A1B52
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.79Å | |
| 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 | 1.90Å | |
| 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 | 1.23Å | |
| C8 | N | sing | 1.35Å | 1.36Å | |
| N | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| 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 | 1.53Å | |
| 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 | 1.52Å | |
| 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 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | 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 | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H2 | 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 | 104.0° | 103.0° |
| S | C | H3 | 109.5° | 109.5° |
| S | C | H4 | 109.5° | 109.5° |
| S | C | H2 | 109.4° | 109.5° |
| S | C1 | C2 | 121.9° | 120.1° |
| S | C1 | C6 | 117.9° | 120.1° |
| C1 | C2 | C3 | 120.3° | 119.9° |
| C2 | C1 | C6 | 120.2° | 119.8° |
| C1 | C2 | H5 | 119.8° | 120.0° |
| C2 | C3 | C4 | 119.0° | 120.1° |
| C2 | C3 | H6 | 120.5° | 120.0° |
| C3 | C2 | H5 | 119.8° | 120.1° |
| C3 | C4 | BR | 119.1° | 120.0° |
| C3 | C4 | C5 | 121.8° | 120.2° |
| C4 | C3 | H6 | 120.5° | 120.0° |
| BR | C4 | C5 | 119.0° | 119.9° |
| C4 | C5 | C6 | 119.9° | 120.0° |
| C4 | C5 | H7 | 120.1° | 120.0° |
| C5 | C6 | C1 | 118.6° | 120.0° |
| C5 | C6 | C7 | 117.6° | 120.0° |
| C6 | C5 | H7 | 120.1° | 119.9° |
| C1 | C6 | C7 | 123.5° | 120.0° |
| C6 | C7 | C8 | 111.9° | 109.5° |
| C6 | C7 | H8 | 108.9° | 109.5° |
| C6 | C7 | H9 | 108.8° | 109.5° |
| C7 | C8 | O | 120.2° | 120.0° |
| C7 | C8 | N | 118.2° | 120.0° |
| C8 | C7 | H8 | 108.8° | 109.4° |
| C8 | C7 | H9 | 108.9° | 109.5° |
| O | C8 | N | 121.5° | 120.0° |
| C8 | N | C9 | 119.3° | 120.7° |
| C8 | N | C14 | 124.1° | 120.6° |
| N | C9 | C10 | 112.6° | 108.8° |
| C9 | N | C14 | 116.3° | 118.8° |
| N | C9 | H11 | 108.7° | 109.6° |
| N | C9 | H10 | 108.7° | 109.7° |
| C9 | C10 | C11 | 113.4° | 109.5° |
| C9 | C10 | C12 | 107.9° | 109.4° |
| C9 | C10 | H | 108.0° | 109.5° |
| C10 | C9 | H11 | 108.7° | 109.5° |
| C10 | C9 | H10 | 108.7° | 109.6° |
| C10 | C11 | N1 | 116.8° | 120.0° |
| C10 | C11 | O1 | 121.0° | 120.0° |
| C11 | C10 | C12 | 111.3° | 109.5° |
| C11 | C10 | H | 108.1° | 109.5° |
| N1 | C11 | O1 | 122.1° | 120.0° |
| C11 | N1 | H12 | 120.0° | 120.0° |
| C11 | N1 | H13 | 120.0° | 120.0° |
| C10 | C12 | C13 | 110.1° | 109.5° |
| C12 | C10 | H | 108.0° | 109.5° |
| C10 | C12 | H15 | 109.3° | 109.5° |
| C10 | C12 | H14 | 109.3° | 109.5° |
| C12 | C13 | C14 | 112.3° | 109.3° |
| C12 | C13 | H17 | 108.8° | 109.5° |
| C12 | C13 | H16 | 108.7° | 109.5° |
| C13 | C12 | H15 | 109.3° | 109.4° |
| C13 | C12 | H14 | 109.3° | 109.5° |
| C13 | C14 | N | 111.0° | 108.8° |
| C13 | C14 | C15 | 112.1° | 109.6° |
| C14 | C13 | H17 | 108.7° | 109.5° |
| C14 | C13 | H16 | 108.7° | 109.6° |
| C13 | C14 | H1 | 107.1° | 109.6° |
| N | C14 | C15 | 111.5° | 109.6° |
| N | C14 | H1 | 107.7° | 109.7° |
| C14 | C15 | H18 | 109.5° | 109.5° |
| C14 | C15 | H20 | 109.4° | 109.5° |
| C14 | C15 | H19 | 109.5° | 109.4° |
| C15 | C14 | H1 | 107.2° | 109.6° |
| H12 | N1 | H13 | 120.0° | 120.0° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H17 | C13 | H16 | 109.5° | 109.4° |
| H18 | C15 | H20 | 109.5° | 109.5° |
| H18 | C15 | H19 | 109.4° | 109.4° |
| H20 | C15 | H19 | 109.5° | 109.5° |
| H11 | C9 | H10 | 109.5° | 109.6° |
| H15 | C12 | H14 | 109.5° | 109.4° |
| H3 | C | H4 | 109.5° | 109.5° |
| H3 | C | H2 | 109.4° | 109.5° |
| H4 | C | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | C2 | 0.8° | 0.0° |
| C | S | C1 | C6 | 177.1° | 179.7° |
| S | C | H3 | H4 | 120.0° | 120.0° |
| S | C | H3 | H2 | 120.0° | 120.0° |
| S | C | H4 | H2 | 120.0° | 120.0° |
| S | C1 | C2 | C6 | 177.9° | 179.8° |
| S | C1 | C2 | C3 | 176.0° | 180.0° |
| S | C1 | C6 | C5 | 174.8° | 179.8° |
| S | C1 | C6 | C7 | 11.6° | 0.2° |
| C1 | S | C | H3 | 180.0° | 60.0° |
| C1 | S | C | H4 | 60.0° | 180.0° |
| C1 | S | C | H2 | 60.0° | 60.0° |
| S | C1 | C2 | H5 | 4.0° | 0.2° |
| C1 | C2 | C3 | H5 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.0° | 0.5° |
| C2 | C1 | C6 | C5 | 3.1° | 0.0° |
| C2 | C1 | C6 | C7 | 170.5° | 180.0° |
| C1 | C2 | C3 | H6 | 179.9° | 180.0° |
| C2 | C3 | C4 | H6 | 180.0° | 179.5° |
| C2 | C3 | C4 | BR | 178.5° | 179.8° |
| C2 | C3 | C4 | C5 | 0.7° | 0.5° |
| C3 | C2 | C1 | C6 | 1.9° | 0.2° |
| C3 | C4 | BR | C5 | 179.3° | 179.7° |
| C3 | C4 | C5 | C6 | 0.5° | 0.3° |
| C3 | C4 | C5 | H7 | 179.4° | 179.7° |
| C4 | C3 | C2 | H5 | 180.0° | 179.7° |
| BR | C4 | C5 | C6 | 179.8° | 180.0° |
| BR | C4 | C5 | H7 | 0.2° | 0.0° |
| BR | C4 | C3 | H6 | 1.5° | 0.3° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 2.4° | 0.0° |
| C4 | C5 | C6 | C7 | 171.5° | 180.0° |
| C5 | C4 | C3 | H6 | 179.2° | 180.0° |
| C5 | C6 | C1 | C7 | 173.6° | 180.0° |
| C5 | C6 | C7 | C8 | 117.4° | 95.0° |
| C5 | C6 | C7 | H8 | 3.0° | 25.0° |
| C5 | C6 | C7 | H9 | 122.3° | 145.0° |
| C1 | C6 | C7 | C8 | 69.0° | 85.0° |
| C1 | C6 | C5 | H7 | 177.5° | 180.0° |
| C1 | C6 | C7 | H8 | 170.6° | 155.0° |
| C1 | C6 | C7 | H9 | 51.4° | 35.0° |
| C6 | C1 | C2 | H5 | 178.1° | 180.0° |
| C6 | C7 | C8 | H8 | 120.4° | 120.0° |
| C6 | C7 | C8 | H9 | 120.4° | 120.0° |
| C6 | C7 | C8 | O | 26.7° | 0.0° |
| C6 | C7 | C8 | N | 151.6° | 180.0° |
| C7 | C6 | C5 | H7 | 8.5° | 0.0° |
| C6 | C7 | H8 | H9 | 118.9° | 120.0° |
| C7 | C8 | O | N | 178.2° | 180.0° |
| C7 | C8 | N | C9 | 171.7° | 5.0° |
| C7 | C8 | N | C14 | 1.2° | 174.9° |
| C8 | C7 | H8 | H9 | 118.9° | 120.0° |
| O | C8 | N | C9 | 6.6° | 174.9° |
| O | C8 | N | C14 | 179.5° | 5.2° |
| O | C8 | C7 | H8 | 93.7° | 120.0° |
| O | C8 | C7 | H9 | 147.1° | 120.0° |
| C8 | N | C9 | C14 | 173.5° | 179.9° |
| C8 | N | C9 | C10 | 134.3° | 126.5° |
| C8 | N | C14 | C13 | 139.5° | 126.5° |
| C8 | N | C14 | C15 | 94.8° | 6.7° |
| N | C8 | C7 | H8 | 88.0° | 60.0° |
| N | C8 | C7 | H9 | 31.2° | 60.0° |
| C8 | N | C9 | H11 | 105.2° | 113.8° |
| C8 | N | C9 | H10 | 13.9° | 6.6° |
| C8 | N | C14 | H1 | 22.5° | 113.7° |
| N | C9 | C10 | H11 | 120.5° | 119.8° |
| N | C9 | C10 | H10 | 120.5° | 120.0° |
| N | C9 | C10 | C11 | 180.0° | 65.3° |
| N | C9 | C10 | C12 | 56.3° | 54.6° |
| C9 | N | C14 | C13 | 47.4° | 53.6° |
| C9 | N | C14 | C15 | 78.3° | 173.4° |
| N | C9 | C10 | H | 60.2° | 174.6° |
| N | C9 | H11 | H10 | 118.6° | 120.5° |
| C9 | N | C14 | H1 | 164.4° | 66.2° |
| C9 | C10 | C11 | C12 | 121.8° | 119.9° |
| C9 | C10 | C11 | H | 119.7° | 120.0° |
| C9 | C10 | C11 | N1 | 28.3° | 60.1° |
| C9 | C10 | C11 | O1 | 153.8° | 120.0° |
| C9 | C10 | C12 | H | 116.5° | 120.0° |
| C9 | C10 | C12 | C13 | 59.1° | 61.4° |
| C10 | C9 | N | C14 | 52.2° | 53.6° |
| C10 | C9 | H11 | H10 | 118.5° | 120.3° |
| C9 | C10 | C12 | H15 | 61.0° | 178.6° |
| C9 | C10 | C12 | H14 | 179.2° | 58.7° |
| C10 | C11 | N1 | O1 | 177.8° | 179.9° |
| C11 | C10 | C12 | H | 118.5° | 120.1° |
| C11 | C10 | C12 | C13 | 175.9° | 58.6° |
| C10 | C11 | N1 | H12 | 177.8° | 0.0° |
| C10 | C11 | N1 | H13 | 2.2° | 179.7° |
| C11 | C10 | C9 | H11 | 59.6° | 174.9° |
| C11 | C10 | C9 | H10 | 59.5° | 54.6° |
| C11 | C10 | C12 | H15 | 64.0° | 61.4° |
| C11 | C10 | C12 | H14 | 55.8° | 178.6° |
| N1 | C11 | C10 | C12 | 93.5° | 180.0° |
| C11 | N1 | H12 | H13 | 180.0° | 179.7° |
| N1 | C11 | C10 | H | 148.0° | 60.0° |
| O1 | C11 | C10 | C12 | 84.3° | 0.1° |
| O1 | C11 | N1 | H12 | 0.0° | 179.9° |
| O1 | C11 | N1 | H13 | 180.0° | 0.2° |
| O1 | C11 | C10 | H | 34.1° | 120.0° |
| C10 | C12 | C13 | H15 | 120.1° | 120.0° |
| C10 | C12 | C13 | H14 | 120.1° | 120.0° |
| C10 | C12 | C13 | C14 | 57.6° | 61.3° |
| C10 | C12 | C13 | H17 | 178.0° | 58.6° |
| C10 | C12 | C13 | H16 | 62.8° | 178.6° |
| C12 | C10 | C9 | H11 | 64.1° | 65.1° |
| C12 | C10 | C9 | H10 | 176.8° | 174.6° |
| C10 | C12 | H15 | H14 | 119.7° | 120.0° |
| C12 | C13 | C14 | H17 | 120.4° | 119.9° |
| C12 | C13 | C14 | H16 | 120.4° | 120.0° |
| C12 | C13 | C14 | N | 49.6° | 54.6° |
| C12 | C13 | C14 | C15 | 75.7° | 174.4° |
| C13 | C12 | C10 | H | 57.4° | 178.7° |
| C12 | C13 | H17 | H16 | 118.7° | 120.0° |
| C13 | C12 | H15 | H14 | 119.8° | 120.0° |
| C12 | C13 | C14 | H1 | 166.9° | 65.3° |
| C13 | C14 | N | C15 | 125.7° | 119.8° |
| C13 | C14 | N | H1 | 117.0° | 119.8° |
| C13 | C14 | C15 | H1 | 117.3° | 120.3° |
| C14 | C13 | H17 | H16 | 118.7° | 120.2° |
| C13 | C14 | C15 | H18 | 180.0° | 56.3° |
| C13 | C14 | C15 | H20 | 60.0° | 176.3° |
| C13 | C14 | C15 | H19 | 60.0° | 63.6° |
| C14 | C13 | C12 | H15 | 62.5° | 178.7° |
| C14 | C13 | C12 | H14 | 177.7° | 58.7° |
| N | C14 | C15 | H1 | 117.6° | 120.4° |
| N | C14 | C13 | H17 | 170.1° | 65.4° |
| N | C14 | C13 | H16 | 70.8° | 174.6° |
| N | C14 | C15 | H18 | 54.9° | 175.7° |
| N | C14 | C15 | H20 | 65.1° | 64.3° |
| N | C14 | C15 | H19 | 174.9° | 55.7° |
| C14 | N | C9 | H11 | 68.3° | 66.1° |
| C14 | N | C9 | H10 | 172.7° | 173.5° |
| C15 | C14 | C13 | H17 | 44.7° | 54.5° |
| C15 | C14 | C13 | H16 | 163.8° | 65.6° |
| C14 | C15 | H18 | H20 | 120.0° | 120.0° |
| C14 | C15 | H18 | H19 | 120.0° | 120.0° |
| C14 | C15 | H20 | H19 | 120.0° | 120.0° |
| H | C10 | C9 | H11 | 179.3° | 54.9° |
| H | C10 | C9 | H10 | 60.3° | 65.4° |
| H | C10 | C12 | H15 | 177.5° | 58.7° |
| H | C10 | C12 | H14 | 62.7° | 61.3° |
| H17 | C13 | C12 | H15 | 57.9° | 61.4° |
| H17 | C13 | C12 | H14 | 61.9° | 178.6° |
| H17 | C13 | C14 | H1 | 72.6° | 174.8° |
| H16 | C13 | C12 | H15 | 177.1° | 58.6° |
| H16 | C13 | C12 | H14 | 57.3° | 61.4° |
| H16 | C13 | C14 | H1 | 46.5° | 54.7° |
| H18 | C15 | H20 | H19 | 120.0° | 120.0° |
| H18 | C15 | C14 | H1 | 62.7° | 63.9° |
| H20 | C15 | C14 | H1 | 177.3° | 56.1° |
| H19 | C15 | C14 | H1 | 57.3° | 176.1° |
| H3 | C | H4 | H2 | 120.0° | 120.0° |
| H6 | C3 | C2 | H5 | 0.1° | 0.2° |
