5° |
| H13 | C8 | H14 | 109.5° | 109.5° |
| H16 | N4 | H15 | 120.0° | 120.0° |
| H17 | C11 | H18 | 109.5° | 109.8° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H7 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H1 | C | H3 | 109.4° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H3 | C | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | C2 | 134.2° | 0.0° |
| C | S | C1 | C4 | 46.0° | 180.0° |
| S | C | H1 | H3 | 120.0° | 120.0° |
| S | C | H1 | H2 | 120.0° | 120.0° |
| S | C | H3 | H2 | 120.0° | 120.0° |
| S | C1 | C2 | C4 | 179.9° | 180.0° |
| S | C1 | C2 | N | 179.9° | 180.0° |
| S | C1 | C4 | N1 | 179.7° | 180.0° |
| S | C1 | C4 | N2 | 1.2° | 0.1° |
| S | C1 | C2 | H4 | 0.2° | 0.0° |
| C1 | S | C | H1 | 180.0° | 60.0° |
| C1 | S | C | H3 | 60.0° | 60.0° |
| C1 | S | C | H2 | 60.0° | 180.0° |
| C1 | C2 | N | H4 | 180.0° | 180.0° |
| C1 | C2 | N | C3 | 179.6° | 179.9° |
| C1 | C2 | N | N1 | 0.1° | 0.0° |
| C2 | C1 | C4 | N1 | 0.4° | 0.0° |
| C2 | C1 | C4 | N2 | 178.9° | 179.9° |
| C2 | N | C3 | N1 | 179.5° | 179.9° |
| C2 | N | N1 | C4 | 0.1° | 0.0° |
| N | C2 | C1 | C4 | 0.3° | 0.0° |
| C2 | N | C3 | H5 | 179.5° | 90.0° |
| C2 | N | C3 | H6 | 59.5° | 30.1° |
| C2 | N | C3 | H7 | 60.5° | 150.0° |
| C3 | N | N1 | C4 | 179.4° | 179.9° |
| N | C3 | H5 | H6 | 120.0° | 120.1° |
| N | C3 | H5 | H7 | 120.0° | 119.9° |
| N | C3 | H6 | H7 | 119.9° | 119.9° |
| C3 | N | C2 | H4 | 0.4° | 0.0° |
| N | N1 | C4 | C1 | 0.3° | 0.0° |
| N | N1 | C4 | N2 | 178.9° | 179.9° |
| N1 | N | C3 | H5 | 0.0° | 89.9° |
| N1 | N | C3 | H6 | 120.0° | 150.0° |
| N1 | N | C3 | H7 | 120.0° | 30.1° |
| N1 | N | C2 | H4 | 179.9° | 180.0° |
| N1 | C4 | C1 | N2 | 178.5° | 180.0° |
| N1 | C4 | N2 | C5 | 125.4° | 0.1° |
| N1 | C4 | N2 | H8 | 54.6° | 180.0° |
| C1 | C4 | N2 | C5 | 56.2° | 180.0° |
| C1 | C4 | N2 | H8 | 123.8° | 0.1° |
| C4 | C1 | C2 | H4 | 179.7° | 180.0° |
| C4 | N2 | C5 | H8 | 180.0° | 179.9° |
| C4 | N2 | C5 | O | 20.7° | 5.1° |
| C4 | N2 | C5 | N3 | 161.4° | 175.0° |
| N2 | C5 | O | N3 | 177.8° | 179.9° |
| N2 | C5 | N3 | C6 | 7.4° | 174.8° |
| N2 | C5 | N3 | C11 | 174.6° | 5.5° |
| O | C5 | N3 | C6 | 174.8° | 5.3° |
| O | C5 | N3 | C11 | 3.2° | 174.5° |
| O | C5 | N2 | H8 | 159.3° | 175.0° |
| C5 | N3 | C6 | C11 | 178.2° | 179.7° |
| C5 | N3 | C6 | C7 | 119.1° | 126.1° |
| C5 | N3 | C11 | C9 | 114.0° | 126.1° |
| C5 | N3 | C6 | H10 | 120.6° | 114.1° |
| C5 | N3 | C6 | H9 | 1.1° | 6.4° |
| C5 | N3 | C11 | H17 | 126.0° | 6.4° |
| C5 | N3 | C11 | H18 | 5.9° | 114.1° |
| N3 | C5 | N2 | H8 | 18.6° | 5.0° |
| N3 | C6 | C7 | H10 | 120.3° | 119.8° |
| N3 | C6 | C7 | H9 | 120.2° | 119.8° |
| N3 | C6 | C7 | C8 | 50.2° | 54.6° |
| C6 | N3 | C11 | C9 | 64.3° | 53.6° |
| N3 | C6 | H10 | H9 | 119.3° | 120.4° |
| N3 | C6 | C7 | H11 | 170.5° | 174.6° |
| N3 | C6 | C7 | H12 | 70.1° | 65.3° |
| C6 | N3 | C11 | H17 | 55.6° | 173.3° |
| C6 | N3 | C11 | H18 | 175.8° | 66.2° |
| C6 | C7 | C8 | H11 | 120.3° | 120.0° |
| C6 | C7 | C8 | H12 | 120.3° | 120.0° |
| C6 | C7 | C8 | C9 | 49.5° | 61.4° |
| C7 | C6 | N3 | C11 | 59.0° | 53.6° |
| C7 | C6 | H10 | H9 | 119.3° | 120.3° |
| C6 | C7 | H11 | H12 | 119.1° | 120.1° |
| C6 | C7 | C8 | H13 | 70.9° | 58.6° |
| C6 | C7 | C8 | H14 | 170.0° | 178.7° |
| C7 | C8 | C9 | H13 | 120.4° | 120.0° |
| C7 | C8 | C9 | H14 | 120.4° | 120.0° |
| C7 | C8 | C9 | C10 | 177.6° | 178.7° |
| C7 | C8 | C9 | C11 | 54.2° | 61.4° |
| C8 | C7 | C6 | H10 | 70.0° | 65.2° |
| C8 | C7 | C6 | H9 | 170.5° | 174.4° |
| C8 | C7 | H11 | H12 | 119.1° | 120.1° |
| C7 | C8 | H13 | H14 | 118.7° | 120.0° |
| C7 | C8 | C9 | H | 63.2° | 58.6° |
| C8 | C9 | C10 | C11 | 121.7° | 119.8° |
| C8 | C9 | C10 | H | 119.1° | 120.1° |
| C8 | C9 | C10 | N4 | 100.9° | 180.0° |
| C8 | C9 | C10 | O1 | 79.9° | 0.0° |
| C8 | C9 | C11 | H | 117.3° | 120.0° |
| C8 | C9 | C11 | N3 | 60.2° | 54.7° |
| C9 | C8 | C7 | H11 | 169.9° | 178.7° |
| C9 | C8 | C7 | H12 | 70.7° | 58.6° |
| C9 | C8 | H13 | H14 | 118.7° | 119.9° |
| C8 | C9 | C11 | H17 | 59.7° | 174.4° |
| C8 | C9 | C11 | H18 | 179.9° | 65.1° |
| C9 | C10 | N4 | O1 | 179.2° | 180.0° |
| C10 | C9 | C11 | H | 119.3° | 120.1° |
| C10 | C9 | C11 | N3 | 176.4° | 174.6° |
| C10 | C9 | C8 | H13 | 57.2° | 61.3° |
| C10 | C9 | C8 | H14 | 61.9° | 58.7° |
| C9 | C10 | N4 | H16 | 179.2° | 180.0° |
| C9 | C10 | N4 | H15 | 0.8° | 0.1° |
| C10 | C9 | C11 | H17 | 63.7° | 65.7° |
| C10 | C9 | C11 | H18 | 56.5° | 54.8° |
| N4 | C10 | C9 | C11 | 137.5° | 60.2° |
| C10 | N4 | H16 | H15 | 180.0° | 179.9° |
| N4 | C10 | C9 | H | 18.2° | 59.9° |
| O1 | C10 | C9 | C11 | 41.8° | 119.8° |
| O1 | C10 | N4 | H16 | 0.0° | 0.0° |
| O1 | C10 | N4 | H15 | 180.0° | 180.0° |
| O1 | C10 | C9 | H | 161.1° | 120.1° |
| C9 | C11 | N3 | H17 | 119.9° | 119.7° |
| C9 | C11 | N3 | H18 | 119.9° | 119.8° |
| C11 | C9 | C8 | H13 | 66.3° | 58.6° |
| C11 | C9 | C8 | H14 | 174.6° | 178.6° |
| C9 | C11 | H17 | H18 | 120.3° | 120.4° |
| C11 | N3 | C6 | H10 | 61.2° | 66.1° |
| C11 | N3 | C6 | H9 | 179.3° | 173.4° |
| N3 | C11 | C9 | H | 57.0° | 65.3° |
| N3 | C11 | H17 | H18 | 120.3° | 120.4° |
| H10 | C6 | C7 | H11 | 50.3° | 54.8° |
| H10 | C6 | C7 | H12 | 169.7° | 174.8° |
| H9 | C6 | C7 | H11 | 69.2° | 65.6° |
| H9 | C6 | C7 | H12 | 50.2° | 54.4° |
| H11 | C7 | C8 | H13 | 49.4° | 61.3° |
| H11 | C7 | C8 | H14 | 69.7° | 58.7° |
| H12 | C7 | C8 | H13 | 168.9° | 178.6° |
| H12 | C7 | C8 | H14 | 49.7° | 61.4° |
| H13 | C8 | C9 | H | 176.4° | 178.6° |
| H14 | C8 | C9 | H | 57.2° | 61.4° |
| H | C9 | C11 | H17 | 177.0° | 54.4° |
| H | C9 | C11 | H18 | 62.9° | 174.9° |
| H5 | C3 | H6 | H7 | 120.0° | 120.0° |
| H1 | C | H3 | H2 | 120.0° | 120.0° |
