A1BS2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.44Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| O1 | C8 | doub | 1.21Å | 1.22Å | |
| C8 | N | sing | 1.35Å | 1.36Å | |
| N | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.55Å | 1.53Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| N1 | C11 | sing | 1.35Å | 1.33Å | |
| C11 | O2 | doub | 1.21Å | 1.24Å | |
| C12 | C10 | sing | 1.55Å | 1.54Å | |
| C13 | C12 | sing | 1.54Å | 1.55Å | |
| N | C13 | sing | 1.47Å | 1.48Å | |
| C13 | C14 | sing | 1.53Å | 1.49Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C15 | C13 | sing | 1.53Å | 1.50Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | 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 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | 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 | O | C1 | 117.8° | 117.0° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H1 | 109.5° | 109.5° |
| O | C | H3 | 109.5° | 109.5° |
| O | C1 | C2 | 124.3° | 120.1° |
| O | C1 | C6 | 114.8° | 120.0° |
| C1 | C2 | C3 | 119.7° | 119.9° |
| C2 | C1 | C6 | 120.9° | 119.9° |
| C1 | C2 | H4 | 120.1° | 120.0° |
| C2 | C3 | C4 | 120.0° | 120.1° |
| C2 | C3 | H5 | 120.0° | 120.0° |
| C3 | C2 | H4 | 120.1° | 120.0° |
| C3 | C4 | C5 | 120.0° | 120.1° |
| C3 | C4 | H6 | 120.0° | 120.0° |
| C4 | C3 | H5 | 120.0° | 120.0° |
| C4 | C5 | C6 | 121.0° | 120.0° |
| C5 | C4 | H6 | 120.0° | 119.9° |
| C4 | C5 | H7 | 119.5° | 120.0° |
| C5 | C6 | C1 | 118.2° | 120.0° |
| C5 | C6 | C7 | 121.6° | 120.0° |
| C6 | C5 | H7 | 119.5° | 120.0° |
| C1 | C6 | C7 | 120.1° | 120.0° |
| C6 | C7 | C8 | 110.6° | 109.5° |
| C6 | C7 | H9 | 109.2° | 109.5° |
| C6 | C7 | H8 | 109.2° | 109.5° |
| C7 | C8 | O1 | 120.0° | 120.0° |
| C7 | C8 | N | 116.7° | 120.0° |
| C8 | C7 | H9 | 109.2° | 109.5° |
| C8 | C7 | H8 | 109.2° | 109.5° |
| O1 | C8 | N | 123.3° | 120.0° |
| C8 | N | C9 | 125.6° | 125.7° |
| C8 | N | C13 | 123.9° | 125.7° |
| N | C9 | C10 | 103.1° | 104.9° |
| C9 | N | C13 | 110.3° | 108.6° |
| N | C9 | H11 | 111.0° | 110.4° |
| N | C9 | H10 | 111.0° | 110.5° |
| C9 | C10 | C11 | 112.4° | 111.0° |
| C9 | C10 | C12 | 102.9° | 101.6° |
| C9 | C10 | H | 108.2° | 111.0° |
| C10 | C9 | H11 | 111.0° | 110.3° |
| C10 | C9 | H10 | 111.0° | 110.4° |
| C10 | C11 | N1 | 116.0° | 120.0° |
| C10 | C11 | O2 | 121.4° | 120.0° |
| C11 | C10 | C12 | 116.7° | 111.0° |
| C11 | C10 | H | 108.3° | 110.9° |
| N1 | C11 | O2 | 122.5° | 120.0° |
| C11 | N1 | H13 | 120.0° | 120.0° |
| C11 | N1 | H12 | 120.0° | 120.0° |
| C10 | C12 | C13 | 101.0° | 102.9° |
| C12 | C10 | H | 108.1° | 111.0° |
| C10 | C12 | H15 | 111.5° | 110.7° |
| C10 | C12 | H14 | 111.5° | 110.8° |
| C12 | C13 | N | 105.2° | 107.6° |
| C12 | C13 | C14 | 123.2° | 120.4° |
| C12 | C13 | C15 | 121.0° | 120.5° |
| C13 | C12 | H15 | 111.6° | 110.7° |
| C13 | C12 | H14 | 111.5° | 110.7° |
| N | C13 | C14 | 121.1° | 121.0° |
| N | C13 | C15 | 121.3° | 121.1° |
| C13 | C14 | C15 | 59.8° | 59.9° |
| C14 | C13 | C15 | 60.5° | 60.1° |
| C13 | C14 | H17 | 120.0° | 117.5° |
| C13 | C14 | H16 | 120.0° | 117.5° |
| C14 | C15 | C13 | 59.7° | 59.9° |
| C14 | C15 | H19 | 120.0° | 117.5° |
| C14 | C15 | H18 | 120.1° | 117.5° |
| C15 | C14 | H17 | 120.0° | 117.5° |
| C15 | C14 | H16 | 120.0° | 117.5° |
| C13 | C15 | H19 | 120.0° | 117.5° |
| C13 | C15 | H18 | 120.0° | 117.5° |
| H13 | N1 | H12 | 120.0° | 120.0° |
| H9 | C7 | H8 | 109.5° | 109.4° |
| H19 | C15 | H18 | 109.5° | 115.5° |
| H11 | C9 | H10 | 109.5° | 110.3° |
| H15 | C12 | H14 | 109.5° | 110.8° |
| H17 | C14 | H16 | 109.5° | 115.5° |
| H2 | C | H1 | 109.4° | 109.5° |
| H2 | C | H3 | 109.5° | 109.4° |
| H1 | C | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 4.7° | 0.0° |
| C | O | C1 | C6 | 176.1° | 179.7° |
| O | C | H2 | H1 | 120.0° | 120.0° |
| O | C | H2 | H3 | 120.0° | 120.0° |
| O | C | H1 | H3 | 120.0° | 120.0° |
| O | C1 | C2 | C6 | 179.2° | 179.8° |
| O | C1 | C2 | C3 | 177.7° | 180.0° |
| O | C1 | C6 | C5 | 177.2° | 179.7° |
| O | C1 | C6 | C7 | 6.6° | 0.2° |
| C1 | O | C | H2 | 180.0° | 180.0° |
| C1 | O | C | H1 | 60.0° | 60.0° |
| C1 | O | C | H3 | 60.0° | 60.0° |
| O | C1 | C2 | H4 | 2.3° | 0.3° |
| C1 | C2 | C3 | H4 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 1.3° | 0.6° |
| C2 | C1 | C6 | C5 | 3.5° | 0.0° |
| C2 | C1 | C6 | C7 | 172.7° | 180.0° |
| C1 | C2 | C3 | H5 | 178.7° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 0.1° | 0.6° |
| C3 | C2 | C1 | C6 | 3.1° | 0.3° |
| C2 | C3 | C4 | H6 | 179.9° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.4° | 0.3° |
| C3 | C4 | C5 | H7 | 179.6° | 179.7° |
| C4 | C3 | C2 | H4 | 178.8° | 179.7° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 2.2° | 0.0° |
| C4 | C5 | C6 | C7 | 173.9° | 180.0° |
| C5 | C4 | C3 | H5 | 179.9° | 180.0° |
| C5 | C6 | C1 | C7 | 176.2° | 180.0° |
| C5 | C6 | C7 | C8 | 100.2° | 95.0° |
| C6 | C5 | C4 | H6 | 179.6° | 180.0° |
| C5 | C6 | C7 | H9 | 139.7° | 25.1° |
| C5 | C6 | C7 | H8 | 20.0° | 145.0° |
| C1 | C6 | C7 | C8 | 83.8° | 85.0° |
| C1 | C6 | C5 | H7 | 177.8° | 180.0° |
| C1 | C6 | C7 | H9 | 36.4° | 155.0° |
| C1 | C6 | C7 | H8 | 156.0° | 35.0° |
| C6 | C1 | C2 | H4 | 176.9° | 180.0° |
| C6 | C7 | C8 | H9 | 120.2° | 120.0° |
| C6 | C7 | C8 | H8 | 120.2° | 120.0° |
| C6 | C7 | C8 | O1 | 25.9° | 0.0° |
| C6 | C7 | C8 | N | 154.2° | 180.0° |
| C7 | C6 | C5 | H7 | 6.1° | 0.0° |
| C6 | C7 | H9 | H8 | 119.5° | 120.0° |
| C7 | C8 | O1 | N | 179.9° | 180.0° |
| C7 | C8 | N | C9 | 3.7° | 0.1° |
| C7 | C8 | N | C13 | 178.6° | 180.0° |
| C8 | C7 | H9 | H8 | 119.5° | 120.0° |
| O1 | C8 | N | C9 | 176.2° | 179.9° |
| O1 | C8 | N | C13 | 1.3° | 0.0° |
| O1 | C8 | C7 | H9 | 146.1° | 120.0° |
| O1 | C8 | C7 | H8 | 94.3° | 120.0° |
| C8 | N | C9 | C13 | 175.6° | 179.9° |
| C8 | N | C9 | C10 | 165.2° | 155.9° |
| C8 | N | C13 | C12 | 169.0° | 178.8° |
| C8 | N | C13 | C14 | 45.3° | 34.7° |
| C8 | N | C13 | C15 | 26.8° | 36.9° |
| N | C8 | C7 | H9 | 34.0° | 60.0° |
| N | C8 | C7 | H8 | 85.7° | 60.0° |
| C8 | N | C9 | H11 | 46.2° | 85.3° |
| C8 | N | C9 | H10 | 75.8° | 37.0° |
| N | C9 | C10 | H11 | 119.0° | 118.8° |
| N | C9 | C10 | H10 | 119.0° | 119.0° |
| N | C9 | C10 | C11 | 163.9° | 154.9° |
| N | C9 | C10 | C12 | 37.5° | 36.8° |
| C9 | N | C13 | C12 | 6.7° | 1.1° |
| C9 | N | C13 | C14 | 139.0° | 145.2° |
| C9 | N | C13 | C15 | 148.8° | 143.2° |
| N | C9 | C10 | H | 76.7° | 81.3° |
| N | C9 | H11 | H10 | 122.9° | 122.4° |
| C9 | C10 | C11 | C12 | 118.5° | 112.2° |
| C9 | C10 | C11 | H | 119.4° | 123.9° |
| C9 | C10 | C11 | N1 | 110.5° | 64.6° |
| C9 | C10 | C11 | O2 | 66.0° | 115.4° |
| C9 | C10 | C12 | H | 114.3° | 118.1° |
| C9 | C10 | C12 | C13 | 41.0° | 35.2° |
| C10 | C9 | N | C13 | 19.2° | 24.1° |
| C10 | C9 | H11 | H10 | 122.9° | 122.2° |
| C9 | C10 | C12 | H15 | 159.6° | 153.5° |
| C9 | C10 | C12 | H14 | 77.6° | 83.2° |
| C10 | C11 | N1 | O2 | 176.4° | 180.0° |
| C11 | C10 | C12 | H | 122.2° | 123.8° |
| C11 | C10 | C12 | C13 | 164.5° | 153.3° |
| C10 | C11 | N1 | H13 | 176.5° | 0.0° |
| C10 | C11 | N1 | H12 | 3.5° | 179.8° |
| C11 | C10 | C9 | H11 | 77.2° | 36.1° |
| C11 | C10 | C9 | H10 | 44.9° | 86.1° |
| C11 | C10 | C12 | H15 | 76.9° | 88.4° |
| C11 | C10 | C12 | H14 | 45.9° | 34.9° |
| N1 | C11 | C10 | C12 | 131.0° | 176.8° |
| C11 | N1 | H13 | H12 | 180.0° | 179.8° |
| N1 | C11 | C10 | H | 8.9° | 59.3° |
| O2 | C11 | C10 | C12 | 52.5° | 3.2° |
| O2 | C11 | N1 | H13 | 0.0° | 180.0° |
| O2 | C11 | N1 | H12 | 180.0° | 0.2° |
| O2 | C11 | C10 | H | 174.6° | 120.7° |
| C10 | C12 | C13 | H15 | 118.6° | 118.3° |
| C10 | C12 | C13 | H14 | 118.6° | 118.4° |
| C10 | C12 | C13 | N | 29.4° | 22.0° |
| C10 | C12 | C13 | C14 | 115.3° | 122.4° |
| C10 | C12 | C13 | C15 | 171.7° | 166.6° |
| C12 | C10 | C9 | H11 | 156.5° | 82.0° |
| C12 | C10 | C9 | H10 | 81.4° | 155.8° |
| C10 | C12 | H15 | H14 | 123.9° | 123.3° |
| C12 | C13 | N | C14 | 145.7° | 144.1° |
| C12 | C13 | N | C15 | 142.2° | 144.3° |
| C12 | C13 | C14 | C15 | 109.8° | 109.9° |
| C13 | C12 | C10 | H | 73.3° | 82.9° |
| C12 | C13 | C15 | H19 | 137.4° | 2.3° |
| C12 | C13 | C15 | H18 | 3.7° | 142.6° |
| C13 | C12 | H15 | H14 | 123.9° | 123.3° |
| C12 | C13 | C14 | H17 | 140.8° | 142.6° |
| C12 | C13 | C14 | H16 | 0.4° | 2.5° |
| N | C13 | C14 | C15 | 110.8° | 110.5° |
| N | C13 | C15 | H19 | 1.2° | 142.2° |
| N | C13 | C15 | H18 | 140.0° | 2.8° |
| C13 | N | C9 | H11 | 138.2° | 94.8° |
| C13 | N | C9 | H10 | 99.7° | 143.0° |
| N | C13 | C12 | H15 | 148.0° | 140.3° |
| N | C13 | C12 | H14 | 89.2° | 96.4° |
| N | C13 | C14 | H17 | 1.4° | 3.0° |
| N | C13 | C14 | H16 | 139.8° | 142.1° |
| C13 | C14 | C15 | H17 | 109.4° | 107.5° |
| C13 | C14 | C15 | H16 | 109.4° | 107.5° |
| C14 | C13 | C15 | H19 | 109.4° | 107.5° |
| C14 | C13 | C15 | H18 | 109.4° | 107.5° |
| C14 | C13 | C12 | H15 | 3.3° | 4.1° |
| C14 | C13 | C12 | H14 | 126.0° | 119.2° |
| C13 | C14 | H17 | H16 | 144.8° | 145.8° |
| C14 | C15 | H19 | H18 | 144.9° | 145.8° |
| C15 | C14 | H17 | H16 | 144.9° | 145.7° |
| C13 | C15 | H19 | H18 | 144.8° | 145.6° |
| C15 | C13 | C12 | H15 | 69.7° | 75.1° |
| C15 | C13 | C12 | H14 | 53.0° | 48.2° |
| H6 | C4 | C5 | H7 | 0.4° | 0.0° |
| H6 | C4 | C3 | H5 | 0.1° | 0.3° |
| H | C10 | C9 | H11 | 42.3° | 159.9° |
| H | C10 | C9 | H10 | 164.4° | 37.7° |
| H | C10 | C12 | H15 | 45.4° | 35.4° |
| H | C10 | C12 | H14 | 168.1° | 158.8° |
| H19 | C15 | C14 | H17 | 0.0° | 145.0° |
| H19 | C15 | C14 | H16 | 141.2° | 0.0° |
| H18 | C15 | C14 | H17 | 141.2° | 0.1° |
| H18 | C15 | C14 | H16 | 0.0° | 145.1° |
| H2 | C | H1 | H3 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 1.2° | 0.3° |
