A1B3C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.77Å | |
| 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 | 1.36Å | 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 | 1.51Å | |
| O | C8 | doub | 1.21Å | 1.21Å | |
| C8 | N | sing | 1.35Å | 1.34Å | |
| N | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.45Å | |
| F | C13 | sing | 1.40Å | 1.35Å | |
| C13 | F1 | sing | 1.40Å | 1.36Å | |
| C14 | C12 | sing | 1.53Å | 1.51Å | |
| N | C14 | sing | 1.47Å | 1.46Å | |
| 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 | |
| C12 | H | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | 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 | H2 | 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 | 105.8° | 103.0° |
| S | C | H1 | 109.5° | 109.4° |
| S | C | H2 | 109.5° | 109.5° |
| S | C | H3 | 109.5° | 109.5° |
| S | C1 | C2 | 124.2° | 120.1° |
| S | C1 | C6 | 115.6° | 120.1° |
| C1 | C2 | C3 | 120.4° | 119.9° |
| C2 | C1 | C6 | 119.5° | 119.8° |
| C1 | C2 | H4 | 119.8° | 120.0° |
| C2 | C3 | C4 | 120.2° | 120.1° |
| C2 | C3 | H5 | 119.9° | 119.9° |
| C3 | C2 | H4 | 119.8° | 120.1° |
| C3 | C4 | C5 | 119.8° | 120.1° |
| C3 | C4 | H6 | 120.1° | 120.0° |
| C4 | C3 | H5 | 119.9° | 120.0° |
| C4 | C5 | C6 | 121.1° | 120.1° |
| C5 | C4 | H6 | 120.1° | 119.9° |
| C4 | C5 | H7 | 119.4° | 119.9° |
| C5 | C6 | C1 | 118.5° | 119.9° |
| C5 | C6 | C7 | 119.0° | 120.1° |
| C6 | C5 | H7 | 119.4° | 120.0° |
| C1 | C6 | C7 | 121.5° | 120.0° |
| C6 | C7 | C8 | 112.1° | 109.5° |
| C6 | C7 | H8 | 108.8° | 109.5° |
| C6 | C7 | H9 | 108.8° | 109.5° |
| C7 | C8 | O | 122.5° | 120.0° |
| C7 | C8 | N | 115.0° | 120.0° |
| C8 | C7 | H8 | 108.8° | 109.4° |
| C8 | C7 | H9 | 108.8° | 109.5° |
| O | C8 | N | 122.3° | 120.0° |
| C8 | N | C9 | 125.7° | 120.6° |
| C8 | N | C14 | 120.5° | 120.6° |
| N | C9 | C10 | 111.3° | 108.8° |
| C9 | N | C14 | 113.8° | 118.7° |
| N | C9 | H11 | 109.0° | 109.6° |
| N | C9 | H10 | 109.0° | 109.7° |
| C9 | C10 | C11 | 110.9° | 109.4° |
| C9 | C10 | H12 | 109.1° | 109.5° |
| C9 | C10 | H13 | 109.1° | 109.5° |
| C10 | C9 | H11 | 109.0° | 109.6° |
| C10 | C9 | H10 | 109.0° | 109.6° |
| C10 | C11 | C12 | 112.1° | 109.5° |
| C11 | C10 | H12 | 109.1° | 109.5° |
| C11 | C10 | H13 | 109.1° | 109.5° |
| C10 | C11 | H14 | 108.8° | 109.4° |
| C10 | C11 | H15 | 108.8° | 109.5° |
| C11 | C12 | C13 | 110.7° | 109.5° |
| C11 | C12 | C14 | 109.2° | 109.3° |
| C11 | C12 | H | 108.9° | 109.5° |
| C12 | C11 | H14 | 108.8° | 109.5° |
| C12 | C11 | H15 | 108.8° | 109.5° |
| C12 | C13 | F | 109.4° | 109.4° |
| C12 | C13 | F1 | 110.1° | 109.4° |
| C13 | C12 | C14 | 108.6° | 109.5° |
| C12 | C13 | H16 | 109.6° | 109.5° |
| C13 | C12 | H | 110.1° | 109.5° |
| F | C13 | F1 | 105.7° | 109.5° |
| F | C13 | H16 | 111.1° | 109.5° |
| F1 | C13 | H16 | 110.8° | 109.5° |
| C12 | C14 | N | 107.3° | 108.8° |
| C14 | C12 | H | 109.2° | 109.5° |
| C12 | C14 | H17 | 110.1° | 109.6° |
| C12 | C14 | H18 | 110.0° | 109.6° |
| N | C14 | H17 | 110.0° | 109.6° |
| N | C14 | H18 | 110.0° | 109.7° |
| H8 | C7 | H9 | 109.5° | 109.4° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.4° | 109.4° |
| H11 | C9 | H10 | 109.5° | 109.6° |
| H17 | C14 | H18 | 109.5° | 109.6° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H3 | 109.4° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | C2 | 33.2° | 0.0° |
| C | S | C1 | C6 | 156.1° | 179.8° |
| S | C | H1 | H2 | 120.0° | 120.0° |
| S | C | H1 | H3 | 120.0° | 120.0° |
| S | C | H2 | H3 | 120.0° | 120.0° |
| S | C1 | C2 | C6 | 170.4° | 179.8° |
| S | C1 | C2 | C3 | 166.7° | 180.0° |
| S | C1 | C6 | C5 | 163.6° | 179.8° |
| S | C1 | C6 | C7 | 28.2° | 0.3° |
| C1 | S | C | H1 | 180.0° | 180.0° |
| C1 | S | C | H2 | 60.0° | 60.0° |
| C1 | S | C | H3 | 60.0° | 60.0° |
| S | C1 | C2 | H4 | 13.3° | 0.2° |
| C1 | C2 | C3 | H4 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 2.0° | 0.4° |
| C2 | C1 | C6 | C5 | 7.6° | 0.0° |
| C2 | C1 | C6 | C7 | 160.6° | 179.9° |
| C1 | C2 | C3 | H5 | 178.0° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.6° |
| C2 | C3 | C4 | C5 | 3.6° | 0.4° |
| C3 | C2 | C1 | C6 | 3.7° | 0.2° |
| C2 | C3 | C4 | H6 | 176.4° | 179.8° |
| C3 | C4 | C5 | H6 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.6° | 0.2° |
| C3 | C4 | C5 | H7 | 179.4° | 179.8° |
| C4 | C3 | C2 | H4 | 178.0° | 179.7° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 6.2° | 0.0° |
| C4 | C5 | C6 | C7 | 162.4° | 180.0° |
| C5 | C4 | C3 | H5 | 176.4° | 180.0° |
| C5 | C6 | C1 | C7 | 168.3° | 179.9° |
| C5 | C6 | C7 | C8 | 98.2° | 95.0° |
| C6 | C5 | C4 | H6 | 179.4° | 180.0° |
| C5 | C6 | C7 | H8 | 22.2° | 25.0° |
| C5 | C6 | C7 | H9 | 141.4° | 144.9° |
| C1 | C6 | C7 | C8 | 93.6° | 85.1° |
| C1 | C6 | C5 | H7 | 173.8° | 180.0° |
| C1 | C6 | C7 | H8 | 146.0° | 155.0° |
| C1 | C6 | C7 | H9 | 26.8° | 35.0° |
| C6 | C1 | C2 | H4 | 176.3° | 180.0° |
| C6 | C7 | C8 | H8 | 120.4° | 120.0° |
| C6 | C7 | C8 | H9 | 120.4° | 120.1° |
| C6 | C7 | C8 | O | 1.2° | 0.1° |
| C6 | C7 | C8 | N | 177.8° | 180.0° |
| C7 | C6 | C5 | H7 | 17.6° | 0.0° |
| C6 | C7 | H8 | H9 | 118.8° | 120.0° |
| C7 | C8 | O | N | 176.3° | 179.9° |
| C7 | C8 | N | C9 | 5.5° | 0.1° |
| C7 | C8 | N | C14 | 172.6° | 180.0° |
| C8 | C7 | H8 | H9 | 118.8° | 120.0° |
| O | C8 | N | C9 | 171.0° | 180.0° |
| O | C8 | N | C14 | 10.9° | 0.1° |
| O | C8 | C7 | H8 | 119.1° | 120.0° |
| O | C8 | C7 | H9 | 121.6° | 120.0° |
| C8 | N | C9 | C14 | 178.3° | 180.0° |
| C8 | N | C9 | C10 | 120.6° | 126.4° |
| C8 | N | C14 | C12 | 115.1° | 126.4° |
| N | C8 | C7 | H8 | 57.4° | 60.1° |
| N | C8 | C7 | H9 | 61.9° | 59.9° |
| C8 | N | C9 | H11 | 119.1° | 6.6° |
| C8 | N | C9 | H10 | 0.3° | 113.8° |
| C8 | N | C14 | H17 | 125.2° | 113.8° |
| C8 | N | C14 | H18 | 4.5° | 6.6° |
| N | C9 | C10 | H11 | 120.3° | 119.8° |
| N | C9 | C10 | H10 | 120.3° | 119.9° |
| N | C9 | C10 | C11 | 49.0° | 54.6° |
| C9 | N | C14 | C12 | 63.2° | 53.6° |
| N | C9 | C10 | H12 | 169.2° | 65.3° |
| N | C9 | C10 | H13 | 71.2° | 174.6° |
| N | C9 | H11 | H10 | 119.2° | 120.4° |
| C9 | N | C14 | H17 | 56.4° | 66.2° |
| C9 | N | C14 | H18 | 177.1° | 173.5° |
| C9 | C10 | C11 | H12 | 120.2° | 120.0° |
| C9 | C10 | C11 | H13 | 120.2° | 120.0° |
| C9 | C10 | C11 | C12 | 50.2° | 61.3° |
| C10 | C9 | N | C14 | 57.6° | 53.6° |
| C9 | C10 | H12 | H13 | 119.3° | 120.1° |
| C9 | C10 | C11 | H14 | 70.2° | 58.6° |
| C9 | C10 | C11 | H15 | 170.6° | 178.6° |
| C10 | C9 | H11 | H10 | 119.1° | 120.3° |
| C10 | C11 | C12 | H14 | 120.4° | 120.0° |
| C10 | C11 | C12 | H15 | 120.4° | 120.1° |
| C10 | C11 | C12 | C13 | 176.5° | 178.7° |
| C10 | C11 | C12 | C14 | 56.9° | 61.3° |
| C11 | C10 | H12 | H13 | 119.4° | 120.0° |
| C10 | C11 | C12 | H | 62.3° | 58.6° |
| C10 | C11 | H14 | H15 | 118.8° | 120.0° |
| C11 | C10 | C9 | H11 | 71.2° | 174.4° |
| C11 | C10 | C9 | H10 | 169.3° | 65.3° |
| C11 | C12 | C13 | C14 | 119.9° | 119.9° |
| C11 | C12 | C13 | H | 120.5° | 120.0° |
| C11 | C12 | C13 | F | 57.0° | 60.0° |
| C11 | C12 | C13 | F1 | 58.8° | 180.0° |
| C11 | C12 | C14 | H | 119.0° | 119.9° |
| C11 | C12 | C14 | N | 61.0° | 54.6° |
| C12 | C11 | C10 | H12 | 170.4° | 58.6° |
| C12 | C11 | C10 | H13 | 70.0° | 178.7° |
| C11 | C12 | C13 | H16 | 179.0° | 60.1° |
| C12 | C11 | H14 | H15 | 118.8° | 120.0° |
| C11 | C12 | C14 | H17 | 58.7° | 65.2° |
| C11 | C12 | C14 | H18 | 179.4° | 174.5° |
| C12 | C13 | F | F1 | 118.6° | 119.9° |
| C12 | C13 | F | H16 | 121.1° | 120.0° |
| C12 | C13 | F1 | H16 | 121.5° | 120.0° |
| C13 | C12 | C14 | H | 120.1° | 120.1° |
| C13 | C12 | C14 | N | 178.1° | 174.6° |
| C13 | C12 | C11 | H14 | 56.1° | 61.4° |
| C13 | C12 | C11 | H15 | 63.1° | 58.6° |
| C13 | C12 | C14 | H17 | 62.2° | 54.8° |
| C13 | C12 | C14 | H18 | 58.5° | 65.5° |
| F | C13 | F1 | H16 | 120.5° | 120.0° |
| F | C13 | C12 | C14 | 176.9° | 59.9° |
| F | C13 | C12 | H | 63.5° | 180.0° |
| F1 | C13 | C12 | C14 | 61.1° | 60.1° |
| F1 | C13 | C12 | H | 179.3° | 60.0° |
| C12 | C14 | N | H17 | 119.7° | 119.8° |
| C12 | C14 | N | H18 | 119.6° | 119.9° |
| C14 | C12 | C13 | H16 | 61.1° | 179.9° |
| C14 | C12 | C11 | H14 | 63.5° | 58.7° |
| C14 | C12 | C11 | H15 | 177.3° | 178.6° |
| C12 | C14 | H17 | H18 | 121.0° | 120.3° |
| N | C14 | C12 | H | 58.0° | 65.3° |
| C14 | N | C9 | H11 | 62.6° | 173.4° |
| C14 | N | C9 | H10 | 177.9° | 66.2° |
| N | C14 | H17 | H18 | 121.0° | 120.4° |
| H6 | C4 | C5 | H7 | 0.6° | 0.0° |
| H6 | C4 | C3 | H5 | 3.6° | 0.2° |
| H12 | C10 | C11 | H14 | 50.0° | 178.6° |
| H12 | C10 | C11 | H15 | 69.2° | 61.4° |
| H12 | C10 | C9 | H11 | 49.0° | 54.5° |
| H12 | C10 | C9 | H10 | 70.5° | 174.8° |
| H13 | C10 | C11 | H14 | 169.6° | 61.3° |
| H13 | C10 | C11 | H15 | 50.4° | 58.6° |
| H13 | C10 | C9 | H11 | 168.5° | 65.6° |
| H13 | C10 | C9 | H10 | 49.1° | 54.7° |
| H16 | C13 | C12 | H | 58.5° | 60.0° |
| H | C12 | C11 | H14 | 177.3° | 178.6° |
| H | C12 | C11 | H15 | 58.1° | 61.4° |
| H | C12 | C14 | H17 | 177.7° | 174.9° |
| H | C12 | C14 | H18 | 61.6° | 54.6° |
| H1 | C | H2 | H3 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 2.0° | 0.1° |
