A1B3G
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 | 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 | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| F | C12 | sing | 1.40Å | 1.38Å | |
| C12 | C13 | sing | 1.51Å | 1.54Å | |
| N1 | C13 | sing | 1.35Å | 1.32Å | |
| C13 | O1 | doub | 1.21Å | 1.23Å | |
| C14 | C12 | sing | 1.53Å | 1.55Å | |
| N | C14 | sing | 1.47Å | 1.47Å | |
| N1 | H16 | sing | 0.97Å | 1.00Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | S | C1 | 103.9° | 103.0° |
| S | C | H1 | 109.5° | 109.5° |
| S | C | H | 109.4° | 109.4° |
| S | C | H2 | 109.4° | 109.4° |
| S | C1 | C2 | 122.3° | 120.1° |
| S | C1 | C6 | 117.4° | 120.1° |
| C1 | C2 | C3 | 119.9° | 119.9° |
| C2 | C1 | C6 | 120.3° | 119.8° |
| C1 | C2 | H3 | 120.1° | 120.1° |
| C2 | C3 | C4 | 120.2° | 120.1° |
| C2 | C3 | H4 | 119.9° | 120.0° |
| C3 | C2 | H3 | 120.1° | 120.0° |
| C3 | C4 | C5 | 120.3° | 120.1° |
| C3 | C4 | H5 | 119.9° | 119.9° |
| C4 | C3 | H4 | 119.9° | 119.9° |
| C4 | C5 | C6 | 121.1° | 120.1° |
| C5 | C4 | H5 | 119.9° | 119.9° |
| C4 | C5 | H6 | 119.4° | 119.9° |
| C5 | C6 | C1 | 118.2° | 120.0° |
| C5 | C6 | C7 | 118.4° | 120.0° |
| C6 | C5 | H6 | 119.4° | 120.0° |
| C1 | C6 | C7 | 123.4° | 120.0° |
| C6 | C7 | C8 | 111.5° | 109.5° |
| C6 | C7 | H7 | 108.9° | 109.5° |
| C6 | C7 | H8 | 109.0° | 109.5° |
| C7 | C8 | O | 121.0° | 120.0° |
| C7 | C8 | N | 116.6° | 120.0° |
| C8 | C7 | H7 | 109.0° | 109.5° |
| C8 | C7 | H8 | 108.9° | 109.5° |
| O | C8 | N | 122.3° | 120.0° |
| C8 | N | C9 | 125.0° | 120.7° |
| C8 | N | C14 | 120.4° | 120.6° |
| N | C9 | C10 | 111.8° | 108.8° |
| C9 | N | C14 | 114.4° | 118.7° |
| N | C9 | H10 | 108.9° | 109.6° |
| N | C9 | H9 | 108.9° | 109.7° |
| C9 | C10 | C11 | 110.3° | 109.3° |
| C9 | C10 | H11 | 109.3° | 109.5° |
| C9 | C10 | H12 | 109.2° | 109.6° |
| C10 | C9 | H10 | 108.9° | 109.6° |
| C10 | C9 | H9 | 108.9° | 109.6° |
| C10 | C11 | C12 | 112.0° | 109.5° |
| C11 | C10 | H11 | 109.3° | 109.5° |
| C11 | C10 | H12 | 109.3° | 109.5° |
| C10 | C11 | H13 | 108.8° | 109.5° |
| C10 | C11 | H14 | 108.8° | 109.5° |
| C11 | C12 | F | 106.6° | 109.5° |
| C11 | C12 | C13 | 112.0° | 109.5° |
| C11 | C12 | C14 | 109.8° | 109.3° |
| C12 | C11 | H13 | 108.9° | 109.5° |
| C12 | C11 | H14 | 108.8° | 109.4° |
| F | C12 | C13 | 111.0° | 109.5° |
| F | C12 | C14 | 109.3° | 109.5° |
| C12 | C13 | N1 | 117.4° | 120.0° |
| C12 | C13 | O1 | 118.6° | 120.0° |
| C13 | C12 | C14 | 108.2° | 109.5° |
| N1 | C13 | O1 | 124.0° | 120.0° |
| C13 | N1 | H16 | 120.0° | 120.0° |
| C13 | N1 | H15 | 120.0° | 120.0° |
| C12 | C14 | N | 107.9° | 108.8° |
| C12 | C14 | H17 | 109.9° | 109.6° |
| C12 | C14 | H18 | 109.9° | 109.5° |
| N | C14 | H17 | 109.9° | 109.6° |
| N | C14 | H18 | 109.9° | 109.7° |
| H16 | N1 | H15 | 120.0° | 120.0° |
| H7 | C7 | H8 | 109.5° | 109.4° |
| H11 | C10 | H12 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.5° | 109.4° |
| H10 | C9 | H9 | 109.5° | 109.5° |
| H17 | C14 | H18 | 109.5° | 109.6° |
| H1 | C | H | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H | C | H2 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | C2 | 4.4° | 0.0° |
| C | S | C1 | C6 | 175.7° | 179.8° |
| S | C | H1 | H | 120.0° | 120.0° |
| S | C | H1 | H2 | 120.0° | 120.0° |
| S | C | H | H2 | 120.0° | 119.9° |
| S | C1 | C2 | C6 | 179.9° | 179.8° |
| S | C1 | C2 | C3 | 179.6° | 180.0° |
| S | C1 | C6 | C5 | 178.5° | 179.8° |
| S | C1 | C6 | C7 | 3.3° | 0.2° |
| C1 | S | C | H1 | 180.0° | 180.0° |
| C1 | S | C | H | 60.0° | 60.0° |
| C1 | S | C | H2 | 60.0° | 60.0° |
| S | C1 | C2 | H3 | 0.4° | 0.2° |
| C1 | C2 | C3 | H3 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 1.9° | 0.6° |
| C2 | C1 | C6 | C5 | 1.4° | 0.0° |
| C2 | C1 | C6 | C7 | 176.7° | 180.0° |
| C1 | C2 | C3 | H4 | 178.1° | 180.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 1.4° | 0.6° |
| C3 | C2 | C1 | C6 | 0.5° | 0.3° |
| C2 | C3 | C4 | H5 | 178.6° | 179.7° |
| C3 | C4 | C5 | H5 | 180.0° | 179.6° |
| C3 | C4 | C5 | C6 | 0.6° | 0.4° |
| C3 | C4 | C5 | H6 | 179.4° | 179.7° |
| C4 | C3 | C2 | H3 | 178.1° | 179.7° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 2.0° | 0.1° |
| C4 | C5 | C6 | C7 | 176.3° | 179.9° |
| C5 | C4 | C3 | H4 | 178.6° | 179.9° |
| C5 | C6 | C1 | C7 | 178.2° | 180.0° |
| C5 | C6 | C7 | C8 | 108.9° | 95.0° |
| C6 | C5 | C4 | H5 | 179.4° | 180.0° |
| C5 | C6 | C7 | H7 | 11.4° | 25.0° |
| C5 | C6 | C7 | H8 | 130.8° | 145.0° |
| C1 | C6 | C7 | C8 | 72.9° | 85.0° |
| C1 | C6 | C5 | H6 | 178.0° | 179.9° |
| C1 | C6 | C7 | H7 | 166.8° | 155.0° |
| C1 | C6 | C7 | H8 | 47.4° | 35.0° |
| C6 | C1 | C2 | H3 | 179.5° | 180.0° |
| C6 | C7 | C8 | H7 | 120.3° | 120.0° |
| C6 | C7 | C8 | H8 | 120.3° | 120.0° |
| C6 | C7 | C8 | O | 11.0° | 0.0° |
| C6 | C7 | C8 | N | 171.1° | 180.0° |
| C7 | C6 | C5 | H6 | 3.7° | 0.1° |
| C6 | C7 | H7 | H8 | 119.1° | 120.0° |
| C7 | C8 | O | N | 177.8° | 180.0° |
| C7 | C8 | N | C9 | 6.3° | 0.0° |
| C7 | C8 | N | C14 | 178.8° | 180.0° |
| C8 | C7 | H7 | H8 | 119.0° | 120.0° |
| O | C8 | N | C9 | 171.6° | 180.0° |
| O | C8 | N | C14 | 3.3° | 0.1° |
| O | C8 | C7 | H7 | 109.2° | 120.0° |
| O | C8 | C7 | H8 | 131.4° | 120.0° |
| C8 | N | C9 | C14 | 175.2° | 180.0° |
| C8 | N | C9 | C10 | 127.6° | 126.3° |
| C8 | N | C14 | C12 | 125.1° | 126.3° |
| N | C8 | C7 | H7 | 68.6° | 60.0° |
| N | C8 | C7 | H8 | 50.7° | 60.0° |
| C8 | N | C9 | H10 | 112.1° | 6.5° |
| C8 | N | C9 | H9 | 7.2° | 113.8° |
| C8 | N | C14 | H17 | 115.1° | 113.8° |
| C8 | N | C14 | H18 | 5.4° | 6.5° |
| N | C9 | C10 | H10 | 120.3° | 119.8° |
| N | C9 | C10 | H9 | 120.4° | 120.0° |
| N | C9 | C10 | C11 | 51.1° | 54.7° |
| C9 | N | C14 | C12 | 59.4° | 53.6° |
| N | C9 | C10 | H11 | 171.2° | 65.3° |
| N | C9 | C10 | H12 | 69.0° | 174.6° |
| N | C9 | H10 | H9 | 118.9° | 120.4° |
| C9 | N | C14 | H17 | 60.3° | 66.2° |
| C9 | N | C14 | H18 | 179.2° | 173.4° |
| C9 | C10 | C11 | H11 | 120.1° | 120.0° |
| C9 | C10 | C11 | H12 | 120.1° | 120.0° |
| C9 | C10 | C11 | C12 | 52.6° | 61.4° |
| C10 | C9 | N | C14 | 57.3° | 53.6° |
| C9 | C10 | H11 | H12 | 119.6° | 120.2° |
| C9 | C10 | C11 | H13 | 67.8° | 58.7° |
| C9 | C10 | C11 | H14 | 173.0° | 178.6° |
| C10 | C9 | H10 | H9 | 118.9° | 120.3° |
| C10 | C11 | C12 | H13 | 120.4° | 120.1° |
| C10 | C11 | C12 | H14 | 120.4° | 120.0° |
| C10 | C11 | C12 | F | 61.7° | 58.6° |
| C10 | C11 | C12 | C13 | 176.8° | 178.7° |
| C10 | C11 | C12 | C14 | 56.6° | 61.4° |
| C11 | C10 | H11 | H12 | 119.6° | 120.0° |
| C10 | C11 | H13 | H14 | 118.8° | 120.0° |
| C11 | C10 | C9 | H10 | 69.2° | 174.5° |
| C11 | C10 | C9 | H9 | 171.5° | 65.3° |
| C11 | C12 | F | C13 | 122.2° | 120.1° |
| C11 | C12 | F | C14 | 118.7° | 119.8° |
| C11 | C12 | C13 | C14 | 121.2° | 119.8° |
| C11 | C12 | C13 | N1 | 110.4° | 175.1° |
| C11 | C12 | C13 | O1 | 69.7° | 4.9° |
| C11 | C12 | C14 | N | 58.0° | 54.7° |
| C12 | C11 | C10 | H11 | 172.7° | 58.6° |
| C12 | C11 | C10 | H12 | 67.5° | 178.6° |
| C12 | C11 | H13 | H14 | 118.9° | 119.9° |
| C11 | C12 | C14 | H17 | 61.8° | 65.1° |
| C11 | C12 | C14 | H18 | 177.7° | 174.6° |
| F | C12 | C13 | C14 | 119.8° | 120.1° |
| F | C12 | C13 | N1 | 8.7° | 54.9° |
| F | C12 | C13 | O1 | 171.3° | 125.0° |
| F | C12 | C14 | N | 58.6° | 65.3° |
| F | C12 | C11 | H13 | 178.0° | 178.6° |
| F | C12 | C11 | H14 | 58.7° | 61.5° |
| F | C12 | C14 | H17 | 178.4° | 174.9° |
| F | C12 | C14 | H18 | 61.1° | 54.6° |
| C12 | C13 | N1 | O1 | 179.9° | 180.0° |
| C13 | C12 | C14 | N | 179.5° | 174.6° |
| C12 | C13 | N1 | H16 | 180.0° | 180.0° |
| C12 | C13 | N1 | H15 | 0.1° | 0.3° |
| C13 | C12 | C11 | H13 | 56.4° | 61.2° |
| C13 | C12 | C11 | H14 | 62.8° | 58.7° |
| C13 | C12 | C14 | H17 | 60.7° | 54.8° |
| C13 | C12 | C14 | H18 | 59.8° | 65.5° |
| N1 | C13 | C12 | C14 | 128.5° | 65.1° |
| C13 | N1 | H16 | H15 | 180.0° | 179.7° |
| O1 | C13 | C12 | C14 | 51.5° | 114.9° |
| O1 | C13 | N1 | H16 | 0.0° | 0.0° |
| O1 | C13 | N1 | H15 | 180.0° | 179.7° |
| C12 | C14 | N | H17 | 119.8° | 119.9° |
| C12 | C14 | N | H18 | 119.7° | 119.8° |
| C14 | C12 | C11 | H13 | 63.8° | 58.7° |
| C14 | C12 | C11 | H14 | 177.0° | 178.6° |
| C12 | C14 | H17 | H18 | 120.7° | 120.3° |
| C14 | N | C9 | H10 | 63.1° | 173.4° |
| C14 | N | C9 | H9 | 177.6° | 66.2° |
| N | C14 | H17 | H18 | 120.7° | 120.4° |
| H5 | C4 | C5 | H6 | 0.6° | 0.1° |
| H5 | C4 | C3 | H4 | 1.4° | 0.3° |
| H11 | C10 | C11 | H13 | 52.3° | 178.6° |
| H11 | C10 | C11 | H14 | 66.9° | 61.4° |
| H11 | C10 | C9 | H10 | 50.9° | 54.5° |
| H11 | C10 | C9 | H9 | 68.4° | 174.8° |
| H12 | C10 | C11 | H13 | 172.1° | 61.4° |
| H12 | C10 | C11 | H14 | 52.8° | 58.6° |
| H12 | C10 | C9 | H10 | 170.6° | 65.6° |
| H12 | C10 | C9 | H9 | 51.3° | 54.7° |
| H1 | C | H | H2 | 120.0° | 120.0° |
| H4 | C3 | C2 | H3 | 1.9° | 0.3° |
