A1B50
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 | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | 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 | 1.39Å | 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 | 1.23Å | |
| 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 | 1.54Å | |
| 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 | 1.52Å | |
| 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 | 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 | 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 | 103.5° | 103.0° |
| S | C | H3 | 109.5° | 109.5° |
| S | C | H4 | 109.4° | 109.5° |
| S | C | H2 | 109.4° | 109.5° |
| S | C1 | C2 | 123.0° | 120.1° |
| S | C1 | C6 | 116.5° | 120.0° |
| C1 | C2 | C3 | 120.2° | 119.9° |
| C2 | C1 | C6 | 120.5° | 119.9° |
| C1 | C2 | H5 | 119.9° | 120.1° |
| C2 | C3 | C4 | 118.9° | 120.1° |
| C2 | C3 | H6 | 120.6° | 120.0° |
| C3 | C2 | H5 | 119.9° | 120.0° |
| C3 | C4 | BR | 119.4° | 119.9° |
| C3 | C4 | C5 | 121.9° | 120.1° |
| C4 | C3 | H6 | 120.5° | 119.9° |
| BR | C4 | C5 | 118.7° | 120.0° |
| C4 | C5 | C6 | 120.0° | 120.1° |
| C4 | C5 | H7 | 120.0° | 120.0° |
| C5 | C6 | C1 | 118.5° | 119.9° |
| C5 | C6 | C7 | 117.7° | 120.0° |
| C6 | C5 | H7 | 120.0° | 119.9° |
| C1 | C6 | C7 | 123.4° | 120.0° |
| C6 | C7 | C8 | 112.5° | 109.4° |
| C6 | C7 | H8 | 108.7° | 109.5° |
| C6 | C7 | H9 | 108.7° | 109.5° |
| C7 | C8 | O | 120.5° | 120.0° |
| C7 | C8 | N | 118.3° | 120.0° |
| C8 | C7 | H8 | 108.7° | 109.5° |
| C8 | C7 | H9 | 108.7° | 109.5° |
| O | C8 | N | 121.1° | 120.0° |
| C8 | N | C9 | 120.6° | 120.6° |
| C8 | N | C14 | 123.1° | 120.6° |
| N | C9 | C10 | 111.4° | 108.7° |
| C9 | N | C14 | 116.2° | 118.8° |
| N | C9 | H11 | 109.0° | 109.6° |
| N | C9 | H10 | 109.0° | 109.7° |
| C9 | C10 | C11 | 110.8° | 109.5° |
| C9 | C10 | C12 | 109.4° | 109.4° |
| C9 | C10 | H | 108.3° | 109.5° |
| C10 | C9 | H11 | 109.0° | 109.5° |
| C10 | C9 | H10 | 109.0° | 109.6° |
| C10 | C11 | N1 | 115.9° | 120.1° |
| C10 | C11 | O1 | 121.2° | 120.0° |
| C11 | C10 | C12 | 111.6° | 109.5° |
| C11 | C10 | H | 108.4° | 109.5° |
| N1 | C11 | O1 | 122.8° | 119.9° |
| C11 | N1 | H12 | 120.0° | 119.9° |
| C11 | N1 | H13 | 120.0° | 120.0° |
| C10 | C12 | C13 | 110.8° | 109.5° |
| C12 | C10 | H | 108.2° | 109.5° |
| C10 | C12 | H15 | 109.1° | 109.4° |
| C10 | C12 | H14 | 109.1° | 109.4° |
| C12 | C13 | C14 | 112.5° | 109.3° |
| C12 | C13 | H17 | 108.7° | 109.5° |
| C12 | C13 | H16 | 108.7° | 109.5° |
| C13 | C12 | H15 | 109.1° | 109.5° |
| C13 | C12 | H14 | 109.1° | 109.5° |
| C13 | C14 | N | 110.4° | 108.8° |
| C13 | C14 | C15 | 112.5° | 109.6° |
| C14 | C13 | H17 | 108.7° | 109.5° |
| C14 | C13 | H16 | 108.7° | 109.5° |
| C13 | C14 | H1 | 107.2° | 109.6° |
| N | C14 | C15 | 111.2° | 109.6° |
| N | C14 | H1 | 107.9° | 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 | 107.4° | 109.6° |
| H12 | N1 | H13 | 120.0° | 120.0° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H17 | C13 | H16 | 109.5° | 109.5° |
| H18 | C15 | H19 | 109.5° | 109.5° |
| H18 | C15 | H20 | 109.4° | 109.4° |
| H19 | C15 | H20 | 109.4° | 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 | 109.5° | 109.4° |
| H4 | 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 | 4.3° | 0.0° |
| C | S | C1 | C6 | 175.1° | 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 | 179.4° | 179.7° |
| S | C1 | C2 | C3 | 179.1° | 180.0° |
| S | C1 | C6 | C5 | 178.3° | 179.7° |
| S | C1 | C6 | C7 | 9.3° | 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 | 0.9° | 0.2° |
| C1 | C2 | C3 | H5 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.1° | 0.5° |
| C2 | C1 | C6 | C5 | 2.3° | 0.0° |
| C2 | C1 | C6 | C7 | 170.2° | 179.9° |
| C1 | C2 | C3 | H6 | 179.9° | 180.0° |
| C2 | C3 | C4 | H6 | 180.0° | 179.4° |
| C2 | C3 | C4 | BR | 179.8° | 179.8° |
| C2 | C3 | C4 | C5 | 0.4° | 0.5° |
| C3 | C2 | C1 | C6 | 1.4° | 0.3° |
| C3 | C4 | BR | C5 | 179.4° | 179.7° |
| C3 | C4 | C5 | C6 | 0.4° | 0.2° |
| C3 | C4 | C5 | H7 | 179.5° | 179.7° |
| C4 | C3 | C2 | H5 | 179.9° | 179.7° |
| BR | C4 | C5 | C6 | 179.0° | 179.9° |
| BR | C4 | C5 | H7 | 1.1° | 0.0° |
| BR | C4 | C3 | H6 | 0.2° | 0.3° |
| C4 | C5 | C6 | H7 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 1.7° | 0.1° |
| C4 | C5 | C6 | C7 | 171.1° | 180.0° |
| C5 | C4 | C3 | H6 | 179.6° | 179.9° |
| C5 | C6 | C1 | C7 | 172.4° | 179.9° |
| C5 | C6 | C7 | C8 | 108.6° | 95.1° |
| C5 | C6 | C7 | H8 | 11.9° | 25.0° |
| C5 | C6 | C7 | H9 | 131.0° | 145.0° |
| C1 | C6 | C7 | C8 | 79.0° | 85.0° |
| C1 | C6 | C5 | H7 | 178.2° | 179.9° |
| C1 | C6 | C7 | H8 | 160.6° | 155.0° |
| C1 | C6 | C7 | H9 | 41.5° | 35.0° |
| C6 | C1 | C2 | H5 | 178.5° | 180.0° |
| C6 | C7 | C8 | H8 | 120.5° | 120.0° |
| C6 | C7 | C8 | H9 | 120.5° | 120.0° |
| C6 | C7 | C8 | O | 8.6° | 0.0° |
| C6 | C7 | C8 | N | 173.5° | 180.0° |
| C7 | C6 | C5 | H7 | 8.9° | 0.1° |
| C6 | C7 | H8 | H9 | 118.6° | 120.0° |
| C7 | C8 | O | N | 177.8° | 179.9° |
| C7 | C8 | N | C9 | 179.8° | 0.1° |
| C7 | C8 | N | C14 | 2.5° | 180.0° |
| C8 | C7 | H8 | H9 | 118.6° | 120.0° |
| O | C8 | N | C9 | 1.9° | 180.0° |
| O | C8 | N | C14 | 175.3° | 0.1° |
| O | C8 | C7 | H8 | 111.8° | 120.0° |
| O | C8 | C7 | H9 | 129.1° | 120.0° |
| C8 | N | C9 | C14 | 177.4° | 179.9° |
| C8 | N | C9 | C10 | 127.6° | 126.5° |
| C8 | N | C14 | C13 | 131.2° | 126.4° |
| C8 | N | C14 | C15 | 103.3° | 113.7° |
| N | C8 | C7 | H8 | 66.0° | 60.0° |
| N | C8 | C7 | H9 | 53.1° | 60.1° |
| C8 | N | C9 | H11 | 7.2° | 113.8° |
| C8 | N | C9 | H10 | 112.2° | 6.6° |
| C8 | N | C14 | H1 | 14.3° | 6.6° |
| N | C9 | C10 | H11 | 120.3° | 119.8° |
| N | C9 | C10 | H10 | 120.3° | 120.0° |
| N | C9 | C10 | C11 | 178.7° | 174.6° |
| N | C9 | C10 | C12 | 55.3° | 54.6° |
| C9 | N | C14 | C13 | 51.5° | 53.7° |
| C9 | N | C14 | C15 | 74.1° | 66.2° |
| N | C9 | C10 | H | 62.5° | 65.4° |
| N | C9 | H11 | H10 | 119.1° | 120.5° |
| C9 | N | C14 | H1 | 168.4° | 173.5° |
| C9 | C10 | C11 | C12 | 122.2° | 119.9° |
| C9 | C10 | C11 | H | 118.7° | 120.0° |
| C9 | C10 | C11 | N1 | 120.3° | 60.1° |
| C9 | C10 | C11 | O1 | 56.3° | 120.0° |
| C9 | C10 | C12 | H | 117.8° | 119.9° |
| C9 | C10 | C12 | C13 | 55.7° | 61.3° |
| C10 | C9 | N | C14 | 55.0° | 53.6° |
| C10 | C9 | H11 | H10 | 119.1° | 120.3° |
| C9 | C10 | C12 | H15 | 175.9° | 178.6° |
| C9 | C10 | C12 | H14 | 64.5° | 58.7° |
| C10 | C11 | N1 | O1 | 176.6° | 180.0° |
| C11 | C10 | C12 | H | 119.2° | 120.1° |
| C11 | C10 | C12 | C13 | 178.7° | 178.7° |
| C10 | C11 | N1 | H12 | 176.6° | 0.1° |
| C10 | C11 | N1 | H13 | 3.5° | 179.8° |
| C11 | C10 | C9 | H11 | 61.0° | 54.8° |
| C11 | C10 | C9 | H10 | 58.4° | 65.5° |
| C11 | C10 | C12 | H15 | 61.1° | 58.7° |
| C11 | C10 | C12 | H14 | 58.5° | 61.3° |
| N1 | C11 | C10 | C12 | 117.5° | 180.0° |
| C11 | N1 | H12 | H13 | 180.0° | 179.7° |
| N1 | C11 | C10 | H | 1.6° | 59.9° |
| O1 | C11 | C10 | C12 | 65.9° | 0.1° |
| O1 | C11 | N1 | H12 | 0.0° | 180.0° |
| O1 | C11 | N1 | H13 | 180.0° | 0.3° |
| O1 | C11 | C10 | H | 175.0° | 120.0° |
| C10 | C12 | C13 | H15 | 120.2° | 120.0° |
| C10 | C12 | C13 | H14 | 120.2° | 120.0° |
| C10 | C12 | C13 | C14 | 54.4° | 61.4° |
| C10 | C12 | C13 | H17 | 66.0° | 58.5° |
| C10 | C12 | C13 | H16 | 174.8° | 178.7° |
| C12 | C10 | C9 | H11 | 175.6° | 65.2° |
| C12 | C10 | C9 | H10 | 65.0° | 174.5° |
| C10 | C12 | H15 | H14 | 119.4° | 119.9° |
| C12 | C13 | C14 | H17 | 120.5° | 119.9° |
| C12 | C13 | C14 | H16 | 120.4° | 120.0° |
| C12 | C13 | C14 | N | 50.3° | 54.7° |
| C12 | C13 | C14 | C15 | 74.5° | 65.1° |
| C13 | C12 | C10 | H | 62.1° | 58.6° |
| C12 | C13 | H17 | H16 | 118.6° | 120.1° |
| C13 | C12 | H15 | H14 | 119.4° | 120.0° |
| C12 | C13 | C14 | H1 | 167.6° | 174.6° |
| C13 | C14 | N | C15 | 125.6° | 119.8° |
| C13 | C14 | N | H1 | 116.9° | 119.9° |
| C13 | C14 | C15 | H1 | 117.8° | 120.3° |
| C14 | C13 | H17 | H16 | 118.6° | 120.1° |
| C13 | C14 | C15 | H18 | 180.0° | 60.0° |
| C13 | C14 | C15 | H19 | 60.0° | 180.0° |
| C13 | C14 | C15 | H20 | 60.0° | 60.0° |
| C14 | C13 | C12 | H15 | 174.6° | 178.6° |
| C14 | C13 | C12 | H14 | 65.8° | 58.7° |
| N | C14 | C15 | H1 | 117.8° | 120.4° |
| N | C14 | C13 | H17 | 70.2° | 65.3° |
| N | C14 | C13 | H16 | 170.7° | 174.6° |
| N | C14 | C15 | H18 | 55.6° | 59.3° |
| N | C14 | C15 | H19 | 175.6° | 60.7° |
| N | C14 | C15 | H20 | 64.4° | 179.3° |
| C14 | N | C9 | H11 | 175.4° | 66.1° |
| C14 | N | C9 | H10 | 65.2° | 173.5° |
| C15 | C14 | C13 | H17 | 165.0° | 174.9° |
| C15 | C14 | C13 | H16 | 45.9° | 54.8° |
| 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 | 57.8° | 174.9° |
| H | C10 | C9 | H10 | 177.2° | 54.6° |
| H | C10 | C12 | H15 | 58.1° | 61.4° |
| H | C10 | C12 | H14 | 177.7° | 178.6° |
| H17 | C13 | C12 | H15 | 54.2° | 61.5° |
| H17 | C13 | C12 | H14 | 173.8° | 178.6° |
| H17 | C13 | C14 | H1 | 47.1° | 54.6° |
| H16 | C13 | C12 | H15 | 65.0° | 58.7° |
| H16 | C13 | C12 | H14 | 54.7° | 61.3° |
| H16 | C13 | C14 | H1 | 72.0° | 65.5° |
| H18 | C15 | H19 | H20 | 119.9° | 120.0° |
| H18 | C15 | C14 | H1 | 62.3° | 179.7° |
| H19 | C15 | C14 | H1 | 57.8° | 59.7° |
| H20 | C15 | C14 | H1 | 177.7° | 60.4° |
| H3 | C | H4 | H2 | 120.0° | 120.0° |
| H6 | C3 | C2 | H5 | 0.2° | 0.3° |
