A1B3T
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 | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | O | sing | 1.36Å | 1.39Å | |
| O | C7 | sing | 1.35Å | 1.35Å | |
| O1 | C7 | doub | 1.21Å | 1.20Å | |
| C7 | N | sing | 1.35Å | 1.35Å | |
| N | C8 | sing | 1.47Å | 1.48Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| N1 | C12 | sing | 1.35Å | 1.33Å | |
| C12 | O2 | doub | 1.21Å | 1.23Å | |
| C13 | C11 | sing | 1.53Å | 1.53Å | |
| N | C13 | sing | 1.47Å | 1.47Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | 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 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | 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 | 103.0° | 103.0° |
| S | C | H1 | 109.5° | 109.4° |
| S | C | H3 | 109.5° | 109.5° |
| S | C | H2 | 109.4° | 109.5° |
| S | C1 | C2 | 124.1° | 120.1° |
| S | C1 | C6 | 116.9° | 120.1° |
| C1 | C2 | C3 | 119.8° | 120.0° |
| C2 | C1 | C6 | 119.0° | 119.8° |
| C1 | C2 | H4 | 120.1° | 120.0° |
| C2 | C3 | C4 | 120.5° | 120.1° |
| C2 | C3 | H5 | 119.7° | 119.9° |
| C3 | C2 | H4 | 120.1° | 120.0° |
| C3 | C4 | C5 | 120.3° | 120.2° |
| C3 | C4 | H6 | 119.9° | 119.9° |
| C4 | C3 | H5 | 119.7° | 120.0° |
| C4 | C5 | C6 | 118.8° | 120.1° |
| C5 | C4 | H6 | 119.9° | 120.0° |
| C4 | C5 | H7 | 120.6° | 119.9° |
| C5 | C6 | C1 | 121.6° | 119.8° |
| C5 | C6 | O | 120.1° | 120.1° |
| C6 | C5 | H7 | 120.6° | 120.0° |
| C1 | C6 | O | 118.1° | 120.1° |
| C6 | O | C7 | 116.9° | 117.0° |
| O | C7 | O1 | 124.3° | 120.0° |
| O | C7 | N | 110.9° | 120.0° |
| O1 | C7 | N | 124.8° | 120.0° |
| C7 | N | C8 | 124.8° | 120.6° |
| C7 | N | C13 | 119.3° | 120.7° |
| N | C8 | C9 | 111.4° | 108.7° |
| C8 | N | C13 | 115.9° | 118.8° |
| N | C8 | H8 | 109.0° | 109.6° |
| N | C8 | H9 | 109.0° | 109.7° |
| C8 | C9 | C10 | 110.8° | 109.3° |
| C9 | C8 | H8 | 109.0° | 109.6° |
| C9 | C8 | H9 | 109.0° | 109.6° |
| C8 | C9 | H10 | 109.1° | 109.5° |
| C8 | C9 | H11 | 109.2° | 109.5° |
| C9 | C10 | C11 | 109.9° | 109.5° |
| C9 | C10 | H12 | 109.4° | 109.5° |
| C9 | C10 | H13 | 109.4° | 109.5° |
| C10 | C9 | H10 | 109.2° | 109.5° |
| C10 | C9 | H11 | 109.1° | 109.5° |
| C10 | C11 | C12 | 112.3° | 109.5° |
| C10 | C11 | C13 | 109.1° | 109.3° |
| C11 | C10 | H12 | 109.4° | 109.5° |
| C11 | C10 | H13 | 109.4° | 109.4° |
| C10 | C11 | H | 108.3° | 109.4° |
| C11 | C12 | N1 | 115.7° | 120.0° |
| C11 | C12 | O2 | 121.1° | 120.0° |
| C12 | C11 | C13 | 110.0° | 109.5° |
| C12 | C11 | H | 108.5° | 109.5° |
| N1 | C12 | O2 | 123.2° | 120.0° |
| C12 | N1 | H14 | 120.0° | 120.0° |
| C12 | N1 | H15 | 120.0° | 120.0° |
| C11 | C13 | N | 109.7° | 108.8° |
| C11 | C13 | H16 | 109.4° | 109.6° |
| C11 | C13 | H17 | 109.4° | 109.6° |
| C13 | C11 | H | 108.4° | 109.5° |
| N | C13 | H16 | 109.4° | 109.6° |
| N | C13 | H17 | 109.4° | 109.7° |
| H14 | N1 | H15 | 120.0° | 120.0° |
| H8 | C8 | H9 | 109.5° | 109.6° |
| H12 | C10 | H13 | 109.5° | 109.4° |
| H16 | C13 | H17 | 109.5° | 109.6° |
| H10 | C9 | H11 | 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 | 1.4° | 0.0° |
| C | S | C1 | C6 | 178.9° | 179.7° |
| 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 | C6 | 177.5° | 179.7° |
| S | C1 | C2 | C3 | 177.1° | 180.0° |
| S | C1 | C6 | C5 | 177.3° | 179.7° |
| S | C1 | C6 | O | 3.0° | 0.3° |
| C1 | S | C | H1 | 180.0° | 60.0° |
| C1 | S | C | H3 | 60.0° | 60.0° |
| C1 | S | C | H2 | 60.0° | 180.0° |
| S | C1 | C2 | H4 | 2.9° | 0.3° |
| C1 | C2 | C3 | H4 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.7° | 0.6° |
| C2 | C1 | C6 | C5 | 0.3° | 0.0° |
| C2 | C1 | C6 | O | 174.7° | 180.0° |
| C1 | C2 | C3 | H5 | 179.3° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 1.9° | 0.6° |
| C3 | C2 | C1 | C6 | 0.4° | 0.3° |
| C2 | C3 | C4 | H6 | 178.1° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 2.0° | 0.3° |
| C3 | C4 | C5 | H7 | 178.0° | 179.7° |
| C4 | C3 | C2 | H4 | 179.2° | 179.7° |
| C4 | C5 | C6 | H7 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.8° | 0.0° |
| C4 | C5 | C6 | O | 173.4° | 180.0° |
| C5 | C4 | C3 | H5 | 178.1° | 180.0° |
| C5 | C6 | C1 | O | 174.3° | 180.0° |
| C5 | C6 | O | C7 | 100.7° | 97.7° |
| C6 | C5 | C4 | H6 | 178.0° | 180.0° |
| C1 | C6 | O | C7 | 84.8° | 82.3° |
| C1 | C6 | C5 | H7 | 179.1° | 179.9° |
| C6 | C1 | C2 | H4 | 179.7° | 180.0° |
| C6 | O | C7 | O1 | 3.1° | 5.7° |
| C6 | O | C7 | N | 178.8° | 174.3° |
| O | C6 | C5 | H7 | 6.6° | 0.0° |
| O | C7 | O1 | N | 177.9° | 180.0° |
| O | C7 | N | C8 | 0.9° | 0.0° |
| O | C7 | N | C13 | 175.6° | 180.0° |
| O1 | C7 | N | C8 | 177.2° | 180.0° |
| O1 | C7 | N | C13 | 6.2° | 0.0° |
| C7 | N | C8 | C13 | 176.6° | 180.0° |
| C7 | N | C8 | C9 | 124.1° | 126.4° |
| C7 | N | C13 | C11 | 121.4° | 126.4° |
| C7 | N | C8 | H8 | 115.6° | 6.6° |
| C7 | N | C8 | H9 | 3.8° | 113.8° |
| C7 | N | C13 | H16 | 118.6° | 113.8° |
| C7 | N | C13 | H17 | 1.4° | 6.5° |
| N | C8 | C9 | H8 | 120.3° | 119.8° |
| N | C8 | C9 | H9 | 120.3° | 119.9° |
| N | C8 | C9 | C10 | 51.6° | 54.6° |
| C8 | N | C13 | C11 | 55.4° | 53.6° |
| N | C8 | H8 | H9 | 119.1° | 120.4° |
| C8 | N | C13 | H16 | 64.6° | 66.2° |
| C8 | N | C13 | H17 | 175.5° | 173.5° |
| N | C8 | C9 | H10 | 171.8° | 174.6° |
| N | C8 | C9 | H11 | 68.6° | 65.4° |
| C8 | C9 | C10 | H10 | 120.2° | 119.9° |
| C8 | C9 | C10 | H11 | 120.2° | 120.0° |
| C8 | C9 | C10 | C11 | 56.6° | 61.4° |
| C9 | C8 | N | C13 | 52.5° | 53.6° |
| C9 | C8 | H8 | H9 | 119.1° | 120.3° |
| C8 | C9 | C10 | H12 | 63.4° | 178.6° |
| C8 | C9 | C10 | H13 | 176.7° | 58.6° |
| C8 | C9 | H10 | H11 | 119.4° | 120.1° |
| C9 | C10 | C11 | H12 | 120.1° | 120.1° |
| C9 | C10 | C11 | H13 | 120.0° | 120.0° |
| C9 | C10 | C11 | C12 | 178.2° | 178.7° |
| C9 | C10 | C11 | C13 | 59.5° | 61.3° |
| C10 | C9 | C8 | H8 | 68.7° | 174.4° |
| C10 | C9 | C8 | H9 | 171.9° | 65.2° |
| C9 | C10 | H12 | H13 | 119.8° | 120.0° |
| C9 | C10 | C11 | H | 58.3° | 58.6° |
| C10 | C9 | H10 | H11 | 119.4° | 120.1° |
| C10 | C11 | C12 | C13 | 121.8° | 119.9° |
| C10 | C11 | C12 | H | 119.7° | 120.0° |
| C10 | C11 | C12 | N1 | 110.2° | 180.0° |
| C10 | C11 | C12 | O2 | 70.6° | 0.0° |
| C10 | C11 | C13 | H | 117.8° | 119.9° |
| C10 | C11 | C13 | N | 57.6° | 54.6° |
| C11 | C10 | H12 | H13 | 119.8° | 119.9° |
| C10 | C11 | C13 | H16 | 62.5° | 65.2° |
| C10 | C11 | C13 | H17 | 177.6° | 174.5° |
| C11 | C10 | C9 | H10 | 176.8° | 178.7° |
| C11 | C10 | C9 | H11 | 63.6° | 58.6° |
| C11 | C12 | N1 | O2 | 179.2° | 180.0° |
| C12 | C11 | C13 | H | 118.5° | 120.1° |
| C12 | C11 | C13 | N | 178.8° | 174.6° |
| C11 | C12 | N1 | H14 | 179.2° | 179.9° |
| C11 | C12 | N1 | H15 | 0.8° | 0.3° |
| C12 | C11 | C10 | H12 | 61.7° | 58.6° |
| C12 | C11 | C10 | H13 | 58.1° | 61.3° |
| C12 | C11 | C13 | H16 | 61.2° | 54.8° |
| C12 | C11 | C13 | H17 | 58.7° | 65.5° |
| N1 | C12 | C11 | C13 | 128.0° | 60.1° |
| C12 | N1 | H14 | H15 | 180.0° | 179.8° |
| N1 | C12 | C11 | H | 9.5° | 60.0° |
| O2 | C12 | C11 | C13 | 51.2° | 119.8° |
| O2 | C12 | N1 | H14 | 0.0° | 0.1° |
| O2 | C12 | N1 | H15 | 180.0° | 179.7° |
| O2 | C12 | C11 | H | 169.7° | 120.0° |
| C11 | C13 | N | H16 | 120.0° | 119.8° |
| C11 | C13 | N | H17 | 120.1° | 119.9° |
| C13 | C11 | C10 | H12 | 60.6° | 178.6° |
| C13 | C11 | C10 | H13 | 179.5° | 58.7° |
| C11 | C13 | H16 | H17 | 119.9° | 120.3° |
| C13 | N | C8 | H8 | 67.8° | 173.4° |
| C13 | N | C8 | H9 | 172.8° | 66.2° |
| N | C13 | H16 | H17 | 119.9° | 120.4° |
| N | C13 | C11 | H | 60.2° | 65.3° |
| H6 | C4 | C5 | H7 | 2.0° | 0.1° |
| H6 | C4 | C3 | H5 | 1.9° | 0.3° |
| H8 | C8 | C9 | H10 | 51.6° | 65.6° |
| H8 | C8 | C9 | H11 | 171.1° | 54.4° |
| H9 | C8 | C9 | H10 | 67.9° | 54.7° |
| H9 | C8 | C9 | H11 | 51.7° | 174.8° |
| H12 | C10 | C11 | H | 178.4° | 61.5° |
| H12 | C10 | C9 | H10 | 56.8° | 58.7° |
| H12 | C10 | C9 | H11 | 176.4° | 61.4° |
| H13 | C10 | C11 | H | 61.7° | 178.6° |
| H13 | C10 | C9 | H10 | 63.1° | 61.3° |
| H13 | C10 | C9 | H11 | 56.5° | 178.6° |
| H16 | C13 | C11 | H | 179.7° | 174.9° |
| H17 | C13 | C11 | H | 59.8° | 54.6° |
| H1 | C | H3 | H2 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 0.8° | 0.4° |
