A1B3E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.87Å | |
| 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 | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| O | C8 | doub | 1.21Å | 1.17Å | |
| C8 | N | sing | 1.35Å | 1.36Å | |
| N | C9 | sing | 1.47Å | 1.46Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.60Å | |
| C13 | F | sing | 1.40Å | 1.32Å | |
| C14 | C12 | sing | 1.53Å | 1.53Å | |
| N | C14 | sing | 1.47Å | 1.47Å | |
| 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 | |
| C13 | H17 | 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 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | 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 | 103.7° | 103.0° |
| S | C | H2 | 109.5° | 109.5° |
| S | C | H1 | 109.4° | 109.5° |
| S | C | H3 | 109.5° | 109.5° |
| S | C1 | C2 | 123.3° | 120.1° |
| S | C1 | C6 | 116.0° | 120.0° |
| C1 | C2 | C3 | 119.6° | 119.9° |
| C2 | C1 | C6 | 120.7° | 119.8° |
| C1 | C2 | H4 | 120.2° | 120.0° |
| C2 | C3 | C4 | 120.2° | 120.1° |
| C2 | C3 | H5 | 119.9° | 119.9° |
| C3 | C2 | H4 | 120.2° | 120.1° |
| C3 | C4 | C5 | 120.5° | 120.2° |
| C3 | C4 | H6 | 119.8° | 119.9° |
| C4 | C3 | H5 | 119.9° | 120.0° |
| C4 | C5 | C6 | 120.9° | 120.1° |
| C5 | C4 | H6 | 119.8° | 119.9° |
| C4 | C5 | H7 | 119.6° | 120.0° |
| C5 | C6 | C1 | 118.0° | 119.9° |
| C5 | C6 | C7 | 119.6° | 120.0° |
| C6 | C5 | H7 | 119.5° | 119.9° |
| C1 | C6 | C7 | 122.1° | 120.1° |
| C6 | C7 | C8 | 113.4° | 109.5° |
| C6 | C7 | H8 | 108.5° | 109.6° |
| C6 | C7 | H9 | 108.5° | 109.5° |
| C7 | C8 | O | 116.6° | 120.0° |
| C7 | C8 | N | 122.6° | 120.0° |
| C8 | C7 | H8 | 108.5° | 109.5° |
| C8 | C7 | H9 | 108.5° | 109.4° |
| O | C8 | N | 120.8° | 120.0° |
| C8 | N | C9 | 121.2° | 120.7° |
| C8 | N | C14 | 123.6° | 120.6° |
| N | C9 | C10 | 108.1° | 108.8° |
| C9 | N | C14 | 115.2° | 118.7° |
| N | C9 | H10 | 109.8° | 109.6° |
| N | C9 | H11 | 109.8° | 109.7° |
| C9 | C10 | C11 | 110.8° | 109.3° |
| C9 | C10 | H12 | 109.2° | 109.5° |
| C9 | C10 | H13 | 109.2° | 109.5° |
| C10 | C9 | H10 | 109.8° | 109.6° |
| C10 | C9 | H11 | 109.8° | 109.6° |
| C10 | C11 | C12 | 113.0° | 109.6° |
| C11 | C10 | H12 | 109.1° | 109.5° |
| C11 | C10 | H13 | 109.1° | 109.5° |
| C10 | C11 | H14 | 108.6° | 109.5° |
| C10 | C11 | H15 | 108.6° | 109.4° |
| C11 | C12 | C13 | 107.0° | 109.5° |
| C11 | C12 | C14 | 109.1° | 109.3° |
| C11 | C12 | H | 107.5° | 109.4° |
| C12 | C11 | H14 | 108.6° | 109.5° |
| C12 | C11 | H15 | 108.6° | 109.5° |
| C12 | C13 | F | 117.4° | 109.5° |
| C13 | C12 | C14 | 118.6° | 109.5° |
| C12 | C13 | H16 | 107.5° | 109.5° |
| C12 | C13 | H17 | 107.4° | 109.5° |
| C13 | C12 | H | 106.7° | 109.5° |
| F | C13 | H16 | 107.5° | 109.4° |
| F | C13 | H17 | 107.5° | 109.4° |
| C12 | C14 | N | 113.5° | 108.8° |
| C14 | C12 | H | 107.5° | 109.5° |
| C12 | C14 | H18 | 108.4° | 109.6° |
| C12 | C14 | H19 | 108.5° | 109.6° |
| N | C14 | H18 | 108.5° | 109.6° |
| N | C14 | H19 | 108.4° | 109.6° |
| H8 | C7 | H9 | 109.5° | 109.4° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H16 | C13 | H17 | 109.4° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.4° |
| H10 | C9 | H11 | 109.5° | 109.6° |
| H18 | C14 | H19 | 109.4° | 109.6° |
| H2 | C | H1 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H1 | C | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | C2 | 2.2° | 0.0° |
| C | S | C1 | C6 | 178.0° | 179.8° |
| S | C | H2 | H1 | 120.0° | 120.0° |
| S | C | H2 | H3 | 120.0° | 120.0° |
| S | C | H1 | H3 | 120.0° | 120.0° |
| S | C1 | C2 | C6 | 179.8° | 179.8° |
| S | C1 | C2 | C3 | 176.4° | 180.0° |
| S | C1 | C6 | C5 | 175.6° | 179.8° |
| S | C1 | C6 | C7 | 10.5° | 0.3° |
| C1 | S | C | H2 | 180.0° | 180.0° |
| C1 | S | C | H1 | 60.0° | 59.9° |
| C1 | S | C | H3 | 60.0° | 60.0° |
| S | C1 | C2 | H4 | 3.6° | 0.2° |
| C1 | C2 | C3 | H4 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.4° | 0.5° |
| C2 | C1 | C6 | C5 | 4.2° | 0.0° |
| C2 | C1 | C6 | C7 | 169.7° | 180.0° |
| C1 | C2 | C3 | H5 | 179.5° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 3.4° | 0.5° |
| C3 | C2 | C1 | C6 | 3.4° | 0.2° |
| C2 | C3 | C4 | H6 | 176.6° | 179.8° |
| C3 | C4 | C5 | H6 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 2.5° | 0.3° |
| C3 | C4 | C5 | H7 | 177.5° | 179.7° |
| C4 | C3 | C2 | H4 | 179.5° | 179.7° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 1.3° | 0.0° |
| C4 | C5 | C6 | C7 | 172.7° | 180.0° |
| C5 | C4 | C3 | H5 | 176.6° | 180.0° |
| C5 | C6 | C1 | C7 | 173.9° | 180.0° |
| C5 | C6 | C7 | C8 | 106.8° | 95.0° |
| C6 | C5 | C4 | H6 | 177.5° | 180.0° |
| C5 | C6 | C7 | H8 | 13.7° | 25.0° |
| C5 | C6 | C7 | H9 | 132.6° | 145.0° |
| C1 | C6 | C7 | C8 | 79.4° | 85.0° |
| C1 | C6 | C5 | H7 | 178.7° | 180.0° |
| C1 | C6 | C7 | H8 | 160.0° | 154.9° |
| C1 | C6 | C7 | H9 | 41.2° | 35.0° |
| C6 | C1 | C2 | H4 | 176.6° | 180.0° |
| C6 | C7 | C8 | H8 | 120.6° | 120.1° |
| C6 | C7 | C8 | H9 | 120.6° | 120.0° |
| C6 | C7 | C8 | O | 12.9° | 0.1° |
| C6 | C7 | C8 | N | 167.6° | 180.0° |
| C7 | C6 | C5 | H7 | 7.2° | 0.0° |
| C6 | C7 | H8 | H9 | 118.2° | 120.0° |
| C7 | C8 | O | N | 179.6° | 180.0° |
| C7 | C8 | N | C9 | 3.8° | 0.0° |
| C7 | C8 | N | C14 | 178.8° | 180.0° |
| C8 | C7 | H8 | H9 | 118.2° | 119.9° |
| O | C8 | N | C9 | 176.6° | 180.0° |
| O | C8 | N | C14 | 0.7° | 0.0° |
| O | C8 | C7 | H8 | 107.7° | 120.1° |
| O | C8 | C7 | H9 | 133.4° | 120.0° |
| C8 | N | C9 | C14 | 177.6° | 180.0° |
| C8 | N | C9 | C10 | 120.1° | 126.3° |
| C8 | N | C14 | C12 | 123.0° | 126.4° |
| N | C8 | C7 | H8 | 71.9° | 59.9° |
| N | C8 | C7 | H9 | 47.0° | 60.0° |
| C8 | N | C9 | H10 | 120.1° | 6.6° |
| C8 | N | C9 | H11 | 0.3° | 113.8° |
| C8 | N | C14 | H18 | 116.4° | 113.8° |
| C8 | N | C14 | H19 | 2.4° | 6.5° |
| N | C9 | C10 | H10 | 119.8° | 119.8° |
| N | C9 | C10 | H11 | 119.8° | 120.0° |
| N | C9 | C10 | C11 | 57.5° | 54.7° |
| C9 | N | C14 | C12 | 54.5° | 53.6° |
| N | C9 | C10 | H12 | 177.7° | 65.3° |
| N | C9 | C10 | H13 | 62.7° | 174.6° |
| N | C9 | H10 | H11 | 120.6° | 120.4° |
| C9 | N | C14 | H18 | 66.1° | 66.2° |
| C9 | N | C14 | H19 | 175.1° | 173.5° |
| C9 | C10 | C11 | H12 | 120.2° | 120.0° |
| C9 | C10 | C11 | H13 | 120.2° | 120.0° |
| C9 | C10 | C11 | C12 | 57.1° | 61.4° |
| C10 | C9 | N | C14 | 57.5° | 53.7° |
| C9 | C10 | H12 | H13 | 119.4° | 120.1° |
| C9 | C10 | C11 | H14 | 63.5° | 58.7° |
| C9 | C10 | C11 | H15 | 177.6° | 178.6° |
| C10 | C9 | H10 | H11 | 120.6° | 120.3° |
| C10 | C11 | C12 | H14 | 120.5° | 120.0° |
| C10 | C11 | C12 | H15 | 120.5° | 120.0° |
| C10 | C11 | C12 | C13 | 179.9° | 178.7° |
| C10 | C11 | C12 | C14 | 50.5° | 61.4° |
| C11 | C10 | H12 | H13 | 119.4° | 120.1° |
| C10 | C11 | C12 | H | 65.8° | 58.6° |
| C10 | C11 | H14 | H15 | 118.4° | 119.9° |
| C11 | C10 | C9 | H10 | 62.3° | 174.4° |
| C11 | C10 | C9 | H11 | 177.3° | 65.3° |
| C11 | C12 | C13 | C14 | 123.7° | 119.9° |
| C11 | C12 | C13 | H | 114.9° | 120.0° |
| C11 | C12 | C13 | F | 112.2° | 180.0° |
| C11 | C12 | C14 | H | 116.3° | 119.9° |
| C11 | C12 | C14 | N | 48.1° | 54.6° |
| C12 | C11 | C10 | H12 | 177.3° | 58.6° |
| C12 | C11 | C10 | H13 | 63.1° | 178.7° |
| C11 | C12 | C13 | H16 | 8.9° | 60.1° |
| C11 | C12 | C13 | H17 | 126.6° | 60.0° |
| C12 | C11 | H14 | H15 | 118.4° | 120.0° |
| C11 | C12 | C14 | H18 | 72.5° | 65.2° |
| C11 | C12 | C14 | H19 | 168.8° | 174.5° |
| C12 | C13 | F | H16 | 121.2° | 120.0° |
| C12 | C13 | F | H17 | 121.1° | 120.0° |
| C13 | C12 | C14 | H | 121.0° | 120.2° |
| C13 | C12 | C14 | N | 170.9° | 174.6° |
| C12 | C13 | H16 | H17 | 116.4° | 120.1° |
| C13 | C12 | C11 | H14 | 59.4° | 61.3° |
| C13 | C12 | C11 | H15 | 59.6° | 58.6° |
| C13 | C12 | C14 | H18 | 50.2° | 54.8° |
| C13 | C12 | C14 | H19 | 68.5° | 65.6° |
| F | C13 | C12 | C14 | 11.5° | 60.1° |
| F | C13 | H16 | H17 | 116.4° | 119.9° |
| F | C13 | C12 | H | 132.9° | 60.0° |
| C12 | C14 | N | H18 | 120.6° | 119.8° |
| C12 | C14 | N | H19 | 120.6° | 119.8° |
| C14 | C12 | C13 | H16 | 132.7° | 179.9° |
| C14 | C12 | C13 | H17 | 109.7° | 59.9° |
| C14 | C12 | C11 | H14 | 70.0° | 58.7° |
| C14 | C12 | C11 | H15 | 171.0° | 178.6° |
| C12 | C14 | H18 | H19 | 118.2° | 120.3° |
| N | C14 | C12 | H | 68.2° | 65.3° |
| C14 | N | C9 | H10 | 62.3° | 173.4° |
| C14 | N | C9 | H11 | 177.3° | 66.2° |
| N | C14 | H18 | H19 | 118.1° | 120.4° |
| H6 | C4 | C5 | H7 | 2.5° | 0.0° |
| H6 | C4 | C3 | H5 | 3.4° | 0.3° |
| H12 | C10 | C11 | H14 | 56.7° | 178.7° |
| H12 | C10 | C11 | H15 | 62.2° | 61.5° |
| H12 | C10 | C9 | H10 | 57.9° | 54.5° |
| H12 | C10 | C9 | H11 | 62.5° | 174.8° |
| H13 | C10 | C11 | H14 | 176.3° | 61.3° |
| H13 | C10 | C11 | H15 | 57.4° | 58.6° |
| H13 | C10 | C9 | H10 | 177.5° | 65.6° |
| H13 | C10 | C9 | H11 | 57.1° | 54.7° |
| H16 | C13 | C12 | H | 106.0° | 59.9° |
| H17 | C13 | C12 | H | 11.7° | 180.0° |
| H | C12 | C11 | H14 | 173.7° | 178.6° |
| H | C12 | C11 | H15 | 54.7° | 61.4° |
| H | C12 | C14 | H18 | 171.2° | 175.0° |
| H | C12 | C14 | H19 | 52.4° | 54.6° |
| H2 | C | H1 | H3 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 0.5° | 0.2° |
