A1B6D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.78Å | |
| 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 | 1.38Å | Aromatic |
| BR | C4 | sing | 1.89Å | 1.91Å | |
| 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 | C8 | sing | 1.51Å | 1.52Å | |
| O | C8 | doub | 1.21Å | 1.22Å | |
| C8 | N | sing | 1.35Å | 1.36Å | |
| N | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| N1 | C11 | sing | 1.35Å | 1.33Å | |
| C11 | O1 | doub | 1.21Å | 1.23Å | |
| C12 | C10 | sing | 1.53Å | 1.54Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| N | C14 | sing | 1.47Å | 1.48Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | S | C1 | 104.2° | 103.0° |
| S | C | H2 | 109.5° | 109.5° |
| S | C | H4 | 109.5° | 109.5° |
| S | C | H3 | 109.5° | 109.5° |
| S | C1 | C2 | 122.0° | 120.1° |
| S | C1 | C6 | 117.9° | 120.1° |
| C1 | C2 | C3 | 120.4° | 120.0° |
| C2 | C1 | C6 | 120.1° | 119.8° |
| C1 | C2 | H5 | 119.8° | 120.0° |
| C2 | C3 | C4 | 119.0° | 120.1° |
| C2 | C3 | H6 | 120.5° | 119.9° |
| C3 | C2 | H5 | 119.8° | 120.0° |
| C3 | C4 | BR | 119.5° | 119.9° |
| C3 | C4 | C5 | 121.5° | 120.1° |
| C4 | C3 | H6 | 120.5° | 120.0° |
| BR | C4 | C5 | 118.9° | 119.9° |
| C4 | C5 | C6 | 120.1° | 120.0° |
| C4 | C5 | H7 | 119.9° | 120.0° |
| C5 | C6 | C1 | 118.8° | 120.0° |
| C5 | C6 | C7 | 117.4° | 120.0° |
| C6 | C5 | H7 | 120.0° | 120.0° |
| C1 | C6 | C7 | 123.6° | 120.0° |
| C6 | C7 | C8 | 112.2° | 109.5° |
| C6 | C7 | H8 | 108.8° | 109.5° |
| C6 | C7 | H9 | 108.8° | 109.5° |
| C7 | C8 | O | 121.0° | 120.0° |
| C7 | C8 | N | 118.1° | 120.0° |
| C8 | C7 | H8 | 108.8° | 109.4° |
| C8 | C7 | H9 | 108.8° | 109.4° |
| O | C8 | N | 120.9° | 120.0° |
| C8 | N | C9 | 117.9° | 120.6° |
| C8 | N | C14 | 125.2° | 120.6° |
| N | C9 | C10 | 113.1° | 108.8° |
| C9 | N | C14 | 116.6° | 118.8° |
| N | C9 | H11 | 108.5° | 109.6° |
| N | C9 | H10 | 108.6° | 109.7° |
| C9 | C10 | C11 | 108.1° | 109.5° |
| C9 | C10 | C12 | 113.2° | 109.3° |
| C9 | C10 | H | 107.6° | 109.5° |
| C10 | C9 | H11 | 108.5° | 109.6° |
| C10 | C9 | H10 | 108.5° | 109.6° |
| C10 | C11 | N1 | 116.7° | 120.0° |
| C10 | C11 | O1 | 121.0° | 120.0° |
| C11 | C10 | C12 | 112.6° | 109.5° |
| C11 | C10 | H | 107.7° | 109.5° |
| N1 | C11 | O1 | 122.2° | 120.0° |
| C11 | N1 | H12 | 120.0° | 120.0° |
| C11 | N1 | H13 | 120.0° | 120.0° |
| C10 | C12 | C13 | 111.7° | 109.5° |
| C12 | C10 | H | 107.4° | 109.5° |
| C10 | C12 | H15 | 108.9° | 109.4° |
| C10 | C12 | H14 | 108.9° | 109.4° |
| C12 | C13 | C14 | 113.1° | 109.3° |
| C12 | C13 | H16 | 108.6° | 109.5° |
| C12 | C13 | H17 | 108.6° | 109.6° |
| C13 | C12 | H15 | 108.9° | 109.5° |
| C13 | C12 | H14 | 108.9° | 109.5° |
| C13 | C14 | N | 110.8° | 108.7° |
| C13 | C14 | C15 | 114.0° | 109.6° |
| C14 | C13 | H16 | 108.5° | 109.5° |
| C14 | C13 | H17 | 108.6° | 109.5° |
| C13 | C14 | H1 | 106.3° | 109.6° |
| N | C14 | C15 | 112.1° | 109.6° |
| N | C14 | H1 | 106.8° | 109.7° |
| C14 | C15 | H18 | 109.5° | 109.5° |
| C14 | C15 | H19 | 109.5° | 109.5° |
| C14 | C15 | H20 | 109.5° | 109.5° |
| C15 | C14 | H1 | 106.3° | 109.6° |
| H12 | N1 | H13 | 120.0° | 120.0° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H16 | C13 | H17 | 109.5° | 109.5° |
| H18 | C15 | H19 | 109.5° | 109.5° |
| H18 | C15 | H20 | 109.5° | 109.4° |
| H19 | C15 | H20 | 109.5° | 109.5° |
| H11 | C9 | H10 | 109.5° | 109.6° |
| H15 | C12 | H14 | 109.5° | 109.4° |
| H2 | C | H4 | 109.5° | 109.4° |
| H2 | C | H3 | 109.4° | 109.5° |
| H4 | C | H3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | C2 | 4.3° | 0.0° |
| C | S | C1 | C6 | 174.0° | 179.8° |
| S | C | H2 | H4 | 120.0° | 120.0° |
| S | C | H2 | H3 | 120.0° | 120.0° |
| S | C | H4 | H3 | 120.0° | 120.0° |
| S | C1 | C2 | C6 | 178.3° | 179.8° |
| S | C1 | C2 | C3 | 177.0° | 180.0° |
| S | C1 | C6 | C5 | 176.3° | 179.7° |
| S | C1 | C6 | C7 | 9.6° | 0.2° |
| C1 | S | C | H2 | 180.0° | 60.0° |
| C1 | S | C | H4 | 60.0° | 180.0° |
| C1 | S | C | H3 | 60.0° | 60.0° |
| S | C1 | C2 | H5 | 3.0° | 0.2° |
| C1 | C2 | C3 | H5 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.2° | 0.5° |
| C2 | C1 | C6 | C5 | 2.1° | 0.0° |
| C2 | C1 | C6 | C7 | 172.0° | 180.0° |
| C1 | C2 | C3 | H6 | 179.8° | 179.9° |
| C2 | C3 | C4 | H6 | 180.0° | 179.4° |
| C2 | C3 | C4 | BR | 179.1° | 179.8° |
| C2 | C3 | C4 | C5 | 0.0° | 0.5° |
| C3 | C2 | C1 | C6 | 1.3° | 0.2° |
| C3 | C4 | BR | C5 | 179.1° | 179.7° |
| C3 | C4 | C5 | C6 | 0.9° | 0.3° |
| C3 | C4 | C5 | H7 | 179.1° | 179.8° |
| C4 | C3 | C2 | H5 | 179.7° | 179.7° |
| BR | C4 | C5 | C6 | 180.0° | 180.0° |
| BR | C4 | C5 | H7 | 0.0° | 0.1° |
| BR | C4 | C3 | H6 | 0.9° | 0.4° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 1.9° | 0.0° |
| C4 | C5 | C6 | C7 | 172.5° | 179.9° |
| C5 | C4 | C3 | H6 | 180.0° | 180.0° |
| C5 | C6 | C1 | C7 | 174.1° | 179.9° |
| C5 | C6 | C7 | C8 | 117.9° | 95.0° |
| C5 | C6 | C7 | H8 | 2.5° | 25.0° |
| C5 | C6 | C7 | H9 | 121.7° | 145.0° |
| C1 | C6 | C7 | C8 | 68.0° | 85.0° |
| C1 | C6 | C5 | H7 | 178.1° | 180.0° |
| C1 | C6 | C7 | H8 | 171.6° | 155.0° |
| C1 | C6 | C7 | H9 | 52.5° | 34.9° |
| C6 | C1 | C2 | H5 | 178.7° | 180.0° |
| C6 | C7 | C8 | H8 | 120.4° | 120.0° |
| C6 | C7 | C8 | H9 | 120.4° | 120.0° |
| C6 | C7 | C8 | O | 33.1° | 0.0° |
| C6 | C7 | C8 | N | 145.8° | 180.0° |
| C7 | C6 | C5 | H7 | 7.4° | 0.0° |
| C6 | C7 | H8 | H9 | 118.7° | 120.1° |
| C7 | C8 | O | N | 178.8° | 179.9° |
| C7 | C8 | N | C9 | 176.4° | 5.7° |
| C7 | C8 | N | C14 | 10.3° | 174.3° |
| C8 | C7 | H8 | H9 | 118.8° | 119.9° |
| O | C8 | N | C9 | 4.7° | 174.3° |
| O | C8 | N | C14 | 168.5° | 5.8° |
| O | C8 | C7 | H8 | 87.4° | 120.0° |
| O | C8 | C7 | H9 | 153.4° | 120.1° |
| C8 | N | C9 | C14 | 173.8° | 180.0° |
| C8 | N | C9 | C10 | 162.8° | 126.3° |
| C8 | N | C14 | C13 | 140.9° | 126.3° |
| C8 | N | C14 | C15 | 90.5° | 6.6° |
| N | C8 | C7 | H8 | 93.8° | 60.0° |
| N | C8 | C7 | H9 | 25.4° | 60.0° |
| C8 | N | C9 | H11 | 76.7° | 6.5° |
| C8 | N | C9 | H10 | 42.3° | 113.8° |
| C8 | N | C14 | H1 | 25.5° | 113.9° |
| N | C9 | C10 | H11 | 120.5° | 119.8° |
| N | C9 | C10 | H10 | 120.5° | 120.0° |
| N | C9 | C10 | C11 | 179.0° | 174.6° |
| N | C9 | C10 | C12 | 55.5° | 54.6° |
| C9 | N | C14 | C13 | 32.4° | 53.6° |
| C9 | N | C14 | C15 | 96.2° | 173.4° |
| N | C9 | C10 | H | 63.0° | 65.3° |
| N | C9 | H11 | H10 | 118.4° | 120.4° |
| C9 | N | C14 | H1 | 147.8° | 66.2° |
| C9 | C10 | C11 | C12 | 125.8° | 119.9° |
| C9 | C10 | C11 | H | 116.0° | 120.1° |
| C9 | C10 | C11 | N1 | 68.0° | 60.1° |
| C9 | C10 | C11 | O1 | 108.1° | 119.9° |
| C9 | C10 | C12 | H | 118.7° | 120.0° |
| C9 | C10 | C12 | C13 | 27.5° | 61.4° |
| C10 | C9 | N | C14 | 23.4° | 53.6° |
| C10 | C9 | H11 | H10 | 118.3° | 120.3° |
| C9 | C10 | C12 | H15 | 92.8° | 58.7° |
| C9 | C10 | C12 | H14 | 147.9° | 178.6° |
| C10 | C11 | N1 | O1 | 176.0° | 180.0° |
| C11 | C10 | C12 | H | 118.4° | 120.1° |
| C11 | C10 | C12 | C13 | 150.5° | 178.6° |
| C10 | C11 | N1 | H12 | 176.0° | 0.0° |
| C10 | C11 | N1 | H13 | 4.0° | 179.8° |
| C11 | C10 | C9 | H11 | 60.4° | 65.6° |
| C11 | C10 | C9 | H10 | 58.5° | 54.6° |
| C11 | C10 | C12 | H15 | 30.2° | 61.3° |
| C11 | C10 | C12 | H14 | 89.1° | 58.6° |
| N1 | C11 | C10 | C12 | 57.8° | 179.9° |
| C11 | N1 | H12 | H13 | 180.0° | 179.8° |
| N1 | C11 | C10 | H | 176.0° | 60.0° |
| O1 | C11 | C10 | C12 | 126.2° | 0.0° |
| O1 | C11 | N1 | H12 | 0.0° | 180.0° |
| O1 | C11 | N1 | H13 | 180.0° | 0.3° |
| O1 | C11 | C10 | H | 7.9° | 120.0° |
| C10 | C12 | C13 | H15 | 120.3° | 120.0° |
| C10 | C12 | C13 | H14 | 120.3° | 120.0° |
| C10 | C12 | C13 | C14 | 28.0° | 61.4° |
| C10 | C12 | C13 | H16 | 92.5° | 178.7° |
| C10 | C12 | C13 | H17 | 148.6° | 58.6° |
| C12 | C10 | C9 | H11 | 65.0° | 174.4° |
| C12 | C10 | C9 | H10 | 176.1° | 65.3° |
| C10 | C12 | H15 | H14 | 119.0° | 119.9° |
| C12 | C13 | C14 | H16 | 120.5° | 119.9° |
| C12 | C13 | C14 | H17 | 120.6° | 120.0° |
| C12 | C13 | C14 | N | 60.0° | 54.7° |
| C12 | C13 | C14 | C15 | 67.5° | 174.4° |
| C13 | C12 | C10 | H | 91.1° | 58.6° |
| C12 | C13 | H16 | H17 | 118.4° | 120.1° |
| C13 | C12 | H15 | H14 | 119.0° | 120.0° |
| C12 | C13 | C14 | H1 | 175.8° | 65.2° |
| C13 | C14 | N | C15 | 128.6° | 119.8° |
| C13 | C14 | N | H1 | 115.4° | 119.8° |
| C13 | C14 | C15 | H1 | 116.7° | 120.3° |
| C14 | C13 | H16 | H17 | 118.4° | 120.1° |
| C13 | C14 | C15 | H18 | 180.0° | 65.5° |
| C13 | C14 | C15 | H19 | 60.0° | 174.5° |
| C13 | C14 | C15 | H20 | 60.0° | 54.5° |
| C14 | C13 | C12 | H15 | 148.4° | 58.6° |
| C14 | C13 | C12 | H14 | 92.3° | 178.6° |
| N | C14 | C15 | H1 | 116.4° | 120.5° |
| N | C14 | C13 | H16 | 60.5° | 174.6° |
| N | C14 | C13 | H17 | 179.4° | 65.4° |
| N | C14 | C15 | H18 | 53.1° | 53.8° |
| N | C14 | C15 | H19 | 173.1° | 66.3° |
| N | C14 | C15 | H20 | 66.9° | 173.7° |
| C14 | N | C9 | H11 | 97.1° | 173.4° |
| C14 | N | C9 | H10 | 143.9° | 66.2° |
| C15 | C14 | C13 | H16 | 172.0° | 65.7° |
| C15 | C14 | C13 | H17 | 53.1° | 54.4° |
| C14 | C15 | H18 | H19 | 120.0° | 120.0° |
| C14 | C15 | H18 | H20 | 120.0° | 120.0° |
| C14 | C15 | H19 | H20 | 120.0° | 120.0° |
| H | C10 | C9 | H11 | 176.5° | 54.5° |
| H | C10 | C9 | H10 | 57.5° | 174.7° |
| H | C10 | C12 | H15 | 148.5° | 178.6° |
| H | C10 | C12 | H14 | 29.2° | 61.4° |
| H16 | C13 | C12 | H15 | 27.9° | 61.3° |
| H16 | C13 | C12 | H14 | 147.2° | 58.7° |
| H16 | C13 | C14 | H1 | 55.2° | 54.7° |
| H17 | C13 | C12 | H15 | 91.1° | 178.6° |
| H17 | C13 | C12 | H14 | 28.2° | 61.4° |
| H17 | C13 | C14 | H1 | 63.7° | 174.7° |
| H18 | C15 | H19 | H20 | 120.0° | 119.9° |
| H18 | C15 | C14 | H1 | 63.2° | 174.3° |
| H19 | C15 | C14 | H1 | 56.8° | 54.2° |
| H20 | C15 | C14 | H1 | 176.8° | 65.8° |
| H2 | C | H4 | H3 | 120.0° | 120.0° |
| H6 | C3 | C2 | H5 | 0.2° | 0.3° |
