A1BS4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.43Å | |
| O | C1 | sing | 1.36Å | 1.38Å | |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| N | C2 | sing | 1.40Å | 1.42Å | |
| C3 | N | sing | 1.35Å | 1.35Å | |
| O1 | C3 | doub | 1.22Å | 1.22Å | |
| N1 | C3 | sing | 1.35Å | 1.37Å | |
| N1 | C4 | sing | 1.47Å | 1.47Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C8 | C7 | sing | 1.51Å | 1.52Å | |
| N2 | C8 | sing | 1.35Å | 1.33Å | |
| O2 | C8 | doub | 1.21Å | 1.24Å | |
| C7 | C9 | sing | 1.54Å | 1.53Å | |
| C9 | N1 | sing | 1.47Å | 1.47Å | |
| C2 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| F | C14 | sing | 1.40Å | 1.35Å | |
| F1 | C14 | sing | 1.40Å | 1.32Å | |
| C14 | F2 | sing | 1.40Å | 1.32Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 116.3° | 117.0° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H3 | 109.5° | 109.5° |
| O | C | H1 | 109.5° | 109.5° |
| O | C1 | C2 | 119.7° | 120.1° |
| O | C1 | C13 | 119.0° | 120.1° |
| C1 | C2 | N | 119.3° | 120.1° |
| C1 | C2 | C10 | 119.5° | 119.8° |
| C2 | C1 | C13 | 121.3° | 119.9° |
| C2 | N | C3 | 121.2° | 120.0° |
| N | C2 | C10 | 121.1° | 120.1° |
| C2 | N | H4 | 119.4° | 120.0° |
| N | C3 | O1 | 121.8° | 120.0° |
| N | C3 | N1 | 116.4° | 120.0° |
| C3 | N | H4 | 119.4° | 120.0° |
| O1 | C3 | N1 | 121.7° | 120.0° |
| C3 | N1 | C4 | 123.6° | 120.7° |
| C3 | N1 | C9 | 119.8° | 120.6° |
| N1 | C4 | C5 | 111.8° | 108.8° |
| C4 | N1 | C9 | 115.2° | 118.7° |
| N1 | C4 | H5 | 108.9° | 109.6° |
| N1 | C4 | H6 | 108.9° | 109.6° |
| C4 | C5 | C6 | 111.4° | 109.4° |
| C5 | C4 | H5 | 108.9° | 109.6° |
| C5 | C4 | H6 | 108.9° | 109.6° |
| C4 | C5 | H7 | 109.0° | 109.5° |
| C4 | C5 | H8 | 109.0° | 109.5° |
| C5 | C6 | C7 | 111.0° | 109.5° |
| C6 | C5 | H7 | 109.0° | 109.5° |
| C6 | C5 | H8 | 109.0° | 109.5° |
| C5 | C6 | H9 | 109.1° | 109.4° |
| C5 | C6 | H10 | 109.1° | 109.5° |
| C6 | C7 | C8 | 111.8° | 109.5° |
| C6 | C7 | C9 | 109.7° | 109.3° |
| C7 | C6 | H9 | 109.1° | 109.5° |
| C7 | C6 | H10 | 109.1° | 109.5° |
| C6 | C7 | H | 108.1° | 109.5° |
| C7 | C8 | N2 | 115.8° | 120.0° |
| C7 | C8 | O2 | 121.2° | 120.0° |
| C8 | C7 | C9 | 110.8° | 109.4° |
| C8 | C7 | H | 108.2° | 109.5° |
| N2 | C8 | O2 | 123.0° | 120.0° |
| C8 | N2 | H11 | 120.0° | 120.0° |
| C8 | N2 | H12 | 120.0° | 120.0° |
| C7 | C9 | N1 | 109.5° | 108.5° |
| C9 | C7 | H | 108.1° | 109.7° |
| C7 | C9 | H13 | 109.4° | 109.6° |
| C7 | C9 | H14 | 109.5° | 109.6° |
| N1 | C9 | H13 | 109.5° | 109.5° |
| N1 | C9 | H14 | 109.5° | 109.9° |
| C2 | C10 | C11 | 119.5° | 120.0° |
| C2 | C10 | H15 | 120.3° | 120.0° |
| C10 | C11 | C12 | 120.6° | 120.1° |
| C11 | C10 | H15 | 120.3° | 120.0° |
| C10 | C11 | H16 | 119.7° | 119.9° |
| C11 | C12 | C13 | 121.3° | 120.2° |
| C11 | C12 | H17 | 119.4° | 119.9° |
| C12 | C11 | H16 | 119.7° | 119.9° |
| C12 | C13 | C1 | 117.8° | 120.0° |
| C12 | C13 | C14 | 118.5° | 120.0° |
| C13 | C12 | H17 | 119.3° | 119.9° |
| C1 | C13 | C14 | 123.5° | 120.1° |
| C13 | C14 | F | 112.4° | 109.5° |
| C13 | C14 | F1 | 112.4° | 109.5° |
| C13 | C14 | F2 | 111.6° | 109.5° |
| F | C14 | F1 | 105.3° | 109.5° |
| F | C14 | F2 | 107.3° | 109.4° |
| F1 | C14 | F2 | 107.4° | 109.5° |
| H5 | C4 | H6 | 109.5° | 109.7° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| H9 | C6 | H10 | 109.4° | 109.4° |
| H2 | C | H3 | 109.4° | 109.4° |
| H2 | C | H1 | 109.5° | 109.5° |
| H3 | C | H1 | 109.5° | 109.5° |
| H13 | C9 | H14 | 109.5° | 109.7° |
| H11 | N2 | H12 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 79.9° | 90.0° |
| C | O | C1 | C13 | 101.7° | 90.0° |
| O | C | H2 | H3 | 120.0° | 120.0° |
| O | C | H2 | H1 | 120.0° | 120.0° |
| O | C | H3 | H1 | 120.0° | 120.0° |
| O | C1 | C2 | C13 | 178.4° | 180.0° |
| O | C1 | C2 | N | 2.3° | 0.1° |
| O | C1 | C2 | C10 | 179.5° | 180.0° |
| O | C1 | C13 | C12 | 180.0° | 179.7° |
| O | C1 | C13 | C14 | 3.7° | 0.0° |
| C1 | O | C | H2 | 180.0° | 60.0° |
| C1 | O | C | H3 | 60.0° | 179.9° |
| C1 | O | C | H1 | 60.0° | 60.0° |
| C1 | C2 | N | C10 | 177.2° | 179.9° |
| C1 | C2 | N | C3 | 115.5° | 161.6° |
| C1 | C2 | C10 | C11 | 0.1° | 0.0° |
| C2 | C1 | C13 | C12 | 1.6° | 0.3° |
| C2 | C1 | C13 | C14 | 174.7° | 180.0° |
| C1 | C2 | C10 | H15 | 180.0° | 179.7° |
| C1 | C2 | N | H4 | 64.5° | 18.4° |
| C2 | N | C3 | H4 | 180.0° | 180.0° |
| C2 | N | C3 | O1 | 7.7° | 5.0° |
| C2 | N | C3 | N1 | 177.4° | 175.1° |
| N | C2 | C10 | C11 | 177.1° | 179.9° |
| N | C2 | C1 | C13 | 176.1° | 180.0° |
| N | C2 | C10 | H15 | 2.9° | 0.2° |
| N | C3 | O1 | N1 | 174.7° | 180.0° |
| N | C3 | N1 | C4 | 16.1° | 4.6° |
| N | C3 | N1 | C9 | 178.1° | 175.7° |
| C3 | N | C2 | C10 | 67.3° | 18.5° |
| O1 | C3 | N1 | C4 | 169.0° | 175.4° |
| O1 | C3 | N1 | C9 | 3.1° | 4.3° |
| O1 | C3 | N | H4 | 172.3° | 175.0° |
| C3 | N1 | C4 | C9 | 166.4° | 179.7° |
| C3 | N1 | C4 | C5 | 112.8° | 126.4° |
| C3 | N1 | C9 | C7 | 109.6° | 126.3° |
| C3 | N1 | C4 | H5 | 126.9° | 113.8° |
| C3 | N1 | C4 | H6 | 7.6° | 6.7° |
| N1 | C3 | N | H4 | 2.6° | 5.0° |
| C3 | N1 | C9 | H13 | 130.5° | 6.8° |
| C3 | N1 | C9 | H14 | 10.4° | 113.8° |
| N1 | C4 | C5 | H5 | 120.3° | 119.8° |
| N1 | C4 | C5 | H6 | 120.4° | 119.8° |
| N1 | C4 | C5 | C6 | 49.9° | 54.6° |
| C4 | N1 | C9 | C7 | 57.4° | 53.9° |
| N1 | C4 | H5 | H6 | 119.0° | 120.4° |
| N1 | C4 | C5 | H7 | 170.1° | 174.6° |
| N1 | C4 | C5 | H8 | 70.4° | 65.4° |
| C4 | N1 | C9 | H13 | 62.6° | 173.5° |
| C4 | N1 | C9 | H14 | 177.4° | 65.9° |
| C4 | C5 | C6 | H7 | 120.3° | 120.0° |
| C4 | C5 | C6 | H8 | 120.3° | 120.0° |
| C4 | C5 | C6 | C7 | 52.9° | 61.4° |
| C5 | C4 | N1 | C9 | 53.7° | 53.9° |
| C5 | C4 | H5 | H6 | 118.9° | 120.3° |
| C4 | C5 | H7 | H8 | 119.2° | 120.0° |
| C4 | C5 | C6 | H9 | 67.4° | 58.7° |
| C4 | C5 | C6 | H10 | 173.1° | 178.6° |
| C5 | C6 | C7 | H9 | 120.3° | 120.0° |
| C5 | C6 | C7 | H10 | 120.2° | 120.1° |
| C5 | C6 | C7 | C8 | 179.8° | 178.7° |
| C5 | C6 | C7 | C9 | 56.9° | 61.5° |
| C6 | C5 | C4 | H5 | 70.5° | 65.2° |
| C6 | C5 | C4 | H6 | 170.2° | 174.4° |
| C6 | C5 | H7 | H8 | 119.1° | 120.1° |
| C5 | C6 | H9 | H10 | 119.3° | 119.9° |
| C5 | C6 | C7 | H | 60.8° | 58.6° |
| C6 | C7 | C8 | C9 | 122.7° | 119.7° |
| C6 | C7 | C8 | H | 118.9° | 120.1° |
| C6 | C7 | C8 | N2 | 110.1° | 180.0° |
| C6 | C7 | C8 | O2 | 72.1° | 0.0° |
| C6 | C7 | C9 | H | 117.6° | 120.0° |
| C6 | C7 | C9 | N1 | 57.7° | 54.9° |
| C7 | C6 | C5 | H7 | 173.2° | 178.7° |
| C7 | C6 | C5 | H8 | 67.4° | 58.6° |
| C7 | C6 | H9 | H10 | 119.3° | 120.0° |
| C6 | C7 | C9 | H13 | 62.3° | 174.4° |
| C6 | C7 | C9 | H14 | 177.7° | 65.1° |
| C7 | C8 | N2 | O2 | 177.8° | 180.0° |
| C8 | C7 | C9 | H | 118.4° | 120.1° |
| C8 | C7 | C9 | N1 | 178.4° | 174.7° |
| C8 | C7 | C6 | H9 | 59.9° | 61.3° |
| C8 | C7 | C6 | H10 | 59.6° | 58.7° |
| C8 | C7 | C9 | H13 | 61.6° | 65.8° |
| C8 | C7 | C9 | H14 | 58.4° | 54.7° |
| C7 | C8 | N2 | H11 | 177.8° | 0.0° |
| C7 | C8 | N2 | H12 | 2.2° | 180.0° |
| N2 | C8 | C7 | C9 | 127.2° | 60.3° |
| N2 | C8 | C7 | H | 8.8° | 59.9° |
| C8 | N2 | H11 | H12 | 180.0° | 179.9° |
| O2 | C8 | C7 | C9 | 50.6° | 119.7° |
| O2 | C8 | C7 | H | 169.0° | 120.1° |
| O2 | C8 | N2 | H11 | 0.0° | 179.9° |
| O2 | C8 | N2 | H12 | 180.0° | 0.0° |
| C7 | C9 | N1 | H13 | 120.0° | 119.5° |
| C7 | C9 | N1 | H14 | 120.0° | 119.8° |
| C9 | C7 | C6 | H9 | 63.4° | 58.5° |
| C9 | C7 | C6 | H10 | 177.1° | 178.5° |
| C7 | C9 | H13 | H14 | 120.0° | 120.4° |
| C9 | N1 | C4 | H5 | 66.7° | 65.9° |
| C9 | N1 | C4 | H6 | 174.0° | 173.6° |
| N1 | C9 | C7 | H | 60.0° | 65.1° |
| N1 | C9 | H13 | H14 | 120.0° | 120.7° |
| C2 | C10 | C11 | H15 | 180.0° | 179.7° |
| C2 | C10 | C11 | C12 | 0.5° | 0.3° |
| C10 | C2 | C1 | C13 | 1.1° | 0.0° |
| C2 | C10 | C11 | H16 | 179.5° | 179.7° |
| C10 | C2 | N | H4 | 112.7° | 161.5° |
| C10 | C11 | C12 | H16 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.0° | 0.6° |
| C10 | C11 | C12 | H17 | 180.0° | 180.0° |
| C11 | C12 | C13 | H17 | 180.0° | 179.3° |
| C11 | C12 | C13 | C1 | 1.0° | 0.6° |
| C11 | C12 | C13 | C14 | 175.5° | 179.7° |
| C12 | C11 | C10 | H15 | 179.5° | 180.0° |
| C12 | C13 | C1 | C14 | 176.3° | 179.7° |
| C12 | C13 | C14 | F | 8.7° | 120.3° |
| C12 | C13 | C14 | F1 | 127.2° | 119.7° |
| C12 | C13 | C14 | F2 | 112.0° | 0.3° |
| C13 | C12 | C11 | H16 | 180.0° | 179.4° |
| C1 | C13 | C14 | F | 175.1° | 60.0° |
| C1 | C13 | C14 | F1 | 56.5° | 60.0° |
| C1 | C13 | C14 | F2 | 64.3° | 180.0° |
| C1 | C13 | C12 | H17 | 179.0° | 180.0° |
| C13 | C14 | F | F1 | 122.6° | 120.0° |
| C13 | C14 | F | F2 | 123.1° | 120.0° |
| C13 | C14 | F1 | F2 | 123.2° | 120.1° |
| C14 | C13 | C12 | H17 | 4.5° | 0.3° |
| F | C14 | F1 | F2 | 114.2° | 120.0° |
| H5 | C4 | C5 | H7 | 49.8° | 54.8° |
| H5 | C4 | C5 | H8 | 169.3° | 174.8° |
| H6 | C4 | C5 | H7 | 69.5° | 65.6° |
| H6 | C4 | C5 | H8 | 50.0° | 54.4° |
| H7 | C5 | C6 | H9 | 52.9° | 61.3° |
| H7 | C5 | C6 | H10 | 66.6° | 58.6° |
| H8 | C5 | C6 | H9 | 172.3° | 178.6° |
| H8 | C5 | C6 | H10 | 52.8° | 61.4° |
| H9 | C6 | C7 | H | 178.9° | 178.6° |
| H10 | C6 | C7 | H | 59.4° | 61.4° |
| H | C7 | C9 | H13 | 180.0° | 54.4° |
| H | C7 | C9 | H14 | 60.1° | 174.8° |
| H15 | C10 | C11 | H16 | 0.5° | 0.0° |
| H2 | C | H3 | H1 | 120.0° | 120.0° |
| H17 | C12 | C11 | H16 | 0.0° | 0.1° |
