A1B5O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.87Å | |
| S | C1 | sing | 1.81Å | 1.83Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C1 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | O | sing | 1.45Å | 1.45Å | |
| O | C7 | sing | 1.35Å | 1.32Å | |
| O1 | C7 | doub | 1.21Å | 1.20Å | |
| C7 | N | sing | 1.35Å | 1.34Å | |
| N | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| N1 | C12 | sing | 1.35Å | 1.32Å | |
| C12 | O2 | doub | 1.21Å | 1.23Å | |
| C13 | C11 | sing | 1.53Å | 1.53Å | |
| N | C13 | sing | 1.47Å | 1.46Å | |
| N1 | H21 | sing | 0.97Å | 1.00Å | |
| N1 | H20 | sing | 0.97Å | 1.00Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | H23 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | S | C1 | 115.7° | 103.0° |
| S | C | H4 | 109.5° | 109.5° |
| S | C | H5 | 109.5° | 109.5° |
| S | C | H3 | 109.5° | 109.5° |
| S | C1 | C2 | 107.6° | 109.5° |
| S | C1 | C6 | 114.4° | 109.5° |
| S | C1 | H | 105.8° | 109.5° |
| C1 | C2 | C3 | 111.4° | 109.5° |
| C2 | C1 | C6 | 110.6° | 109.5° |
| C2 | C1 | H | 109.0° | 109.5° |
| C1 | C2 | H7 | 109.0° | 109.5° |
| C1 | C2 | H6 | 109.0° | 109.4° |
| C2 | C3 | C4 | 111.2° | 109.4° |
| C2 | C3 | H9 | 109.1° | 109.5° |
| C2 | C3 | H8 | 109.0° | 109.5° |
| C3 | C2 | H7 | 109.0° | 109.5° |
| C3 | C2 | H6 | 109.0° | 109.4° |
| C3 | C4 | C5 | 111.3° | 109.5° |
| C3 | C4 | H11 | 109.0° | 109.5° |
| C3 | C4 | H10 | 109.0° | 109.5° |
| C4 | C3 | H9 | 109.0° | 109.4° |
| C4 | C3 | H8 | 109.1° | 109.5° |
| C4 | C5 | C6 | 112.6° | 109.5° |
| C5 | C4 | H11 | 109.0° | 109.4° |
| C5 | C4 | H10 | 109.0° | 109.4° |
| C4 | C5 | H13 | 108.7° | 109.5° |
| C4 | C5 | H12 | 108.7° | 109.4° |
| C5 | C6 | C1 | 111.9° | 109.5° |
| C5 | C6 | O | 105.2° | 109.5° |
| C6 | C5 | H13 | 108.7° | 109.5° |
| C6 | C5 | H12 | 108.7° | 109.5° |
| C5 | C6 | H1 | 110.5° | 109.5° |
| C1 | C6 | O | 107.2° | 109.5° |
| C1 | C6 | H1 | 110.4° | 109.5° |
| C6 | C1 | H | 109.1° | 109.4° |
| C6 | O | C7 | 116.8° | 117.0° |
| O | C6 | H1 | 111.5° | 109.4° |
| O | C7 | O1 | 124.8° | 120.0° |
| O | C7 | N | 111.1° | 120.0° |
| O1 | C7 | N | 124.1° | 120.0° |
| C7 | N | C8 | 123.3° | 120.6° |
| C7 | N | C13 | 120.2° | 120.7° |
| N | C8 | C9 | 111.2° | 108.8° |
| C8 | N | C13 | 112.2° | 118.7° |
| N | C8 | H14 | 109.1° | 109.6° |
| N | C8 | H15 | 109.0° | 109.7° |
| C8 | C9 | C10 | 110.9° | 109.3° |
| C9 | C8 | H14 | 109.0° | 109.6° |
| C9 | C8 | H15 | 109.0° | 109.6° |
| C8 | C9 | H16 | 109.1° | 109.5° |
| C8 | C9 | H17 | 109.1° | 109.5° |
| C9 | C10 | C11 | 110.4° | 109.5° |
| C9 | C10 | H18 | 109.2° | 109.5° |
| C9 | C10 | H19 | 109.2° | 109.5° |
| C10 | C9 | H16 | 109.1° | 109.5° |
| C10 | C9 | H17 | 109.1° | 109.5° |
| C10 | C11 | C12 | 111.8° | 109.5° |
| C10 | C11 | C13 | 106.7° | 109.3° |
| C11 | C10 | H18 | 109.3° | 109.4° |
| C11 | C10 | H19 | 109.2° | 109.5° |
| C10 | C11 | H2 | 109.0° | 109.5° |
| C11 | C12 | N1 | 116.0° | 120.0° |
| C11 | C12 | O2 | 121.3° | 120.0° |
| C12 | C11 | C13 | 111.1° | 109.5° |
| C12 | C11 | H2 | 109.1° | 109.5° |
| N1 | C12 | O2 | 122.7° | 120.0° |
| C12 | N1 | H21 | 120.0° | 120.0° |
| C12 | N1 | H20 | 120.0° | 120.0° |
| C11 | C13 | N | 109.8° | 108.8° |
| C11 | C13 | H22 | 109.4° | 109.6° |
| C11 | C13 | H23 | 109.4° | 109.6° |
| C13 | C11 | H2 | 109.0° | 109.5° |
| N | C13 | H22 | 109.4° | 109.6° |
| N | C13 | H23 | 109.4° | 109.7° |
| H21 | N1 | H20 | 120.1° | 120.0° |
| H11 | C4 | H10 | 109.5° | 109.5° |
| H13 | C5 | H12 | 109.5° | 109.5° |
| H14 | C8 | H15 | 109.5° | 109.6° |
| H18 | C10 | H19 | 109.5° | 109.4° |
| H22 | C13 | H23 | 109.5° | 109.6° |
| H16 | C9 | H17 | 109.5° | 109.5° |
| H4 | C | H5 | 109.4° | 109.4° |
| H4 | C | H3 | 109.5° | 109.4° |
| H5 | C | H3 | 109.5° | 109.5° |
| H9 | C3 | H8 | 109.4° | 109.5° |
| H7 | C2 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | C2 | 147.9° | 65.0° |
| C | S | C1 | C6 | 24.5° | 175.0° |
| C | S | C1 | H | 95.6° | 55.1° |
| S | C | H4 | H5 | 120.0° | 120.0° |
| S | C | H4 | H3 | 120.0° | 120.0° |
| S | C | H5 | H3 | 120.0° | 120.0° |
| S | C1 | C2 | C6 | 125.7° | 120.0° |
| S | C1 | C2 | H | 114.3° | 120.1° |
| S | C1 | C2 | C3 | 178.0° | 180.0° |
| S | C1 | C6 | C5 | 175.9° | 180.0° |
| S | C1 | C6 | H | 118.3° | 120.0° |
| S | C1 | C6 | O | 69.2° | 60.0° |
| S | C1 | C6 | H1 | 52.5° | 60.0° |
| C1 | S | C | H4 | 180.0° | 180.0° |
| C1 | S | C | H5 | 60.0° | 60.1° |
| C1 | S | C | H3 | 60.0° | 60.0° |
| S | C1 | C2 | H7 | 61.7° | 60.0° |
| S | C1 | C2 | H6 | 57.7° | 60.0° |
| C1 | C2 | C3 | H7 | 120.3° | 120.1° |
| C1 | C2 | C3 | H6 | 120.3° | 119.9° |
| C1 | C2 | C3 | C4 | 56.9° | 60.0° |
| C2 | C1 | C6 | C5 | 54.2° | 60.0° |
| C2 | C1 | C6 | H | 119.9° | 120.0° |
| C2 | C1 | C6 | O | 169.0° | 180.0° |
| C2 | C1 | C6 | H1 | 69.3° | 60.0° |
| C1 | C2 | C3 | H9 | 177.1° | 59.9° |
| C1 | C2 | C3 | H8 | 63.4° | 180.0° |
| C1 | C2 | H7 | H6 | 119.1° | 120.0° |
| C2 | C3 | C4 | H9 | 120.3° | 120.0° |
| C2 | C3 | C4 | H8 | 120.3° | 120.0° |
| C2 | C3 | C4 | C5 | 54.5° | 60.0° |
| C3 | C2 | C1 | C6 | 56.3° | 60.0° |
| C2 | C3 | C4 | H11 | 65.8° | 180.0° |
| C2 | C3 | C4 | H10 | 174.8° | 60.0° |
| C3 | C2 | C1 | H | 63.6° | 59.9° |
| C2 | C3 | H9 | H8 | 119.2° | 120.1° |
| C3 | C2 | H7 | H6 | 119.1° | 119.9° |
| C3 | C4 | C5 | H11 | 120.3° | 120.0° |
| C3 | C4 | C5 | H10 | 120.3° | 120.0° |
| C3 | C4 | C5 | C6 | 52.9° | 60.0° |
| C3 | C4 | H11 | H10 | 119.1° | 120.0° |
| C3 | C4 | C5 | H13 | 173.3° | 180.0° |
| C3 | C4 | C5 | H12 | 67.6° | 60.0° |
| C4 | C3 | H9 | H8 | 119.2° | 120.0° |
| C4 | C3 | C2 | H7 | 63.4° | 60.0° |
| C4 | C3 | C2 | H6 | 177.2° | 180.0° |
| C4 | C5 | C6 | H13 | 120.5° | 120.0° |
| C4 | C5 | C6 | H12 | 120.5° | 120.0° |
| C4 | C5 | C6 | C1 | 52.9° | 59.9° |
| C4 | C5 | C6 | O | 169.0° | 180.0° |
| C5 | C4 | H11 | H10 | 119.1° | 119.9° |
| C4 | C5 | H13 | H12 | 118.6° | 120.0° |
| C4 | C5 | C6 | H1 | 70.6° | 60.0° |
| C5 | C4 | C3 | H9 | 174.8° | 60.0° |
| C5 | C4 | C3 | H8 | 65.8° | 180.0° |
| C5 | C6 | C1 | O | 114.8° | 120.0° |
| C5 | C6 | C1 | H1 | 123.5° | 120.0° |
| C5 | C6 | O | H1 | 119.8° | 120.0° |
| C5 | C6 | O | C7 | 101.7° | 90.0° |
| C6 | C5 | C4 | H11 | 67.4° | 180.0° |
| C6 | C5 | C4 | H10 | 173.1° | 60.0° |
| C6 | C5 | H13 | H12 | 118.6° | 120.0° |
| C5 | C6 | C1 | H | 65.7° | 60.0° |
| C1 | C6 | O | H1 | 121.0° | 120.0° |
| C1 | C6 | O | C7 | 139.1° | 149.9° |
| C1 | C6 | C5 | H13 | 173.3° | 180.0° |
| C1 | C6 | C5 | H12 | 67.6° | 60.0° |
| C6 | C1 | C2 | H7 | 63.9° | 60.0° |
| C6 | C1 | C2 | H6 | 176.6° | 179.9° |
| C6 | O | C7 | O1 | 5.5° | 0.0° |
| C6 | O | C7 | N | 176.4° | 180.0° |
| O | C6 | C5 | H13 | 70.6° | 60.0° |
| O | C6 | C5 | H12 | 48.5° | 60.0° |
| O | C6 | C1 | H | 49.1° | 60.0° |
| O | C7 | O1 | N | 177.8° | 180.0° |
| O | C7 | N | C8 | 7.2° | 0.0° |
| O | C7 | N | C13 | 162.3° | 180.0° |
| C7 | O | C6 | H1 | 18.1° | 30.0° |
| O1 | C7 | N | C8 | 174.7° | 180.0° |
| O1 | C7 | N | C13 | 19.7° | 0.0° |
| C7 | N | C8 | C13 | 156.8° | 180.0° |
| C7 | N | C8 | C9 | 146.8° | 126.4° |
| C7 | N | C13 | C11 | 140.1° | 126.3° |
| C7 | N | C8 | H14 | 92.9° | 6.6° |
| C7 | N | C8 | H15 | 26.6° | 113.8° |
| C7 | N | C13 | H22 | 99.9° | 113.9° |
| C7 | N | C13 | H23 | 20.0° | 6.5° |
| N | C8 | C9 | H14 | 120.3° | 119.8° |
| N | C8 | C9 | H15 | 120.3° | 119.9° |
| N | C8 | C9 | C10 | 52.2° | 54.6° |
| C8 | N | C13 | C11 | 62.3° | 53.6° |
| N | C8 | H14 | H15 | 119.2° | 120.5° |
| C8 | N | C13 | H22 | 57.7° | 66.2° |
| C8 | N | C13 | H23 | 177.7° | 173.4° |
| N | C8 | C9 | H16 | 172.4° | 174.6° |
| N | C8 | C9 | H17 | 68.0° | 65.3° |
| C8 | C9 | C10 | H16 | 120.2° | 120.0° |
| C8 | C9 | C10 | H17 | 120.2° | 120.0° |
| C8 | C9 | C10 | C11 | 55.1° | 61.4° |
| C9 | C8 | N | C13 | 56.4° | 53.6° |
| C9 | C8 | H14 | H15 | 119.2° | 120.3° |
| C8 | C9 | C10 | H18 | 65.0° | 178.6° |
| C8 | C9 | C10 | H19 | 175.3° | 58.7° |
| C8 | C9 | H16 | H17 | 119.3° | 120.1° |
| C9 | C10 | C11 | H18 | 120.1° | 120.0° |
| C9 | C10 | C11 | H19 | 120.1° | 120.1° |
| C9 | C10 | C11 | C12 | 179.1° | 178.7° |
| C9 | C10 | C11 | C13 | 59.2° | 61.4° |
| C10 | C9 | C8 | H14 | 68.1° | 174.5° |
| C10 | C9 | C8 | H15 | 172.5° | 65.3° |
| C9 | C10 | H18 | H19 | 119.6° | 120.0° |
| C9 | C10 | C11 | H2 | 58.4° | 58.6° |
| C10 | C9 | H16 | H17 | 119.3° | 120.1° |
| C10 | C11 | C12 | C13 | 119.1° | 119.8° |
| C10 | C11 | C12 | H2 | 120.6° | 120.1° |
| C10 | C11 | C12 | N1 | 112.3° | 180.0° |
| C10 | C11 | C12 | O2 | 68.2° | 0.0° |
| C10 | C11 | C13 | H2 | 117.6° | 119.9° |
| C10 | C11 | C13 | N | 62.3° | 54.7° |
| C11 | C10 | H18 | H19 | 119.5° | 119.9° |
| C10 | C11 | C13 | H22 | 57.7° | 65.2° |
| C10 | C11 | C13 | H23 | 177.6° | 174.5° |
| C11 | C10 | C9 | H16 | 175.3° | 178.6° |
| C11 | C10 | C9 | H17 | 65.0° | 58.6° |
| C11 | C12 | N1 | O2 | 179.5° | 180.0° |
| C12 | C11 | C13 | H2 | 120.3° | 120.1° |
| C12 | C11 | C13 | N | 175.5° | 174.6° |
| C11 | C12 | N1 | H21 | 179.5° | 180.0° |
| C11 | C12 | N1 | H20 | 0.6° | 0.2° |
| C12 | C11 | C10 | H18 | 60.7° | 58.7° |
| C12 | C11 | C10 | H19 | 59.0° | 61.2° |
| C12 | C11 | C13 | H22 | 64.4° | 54.8° |
| C12 | C11 | C13 | H23 | 55.5° | 65.5° |
| N1 | C12 | C11 | C13 | 128.5° | 60.2° |
| C12 | N1 | H21 | H20 | 180.0° | 179.8° |
| N1 | C12 | C11 | H2 | 8.3° | 59.9° |
| O2 | C12 | C11 | C13 | 50.9° | 119.8° |
| O2 | C12 | N1 | H21 | 0.0° | 0.1° |
| O2 | C12 | N1 | H20 | 180.0° | 179.8° |
| O2 | C12 | C11 | H2 | 171.2° | 120.0° |
| C11 | C13 | N | H22 | 120.0° | 119.8° |
| C11 | C13 | N | H23 | 120.0° | 119.8° |
| C13 | C11 | C10 | H18 | 61.0° | 178.6° |
| C13 | C11 | C10 | H19 | 179.3° | 58.7° |
| C11 | C13 | H22 | H23 | 119.9° | 120.3° |
| C13 | N | C8 | H14 | 63.9° | 173.4° |
| C13 | N | C8 | H15 | 176.6° | 66.2° |
| N | C13 | H22 | H23 | 119.9° | 120.4° |
| N | C13 | C11 | H2 | 55.2° | 65.3° |
| H11 | C4 | C5 | H13 | 53.0° | 59.9° |
| H11 | C4 | C5 | H12 | 172.1° | 60.0° |
| H11 | C4 | C3 | H9 | 54.4° | 60.0° |
| H11 | C4 | C3 | H8 | 173.9° | 60.1° |
| H10 | C4 | C5 | H13 | 66.4° | 60.0° |
| H10 | C4 | C5 | H12 | 52.7° | 180.0° |
| H10 | C4 | C3 | H9 | 65.0° | 180.0° |
| H10 | C4 | C3 | H8 | 54.5° | 60.0° |
| H13 | C5 | C6 | H1 | 49.9° | 60.0° |
| H12 | C5 | C6 | H1 | 169.0° | 180.0° |
| H1 | C6 | C1 | H | 170.8° | 180.0° |
| H14 | C8 | C9 | H16 | 52.1° | 65.6° |
| H14 | C8 | C9 | H17 | 171.7° | 54.5° |
| H15 | C8 | C9 | H16 | 67.3° | 54.7° |
| H15 | C8 | C9 | H17 | 52.3° | 174.8° |
| H18 | C10 | C11 | H2 | 178.5° | 61.4° |
| H18 | C10 | C9 | H16 | 55.2° | 58.7° |
| H18 | C10 | C9 | H17 | 174.8° | 61.4° |
| H19 | C10 | C11 | H2 | 61.7° | 178.7° |
| H19 | C10 | C9 | H16 | 64.5° | 61.3° |
| H19 | C10 | C9 | H17 | 55.1° | 178.6° |
| H22 | C13 | C11 | H2 | 175.3° | 174.9° |
| H23 | C13 | C11 | H2 | 64.8° | 54.6° |
| H | C1 | C2 | H7 | 176.1° | 179.9° |
| H | C1 | C2 | H6 | 56.7° | 60.0° |
| H4 | C | H5 | H3 | 120.0° | 120.0° |
| H9 | C3 | C2 | H7 | 56.9° | 180.0° |
| H9 | C3 | C2 | H6 | 62.6° | 60.0° |
| H8 | C3 | C2 | H7 | 176.3° | 59.9° |
| H8 | C3 | C2 | H6 | 56.9° | 60.1° |
