A1BS6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.32Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.35Å | 1.37Å | |
| O1 | C5 | doub | 1.22Å | 1.23Å | |
| C5 | N2 | sing | 1.35Å | 1.36Å | |
| N2 | C6 | sing | 1.40Å | 1.41Å | |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | CL | sing | 1.74Å | 1.74Å | |
| O2 | C9 | sing | 1.37Å | 1.38Å | |
| C12 | O2 | sing | 1.44Å | 1.43Å | |
| O3 | C12 | sing | 1.44Å | 1.43Å | |
| C8 | O3 | sing | 1.37Å | 1.38Å | |
| C13 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | C13 | sing | 1.53Å | 1.53Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 122.7° | 120.0° |
| N | C | C1 | 116.0° | 120.0° |
| C | N | H1 | 120.0° | 120.1° |
| C | N | H2 | 120.0° | 120.0° |
| O | C | C1 | 121.2° | 120.0° |
| C | C1 | C2 | 112.2° | 109.5° |
| C | C1 | C13 | 112.9° | 109.7° |
| C | C1 | H | 107.8° | 109.5° |
| C1 | C2 | C3 | 111.3° | 109.7° |
| C2 | C1 | C13 | 108.4° | 109.3° |
| C1 | C2 | H4 | 109.0° | 109.2° |
| C1 | C2 | H3 | 109.0° | 109.6° |
| C2 | C1 | H | 107.6° | 109.5° |
| C2 | C3 | C4 | 111.1° | 109.3° |
| C2 | C3 | H6 | 109.1° | 109.5° |
| C2 | C3 | H5 | 109.1° | 109.5° |
| C3 | C2 | H4 | 109.0° | 109.4° |
| C3 | C2 | H3 | 109.0° | 109.5° |
| C3 | C4 | N1 | 111.3° | 108.8° |
| C3 | C4 | H8 | 109.0° | 109.6° |
| C3 | C4 | H7 | 109.0° | 109.7° |
| C4 | C3 | H6 | 109.1° | 109.5° |
| C4 | C3 | H5 | 109.1° | 109.5° |
| C4 | N1 | C5 | 123.3° | 120.7° |
| C4 | N1 | C13 | 113.9° | 118.7° |
| N1 | C4 | H8 | 109.0° | 109.6° |
| N1 | C4 | H7 | 109.0° | 109.6° |
| N1 | C5 | O1 | 121.6° | 120.0° |
| N1 | C5 | N2 | 116.1° | 120.0° |
| C5 | N1 | C13 | 119.0° | 120.6° |
| O1 | C5 | N2 | 122.3° | 120.0° |
| C5 | N2 | C6 | 126.6° | 120.0° |
| C5 | N2 | H9 | 116.7° | 120.0° |
| N2 | C6 | C7 | 121.2° | 120.0° |
| N2 | C6 | C11 | 119.8° | 120.0° |
| C6 | N2 | H9 | 116.7° | 120.0° |
| C6 | C7 | C8 | 118.3° | 120.0° |
| C7 | C6 | C11 | 118.9° | 120.0° |
| C6 | C7 | H10 | 120.8° | 119.9° |
| C7 | C8 | C9 | 121.6° | 119.9° |
| C7 | C8 | O3 | 128.4° | 131.4° |
| C8 | C7 | H10 | 120.8° | 120.1° |
| C8 | C9 | C10 | 121.6° | 119.9° |
| C8 | C9 | O2 | 109.9° | 108.6° |
| C9 | C8 | O3 | 109.8° | 108.6° |
| C9 | C10 | C11 | 117.6° | 120.2° |
| C10 | C9 | O2 | 128.4° | 131.4° |
| C9 | C10 | H11 | 121.2° | 120.0° |
| C10 | C11 | C6 | 121.9° | 120.0° |
| C10 | C11 | CL | 118.1° | 120.0° |
| C11 | C10 | H11 | 121.2° | 119.9° |
| C6 | C11 | CL | 120.0° | 120.0° |
| C9 | O2 | C12 | 104.7° | 105.5° |
| O2 | C12 | O3 | 107.5° | 103.7° |
| O2 | C12 | H13 | 109.9° | 110.6° |
| O2 | C12 | H12 | 110.0° | 110.6° |
| C12 | O3 | C8 | 105.0° | 105.5° |
| O3 | C12 | H13 | 110.0° | 110.5° |
| O3 | C12 | H12 | 109.9° | 110.7° |
| N1 | C13 | C1 | 110.2° | 108.8° |
| N1 | C13 | H15 | 109.3° | 109.6° |
| N1 | C13 | H14 | 109.3° | 109.5° |
| C1 | C13 | H15 | 109.3° | 109.6° |
| C1 | C13 | H14 | 109.3° | 109.7° |
| C13 | C1 | H | 107.7° | 109.3° |
| H8 | C4 | H7 | 109.5° | 109.5° |
| H15 | C13 | H14 | 109.4° | 109.6° |
| H13 | C12 | H12 | 109.5° | 110.5° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H4 | C2 | H3 | 109.5° | 109.5° |
| H1 | N | H2 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 176.8° | 180.0° |
| N | C | C1 | C2 | 122.1° | 180.0° |
| N | C | C1 | C13 | 115.0° | 60.0° |
| N | C | C1 | H | 3.8° | 59.9° |
| C | N | H1 | H2 | 180.0° | 180.0° |
| O | C | C1 | C2 | 60.9° | 0.0° |
| O | C | C1 | C13 | 61.9° | 120.0° |
| O | C | C1 | H | 179.2° | 120.1° |
| O | C | N | H1 | 0.0° | 180.0° |
| O | C | N | H2 | 180.0° | 0.0° |
| C | C1 | C2 | C13 | 125.4° | 120.2° |
| C | C1 | C2 | H | 118.4° | 120.1° |
| C | C1 | C2 | C3 | 177.9° | 178.7° |
| C | C1 | C13 | N1 | 176.5° | 174.6° |
| C | C1 | C13 | H | 118.9° | 120.1° |
| C | C1 | C13 | H15 | 56.4° | 65.6° |
| C | C1 | C13 | H14 | 63.3° | 54.8° |
| C | C1 | C2 | H4 | 57.6° | 61.4° |
| C | C1 | C2 | H3 | 61.8° | 58.5° |
| C1 | C | N | H1 | 177.0° | 0.0° |
| C1 | C | N | H2 | 3.1° | 180.0° |
| C1 | C2 | C3 | H4 | 120.3° | 119.8° |
| C1 | C2 | C3 | H3 | 120.3° | 120.2° |
| C1 | C2 | C3 | C4 | 53.7° | 61.1° |
| C2 | C1 | C13 | N1 | 58.5° | 54.5° |
| C2 | C1 | C13 | H | 116.1° | 119.8° |
| C2 | C1 | C13 | H15 | 178.7° | 174.3° |
| C2 | C1 | C13 | H14 | 61.6° | 65.3° |
| C1 | C2 | C3 | H6 | 66.6° | 179.0° |
| C1 | C2 | C3 | H5 | 173.9° | 58.8° |
| C1 | C2 | H4 | H3 | 119.2° | 120.0° |
| C2 | C3 | C4 | H6 | 120.2° | 119.9° |
| C2 | C3 | C4 | H5 | 120.2° | 120.0° |
| C2 | C3 | C4 | N1 | 51.3° | 54.6° |
| C3 | C2 | C1 | C13 | 56.7° | 61.1° |
| C2 | C3 | C4 | H8 | 171.6° | 65.2° |
| C2 | C3 | C4 | H7 | 69.0° | 174.5° |
| C2 | C3 | H6 | H5 | 119.2° | 120.1° |
| C3 | C2 | H4 | H3 | 119.1° | 120.0° |
| C3 | C2 | C1 | H | 59.5° | 58.6° |
| C3 | C4 | N1 | H8 | 120.3° | 119.9° |
| C3 | C4 | N1 | H7 | 120.3° | 120.0° |
| C3 | C4 | N1 | C5 | 146.7° | 126.3° |
| C3 | C4 | N1 | C13 | 55.3° | 53.8° |
| C3 | C4 | H8 | H7 | 119.2° | 120.4° |
| C4 | C3 | H6 | H5 | 119.3° | 120.1° |
| C4 | C3 | C2 | H4 | 173.9° | 58.7° |
| C4 | C3 | C2 | H3 | 66.6° | 178.6° |
| C4 | N1 | C5 | C13 | 156.9° | 179.8° |
| C4 | N1 | C5 | O1 | 171.8° | 175.2° |
| C4 | N1 | C5 | N2 | 5.4° | 4.8° |
| C4 | N1 | C13 | C1 | 59.4° | 53.8° |
| N1 | C4 | H8 | H7 | 119.2° | 120.2° |
| C4 | N1 | C13 | H15 | 179.5° | 173.7° |
| C4 | N1 | C13 | H14 | 60.7° | 66.1° |
| N1 | C4 | C3 | H6 | 69.0° | 174.6° |
| N1 | C4 | C3 | H5 | 171.5° | 65.3° |
| N1 | C5 | O1 | N2 | 177.0° | 180.0° |
| N1 | C5 | N2 | C6 | 178.4° | 175.0° |
| C5 | N1 | C13 | C1 | 141.7° | 126.4° |
| C5 | N1 | C4 | H8 | 26.5° | 113.8° |
| C5 | N1 | C4 | H7 | 93.0° | 6.4° |
| C5 | N1 | C13 | H15 | 21.5° | 6.5° |
| C5 | N1 | C13 | H14 | 98.2° | 113.7° |
| N1 | C5 | N2 | H9 | 1.6° | 5.0° |
| O1 | C5 | N2 | C6 | 4.4° | 5.0° |
| O1 | C5 | N1 | C13 | 14.9° | 4.6° |
| O1 | C5 | N2 | H9 | 175.6° | 175.0° |
| C5 | N2 | C6 | H9 | 180.0° | 180.0° |
| C5 | N2 | C6 | C7 | 110.4° | 18.9° |
| C5 | N2 | C6 | C11 | 73.6° | 161.4° |
| N2 | C5 | N1 | C13 | 162.3° | 175.4° |
| N2 | C6 | C7 | C11 | 176.1° | 179.7° |
| N2 | C6 | C7 | C8 | 174.1° | 179.7° |
| N2 | C6 | C11 | C10 | 176.3° | 179.8° |
| N2 | C6 | C11 | CL | 1.3° | 0.3° |
| N2 | C6 | C7 | H10 | 5.9° | 0.3° |
| C6 | C7 | C8 | H10 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 2.6° | 0.0° |
| C7 | C6 | C11 | C10 | 0.2° | 0.0° |
| C7 | C6 | C11 | CL | 177.4° | 180.0° |
| C6 | C7 | C8 | O3 | 171.5° | 180.0° |
| C7 | C6 | N2 | H9 | 69.6° | 161.2° |
| C7 | C8 | C9 | O3 | 175.1° | 180.0° |
| C7 | C8 | C9 | C10 | 1.0° | 0.0° |
| C8 | C7 | C6 | C11 | 1.9° | 0.0° |
| C7 | C8 | C9 | O2 | 178.0° | 180.0° |
| C7 | C8 | O3 | C12 | 166.3° | 162.7° |
| C8 | C9 | C10 | O2 | 176.4° | 179.9° |
| C8 | C9 | C10 | C11 | 1.2° | 0.0° |
| C8 | C9 | O2 | C12 | 12.9° | 17.2° |
| C9 | C8 | O3 | C12 | 8.3° | 17.3° |
| C9 | C8 | C7 | H10 | 177.4° | 179.9° |
| C8 | C9 | C10 | H11 | 178.8° | 179.9° |
| C9 | C10 | C11 | H11 | 180.0° | 179.9° |
| C9 | C10 | C11 | C6 | 1.8° | 0.0° |
| C9 | C10 | C11 | CL | 175.8° | 180.0° |
| C10 | C9 | O2 | C12 | 163.9° | 162.7° |
| C10 | C9 | C8 | O3 | 174.0° | 180.0° |
| C10 | C11 | C6 | CL | 177.6° | 180.0° |
| C11 | C10 | C9 | O2 | 175.2° | 179.9° |
| C11 | C6 | C7 | H10 | 178.1° | 180.0° |
| C6 | C11 | C10 | H11 | 178.2° | 180.0° |
| C11 | C6 | N2 | H9 | 106.4° | 18.6° |
| CL | C11 | C10 | H11 | 4.2° | 0.1° |
| C9 | O2 | C12 | O3 | 17.9° | 27.1° |
| O2 | C9 | C8 | O3 | 2.9° | 0.0° |
| O2 | C9 | C10 | H11 | 4.9° | 0.0° |
| C9 | O2 | C12 | H13 | 137.6° | 91.4° |
| C9 | O2 | C12 | H12 | 101.8° | 145.8° |
| O2 | C12 | O3 | H13 | 119.7° | 118.5° |
| O2 | C12 | O3 | H12 | 119.7° | 118.6° |
| O2 | C12 | O3 | C8 | 16.2° | 27.1° |
| O2 | C12 | H13 | H12 | 120.9° | 122.8° |
| O3 | C12 | H13 | H12 | 120.9° | 123.0° |
| O3 | C8 | C7 | H10 | 8.5° | 0.0° |
| C8 | O3 | C12 | H13 | 135.9° | 91.4° |
| C8 | O3 | C12 | H12 | 103.5° | 145.7° |
| N1 | C13 | C1 | H15 | 120.1° | 119.8° |
| N1 | C13 | C1 | H14 | 120.1° | 119.8° |
| C13 | N1 | C4 | H8 | 175.6° | 66.0° |
| C13 | N1 | C4 | H7 | 64.9° | 173.8° |
| N1 | C13 | H15 | H14 | 119.7° | 120.2° |
| N1 | C13 | C1 | H | 57.6° | 65.3° |
| C1 | C13 | H15 | H14 | 119.6° | 120.5° |
| C13 | C1 | C2 | H4 | 177.0° | 58.8° |
| C13 | C1 | C2 | H3 | 63.6° | 178.7° |
| H8 | C4 | C3 | H6 | 51.3° | 54.7° |
| H8 | C4 | C3 | H5 | 68.2° | 174.8° |
| H7 | C4 | C3 | H6 | 170.8° | 65.6° |
| H7 | C4 | C3 | H5 | 51.3° | 54.6° |
| H15 | C13 | C1 | H | 62.5° | 54.5° |
| H14 | C13 | C1 | H | 177.8° | 174.9° |
| H6 | C3 | C2 | H4 | 53.7° | 61.3° |
| H6 | C3 | C2 | H3 | 173.1° | 58.7° |
| H5 | C3 | C2 | H4 | 65.8° | 178.6° |
| H5 | C3 | C2 | H3 | 53.6° | 61.4° |
| H4 | C2 | C1 | H | 60.8° | 178.5° |
| H3 | C2 | C1 | H | 179.8° | 61.6° |
