A1B28
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 | 1.37Å | 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 | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| O | C8 | doub | 1.21Å | 1.22Å | |
| C8 | N | sing | 1.35Å | 1.35Å | |
| N | C9 | sing | 1.45Å | 1.47Å | |
| C9 | C10 | sing | 1.52Å | 1.53Å | |
| C10 | C11 | sing | 1.52Å | 1.53Å | |
| C11 | C12 | sing | 1.52Å | 1.48Å | |
| C13 | C12 | sing | 1.52Å | 1.53Å | |
| N | C13 | sing | 1.46Å | 1.47Å | |
| C12 | C14 | sing | 1.52Å | 1.51Å | |
| C11 | C14 | sing | 1.54Å | 1.51Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| N1 | C15 | sing | 1.35Å | 1.32Å | |
| C15 | O1 | doub | 1.21Å | 1.24Å | |
| N1 | H19 | sing | 0.97Å | 1.00Å | |
| N1 | H18 | sing | 0.97Å | 1.00Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | S | C1 | 104.5° | 103.0° |
| S | C | H4 | 109.5° | 109.4° |
| S | C | H3 | 109.4° | 109.5° |
| S | C | H5 | 109.5° | 109.5° |
| S | C1 | C2 | 120.8° | 120.1° |
| S | C1 | C6 | 119.2° | 120.1° |
| C1 | C2 | C3 | 120.1° | 119.9° |
| C2 | C1 | C6 | 120.0° | 119.9° |
| C1 | C2 | H6 | 120.0° | 120.0° |
| C2 | C3 | C4 | 120.3° | 120.1° |
| C2 | C3 | H7 | 119.9° | 119.9° |
| C3 | C2 | H6 | 119.9° | 120.1° |
| C3 | C4 | C5 | 120.1° | 120.1° |
| C3 | C4 | H8 | 120.0° | 119.9° |
| C4 | C3 | H7 | 119.9° | 120.0° |
| C4 | C5 | C6 | 121.1° | 120.1° |
| C5 | C4 | H8 | 120.0° | 119.9° |
| C4 | C5 | H9 | 119.4° | 120.0° |
| C5 | C6 | C1 | 118.3° | 119.9° |
| C5 | C6 | C7 | 117.8° | 120.0° |
| C6 | C5 | H9 | 119.4° | 120.0° |
| C1 | C6 | C7 | 123.5° | 120.1° |
| C6 | C7 | C8 | 112.1° | 109.5° |
| C6 | C7 | H11 | 108.8° | 109.5° |
| C6 | C7 | H10 | 108.8° | 109.4° |
| C7 | C8 | O | 120.8° | 120.0° |
| C7 | C8 | N | 116.9° | 120.0° |
| C8 | C7 | H11 | 108.8° | 109.5° |
| C8 | C7 | H10 | 108.8° | 109.4° |
| O | C8 | N | 122.3° | 120.0° |
| C8 | N | C9 | 123.3° | 118.9° |
| C8 | N | C13 | 122.6° | 118.8° |
| N | C9 | C10 | 111.2° | 112.0° |
| C9 | N | C13 | 114.1° | 122.3° |
| N | C9 | H12 | 109.0° | 109.0° |
| N | C9 | H13 | 109.0° | 108.9° |
| C9 | C10 | C11 | 114.8° | 112.4° |
| C9 | C10 | H14 | 108.1° | 108.9° |
| C9 | C10 | H15 | 108.1° | 108.8° |
| C10 | C9 | H12 | 109.0° | 108.9° |
| C10 | C9 | H13 | 109.0° | 109.0° |
| C10 | C11 | C12 | 119.5° | 121.3° |
| C10 | C11 | C14 | 116.8° | 116.0° |
| C11 | C10 | H14 | 108.1° | 108.9° |
| C11 | C10 | H15 | 108.1° | 108.9° |
| C10 | C11 | H | 115.8° | 115.2° |
| C11 | C12 | C13 | 119.4° | 119.6° |
| C11 | C12 | C14 | 60.8° | 60.8° |
| C12 | C11 | C14 | 60.8° | 59.6° |
| C12 | C11 | H | 116.7° | 117.0° |
| C11 | C12 | H1 | 118.3° | 115.8° |
| C12 | C13 | N | 111.8° | 111.3° |
| C13 | C12 | C14 | 110.0° | 120.5° |
| C12 | C13 | H16 | 108.9° | 109.1° |
| C12 | C13 | H17 | 108.9° | 109.1° |
| C13 | C12 | H1 | 117.4° | 114.6° |
| N | C13 | H16 | 108.9° | 109.1° |
| N | C13 | H17 | 108.9° | 109.0° |
| C12 | C14 | C11 | 58.5° | 59.6° |
| C12 | C14 | C15 | 115.3° | 117.6° |
| C12 | C14 | H2 | 115.9° | 117.6° |
| C14 | C12 | H1 | 117.6° | 115.2° |
| C11 | C14 | C15 | 122.4° | 117.6° |
| C11 | C14 | H2 | 115.9° | 117.5° |
| C14 | C11 | H | 116.0° | 116.1° |
| C14 | C15 | N1 | 115.3° | 120.0° |
| C14 | C15 | O1 | 121.4° | 120.0° |
| C15 | C14 | H2 | 116.0° | 115.6° |
| N1 | C15 | O1 | 123.3° | 120.0° |
| C15 | N1 | H19 | 120.0° | 120.0° |
| C15 | N1 | H18 | 120.0° | 120.0° |
| H19 | N1 | H18 | 120.0° | 120.1° |
| H11 | C7 | H10 | 109.4° | 109.5° |
| H14 | C10 | H15 | 109.5° | 108.9° |
| H16 | C13 | H17 | 109.5° | 109.1° |
| H12 | C9 | H13 | 109.4° | 108.9° |
| H4 | C | H3 | 109.5° | 109.5° |
| H4 | C | H5 | 109.4° | 109.4° |
| H3 | C | H5 | 109.5° | 109.5° |
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 | 179.0° | 179.7° |
| S | C | H4 | H3 | 120.0° | 120.0° |
| S | C | H4 | H5 | 120.0° | 119.9° |
| S | C | H3 | H5 | 120.0° | 120.0° |
| S | C1 | C2 | C6 | 178.8° | 179.7° |
| S | C1 | C2 | C3 | 176.8° | 180.0° |
| S | C1 | C6 | C5 | 175.4° | 179.8° |
| S | C1 | C6 | C7 | 11.4° | 0.3° |
| C1 | S | C | H4 | 180.0° | 60.0° |
| C1 | S | C | H3 | 60.0° | 180.0° |
| C1 | S | C | H5 | 60.0° | 59.9° |
| S | C1 | C2 | H6 | 3.2° | 0.2° |
| C1 | C2 | C3 | H6 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.3° | 0.5° |
| C2 | C1 | C6 | C5 | 3.4° | 0.0° |
| C2 | C1 | C6 | C7 | 169.8° | 180.0° |
| C1 | C2 | C3 | H7 | 179.7° | 180.0° |
| C2 | C3 | C4 | H7 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 1.1° | 0.5° |
| C3 | C2 | C1 | C6 | 2.0° | 0.2° |
| C2 | C3 | C4 | H8 | 178.9° | 179.7° |
| C3 | C4 | C5 | H8 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.4° | 0.3° |
| C3 | C4 | C5 | H9 | 179.5° | 179.8° |
| C4 | C3 | C2 | H6 | 179.7° | 179.7° |
| C4 | C5 | C6 | H9 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 2.7° | 0.0° |
| C4 | C5 | C6 | C7 | 171.0° | 180.0° |
| C5 | C4 | C3 | H7 | 178.9° | 180.0° |
| C5 | C6 | C1 | C7 | 173.3° | 179.9° |
| C5 | C6 | C7 | C8 | 115.4° | 95.0° |
| C6 | C5 | C4 | H8 | 179.6° | 180.0° |
| C5 | C6 | C7 | H11 | 124.2° | 25.0° |
| C5 | C6 | C7 | H10 | 5.0° | 145.0° |
| C1 | C6 | C7 | C8 | 71.2° | 85.0° |
| C1 | C6 | C5 | H9 | 177.3° | 180.0° |
| C1 | C6 | C7 | H11 | 49.2° | 154.9° |
| C1 | C6 | C7 | H10 | 168.3° | 34.9° |
| C6 | C1 | C2 | H6 | 178.0° | 179.9° |
| C6 | C7 | C8 | H11 | 120.4° | 120.1° |
| C6 | C7 | C8 | H10 | 120.4° | 120.0° |
| C6 | C7 | C8 | O | 50.6° | 0.0° |
| C6 | C7 | C8 | N | 127.7° | 180.0° |
| C7 | C6 | C5 | H9 | 9.0° | 0.1° |
| C6 | C7 | H11 | H10 | 118.8° | 120.0° |
| C7 | C8 | O | N | 178.2° | 180.0° |
| C7 | C8 | N | C9 | 170.8° | 0.0° |
| C7 | C8 | N | C13 | 7.1° | 180.0° |
| C8 | C7 | H11 | H10 | 118.8° | 120.0° |
| O | C8 | N | C9 | 7.5° | 180.0° |
| O | C8 | N | C13 | 174.6° | 0.0° |
| O | C8 | C7 | H11 | 171.0° | 120.0° |
| O | C8 | C7 | H10 | 69.8° | 120.0° |
| C8 | N | C9 | C13 | 178.1° | 180.0° |
| C8 | N | C9 | C10 | 120.1° | 124.0° |
| C8 | N | C13 | C12 | 127.4° | 140.1° |
| N | C8 | C7 | H11 | 7.2° | 60.0° |
| N | C8 | C7 | H10 | 111.9° | 60.0° |
| C8 | N | C13 | H16 | 7.0° | 99.4° |
| C8 | N | C13 | H17 | 112.3° | 19.6° |
| C8 | N | C9 | H12 | 0.2° | 3.4° |
| C8 | N | C9 | H13 | 119.7° | 115.3° |
| N | C9 | C10 | H12 | 120.3° | 120.6° |
| N | C9 | C10 | H13 | 120.3° | 120.6° |
| N | C9 | C10 | C11 | 39.6° | 41.4° |
| C9 | N | C13 | C12 | 54.5° | 39.9° |
| N | C9 | C10 | H14 | 81.2° | 79.4° |
| N | C9 | C10 | H15 | 160.4° | 162.1° |
| C9 | N | C13 | H16 | 174.9° | 80.6° |
| C9 | N | C13 | H17 | 65.8° | 160.3° |
| N | C9 | H12 | H13 | 119.2° | 118.7° |
| C9 | C10 | C11 | H14 | 120.8° | 120.7° |
| C9 | C10 | C11 | H15 | 120.8° | 120.6° |
| C9 | C10 | C11 | C12 | 14.6° | 20.5° |
| C10 | C9 | N | C13 | 61.9° | 55.9° |
| C9 | C10 | C11 | C14 | 55.4° | 89.3° |
| C9 | C10 | H14 | H15 | 117.6° | 118.5° |
| C9 | C10 | C11 | H | 162.4° | 130.3° |
| C10 | C9 | H12 | H13 | 119.2° | 118.8° |
| C10 | C11 | C12 | C14 | 106.1° | 103.8° |
| C10 | C11 | C12 | H | 147.6° | 150.4° |
| C10 | C11 | C12 | C13 | 8.3° | 6.7° |
| C10 | C11 | C14 | H | 142.1° | 140.0° |
| C10 | C11 | C14 | C15 | 147.7° | 140.0° |
| C11 | C10 | H14 | H15 | 117.6° | 118.6° |
| C10 | C11 | C14 | H2 | 4.7° | 5.2° |
| C11 | C10 | C9 | H12 | 159.9° | 162.0° |
| C11 | C10 | C9 | H13 | 80.7° | 79.2° |
| C10 | C11 | C12 | H1 | 146.4° | 150.5° |
| C11 | C12 | C13 | C14 | 67.0° | 71.5° |
| C11 | C12 | C13 | H1 | 154.9° | 144.2° |
| C11 | C12 | C13 | N | 26.8° | 13.5° |
| C11 | C12 | C14 | H1 | 108.7° | 106.7° |
| C12 | C11 | C14 | H | 107.5° | 107.3° |
| C12 | C11 | C14 | C15 | 101.9° | 107.4° |
| C12 | C11 | C10 | H14 | 106.2° | 100.2° |
| C12 | C11 | C10 | H15 | 135.3° | 141.2° |
| C11 | C12 | C13 | H16 | 147.1° | 106.9° |
| C11 | C12 | C13 | H17 | 93.5° | 133.9° |
| C12 | C11 | C14 | H2 | 105.8° | 107.5° |
| C12 | C13 | N | H16 | 120.4° | 120.5° |
| C12 | C13 | N | H17 | 120.3° | 120.4° |
| C13 | C12 | C14 | H1 | 138.1° | 144.1° |
| C13 | C12 | C14 | C15 | 133.0° | 143.4° |
| C12 | C13 | H16 | H17 | 118.9° | 119.2° |
| C13 | C12 | C14 | H2 | 7.4° | 1.9° |
| C13 | C12 | C11 | H | 155.8° | 143.6° |
| N | C13 | C12 | C14 | 93.8° | 58.0° |
| N | C13 | H16 | H17 | 118.9° | 119.0° |
| C13 | N | C9 | H12 | 177.8° | 176.6° |
| C13 | N | C9 | H13 | 58.4° | 64.7° |
| N | C13 | C12 | H1 | 128.1° | 157.7° |
| C12 | C14 | C15 | H2 | 140.4° | 146.0° |
| C12 | C14 | C15 | N1 | 132.4° | 111.6° |
| C12 | C14 | C15 | O1 | 46.4° | 68.4° |
| C14 | C12 | C13 | H16 | 145.9° | 178.5° |
| C14 | C12 | C13 | H17 | 26.6° | 62.4° |
| C11 | C14 | C15 | H2 | 152.3° | 145.8° |
| C11 | C14 | C15 | N1 | 160.3° | 179.7° |
| C11 | C14 | C15 | O1 | 21.0° | 0.3° |
| C14 | C11 | C10 | H14 | 176.1° | 31.4° |
| C14 | C11 | C10 | H15 | 65.4° | 150.0° |
| C14 | C15 | N1 | O1 | 178.7° | 180.0° |
| C14 | C15 | N1 | H19 | 178.7° | 180.0° |
| C14 | C15 | N1 | H18 | 1.3° | 0.3° |
| C15 | C14 | C11 | H | 5.6° | 0.0° |
| C15 | C14 | C12 | H1 | 5.1° | 0.7° |
| C15 | N1 | H19 | H18 | 180.0° | 179.8° |
| N1 | C15 | C14 | H2 | 8.0° | 34.4° |
| O1 | C15 | N1 | H19 | 0.0° | 0.0° |
| O1 | C15 | N1 | H18 | 180.0° | 179.7° |
| O1 | C15 | C14 | H2 | 173.3° | 145.6° |
| H8 | C4 | C5 | H9 | 0.5° | 0.0° |
| H8 | C4 | C3 | H7 | 1.1° | 0.3° |
| H14 | C10 | C11 | H | 41.7° | 108.9° |
| H14 | C10 | C9 | H12 | 39.1° | 41.2° |
| H14 | C10 | C9 | H13 | 158.6° | 160.0° |
| H15 | C10 | C11 | H | 76.8° | 9.7° |
| H15 | C10 | C9 | H12 | 79.4° | 77.3° |
| H15 | C10 | C9 | H13 | 40.1° | 41.4° |
| H16 | C13 | C12 | H1 | 7.7° | 37.2° |
| H17 | C13 | C12 | H1 | 111.6° | 81.9° |
| H2 | C14 | C11 | H | 146.7° | 145.2° |
| H2 | C14 | C12 | H1 | 145.5° | 146.0° |
| H | C11 | C12 | H1 | 1.2° | 0.1° |
| H4 | C | H3 | H5 | 120.0° | 120.0° |
| H7 | C3 | C2 | H6 | 0.3° | 0.2° |
