A1B2R
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 | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | N | sing | 1.47Å | 1.47Å | |
| N | C8 | sing | 1.46Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C10 | C9 | sing | 1.51Å | 1.52Å | |
| N1 | C10 | sing | 1.35Å | 1.32Å | |
| O | C10 | doub | 1.21Å | 1.24Å | |
| C9 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.50Å | 1.51Å | |
| N | C13 | sing | 1.33Å | 1.36Å | |
| C13 | O1 | doub | 1.21Å | 1.22Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | 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 | 104.1° | 103.0° |
| S | C | H3 | 109.5° | 109.5° |
| S | C | H2 | 109.5° | 109.4° |
| S | C | H1 | 109.4° | 109.5° |
| S | C1 | C2 | 121.8° | 120.1° |
| S | C1 | C6 | 117.9° | 120.0° |
| C1 | C2 | C3 | 120.1° | 119.9° |
| C2 | C1 | C6 | 120.3° | 119.9° |
| C1 | C2 | H4 | 119.9° | 120.0° |
| C2 | C3 | C4 | 120.2° | 120.1° |
| C2 | C3 | H5 | 119.9° | 120.0° |
| C3 | C2 | H4 | 120.0° | 120.0° |
| C3 | C4 | C5 | 120.1° | 120.1° |
| C3 | C4 | H6 | 119.9° | 119.9° |
| C4 | C3 | H5 | 119.9° | 119.9° |
| C4 | C5 | C6 | 121.1° | 120.1° |
| C5 | C4 | H6 | 119.9° | 120.0° |
| C4 | C5 | H7 | 119.4° | 119.9° |
| C5 | C6 | C1 | 118.2° | 119.9° |
| C5 | C6 | C7 | 119.4° | 120.1° |
| C6 | C5 | H7 | 119.5° | 119.9° |
| C1 | C6 | C7 | 122.4° | 120.1° |
| C6 | C7 | N | 114.4° | 109.5° |
| C6 | C7 | H9 | 108.3° | 109.5° |
| C6 | C7 | H8 | 108.2° | 109.5° |
| C7 | N | C8 | 112.9° | 117.9° |
| C7 | N | C13 | 119.8° | 117.9° |
| N | C7 | H9 | 108.2° | 109.5° |
| N | C7 | H8 | 108.2° | 109.4° |
| N | C8 | C9 | 112.5° | 110.5° |
| C8 | N | C13 | 127.1° | 124.1° |
| N | C8 | H11 | 108.7° | 109.3° |
| N | C8 | H10 | 108.7° | 109.2° |
| C8 | C9 | C10 | 109.8° | 109.6° |
| C8 | C9 | C11 | 108.0° | 108.7° |
| C9 | C8 | H11 | 108.7° | 109.2° |
| C9 | C8 | H10 | 108.7° | 109.3° |
| C8 | C9 | H | 109.2° | 109.6° |
| C9 | C10 | N1 | 116.2° | 119.9° |
| C9 | C10 | O | 121.2° | 120.0° |
| C10 | C9 | C11 | 111.2° | 109.6° |
| C10 | C9 | H | 109.4° | 109.6° |
| N1 | C10 | O | 122.6° | 120.0° |
| C10 | N1 | H13 | 120.0° | 120.1° |
| C10 | N1 | H12 | 120.0° | 120.0° |
| C9 | C11 | C12 | 112.0° | 108.4° |
| C9 | C11 | H15 | 108.8° | 109.6° |
| C9 | C11 | H14 | 108.8° | 109.7° |
| C11 | C9 | H | 109.2° | 109.8° |
| C11 | C12 | C13 | 114.7° | 109.9° |
| C11 | C12 | H17 | 108.2° | 109.4° |
| C11 | C12 | H16 | 108.1° | 109.3° |
| C12 | C11 | H15 | 108.8° | 109.7° |
| C12 | C11 | H14 | 108.8° | 109.7° |
| C12 | C13 | N | 118.1° | 123.5° |
| C12 | C13 | O1 | 119.8° | 118.2° |
| C13 | C12 | H17 | 108.1° | 109.4° |
| C13 | C12 | H16 | 108.1° | 109.4° |
| N | C13 | O1 | 122.1° | 118.3° |
| H13 | N1 | H12 | 120.0° | 120.0° |
| H9 | C7 | H8 | 109.5° | 109.5° |
| H11 | C8 | H10 | 109.5° | 109.3° |
| H17 | C12 | H16 | 109.5° | 109.4° |
| H15 | C11 | H14 | 109.5° | 109.7° |
| H3 | C | H2 | 109.4° | 109.5° |
| H3 | C | H1 | 109.5° | 109.5° |
| H2 | C | H1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | C2 | 1.6° | 0.0° |
| C | S | C1 | C6 | 179.7° | 179.8° |
| S | C | H3 | H2 | 120.0° | 120.0° |
| S | C | H3 | H1 | 120.0° | 120.0° |
| S | C | H2 | H1 | 120.0° | 120.0° |
| S | C1 | C2 | C6 | 178.7° | 179.8° |
| S | C1 | C2 | C3 | 178.4° | 180.0° |
| S | C1 | C6 | C5 | 178.5° | 179.8° |
| S | C1 | C6 | C7 | 0.3° | 0.3° |
| C1 | S | C | H3 | 180.0° | 180.0° |
| C1 | S | C | H2 | 60.0° | 60.0° |
| C1 | S | C | H1 | 60.0° | 60.0° |
| S | C1 | C2 | H4 | 1.6° | 0.3° |
| C1 | C2 | C3 | H4 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.1° | 0.5° |
| C2 | C1 | C6 | C5 | 0.3° | 0.0° |
| C2 | C1 | C6 | C7 | 178.4° | 180.0° |
| C1 | C2 | C3 | H5 | 179.9° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.5° | 0.6° |
| C3 | C2 | C1 | C6 | 0.3° | 0.3° |
| C2 | C3 | C4 | H6 | 179.5° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.5° | 0.3° |
| C3 | C4 | C5 | H7 | 179.5° | 179.8° |
| C4 | C3 | C2 | H4 | 179.8° | 179.8° |
| C4 | C5 | C6 | H7 | 180.0° | 179.8° |
| C4 | C5 | C6 | C1 | 0.1° | 0.1° |
| C4 | C5 | C6 | C7 | 178.1° | 180.0° |
| C5 | C4 | C3 | H5 | 179.5° | 179.9° |
| C5 | C6 | C1 | C7 | 178.2° | 180.0° |
| C5 | C6 | C7 | N | 8.2° | 97.9° |
| C6 | C5 | C4 | H6 | 179.5° | 180.0° |
| C5 | C6 | C7 | H9 | 112.6° | 22.1° |
| C5 | C6 | C7 | H8 | 128.8° | 142.1° |
| C1 | C6 | C7 | N | 170.0° | 82.1° |
| C1 | C6 | C5 | H7 | 179.9° | 179.9° |
| C1 | C6 | C7 | H9 | 69.3° | 157.9° |
| C1 | C6 | C7 | H8 | 49.3° | 37.8° |
| C6 | C1 | C2 | H4 | 179.7° | 180.0° |
| C6 | C7 | N | H9 | 120.7° | 120.0° |
| C6 | C7 | N | H8 | 120.7° | 120.0° |
| C6 | C7 | N | C8 | 96.0° | 95.5° |
| C6 | C7 | N | C13 | 88.8° | 84.4° |
| C7 | C6 | C5 | H7 | 1.9° | 0.1° |
| C6 | C7 | H9 | H8 | 117.8° | 120.0° |
| C7 | N | C8 | C13 | 174.8° | 179.9° |
| C7 | N | C8 | C9 | 165.3° | 161.0° |
| C7 | N | C13 | C12 | 176.5° | 177.8° |
| C7 | N | C13 | O1 | 2.7° | 2.1° |
| N | C7 | H9 | H8 | 117.7° | 120.0° |
| C7 | N | C8 | H11 | 44.8° | 78.8° |
| C7 | N | C8 | H10 | 74.3° | 40.7° |
| N | C8 | C9 | H11 | 120.4° | 120.3° |
| N | C8 | C9 | H10 | 120.5° | 120.2° |
| N | C8 | C9 | C10 | 168.4° | 170.5° |
| N | C8 | C9 | C11 | 46.9° | 50.7° |
| C8 | N | C13 | C12 | 2.1° | 2.3° |
| C8 | N | C13 | O1 | 177.2° | 177.8° |
| C8 | N | C7 | H9 | 24.7° | 144.5° |
| C8 | N | C7 | H8 | 143.3° | 24.5° |
| N | C8 | H11 | H10 | 118.6° | 119.4° |
| N | C8 | C9 | H | 71.7° | 69.2° |
| C8 | C9 | C10 | C11 | 119.6° | 119.2° |
| C8 | C9 | C10 | H | 119.8° | 120.3° |
| C8 | C9 | C10 | N1 | 118.5° | 179.9° |
| C8 | C9 | C10 | O | 60.4° | 0.0° |
| C8 | C9 | C11 | H | 118.6° | 119.8° |
| C8 | C9 | C11 | C12 | 59.6° | 67.5° |
| C9 | C8 | N | C13 | 20.0° | 19.1° |
| C9 | C8 | H11 | H10 | 118.6° | 119.6° |
| C8 | C9 | C11 | H15 | 180.0° | 52.3° |
| C8 | C9 | C11 | H14 | 60.7° | 172.7° |
| C9 | C10 | N1 | O | 178.9° | 180.0° |
| C10 | C9 | C11 | H | 120.7° | 120.4° |
| C10 | C9 | C11 | C12 | 179.7° | 172.7° |
| C9 | C10 | N1 | H13 | 178.9° | 0.0° |
| C9 | C10 | N1 | H12 | 1.1° | 179.7° |
| C10 | C9 | C8 | H11 | 71.2° | 50.2° |
| C10 | C9 | C8 | H10 | 47.9° | 69.3° |
| C10 | C9 | C11 | H15 | 59.4° | 67.5° |
| C10 | C9 | C11 | H14 | 59.9° | 53.0° |
| N1 | C10 | C9 | C11 | 121.9° | 60.8° |
| C10 | N1 | H13 | H12 | 180.0° | 179.8° |
| N1 | C10 | C9 | H | 1.3° | 59.7° |
| O | C10 | C9 | C11 | 59.2° | 119.2° |
| O | C10 | N1 | H13 | 0.0° | 180.0° |
| O | C10 | N1 | H12 | 180.0° | 0.2° |
| O | C10 | C9 | H | 179.8° | 120.3° |
| C9 | C11 | C12 | H15 | 120.4° | 119.7° |
| C9 | C11 | C12 | H14 | 120.4° | 119.7° |
| C9 | C11 | C12 | C13 | 43.4° | 48.9° |
| C11 | C9 | C8 | H11 | 167.3° | 69.5° |
| C11 | C9 | C8 | H10 | 73.6° | 170.9° |
| C9 | C11 | C12 | H17 | 77.3° | 169.0° |
| C9 | C11 | C12 | H16 | 164.2° | 71.2° |
| C9 | C11 | H15 | H14 | 118.9° | 120.5° |
| C11 | C12 | C13 | H17 | 120.8° | 120.1° |
| C11 | C12 | C13 | H16 | 120.8° | 120.1° |
| C11 | C12 | C13 | N | 13.7° | 17.7° |
| C11 | C12 | C13 | O1 | 165.5° | 162.5° |
| C11 | C12 | H17 | H16 | 117.6° | 119.7° |
| C12 | C11 | H15 | H14 | 118.8° | 120.5° |
| C12 | C11 | C9 | H | 59.0° | 52.3° |
| C12 | C13 | N | O1 | 179.3° | 179.9° |
| C13 | C12 | H17 | H16 | 117.6° | 119.9° |
| C13 | C12 | C11 | H15 | 163.8° | 70.8° |
| C13 | C12 | C11 | H14 | 77.0° | 168.7° |
| C13 | N | C7 | H9 | 150.5° | 35.5° |
| C13 | N | C7 | H8 | 31.9° | 155.6° |
| C13 | N | C8 | H11 | 140.4° | 101.2° |
| C13 | N | C8 | H10 | 100.5° | 139.3° |
| N | C13 | C12 | H17 | 107.1° | 137.7° |
| N | C13 | C12 | H16 | 134.5° | 102.4° |
| O1 | C13 | C12 | H17 | 73.7° | 42.4° |
| O1 | C13 | C12 | H16 | 44.8° | 77.5° |
| H6 | C4 | C5 | H7 | 0.5° | 0.1° |
| H6 | C4 | C3 | H5 | 0.5° | 0.2° |
| H11 | C8 | C9 | H | 48.7° | 170.5° |
| H10 | C8 | C9 | H | 167.8° | 50.9° |
| H17 | C12 | C11 | H15 | 43.0° | 49.3° |
| H17 | C12 | C11 | H14 | 162.3° | 71.2° |
| H16 | C12 | C11 | H15 | 75.4° | 169.1° |
| H16 | C12 | C11 | H14 | 43.8° | 48.5° |
| H15 | C11 | C9 | H | 61.4° | 172.1° |
| H14 | C11 | C9 | H | 179.4° | 67.4° |
| H3 | C | H2 | H1 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 0.2° | 0.3° |
