A1B2Q
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 | 1.39Å | 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 | N | sing | 1.47Å | 1.46Å | |
| 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 | 1.33Å | |
| O | C10 | doub | 1.21Å | 1.23Å | |
| 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 | 103.6° | 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 | 122.0° | 120.1° |
| S | C1 | C6 | 117.8° | 120.1° |
| C1 | C2 | C3 | 120.2° | 119.9° |
| C2 | C1 | C6 | 120.1° | 119.8° |
| C1 | C2 | H4 | 119.9° | 120.0° |
| C2 | C3 | C4 | 120.2° | 120.1° |
| C2 | C3 | H5 | 119.9° | 120.0° |
| C3 | C2 | H4 | 119.9° | 120.1° |
| C3 | C4 | C5 | 120.1° | 120.1° |
| C3 | C4 | H6 | 119.9° | 119.9° |
| C4 | C3 | H5 | 119.9° | 119.9° |
| C4 | C5 | C6 | 121.2° | 120.1° |
| C5 | C4 | H6 | 120.0° | 119.9° |
| C4 | C5 | H7 | 119.4° | 119.9° |
| C5 | C6 | C1 | 118.2° | 119.9° |
| C5 | C6 | C7 | 120.8° | 120.0° |
| C6 | C5 | H7 | 119.4° | 120.0° |
| C1 | C6 | C7 | 121.0° | 120.1° |
| C6 | C7 | N | 113.8° | 109.4° |
| C6 | C7 | H9 | 108.4° | 109.5° |
| C6 | C7 | H8 | 108.4° | 109.5° |
| C7 | N | C8 | 113.2° | 117.9° |
| C7 | N | C13 | 119.3° | 117.9° |
| N | C7 | H9 | 108.4° | 109.5° |
| N | C7 | H8 | 108.4° | 109.5° |
| N | C8 | C9 | 111.4° | 110.5° |
| C8 | N | C13 | 127.5° | 124.1° |
| N | C8 | H11 | 109.0° | 109.3° |
| N | C8 | H10 | 109.0° | 109.1° |
| C8 | C9 | C10 | 113.1° | 109.6° |
| C8 | C9 | C11 | 108.8° | 108.7° |
| C9 | C8 | H11 | 109.0° | 109.3° |
| C9 | C8 | H10 | 109.0° | 109.3° |
| C8 | C9 | H | 107.3° | 109.6° |
| C9 | C10 | N1 | 116.8° | 120.0° |
| C9 | C10 | O | 120.7° | 120.0° |
| C10 | C9 | C11 | 112.6° | 109.6° |
| C10 | C9 | H | 107.4° | 109.7° |
| N1 | C10 | O | 122.5° | 120.0° |
| C10 | N1 | H13 | 120.0° | 119.9° |
| C10 | N1 | H12 | 120.0° | 120.0° |
| C9 | C11 | C12 | 111.5° | 108.4° |
| C9 | C11 | H15 | 108.9° | 109.7° |
| C9 | C11 | H14 | 108.9° | 109.7° |
| C11 | C9 | H | 107.3° | 109.7° |
| C11 | C12 | C13 | 116.1° | 109.9° |
| C11 | C12 | H17 | 107.8° | 109.4° |
| C11 | C12 | H16 | 107.8° | 109.3° |
| C12 | C11 | H15 | 109.0° | 109.7° |
| C12 | C11 | H14 | 109.0° | 109.7° |
| C12 | C13 | N | 117.5° | 123.5° |
| C12 | C13 | O1 | 120.3° | 118.3° |
| C13 | C12 | H17 | 107.8° | 109.4° |
| C13 | C12 | H16 | 107.8° | 109.4° |
| N | C13 | O1 | 122.2° | 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 | 109.5° | 109.5° |
| H3 | C | H1 | 109.4° | 109.5° |
| H2 | C | H1 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | C2 | 0.0° | 0.0° |
| C | S | C1 | C6 | 178.9° | 179.7° |
| 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 | 178.9° | 179.7° |
| S | C1 | C2 | C3 | 179.1° | 180.0° |
| S | C1 | C6 | C5 | 178.6° | 179.8° |
| S | C1 | C6 | C7 | 2.9° | 0.3° |
| C1 | S | C | H3 | 180.0° | 180.0° |
| C1 | S | C | H2 | 60.0° | 60.0° |
| C1 | S | C | H1 | 60.0° | 59.9° |
| S | C1 | C2 | H4 | 0.9° | 0.3° |
| C1 | C2 | C3 | H4 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.1° | 0.6° |
| C2 | C1 | C6 | C5 | 0.3° | 0.0° |
| C2 | C1 | C6 | C7 | 178.2° | 180.0° |
| C1 | C2 | C3 | H5 | 179.9° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 0.6° | 0.7° |
| C3 | C2 | C1 | C6 | 0.2° | 0.3° |
| C2 | C3 | C4 | H6 | 179.4° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.6° |
| C3 | C4 | C5 | C6 | 1.1° | 0.4° |
| C3 | C4 | C5 | H7 | 178.9° | 179.7° |
| C4 | C3 | C2 | H4 | 180.0° | 179.7° |
| C4 | C5 | C6 | H7 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 1.0° | 0.1° |
| C4 | C5 | C6 | C7 | 177.5° | 180.0° |
| C5 | C4 | C3 | H5 | 179.4° | 179.9° |
| C5 | C6 | C1 | C7 | 178.5° | 179.9° |
| C5 | C6 | C7 | N | 0.0° | 94.4° |
| C6 | C5 | C4 | H6 | 178.9° | 180.0° |
| C5 | C6 | C7 | H9 | 120.6° | 25.6° |
| C5 | C6 | C7 | H8 | 120.6° | 145.6° |
| C1 | C6 | C7 | N | 178.5° | 85.6° |
| C1 | C6 | C5 | H7 | 179.1° | 180.0° |
| C1 | C6 | C7 | H9 | 57.8° | 154.4° |
| C1 | C6 | C7 | H8 | 60.9° | 34.4° |
| C6 | C1 | C2 | H4 | 179.8° | 180.0° |
| C6 | C7 | N | H9 | 120.6° | 120.0° |
| C6 | C7 | N | H8 | 120.6° | 120.0° |
| C6 | C7 | N | C8 | 94.1° | 96.2° |
| C6 | C7 | N | C13 | 85.7° | 83.8° |
| C7 | C6 | C5 | H7 | 2.4° | 0.0° |
| C6 | C7 | H9 | H8 | 118.0° | 120.0° |
| C7 | N | C8 | C13 | 179.8° | 180.0° |
| C7 | N | C8 | C9 | 161.0° | 160.9° |
| C7 | N | C13 | C12 | 175.4° | 177.8° |
| C7 | N | C13 | O1 | 5.5° | 2.3° |
| N | C7 | H9 | H8 | 118.0° | 120.0° |
| C7 | N | C8 | H11 | 78.7° | 40.7° |
| C7 | N | C8 | H10 | 40.8° | 78.9° |
| N | C8 | C9 | H11 | 120.3° | 120.3° |
| N | C8 | C9 | H10 | 120.3° | 120.1° |
| N | C8 | C9 | C10 | 175.6° | 170.5° |
| N | C8 | C9 | C11 | 49.6° | 50.8° |
| C8 | N | C13 | C12 | 4.4° | 2.1° |
| C8 | N | C13 | O1 | 174.7° | 177.8° |
| C8 | N | C7 | H9 | 26.5° | 143.8° |
| C8 | N | C7 | H8 | 145.2° | 23.8° |
| N | C8 | H11 | H10 | 119.1° | 119.4° |
| N | C8 | C9 | H | 66.1° | 69.1° |
| C8 | C9 | C10 | C11 | 123.8° | 119.1° |
| C8 | C9 | C10 | H | 118.3° | 120.4° |
| C8 | C9 | C10 | N1 | 88.7° | 180.0° |
| C8 | C9 | C10 | O | 88.5° | 0.1° |
| C8 | C9 | C11 | H | 115.8° | 119.9° |
| C8 | C9 | C11 | C12 | 59.3° | 67.6° |
| C9 | C8 | N | C13 | 19.1° | 19.1° |
| C9 | C8 | H11 | H10 | 119.1° | 119.6° |
| C8 | C9 | C11 | H15 | 61.1° | 172.7° |
| C8 | C9 | C11 | H14 | 179.6° | 52.2° |
| C9 | C10 | N1 | O | 177.1° | 179.9° |
| C10 | C9 | C11 | H | 118.0° | 120.4° |
| C10 | C9 | C11 | C12 | 174.6° | 172.7° |
| C9 | C10 | N1 | H13 | 177.1° | 0.1° |
| C9 | C10 | N1 | H12 | 2.9° | 179.8° |
| C10 | C9 | C8 | H11 | 55.3° | 69.2° |
| C10 | C9 | C8 | H10 | 64.2° | 50.4° |
| C10 | C9 | C11 | H15 | 65.1° | 53.0° |
| C10 | C9 | C11 | H14 | 54.3° | 67.5° |
| N1 | C10 | C9 | C11 | 35.1° | 60.9° |
| C10 | N1 | H13 | H12 | 180.0° | 179.7° |
| N1 | C10 | C9 | H | 153.0° | 59.6° |
| O | C10 | C9 | C11 | 147.7° | 119.2° |
| O | C10 | N1 | H13 | 0.0° | 180.0° |
| O | C10 | N1 | H12 | 180.0° | 0.3° |
| O | C10 | C9 | H | 29.8° | 120.3° |
| C9 | C11 | C12 | H15 | 120.3° | 119.7° |
| C9 | C11 | C12 | H14 | 120.3° | 119.8° |
| C9 | C11 | C12 | C13 | 37.0° | 48.9° |
| C11 | C9 | C8 | H11 | 70.7° | 171.1° |
| C11 | C9 | C8 | H10 | 169.9° | 69.3° |
| C9 | C11 | C12 | H17 | 158.0° | 71.2° |
| C9 | C11 | C12 | H16 | 83.9° | 169.0° |
| C9 | C11 | H15 | H14 | 119.0° | 120.6° |
| C11 | C12 | C13 | H17 | 121.0° | 120.1° |
| C11 | C12 | C13 | H16 | 120.9° | 120.1° |
| C11 | C12 | C13 | N | 4.9° | 17.5° |
| C11 | C12 | C13 | O1 | 175.9° | 162.4° |
| C11 | C12 | H17 | H16 | 117.0° | 119.7° |
| C12 | C11 | H15 | H14 | 119.1° | 120.5° |
| C12 | C11 | C9 | H | 56.6° | 52.3° |
| C12 | C13 | N | O1 | 179.1° | 179.9° |
| C13 | C12 | H17 | H16 | 117.0° | 119.8° |
| C13 | C12 | C11 | H15 | 83.3° | 168.6° |
| C13 | C12 | C11 | H14 | 157.3° | 70.9° |
| C13 | N | C7 | H9 | 153.6° | 36.2° |
| C13 | N | C7 | H8 | 34.9° | 156.3° |
| C13 | N | C8 | H11 | 101.1° | 139.3° |
| C13 | N | C8 | H10 | 139.4° | 101.2° |
| N | C13 | C12 | H17 | 125.9° | 102.6° |
| N | C13 | C12 | H16 | 116.0° | 137.6° |
| O1 | C13 | C12 | H17 | 55.0° | 77.5° |
| O1 | C13 | C12 | H16 | 63.1° | 42.3° |
| H6 | C4 | C5 | H7 | 1.1° | 0.1° |
| H6 | C4 | C3 | H5 | 0.6° | 0.3° |
| H11 | C8 | C9 | H | 173.6° | 51.1° |
| H10 | C8 | C9 | H | 54.1° | 170.8° |
| H17 | C12 | C11 | H15 | 37.7° | 48.5° |
| H17 | C12 | C11 | H14 | 81.7° | 169.0° |
| H16 | C12 | C11 | H15 | 155.8° | 71.3° |
| H16 | C12 | C11 | H14 | 36.4° | 49.2° |
| H15 | C11 | C9 | H | 176.9° | 67.4° |
| H14 | C11 | C9 | H | 63.7° | 172.0° |
| H3 | C | H2 | H1 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 0.1° | 0.2° |
