A1BS5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.51Å | |
| C1 | S | sing | 1.81Å | 1.78Å | |
| O | S | doub | 1.42Å | 1.44Å | |
| O1 | S | doub | 1.42Å | 1.44Å | |
| S | C2 | sing | 1.76Å | 1.76Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| O2 | C5 | sing | 1.36Å | 1.37Å | |
| C6 | O2 | sing | 1.43Å | 1.43Å | |
| C5 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | N | sing | 1.40Å | 1.42Å | |
| N | C8 | sing | 1.35Å | 1.36Å | |
| O3 | C8 | doub | 1.22Å | 1.22Å | |
| C8 | N1 | sing | 1.35Å | 1.37Å | |
| N1 | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| N2 | C13 | sing | 1.35Å | 1.33Å | |
| C13 | O4 | doub | 1.21Å | 1.24Å | |
| C14 | C12 | sing | 1.53Å | 1.53Å | |
| N1 | C14 | sing | 1.47Å | 1.46Å | |
| C15 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H22 | sing | 1.08Å | 1.08Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| C12 | H | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | S | 113.2° | 109.5° |
| C | C1 | H4 | 108.5° | 109.5° |
| C | C1 | H5 | 108.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.4° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | S | O | 108.5° | 110.5° |
| C1 | S | O1 | 108.6° | 110.6° |
| C1 | S | C2 | 103.6° | 104.4° |
| S | C1 | H4 | 108.5° | 109.5° |
| S | C1 | H5 | 108.5° | 109.5° |
| O | S | O1 | 118.0° | 121.1° |
| O | S | C2 | 108.6° | 104.3° |
| O1 | S | C2 | 108.6° | 104.2° |
| S | C2 | C3 | 119.3° | 119.9° |
| S | C2 | C15 | 119.2° | 120.0° |
| C2 | C3 | C4 | 119.6° | 120.2° |
| C3 | C2 | C15 | 121.5° | 120.1° |
| C2 | C3 | H6 | 120.2° | 119.9° |
| C3 | C4 | C5 | 120.0° | 120.0° |
| C3 | C4 | H7 | 120.0° | 120.0° |
| C4 | C3 | H6 | 120.2° | 119.9° |
| C4 | C5 | O2 | 124.9° | 120.1° |
| C4 | C5 | C7 | 120.3° | 119.8° |
| C5 | C4 | H7 | 120.0° | 120.0° |
| C5 | O2 | C6 | 118.0° | 117.0° |
| O2 | C5 | C7 | 114.7° | 120.1° |
| O2 | C6 | H9 | 109.5° | 109.5° |
| O2 | C6 | H10 | 109.5° | 109.5° |
| O2 | C6 | H8 | 109.5° | 109.4° |
| C5 | C7 | N | 117.1° | 120.1° |
| C5 | C7 | C15 | 119.1° | 119.8° |
| C7 | N | C8 | 123.3° | 120.1° |
| N | C7 | C15 | 123.8° | 120.1° |
| C7 | N | H11 | 118.3° | 120.0° |
| N | C8 | O3 | 121.5° | 120.0° |
| N | C8 | N1 | 116.5° | 120.0° |
| C8 | N | H11 | 118.3° | 120.0° |
| O3 | C8 | N1 | 122.0° | 120.0° |
| C8 | N1 | C9 | 126.6° | 120.6° |
| C8 | N1 | C14 | 119.1° | 120.6° |
| N1 | C9 | C10 | 112.1° | 108.8° |
| C9 | N1 | C14 | 114.3° | 118.7° |
| N1 | C9 | H12 | 108.8° | 109.6° |
| N1 | C9 | H13 | 108.8° | 109.6° |
| C9 | C10 | C11 | 110.6° | 109.3° |
| C9 | C10 | H14 | 109.2° | 109.5° |
| C9 | C10 | H15 | 109.2° | 109.5° |
| C10 | C9 | H12 | 108.8° | 109.6° |
| C10 | C9 | H13 | 108.8° | 109.6° |
| C10 | C11 | C12 | 109.5° | 109.5° |
| C11 | C10 | H14 | 109.2° | 109.5° |
| C11 | C10 | H15 | 109.2° | 109.5° |
| C10 | C11 | H16 | 109.4° | 109.5° |
| C10 | C11 | H17 | 109.5° | 109.5° |
| C11 | C12 | C13 | 111.8° | 109.5° |
| C11 | C12 | C14 | 109.2° | 109.3° |
| C11 | C12 | H | 108.6° | 109.5° |
| C12 | C11 | H16 | 109.5° | 109.4° |
| C12 | C11 | H17 | 109.4° | 109.4° |
| C12 | C13 | N2 | 115.7° | 120.0° |
| C12 | C13 | O4 | 121.1° | 120.0° |
| C13 | C12 | C14 | 109.6° | 109.5° |
| C13 | C12 | H | 108.9° | 109.5° |
| N2 | C13 | O4 | 123.1° | 120.0° |
| C13 | N2 | H18 | 120.0° | 120.0° |
| C13 | N2 | H19 | 120.0° | 120.0° |
| C12 | C14 | N1 | 110.4° | 108.8° |
| C14 | C12 | H | 108.7° | 109.5° |
| C12 | C14 | H20 | 109.2° | 109.5° |
| C12 | C14 | H21 | 109.2° | 109.5° |
| N1 | C14 | H20 | 109.2° | 109.6° |
| N1 | C14 | H21 | 109.2° | 109.6° |
| C7 | C15 | C2 | 119.4° | 120.0° |
| C7 | C15 | H22 | 120.3° | 120.0° |
| C2 | C15 | H22 | 120.3° | 120.0° |
| H9 | C6 | H10 | 109.5° | 109.5° |
| H9 | C6 | H8 | 109.5° | 109.4° |
| H10 | C6 | H8 | 109.5° | 109.5° |
| H14 | C10 | H15 | 109.5° | 109.5° |
| H18 | N2 | H19 | 120.0° | 120.0° |
| H16 | C11 | H17 | 109.5° | 109.5° |
| H12 | C9 | H13 | 109.5° | 109.6° |
| H20 | C14 | H21 | 109.5° | 109.7° |
| H4 | C1 | H5 | 109.4° | 109.5° |
| H2 | C | H3 | 109.4° | 109.5° |
| H2 | C | H1 | 109.5° | 109.5° |
| H3 | C | H1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | S | H4 | 120.6° | 120.0° |
| C | C1 | S | H5 | 120.6° | 120.0° |
| C | C1 | S | O | 70.4° | 68.4° |
| C | C1 | S | O1 | 59.0° | 68.4° |
| C | C1 | S | C2 | 174.3° | 180.0° |
| C | C1 | H4 | H5 | 118.3° | 120.0° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C1 | C | H3 | H1 | 120.0° | 120.0° |
| C1 | S | O | O1 | 124.0° | 131.6° |
| C1 | S | O | C2 | 112.0° | 111.7° |
| C1 | S | O1 | C2 | 112.1° | 111.7° |
| C1 | S | C2 | C3 | 95.1° | 90.0° |
| C1 | S | C2 | C15 | 88.3° | 90.5° |
| S | C1 | H4 | H5 | 118.3° | 120.0° |
| S | C1 | C | H2 | 180.0° | 60.0° |
| S | C1 | C | H3 | 60.0° | 60.0° |
| S | C1 | C | H1 | 60.0° | 180.0° |
| O | S | O1 | C2 | 124.0° | 116.7° |
| O | S | C2 | C3 | 20.1° | 153.9° |
| O | S | C2 | C15 | 156.5° | 25.6° |
| O | S | C1 | H4 | 169.0° | 171.6° |
| O | S | C1 | H5 | 50.1° | 51.6° |
| O1 | S | C2 | C3 | 149.5° | 26.0° |
| O1 | S | C2 | C15 | 27.1° | 153.4° |
| O1 | S | C1 | H4 | 61.6° | 51.6° |
| O1 | S | C1 | H5 | 179.5° | 171.6° |
| S | C2 | C3 | C15 | 176.5° | 179.5° |
| S | C2 | C3 | C4 | 174.7° | 180.0° |
| S | C2 | C15 | C7 | 175.7° | 179.7° |
| S | C2 | C15 | H22 | 4.3° | 0.3° |
| S | C2 | C3 | H6 | 5.3° | 0.6° |
| C2 | S | C1 | H4 | 53.8° | 60.0° |
| C2 | S | C1 | H5 | 65.1° | 60.0° |
| C2 | C3 | C4 | H6 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 1.5° | 0.6° |
| C3 | C2 | C15 | C7 | 0.8° | 0.2° |
| C2 | C3 | C4 | H7 | 178.5° | 179.8° |
| C3 | C2 | C15 | H22 | 179.2° | 179.7° |
| C3 | C4 | C5 | H7 | 180.0° | 179.6° |
| C3 | C4 | C5 | O2 | 178.3° | 179.7° |
| C3 | C4 | C5 | C7 | 0.1° | 0.3° |
| C4 | C3 | C2 | C15 | 1.9° | 0.6° |
| C4 | C5 | O2 | C7 | 178.5° | 179.9° |
| C4 | C5 | O2 | C6 | 4.6° | 0.0° |
| C4 | C5 | C7 | N | 176.3° | 179.9° |
| C4 | C5 | C7 | C15 | 0.9° | 0.0° |
| C5 | C4 | C3 | H6 | 178.5° | 180.0° |
| O2 | C5 | C7 | N | 2.4° | 0.0° |
| O2 | C5 | C7 | C15 | 179.5° | 179.9° |
| O2 | C5 | C4 | H7 | 1.7° | 0.1° |
| C5 | O2 | C6 | H9 | 180.0° | 180.0° |
| C5 | O2 | C6 | H10 | 60.0° | 60.0° |
| C5 | O2 | C6 | H8 | 60.0° | 60.0° |
| C6 | O2 | C5 | C7 | 176.9° | 180.0° |
| O2 | C6 | H9 | H10 | 120.0° | 120.0° |
| O2 | C6 | H9 | H8 | 120.0° | 119.9° |
| O2 | C6 | H10 | H8 | 120.0° | 120.0° |
| C5 | C7 | N | C15 | 177.0° | 179.9° |
| C5 | C7 | N | C8 | 72.5° | 161.5° |
| C5 | C7 | C15 | C2 | 0.5° | 0.1° |
| C7 | C5 | C4 | H7 | 179.9° | 179.9° |
| C5 | C7 | C15 | H22 | 179.5° | 180.0° |
| C5 | C7 | N | H11 | 107.5° | 18.4° |
| C7 | N | C8 | H11 | 180.0° | 180.0° |
| C7 | N | C8 | O3 | 5.8° | 4.8° |
| C7 | N | C8 | N1 | 176.2° | 175.2° |
| N | C7 | C15 | C2 | 176.4° | 180.0° |
| N | C7 | C15 | H22 | 3.6° | 0.1° |
| N | C8 | O3 | N1 | 177.8° | 180.0° |
| N | C8 | N1 | C9 | 5.5° | 174.9° |
| N | C8 | N1 | C14 | 172.8° | 5.4° |
| C8 | N | C7 | C15 | 110.5° | 18.4° |
| O3 | C8 | N1 | C9 | 176.5° | 5.1° |
| O3 | C8 | N1 | C14 | 5.1° | 174.6° |
| O3 | C8 | N | H11 | 174.2° | 175.2° |
| C8 | N1 | C9 | C14 | 178.4° | 179.7° |
| C8 | N1 | C9 | C10 | 128.6° | 126.1° |
| C8 | N1 | C14 | C12 | 125.5° | 126.1° |
| C8 | N1 | C9 | H12 | 111.0° | 114.1° |
| C8 | N1 | C9 | H13 | 8.2° | 6.3° |
| C8 | N1 | C14 | H20 | 114.4° | 6.4° |
| C8 | N1 | C14 | H21 | 5.3° | 114.1° |
| N1 | C8 | N | H11 | 3.8° | 4.9° |
| N1 | C9 | C10 | H12 | 120.4° | 119.8° |
| N1 | C9 | C10 | H13 | 120.4° | 119.8° |
| N1 | C9 | C10 | C11 | 52.3° | 54.6° |
| C9 | N1 | C14 | C12 | 56.0° | 53.6° |
| N1 | C9 | C10 | H14 | 172.4° | 65.3° |
| N1 | C9 | C10 | H15 | 67.9° | 174.6° |
| N1 | C9 | H12 | H13 | 118.8° | 120.3° |
| C9 | N1 | C14 | H20 | 64.2° | 173.3° |
| C9 | N1 | C14 | H21 | 176.1° | 66.2° |
| C9 | C10 | C11 | H14 | 120.2° | 119.9° |
| C9 | C10 | C11 | H15 | 120.2° | 120.0° |
| C9 | C10 | C11 | C12 | 56.1° | 61.3° |
| C10 | C9 | N1 | C14 | 52.9° | 53.6° |
| C9 | C10 | H14 | H15 | 119.5° | 120.1° |
| C9 | C10 | C11 | H16 | 63.9° | 58.6° |
| C9 | C10 | C11 | H17 | 176.1° | 178.6° |
| C10 | C9 | H12 | H13 | 118.8° | 120.3° |
| C10 | C11 | C12 | H16 | 120.0° | 120.0° |
| C10 | C11 | C12 | H17 | 120.0° | 120.1° |
| C10 | C11 | C12 | C13 | 179.4° | 178.7° |
| C10 | C11 | C12 | C14 | 59.2° | 61.4° |
| C11 | C10 | H14 | H15 | 119.5° | 120.1° |
| C10 | C11 | C12 | H | 59.2° | 58.6° |
| C10 | C11 | H16 | H17 | 120.0° | 120.0° |
| C11 | C10 | C9 | H12 | 68.1° | 65.2° |
| C11 | C10 | C9 | H13 | 172.7° | 174.5° |
| C11 | C12 | C13 | C14 | 121.2° | 119.8° |
| C11 | C12 | C13 | H | 120.0° | 120.1° |
| C11 | C12 | C13 | N2 | 114.0° | 180.0° |
| C11 | C12 | C13 | O4 | 68.7° | 0.1° |
| C11 | C12 | C14 | H | 118.4° | 120.0° |
| C11 | C12 | C14 | N1 | 58.4° | 54.6° |
| C12 | C11 | C10 | H14 | 176.3° | 58.6° |
| C12 | C11 | C10 | H15 | 64.1° | 178.7° |
| C12 | C11 | H16 | H17 | 120.0° | 119.9° |
| C11 | C12 | C14 | H20 | 61.7° | 174.4° |
| C11 | C12 | C14 | H21 | 178.5° | 65.2° |
| C12 | C13 | N2 | O4 | 177.3° | 179.9° |
| C13 | C12 | C14 | H | 118.9° | 120.1° |
| C13 | C12 | C14 | N1 | 178.8° | 174.6° |
| C12 | C13 | N2 | H18 | 177.3° | 180.0° |
| C12 | C13 | N2 | H19 | 2.7° | 0.0° |
| C13 | C12 | C11 | H16 | 60.6° | 61.3° |
| C13 | C12 | C11 | H17 | 59.4° | 58.6° |
| C13 | C12 | C14 | H20 | 61.0° | 65.6° |
| C13 | C12 | C14 | H21 | 58.7° | 54.8° |
| N2 | C13 | C12 | C14 | 124.8° | 60.1° |
| C13 | N2 | H18 | H19 | 180.0° | 180.0° |
| N2 | C13 | C12 | H | 6.0° | 60.0° |
| O4 | C13 | C12 | C14 | 52.5° | 120.0° |
| O4 | C13 | N2 | H18 | 0.0° | 0.1° |
| O4 | C13 | N2 | H19 | 180.0° | 179.9° |
| O4 | C13 | C12 | H | 171.3° | 120.0° |
| C12 | C14 | N1 | H20 | 120.2° | 119.7° |
| C12 | C14 | N1 | H21 | 120.1° | 119.8° |
| C14 | C12 | C11 | H16 | 60.8° | 58.6° |
| C14 | C12 | C11 | H17 | 179.2° | 178.6° |
| C12 | C14 | H20 | H21 | 119.6° | 120.3° |
| N1 | C14 | C12 | H | 60.0° | 65.4° |
| C14 | N1 | C9 | H12 | 67.5° | 66.2° |
| C14 | N1 | C9 | H13 | 173.3° | 173.4° |
| N1 | C14 | H20 | H21 | 119.5° | 120.4° |
| C7 | C15 | C2 | H22 | 180.0° | 179.9° |
| C15 | C7 | N | H11 | 69.5° | 161.7° |
| C15 | C2 | C3 | H6 | 178.2° | 180.0° |
| H7 | C4 | C3 | H6 | 1.5° | 0.4° |
| H9 | C6 | H10 | H8 | 120.0° | 120.0° |
| H14 | C10 | C11 | H16 | 56.3° | 178.5° |
| H14 | C10 | C11 | H17 | 63.7° | 61.4° |
| H14 | C10 | C9 | H12 | 52.1° | 174.9° |
| H14 | C10 | C9 | H13 | 67.1° | 54.5° |
| H15 | C10 | C11 | H16 | 175.9° | 61.3° |
| H15 | C10 | C11 | H17 | 55.9° | 58.7° |
| H15 | C10 | C9 | H12 | 171.7° | 54.8° |
| H15 | C10 | C9 | H13 | 52.5° | 65.5° |
| H | C12 | C11 | H16 | 179.2° | 178.6° |
| H | C12 | C11 | H17 | 60.8° | 61.4° |
| H | C12 | C14 | H20 | 179.9° | 54.4° |
| H | C12 | C14 | H21 | 60.2° | 174.8° |
| H4 | C1 | C | H2 | 59.4° | 180.0° |
| H4 | C1 | C | H3 | 60.5° | 60.0° |
| H4 | C1 | C | H1 | 179.4° | 60.0° |
| H5 | C1 | C | H2 | 59.4° | 60.0° |
| H5 | C1 | C | H3 | 179.4° | 180.0° |
| H5 | C1 | C | H1 | 60.6° | 60.0° |
| H2 | C | H3 | H1 | 120.0° | 120.0° |
