A1BS3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C3 | C1 | sing | 1.53Å | 1.54Å | |
| C1 | C4 | sing | 1.51Å | 1.55Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.36Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | N | sing | 1.40Å | 1.41Å | |
| N | C10 | sing | 1.35Å | 1.36Å | |
| O | C10 | doub | 1.22Å | 1.21Å | |
| C10 | N1 | sing | 1.35Å | 1.37Å | |
| N1 | C11 | sing | 1.47Å | 1.47Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| N2 | C15 | sing | 1.35Å | 1.32Å | |
| C15 | O1 | doub | 1.21Å | 1.23Å | |
| C16 | C14 | sing | 1.53Å | 1.52Å | |
| N1 | C16 | sing | 1.47Å | 1.46Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| N2 | H22 | sing | 0.97Å | 1.00Å | |
| N2 | H21 | sing | 0.97Å | 1.00Å | |
| C14 | H | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| N | H14 | sing | 0.97Å | 1.00Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 109.5° | 109.4° |
| C | C1 | C3 | 106.6° | 109.5° |
| C | C1 | C4 | 110.7° | 109.5° |
| C1 | C | H2 | 109.5° | 109.4° |
| C1 | C | H1 | 109.4° | 109.5° |
| C1 | C | H3 | 109.5° | 109.5° |
| C2 | C1 | C3 | 105.6° | 109.4° |
| C2 | C1 | C4 | 112.2° | 109.5° |
| C1 | C2 | H6 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.5° | 109.5° |
| C1 | C2 | H5 | 109.5° | 109.5° |
| C3 | C1 | C4 | 112.0° | 109.5° |
| C1 | C3 | H8 | 109.5° | 109.5° |
| C1 | C3 | H9 | 109.5° | 109.5° |
| C1 | C3 | H7 | 109.5° | 109.5° |
| C1 | C4 | C5 | 117.4° | 120.0° |
| C1 | C4 | C9 | 124.5° | 120.1° |
| C4 | C5 | C6 | 120.8° | 120.0° |
| C5 | C4 | C9 | 118.1° | 119.9° |
| C4 | C5 | H10 | 119.6° | 120.0° |
| C5 | C6 | C7 | 120.5° | 120.2° |
| C6 | C5 | H10 | 119.6° | 120.0° |
| C5 | C6 | H11 | 119.8° | 119.9° |
| C6 | C7 | C8 | 120.4° | 120.1° |
| C7 | C6 | H11 | 119.8° | 119.9° |
| C6 | C7 | H12 | 119.8° | 120.0° |
| C7 | C8 | C9 | 119.7° | 119.9° |
| C8 | C7 | H12 | 119.8° | 120.0° |
| C7 | C8 | H13 | 120.1° | 120.0° |
| C8 | C9 | C4 | 120.4° | 119.9° |
| C8 | C9 | N | 118.8° | 120.1° |
| C9 | C8 | H13 | 120.1° | 120.0° |
| C4 | C9 | N | 120.7° | 120.0° |
| C9 | N | C10 | 123.2° | 120.0° |
| C9 | N | H14 | 118.4° | 120.0° |
| N | C10 | O | 121.3° | 120.0° |
| N | C10 | N1 | 116.6° | 120.0° |
| C10 | N | H14 | 118.4° | 120.0° |
| O | C10 | N1 | 122.0° | 120.0° |
| C10 | N1 | C11 | 125.4° | 120.6° |
| C10 | N1 | C16 | 120.0° | 120.6° |
| N1 | C11 | C12 | 110.9° | 108.8° |
| C11 | N1 | C16 | 111.9° | 118.8° |
| N1 | C11 | H16 | 109.1° | 109.6° |
| N1 | C11 | H15 | 109.1° | 109.6° |
| C11 | C12 | C13 | 110.0° | 109.3° |
| C11 | C12 | H17 | 109.3° | 109.5° |
| C11 | C12 | H18 | 109.4° | 109.5° |
| C12 | C11 | H16 | 109.1° | 109.6° |
| C12 | C11 | H15 | 109.1° | 109.6° |
| C12 | C13 | C14 | 110.7° | 109.6° |
| C12 | C13 | H19 | 109.2° | 109.5° |
| C12 | C13 | H20 | 109.1° | 109.5° |
| C13 | C12 | H17 | 109.3° | 109.5° |
| C13 | C12 | H18 | 109.3° | 109.5° |
| C13 | C14 | C15 | 110.1° | 109.5° |
| C13 | C14 | C16 | 110.7° | 109.3° |
| C14 | C13 | H19 | 109.2° | 109.4° |
| C14 | C13 | H20 | 109.2° | 109.5° |
| C13 | C14 | H | 108.1° | 109.5° |
| C14 | C15 | N2 | 115.7° | 120.0° |
| C14 | C15 | O1 | 120.8° | 120.0° |
| C15 | C14 | C16 | 111.1° | 109.5° |
| C15 | C14 | H | 108.4° | 109.5° |
| N2 | C15 | O1 | 123.4° | 120.0° |
| C15 | N2 | H22 | 120.0° | 119.9° |
| C15 | N2 | H21 | 120.0° | 120.0° |
| C14 | C16 | N1 | 109.3° | 108.8° |
| C16 | C14 | H | 108.3° | 109.6° |
| C14 | C16 | H23 | 109.5° | 109.6° |
| C14 | C16 | H24 | 109.5° | 109.6° |
| N1 | C16 | H23 | 109.5° | 109.6° |
| N1 | C16 | H24 | 109.5° | 109.6° |
| H19 | C13 | H20 | 109.4° | 109.4° |
| H22 | N2 | H21 | 120.0° | 120.1° |
| H17 | C12 | H18 | 109.5° | 109.5° |
| H16 | C11 | H15 | 109.4° | 109.7° |
| H23 | C16 | H24 | 109.5° | 109.7° |
| H8 | C3 | H9 | 109.5° | 109.4° |
| H8 | C3 | H7 | 109.4° | 109.5° |
| H9 | C3 | H7 | 109.5° | 109.4° |
| H6 | C2 | H4 | 109.5° | 109.5° |
| H6 | C2 | H5 | 109.5° | 109.4° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H2 | C | H1 | 109.5° | 109.5° |
| H2 | C | H3 | 109.4° | 109.5° |
| H1 | C | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C3 | 114.4° | 120.0° |
| C | C1 | C2 | C4 | 123.3° | 120.0° |
| C | C1 | C3 | C4 | 121.2° | 120.0° |
| C | C1 | C4 | C5 | 122.8° | 112.9° |
| C | C1 | C4 | C9 | 56.2° | 66.8° |
| C | C1 | C3 | H8 | 180.0° | 180.0° |
| C | C1 | C3 | H9 | 60.0° | 60.0° |
| C | C1 | C3 | H7 | 60.0° | 60.0° |
| C | C1 | C2 | H6 | 180.0° | 54.2° |
| C | C1 | C2 | H4 | 60.0° | 65.8° |
| C | C1 | C2 | H5 | 60.0° | 174.1° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C1 | C | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | C3 | C4 | 122.4° | 120.0° |
| C2 | C1 | C4 | C5 | 114.5° | 127.1° |
| C2 | C1 | C4 | C9 | 66.4° | 53.2° |
| C2 | C1 | C3 | H8 | 63.6° | 60.0° |
| C2 | C1 | C3 | H9 | 176.4° | 60.0° |
| C2 | C1 | C3 | H7 | 56.4° | 180.0° |
| C1 | C2 | H6 | H4 | 120.0° | 120.0° |
| C1 | C2 | H6 | H5 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 120.0° | 120.0° |
| C2 | C1 | C | H2 | 180.0° | 171.4° |
| C2 | C1 | C | H1 | 60.0° | 51.4° |
| C2 | C1 | C | H3 | 60.0° | 68.6° |
| C3 | C1 | C4 | C5 | 4.0° | 7.1° |
| C3 | C1 | C4 | C9 | 175.0° | 173.2° |
| C1 | C3 | H8 | H9 | 120.0° | 120.1° |
| C1 | C3 | H8 | H7 | 120.0° | 120.0° |
| C1 | C3 | H9 | H7 | 120.0° | 120.0° |
| C3 | C1 | C2 | H6 | 65.6° | 174.1° |
| C3 | C1 | C2 | H4 | 54.4° | 54.1° |
| C3 | C1 | C2 | H5 | 174.4° | 65.9° |
| C3 | C1 | C | H2 | 66.2° | 51.5° |
| C3 | C1 | C | H1 | 173.8° | 68.5° |
| C3 | C1 | C | H3 | 53.8° | 171.5° |
| C1 | C4 | C5 | C9 | 179.1° | 179.7° |
| C1 | C4 | C5 | C6 | 179.1° | 179.8° |
| C1 | C4 | C9 | C8 | 179.8° | 179.7° |
| C1 | C4 | C9 | N | 1.8° | 0.3° |
| C1 | C4 | C5 | H10 | 0.9° | 0.3° |
| C4 | C1 | C3 | H8 | 58.8° | 60.0° |
| C4 | C1 | C3 | H9 | 61.2° | 180.0° |
| C4 | C1 | C3 | H7 | 178.7° | 60.0° |
| C4 | C1 | C2 | H6 | 56.6° | 65.8° |
| C4 | C1 | C2 | H4 | 176.7° | 174.2° |
| C4 | C1 | C2 | H5 | 63.3° | 54.1° |
| C4 | C1 | C | H2 | 55.8° | 68.6° |
| C4 | C1 | C | H1 | 64.2° | 171.4° |
| C4 | C1 | C | H3 | 175.8° | 51.4° |
| C4 | C5 | C6 | H10 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.8° | 0.1° |
| C5 | C4 | C9 | C8 | 1.2° | 0.0° |
| C5 | C4 | C9 | N | 177.2° | 180.0° |
| C4 | C5 | C6 | H11 | 179.1° | 180.0° |
| C5 | C6 | C7 | H11 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.7° | 0.1° |
| C6 | C5 | C4 | C9 | 1.8° | 0.0° |
| C5 | C6 | C7 | H12 | 179.2° | 180.0° |
| C6 | C7 | C8 | H12 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 1.3° | 0.0° |
| C7 | C6 | C5 | H10 | 179.2° | 180.0° |
| C6 | C7 | C8 | H13 | 178.7° | 179.9° |
| C7 | C8 | C9 | H13 | 180.0° | 179.9° |
| C7 | C8 | C9 | C4 | 0.3° | 0.0° |
| C7 | C8 | C9 | N | 178.8° | 180.0° |
| C8 | C7 | C6 | H11 | 179.3° | 180.0° |
| C8 | C9 | C4 | N | 178.4° | 180.0° |
| C8 | C9 | N | C10 | 82.5° | 24.9° |
| C9 | C8 | C7 | H12 | 178.7° | 179.9° |
| C8 | C9 | N | H14 | 97.5° | 155.1° |
| C4 | C9 | N | C10 | 99.1° | 155.2° |
| C9 | C4 | C5 | H10 | 178.2° | 180.0° |
| C4 | C9 | C8 | H13 | 179.7° | 179.9° |
| C4 | C9 | N | H14 | 81.0° | 24.9° |
| C9 | N | C10 | H14 | 180.0° | 180.0° |
| C9 | N | C10 | O | 3.1° | 2.3° |
| C9 | N | C10 | N1 | 179.0° | 177.6° |
| N | C9 | C8 | H13 | 1.2° | 0.1° |
| N | C10 | O | N1 | 175.7° | 180.0° |
| N | C10 | N1 | C11 | 4.1° | 174.5° |
| N | C10 | N1 | C16 | 163.6° | 5.8° |
| O | C10 | N1 | C11 | 180.0° | 5.5° |
| O | C10 | N1 | C16 | 20.5° | 174.2° |
| O | C10 | N | H14 | 177.0° | 177.6° |
| C10 | N1 | C11 | C16 | 160.9° | 179.7° |
| C10 | N1 | C11 | C12 | 100.6° | 126.1° |
| C10 | N1 | C16 | C14 | 101.1° | 126.1° |
| C10 | N1 | C11 | H16 | 139.2° | 114.1° |
| C10 | N1 | C11 | H15 | 19.7° | 6.3° |
| C10 | N1 | C16 | H23 | 138.9° | 6.3° |
| C10 | N1 | C16 | H24 | 18.8° | 114.1° |
| N1 | C10 | N | H14 | 1.0° | 2.4° |
| N1 | C11 | C12 | H16 | 120.2° | 119.7° |
| N1 | C11 | C12 | H15 | 120.2° | 119.8° |
| N1 | C11 | C12 | C13 | 55.5° | 54.6° |
| C11 | N1 | C16 | C14 | 60.9° | 53.6° |
| N1 | C11 | C12 | H17 | 175.5° | 65.3° |
| N1 | C11 | C12 | H18 | 64.6° | 174.5° |
| N1 | C11 | H16 | H15 | 119.3° | 120.4° |
| C11 | N1 | C16 | H23 | 59.0° | 173.4° |
| C11 | N1 | C16 | H24 | 179.1° | 66.2° |
| C11 | C12 | C13 | H17 | 120.1° | 119.9° |
| C11 | C12 | C13 | H18 | 120.1° | 120.0° |
| C11 | C12 | C13 | C14 | 53.0° | 61.4° |
| C12 | C11 | N1 | C16 | 60.3° | 53.6° |
| C11 | C12 | C13 | H19 | 67.2° | 178.6° |
| C11 | C12 | C13 | H20 | 173.2° | 58.7° |
| C11 | C12 | H17 | H18 | 119.8° | 120.1° |
| C12 | C11 | H16 | H15 | 119.4° | 120.4° |
| C12 | C13 | C14 | H19 | 120.2° | 120.1° |
| C12 | C13 | C14 | H20 | 120.2° | 120.1° |
| C12 | C13 | C14 | C15 | 178.1° | 178.7° |
| C12 | C13 | C14 | C16 | 54.8° | 61.4° |
| C12 | C13 | H19 | H20 | 119.4° | 120.0° |
| C12 | C13 | C14 | H | 63.6° | 58.6° |
| C13 | C12 | H17 | H18 | 119.7° | 120.1° |
| C13 | C12 | C11 | H16 | 64.8° | 65.1° |
| C13 | C12 | C11 | H15 | 175.7° | 174.4° |
| C13 | C14 | C15 | C16 | 123.1° | 119.8° |
| C13 | C14 | C15 | H | 118.1° | 120.0° |
| C13 | C14 | C15 | N2 | 102.7° | 180.0° |
| C13 | C14 | C15 | O1 | 73.6° | 0.0° |
| C13 | C14 | C16 | H | 118.4° | 119.9° |
| C13 | C14 | C16 | N1 | 57.7° | 54.6° |
| C14 | C13 | H19 | H20 | 119.4° | 119.9° |
| C14 | C13 | C12 | H17 | 173.0° | 58.6° |
| C14 | C13 | C12 | H18 | 67.1° | 178.7° |
| C13 | C14 | C16 | H23 | 62.3° | 174.4° |
| C13 | C14 | C16 | H24 | 177.7° | 65.2° |
| C14 | C15 | N2 | O1 | 176.1° | 180.0° |
| C15 | C14 | C16 | H | 118.9° | 120.1° |
| C15 | C14 | C16 | N1 | 179.6° | 174.5° |
| C15 | C14 | C13 | H19 | 57.9° | 58.6° |
| C15 | C14 | C13 | H20 | 61.7° | 61.2° |
| C14 | C15 | N2 | H22 | 176.2° | 180.0° |
| C14 | C15 | N2 | H21 | 3.9° | 0.0° |
| C15 | C14 | C16 | H23 | 60.5° | 65.6° |
| C15 | C14 | C16 | H24 | 59.6° | 54.7° |
| N2 | C15 | C14 | C16 | 134.3° | 60.2° |
| C15 | N2 | H22 | H21 | 180.0° | 179.9° |
| N2 | C15 | C14 | H | 15.4° | 60.0° |
| O1 | C15 | C14 | C16 | 49.5° | 119.8° |
| O1 | C15 | N2 | H22 | 0.0° | 0.0° |
| O1 | C15 | N2 | H21 | 180.0° | 179.9° |
| O1 | C15 | C14 | H | 168.4° | 120.0° |
| C14 | C16 | N1 | H23 | 120.0° | 119.8° |
| C14 | C16 | N1 | H24 | 119.9° | 119.8° |
| C16 | C14 | C13 | H19 | 65.4° | 178.6° |
| C16 | C14 | C13 | H20 | 175.0° | 58.7° |
| C14 | C16 | H23 | H24 | 120.1° | 120.3° |
| N1 | C16 | C14 | H | 60.7° | 65.3° |
| C16 | N1 | C11 | H16 | 59.9° | 66.2° |
| C16 | N1 | C11 | H15 | 179.4° | 173.4° |
| N1 | C16 | H23 | H24 | 120.1° | 120.4° |
| H10 | C5 | C6 | H11 | 0.8° | 0.0° |
| H11 | C6 | C7 | H12 | 0.7° | 0.1° |
| H12 | C7 | C8 | H13 | 1.3° | 0.0° |
| H19 | C13 | C14 | H | 176.1° | 61.4° |
| H19 | C13 | C12 | H17 | 52.8° | 61.5° |
| H19 | C13 | C12 | H18 | 172.7° | 58.6° |
| H20 | C13 | C14 | H | 56.6° | 178.7° |
| H20 | C13 | C12 | H17 | 66.7° | 178.6° |
| H20 | C13 | C12 | H18 | 53.1° | 61.3° |
| H | C14 | C16 | H23 | 179.4° | 54.5° |
| H | C14 | C16 | H24 | 59.3° | 174.9° |
| H17 | C12 | C11 | H16 | 55.3° | 174.9° |
| H17 | C12 | C11 | H15 | 64.3° | 54.5° |
| H18 | C12 | C11 | H16 | 175.1° | 54.8° |
| H18 | C12 | C11 | H15 | 55.6° | 65.6° |
| H8 | C3 | H9 | H7 | 120.0° | 119.9° |
| H6 | C2 | H4 | H5 | 120.0° | 120.0° |
| H2 | C | H1 | H3 | 120.0° | 120.1° |
