A1B3D
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 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | 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 | 1.22Å | |
| C8 | N | sing | 1.35Å | 1.35Å | |
| N | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | O1 | sing | 1.43Å | 1.44Å | |
| O1 | C11 | sing | 1.43Å | 1.44Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| N1 | C12 | sing | 1.35Å | 1.32Å | |
| C12 | O2 | doub | 1.21Å | 1.24Å | |
| C13 | C11 | sing | 1.53Å | 1.52Å | |
| N | C13 | sing | 1.47Å | 1.47Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| N1 | H14 | 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 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | 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 | 104.0° | 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 | 123.1° | 120.0° |
| S | C1 | C6 | 116.3° | 120.1° |
| C1 | C2 | C3 | 119.9° | 119.9° |
| C2 | C1 | C6 | 120.4° | 119.8° |
| C1 | C2 | H4 | 120.1° | 120.0° |
| C2 | C3 | C4 | 120.2° | 120.1° |
| C2 | C3 | H5 | 119.9° | 119.9° |
| C3 | C2 | H4 | 120.1° | 120.1° |
| C3 | C4 | C5 | 120.1° | 120.2° |
| C3 | C4 | H6 | 120.0° | 119.9° |
| C4 | C3 | H5 | 119.9° | 120.0° |
| C4 | C5 | C6 | 121.2° | 120.0° |
| C5 | C4 | H6 | 119.9° | 119.9° |
| C4 | C5 | H7 | 119.4° | 120.0° |
| C5 | C6 | C1 | 118.1° | 119.9° |
| C5 | C6 | C7 | 119.3° | 120.0° |
| C6 | C5 | H7 | 119.4° | 120.0° |
| C1 | C6 | C7 | 122.6° | 120.0° |
| C6 | C7 | C8 | 112.5° | 109.5° |
| C6 | C7 | H8 | 108.7° | 109.5° |
| C6 | C7 | H9 | 108.7° | 109.5° |
| C7 | C8 | O | 121.0° | 120.0° |
| C7 | C8 | N | 117.1° | 120.0° |
| C8 | C7 | H8 | 108.7° | 109.5° |
| C8 | C7 | H9 | 108.7° | 109.5° |
| O | C8 | N | 121.9° | 120.1° |
| C8 | N | C9 | 124.4° | 121.0° |
| C8 | N | C13 | 120.8° | 120.9° |
| N | C9 | C10 | 110.1° | 108.4° |
| C9 | N | C13 | 114.8° | 118.0° |
| N | C9 | H11 | 109.3° | 109.7° |
| N | C9 | H10 | 109.3° | 109.7° |
| C9 | C10 | O1 | 110.9° | 109.2° |
| C9 | C10 | H12 | 109.1° | 109.5° |
| C9 | C10 | H13 | 109.1° | 109.6° |
| C10 | C9 | H11 | 109.3° | 109.7° |
| C10 | C9 | H10 | 109.3° | 109.7° |
| C10 | O1 | C11 | 111.4° | 114.1° |
| O1 | C10 | H12 | 109.1° | 109.5° |
| O1 | C10 | H13 | 109.1° | 109.5° |
| O1 | C11 | C12 | 111.0° | 109.5° |
| O1 | C11 | C13 | 109.9° | 109.2° |
| O1 | C11 | H | 108.5° | 109.6° |
| C11 | C12 | N1 | 117.2° | 120.0° |
| C11 | C12 | O2 | 119.5° | 120.1° |
| C12 | C11 | C13 | 112.4° | 109.5° |
| C12 | C11 | H | 107.4° | 109.5° |
| N1 | C12 | O2 | 123.4° | 120.0° |
| C12 | N1 | H15 | 120.0° | 120.0° |
| C12 | N1 | H14 | 120.0° | 120.0° |
| C11 | C13 | N | 111.2° | 108.4° |
| C11 | C13 | H16 | 109.0° | 109.7° |
| C11 | C13 | H17 | 109.1° | 109.7° |
| C13 | C11 | H | 107.5° | 109.5° |
| N | C13 | H16 | 109.0° | 109.7° |
| N | C13 | H17 | 109.0° | 109.7° |
| H15 | N1 | H14 | 120.0° | 119.9° |
| H8 | C7 | H9 | 109.5° | 109.4° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H16 | C13 | H17 | 109.5° | 109.7° |
| H11 | C9 | H10 | 109.5° | 109.7° |
| 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 | 7.7° | 0.0° |
| C | S | C1 | C6 | 176.5° | 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 | 175.7° | 179.8° |
| S | C1 | C2 | C3 | 173.6° | 180.0° |
| S | C1 | C6 | C5 | 172.6° | 179.8° |
| S | C1 | C6 | C7 | 10.5° | 0.3° |
| 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 | 6.4° | 0.2° |
| C1 | C2 | C3 | H4 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.5° | 0.5° |
| C2 | C1 | C6 | C5 | 3.4° | 0.0° |
| C2 | C1 | C6 | C7 | 173.6° | 180.0° |
| C1 | C2 | C3 | H5 | 179.5° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 1.7° | 0.5° |
| C3 | C2 | C1 | C6 | 2.0° | 0.2° |
| C2 | C3 | C4 | H6 | 178.3° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.2° | 0.3° |
| C3 | C4 | C5 | H7 | 179.8° | 179.8° |
| C4 | C3 | C2 | H4 | 179.5° | 179.7° |
| C4 | C5 | C6 | H7 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 2.3° | 0.0° |
| C4 | C5 | C6 | C7 | 174.8° | 180.0° |
| C5 | C4 | C3 | H5 | 178.3° | 179.9° |
| C5 | C6 | C1 | C7 | 176.9° | 179.9° |
| C5 | C6 | C7 | C8 | 107.6° | 95.0° |
| C6 | C5 | C4 | H6 | 179.8° | 180.0° |
| C5 | C6 | C7 | H8 | 12.8° | 25.0° |
| C5 | C6 | C7 | H9 | 132.0° | 145.0° |
| C1 | C6 | C7 | C8 | 75.5° | 85.0° |
| C1 | C6 | C5 | H7 | 177.7° | 180.0° |
| C1 | C6 | C7 | H8 | 164.1° | 155.0° |
| C1 | C6 | C7 | H9 | 45.0° | 35.0° |
| C6 | C1 | C2 | H4 | 177.9° | 180.0° |
| C6 | C7 | C8 | H8 | 120.4° | 120.0° |
| C6 | C7 | C8 | H9 | 120.4° | 120.0° |
| C6 | C7 | C8 | O | 7.9° | 0.0° |
| C6 | C7 | C8 | N | 173.1° | 180.0° |
| C7 | C6 | C5 | H7 | 5.2° | 0.1° |
| C6 | C7 | H8 | H9 | 118.6° | 120.0° |
| C7 | C8 | O | N | 179.0° | 180.0° |
| C7 | C8 | N | C9 | 2.3° | 0.0° |
| C7 | C8 | N | C13 | 180.0° | 180.0° |
| C8 | C7 | H8 | H9 | 118.6° | 120.0° |
| O | C8 | N | C9 | 176.7° | 180.0° |
| O | C8 | N | C13 | 1.0° | 0.1° |
| O | C8 | C7 | H8 | 112.5° | 120.0° |
| O | C8 | C7 | H9 | 128.3° | 120.0° |
| C8 | N | C9 | C13 | 177.9° | 179.9° |
| C8 | N | C9 | C10 | 132.9° | 129.5° |
| C8 | N | C13 | C11 | 132.7° | 129.5° |
| N | C8 | C7 | H8 | 66.5° | 60.0° |
| N | C8 | C7 | H9 | 52.6° | 60.0° |
| C8 | N | C13 | H16 | 107.0° | 110.8° |
| C8 | N | C13 | H17 | 12.4° | 9.8° |
| C8 | N | C9 | H11 | 107.0° | 9.8° |
| C8 | N | C9 | H10 | 12.8° | 110.8° |
| N | C9 | C10 | H11 | 120.1° | 119.7° |
| N | C9 | C10 | H10 | 120.1° | 119.8° |
| N | C9 | C10 | O1 | 53.9° | 52.3° |
| C9 | N | C13 | C11 | 49.4° | 50.6° |
| N | C9 | C10 | H12 | 174.1° | 67.6° |
| N | C9 | C10 | H13 | 66.3° | 172.2° |
| C9 | N | C13 | H16 | 70.9° | 69.2° |
| C9 | N | C13 | H17 | 169.6° | 170.3° |
| N | C9 | H11 | H10 | 119.7° | 120.6° |
| C9 | C10 | O1 | H12 | 120.2° | 119.9° |
| C9 | C10 | O1 | H13 | 120.2° | 120.0° |
| C9 | C10 | O1 | C11 | 61.4° | 62.6° |
| C10 | C9 | N | C13 | 49.2° | 50.6° |
| C9 | C10 | H12 | H13 | 119.4° | 120.2° |
| C10 | C9 | H11 | H10 | 119.7° | 120.5° |
| C10 | O1 | C11 | C12 | 174.6° | 177.5° |
| C10 | O1 | C11 | C13 | 60.4° | 62.6° |
| O1 | C10 | H12 | H13 | 119.3° | 120.1° |
| C10 | O1 | C11 | H | 56.8° | 57.4° |
| O1 | C10 | C9 | H11 | 66.2° | 172.0° |
| O1 | C10 | C9 | H10 | 174.0° | 67.4° |
| O1 | C11 | C12 | C13 | 123.6° | 119.7° |
| O1 | C11 | C12 | H | 118.4° | 120.2° |
| O1 | C11 | C12 | N1 | 112.0° | 175.3° |
| O1 | C11 | C12 | O2 | 67.7° | 4.7° |
| O1 | C11 | C13 | H | 117.9° | 120.0° |
| O1 | C11 | C13 | N | 53.4° | 52.3° |
| C11 | O1 | C10 | H12 | 178.4° | 57.3° |
| C11 | O1 | C10 | H13 | 58.8° | 177.4° |
| O1 | C11 | C13 | H16 | 66.9° | 67.4° |
| O1 | C11 | C13 | H17 | 173.6° | 172.1° |
| C11 | C12 | N1 | O2 | 179.7° | 180.0° |
| C12 | C11 | C13 | H | 118.0° | 120.1° |
| C12 | C11 | C13 | N | 177.5° | 172.2° |
| C11 | C12 | N1 | H15 | 179.6° | 179.9° |
| C11 | C12 | N1 | H14 | 0.4° | 0.3° |
| C12 | C11 | C13 | H16 | 57.3° | 52.5° |
| C12 | C11 | C13 | H17 | 62.2° | 68.1° |
| N1 | C12 | C11 | C13 | 124.5° | 65.0° |
| C12 | N1 | H15 | H14 | 180.0° | 179.7° |
| N1 | C12 | C11 | H | 6.5° | 55.1° |
| O2 | C12 | C11 | C13 | 55.8° | 115.0° |
| O2 | C12 | N1 | H15 | 0.0° | 0.1° |
| O2 | C12 | N1 | H14 | 180.0° | 179.7° |
| O2 | C12 | C11 | H | 173.9° | 124.9° |
| C11 | C13 | N | H16 | 120.3° | 119.7° |
| C11 | C13 | N | H17 | 120.3° | 119.7° |
| C11 | C13 | H16 | H17 | 119.2° | 120.5° |
| N | C13 | H16 | H17 | 119.2° | 120.6° |
| N | C13 | C11 | H | 64.5° | 67.7° |
| C13 | N | C9 | H11 | 70.9° | 170.3° |
| C13 | N | C9 | H10 | 169.3° | 69.2° |
| H6 | C4 | C5 | H7 | 0.2° | 0.0° |
| H6 | C4 | C3 | H5 | 1.7° | 0.2° |
| H12 | C10 | C9 | H11 | 54.0° | 52.1° |
| H12 | C10 | C9 | H10 | 65.8° | 172.6° |
| H13 | C10 | C9 | H11 | 173.6° | 68.0° |
| H13 | C10 | C9 | H10 | 53.8° | 52.5° |
| H16 | C13 | C11 | H | 175.2° | 172.6° |
| H17 | C13 | C11 | H | 55.7° | 52.1° |
| H2 | C | H1 | H3 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 0.5° | 0.2° |
