A1B36
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.81Å | |
| S | C1 | sing | 1.76Å | 1.76Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| BR | C4 | sing | 1.89Å | 1.89Å | |
| 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 | 1.35Å | |
| N | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.55Å | 1.52Å | |
| C10 | C11 | sing | 1.55Å | 1.54Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| N1 | C12 | sing | 1.35Å | 1.32Å | |
| C12 | O1 | doub | 1.21Å | 1.23Å | |
| C13 | C11 | sing | 1.54Å | 1.54Å | |
| N | C13 | sing | 1.47Å | 1.47Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | 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 | 103.5° | 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 | 122.2° | 120.0° |
| S | C1 | C6 | 117.3° | 120.1° |
| C1 | C2 | C3 | 120.1° | 119.9° |
| C2 | C1 | C6 | 120.5° | 119.9° |
| C1 | C2 | H4 | 119.9° | 120.1° |
| C2 | C3 | C4 | 119.0° | 120.1° |
| C2 | C3 | H5 | 120.5° | 120.0° |
| C3 | C2 | H4 | 119.9° | 120.0° |
| C3 | C4 | BR | 118.9° | 120.0° |
| C3 | C4 | C5 | 122.1° | 120.1° |
| C4 | C3 | H5 | 120.5° | 119.9° |
| BR | C4 | C5 | 119.0° | 120.0° |
| C4 | C5 | C6 | 119.5° | 120.1° |
| C4 | C5 | H6 | 120.2° | 119.9° |
| C5 | C6 | C1 | 118.7° | 119.9° |
| C5 | C6 | C7 | 118.2° | 120.0° |
| C6 | C5 | H6 | 120.2° | 120.0° |
| C1 | C6 | C7 | 122.8° | 120.1° |
| C6 | C7 | C8 | 112.9° | 109.5° |
| C6 | C7 | H8 | 108.6° | 109.5° |
| C6 | C7 | H7 | 108.6° | 109.5° |
| C7 | C8 | O | 121.6° | 120.0° |
| C7 | C8 | N | 116.3° | 120.0° |
| C8 | C7 | H8 | 108.6° | 109.4° |
| C8 | C7 | H7 | 108.6° | 109.4° |
| O | C8 | N | 122.0° | 120.0° |
| C8 | N | C9 | 122.9° | 125.6° |
| C8 | N | C13 | 125.2° | 125.7° |
| N | C9 | C10 | 103.1° | 104.9° |
| C9 | N | C13 | 111.9° | 108.7° |
| N | C9 | H9 | 111.0° | 110.4° |
| N | C9 | H10 | 111.0° | 110.5° |
| C9 | C10 | C11 | 102.5° | 101.6° |
| C9 | C10 | H11 | 111.2° | 111.1° |
| C9 | C10 | H12 | 111.2° | 111.0° |
| C10 | C9 | H9 | 111.0° | 110.3° |
| C10 | C9 | H10 | 111.1° | 110.4° |
| C10 | C11 | C12 | 115.1° | 110.7° |
| C10 | C11 | C13 | 102.0° | 103.0° |
| C11 | C10 | H11 | 111.2° | 111.0° |
| C11 | C10 | H12 | 111.2° | 111.0° |
| C10 | C11 | H | 109.0° | 110.7° |
| C11 | C12 | N1 | 116.0° | 120.0° |
| C11 | C12 | O1 | 121.0° | 120.0° |
| C12 | C11 | C13 | 112.1° | 110.7° |
| C12 | C11 | H | 109.3° | 110.8° |
| N1 | C12 | O1 | 123.0° | 120.0° |
| C12 | N1 | H14 | 120.0° | 119.9° |
| C12 | N1 | H13 | 120.0° | 120.0° |
| C11 | C13 | N | 103.0° | 107.3° |
| C11 | C13 | H15 | 111.1° | 109.9° |
| C11 | C13 | H16 | 111.1° | 109.9° |
| C13 | C11 | H | 109.0° | 110.7° |
| N | C13 | H15 | 111.1° | 109.9° |
| N | C13 | H16 | 111.1° | 110.0° |
| H14 | N1 | H13 | 120.0° | 120.1° |
| H8 | C7 | H7 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.5° | 110.9° |
| H15 | C13 | H16 | 109.5° | 109.9° |
| H9 | C9 | H10 | 109.5° | 110.3° |
| H2 | C | H1 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.4° |
| 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 | 7.6° | 0.0° |
| C | S | C1 | C6 | 173.5° | 179.7° |
| S | C | H2 | H1 | 120.0° | 120.1° |
| S | C | H2 | H3 | 120.0° | 120.0° |
| S | C | H1 | H3 | 120.0° | 120.0° |
| S | C1 | C2 | C6 | 178.9° | 179.8° |
| S | C1 | C2 | C3 | 177.2° | 180.0° |
| S | C1 | C6 | C5 | 176.7° | 179.7° |
| S | C1 | C6 | C7 | 9.9° | 0.2° |
| C1 | S | C | H2 | 180.0° | 60.0° |
| C1 | S | C | H1 | 60.0° | 60.0° |
| C1 | S | C | H3 | 60.0° | 180.0° |
| S | C1 | C2 | H4 | 2.8° | 0.3° |
| C1 | C2 | C3 | H4 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.5° | 0.5° |
| C2 | C1 | C6 | C5 | 2.2° | 0.0° |
| C2 | C1 | C6 | C7 | 171.1° | 180.0° |
| C1 | C2 | C3 | H5 | 179.5° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.5° |
| C2 | C3 | C4 | BR | 178.8° | 179.8° |
| C2 | C3 | C4 | C5 | 0.1° | 0.5° |
| C3 | C2 | C1 | C6 | 1.7° | 0.2° |
| C3 | C4 | BR | C5 | 178.8° | 179.7° |
| C3 | C4 | C5 | C6 | 0.5° | 0.2° |
| C3 | C4 | C5 | H6 | 179.5° | 179.7° |
| C4 | C3 | C2 | H4 | 179.5° | 179.8° |
| BR | C4 | C5 | C6 | 178.2° | 179.9° |
| BR | C4 | C5 | H6 | 1.8° | 0.0° |
| BR | C4 | C3 | H5 | 1.2° | 0.3° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 1.6° | 0.0° |
| C4 | C5 | C6 | C7 | 172.0° | 180.0° |
| C5 | C4 | C3 | H5 | 179.9° | 180.0° |
| C5 | C6 | C1 | C7 | 173.4° | 179.9° |
| C5 | C6 | C7 | C8 | 110.7° | 95.1° |
| C5 | C6 | C7 | H8 | 128.8° | 24.9° |
| C5 | C6 | C7 | H7 | 9.9° | 145.0° |
| C1 | C6 | C7 | C8 | 75.9° | 85.0° |
| C1 | C6 | C5 | H6 | 178.3° | 180.0° |
| C1 | C6 | C7 | H8 | 44.6° | 155.0° |
| C1 | C6 | C7 | H7 | 163.5° | 34.9° |
| C6 | C1 | C2 | H4 | 178.3° | 180.0° |
| C6 | C7 | C8 | H8 | 120.5° | 120.0° |
| C6 | C7 | C8 | H7 | 120.5° | 120.0° |
| C6 | C7 | C8 | O | 37.7° | 0.0° |
| C6 | C7 | C8 | N | 144.0° | 180.0° |
| C7 | C6 | C5 | H6 | 8.0° | 0.1° |
| C6 | C7 | H8 | H7 | 118.4° | 120.1° |
| C7 | C8 | O | N | 178.2° | 180.0° |
| C7 | C8 | N | C9 | 177.9° | 0.0° |
| C7 | C8 | N | C13 | 2.0° | 180.0° |
| C8 | C7 | H8 | H7 | 118.4° | 119.9° |
| O | C8 | N | C9 | 0.3° | 180.0° |
| O | C8 | N | C13 | 179.8° | 0.0° |
| O | C8 | C7 | H8 | 158.2° | 120.0° |
| O | C8 | C7 | H7 | 82.8° | 120.0° |
| C8 | N | C9 | C13 | 179.9° | 180.0° |
| C8 | N | C9 | C10 | 166.3° | 155.9° |
| C8 | N | C13 | C11 | 167.5° | 178.9° |
| N | C8 | C7 | H8 | 23.5° | 60.0° |
| N | C8 | C7 | H7 | 95.5° | 60.0° |
| C8 | N | C13 | H15 | 73.6° | 59.5° |
| C8 | N | C13 | H16 | 48.5° | 61.6° |
| C8 | N | C9 | H9 | 47.3° | 85.3° |
| C8 | N | C9 | H10 | 74.7° | 36.9° |
| N | C9 | C10 | H9 | 119.0° | 118.8° |
| N | C9 | C10 | H10 | 119.0° | 119.0° |
| N | C9 | C10 | C11 | 34.1° | 37.0° |
| C9 | N | C13 | C11 | 12.6° | 1.1° |
| N | C9 | C10 | H11 | 84.8° | 155.1° |
| N | C9 | C10 | H12 | 153.0° | 81.0° |
| C9 | N | C13 | H15 | 106.3° | 120.5° |
| C9 | N | C13 | H16 | 131.6° | 118.4° |
| N | C9 | H9 | H10 | 123.0° | 122.3° |
| C9 | C10 | C11 | H11 | 118.9° | 118.1° |
| C9 | C10 | C11 | H12 | 118.8° | 118.1° |
| C9 | C10 | C11 | C12 | 163.6° | 153.8° |
| C9 | C10 | C11 | C13 | 42.0° | 35.4° |
| C10 | C9 | N | C13 | 13.6° | 24.1° |
| C9 | C10 | H11 | H12 | 123.2° | 123.9° |
| C9 | C10 | C11 | H | 73.2° | 82.9° |
| C10 | C9 | H9 | H10 | 123.0° | 122.2° |
| C10 | C11 | C12 | C13 | 116.0° | 113.6° |
| C10 | C11 | C12 | H | 123.0° | 123.2° |
| C10 | C11 | C12 | N1 | 124.7° | 61.4° |
| C10 | C11 | C12 | O1 | 56.2° | 118.6° |
| C10 | C11 | C13 | H | 115.2° | 118.3° |
| C10 | C11 | C13 | N | 33.3° | 22.2° |
| C11 | C10 | H11 | H12 | 123.3° | 123.8° |
| C10 | C11 | C13 | H15 | 85.6° | 97.3° |
| C10 | C11 | C13 | H16 | 152.3° | 141.7° |
| C11 | C10 | C9 | H9 | 153.1° | 81.9° |
| C11 | C10 | C9 | H10 | 84.8° | 155.9° |
| C11 | C12 | N1 | O1 | 179.1° | 180.0° |
| C12 | C11 | C13 | H | 121.1° | 123.3° |
| C12 | C11 | C13 | N | 157.0° | 140.6° |
| C11 | C12 | N1 | H14 | 179.1° | 180.0° |
| C11 | C12 | N1 | H13 | 0.9° | 0.3° |
| C12 | C11 | C10 | H11 | 44.7° | 88.0° |
| C12 | C11 | C10 | H12 | 77.5° | 35.8° |
| C12 | C11 | C13 | H15 | 38.1° | 21.1° |
| C12 | C11 | C13 | H16 | 84.0° | 99.9° |
| N1 | C12 | C11 | C13 | 119.3° | 175.0° |
| C12 | N1 | H14 | H13 | 180.0° | 179.7° |
| N1 | C12 | C11 | H | 1.6° | 61.8° |
| O1 | C12 | C11 | C13 | 59.8° | 5.0° |
| O1 | C12 | N1 | H14 | 0.0° | 0.0° |
| O1 | C12 | N1 | H13 | 180.0° | 179.7° |
| O1 | C12 | C11 | H | 179.2° | 118.2° |
| C11 | C13 | N | H15 | 118.9° | 119.4° |
| C11 | C13 | N | H16 | 119.0° | 119.5° |
| C13 | C11 | C10 | H11 | 76.9° | 153.6° |
| C13 | C11 | C10 | H12 | 160.8° | 82.6° |
| C11 | C13 | H15 | H16 | 123.0° | 121.0° |
| N | C13 | H15 | H16 | 123.0° | 121.2° |
| N | C13 | C11 | H | 81.9° | 96.2° |
| C13 | N | C9 | H9 | 132.6° | 94.7° |
| C13 | N | C9 | H10 | 105.4° | 143.1° |
| H11 | C10 | C11 | H | 167.9° | 35.2° |
| H11 | C10 | C9 | H9 | 34.2° | 36.3° |
| H11 | C10 | C9 | H10 | 156.3° | 85.9° |
| H12 | C10 | C11 | H | 45.6° | 159.0° |
| H12 | C10 | C9 | H9 | 88.0° | 160.1° |
| H12 | C10 | C9 | H10 | 34.0° | 37.9° |
| H15 | C13 | C11 | H | 159.2° | 144.4° |
| H16 | C13 | C11 | H | 37.1° | 23.4° |
| H2 | C | H1 | H3 | 120.0° | 119.9° |
| H5 | C3 | C2 | H4 | 0.5° | 0.3° |
