A1B03
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | doub | 1.31Å | 1.21Å | |
| C1 | S | sing | 1.76Å | 1.57Å | |
| O | S | doub | 1.42Å | 1.40Å | |
| O1 | S | doub | 1.42Å | 1.34Å | |
| S | N | sing | 1.66Å | 1.65Å | |
| N | C2 | sing | 1.47Å | 1.48Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| N1 | C6 | sing | 1.35Å | 1.33Å | |
| C6 | O2 | doub | 1.21Å | 1.23Å | |
| C7 | C5 | sing | 1.53Å | 1.52Å | |
| N | C7 | sing | 1.47Å | 1.47Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.08Å | 1.08Å | |
| C | H1 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | S | 125.9° | 120.0° |
| C | C1 | H3 | 117.1° | 120.0° |
| C1 | C | H2 | 120.0° | 120.0° |
| C1 | C | H1 | 120.0° | 120.0° |
| C1 | S | O | 99.4° | 106.4° |
| C1 | S | O1 | 120.9° | 106.4° |
| C1 | S | N | 95.4° | 107.3° |
| S | C1 | H3 | 117.0° | 120.0° |
| O | S | O1 | 123.1° | 123.1° |
| O | S | N | 107.4° | 106.4° |
| O1 | S | N | 106.7° | 106.4° |
| S | N | C2 | 117.1° | 120.7° |
| S | N | C7 | 115.0° | 120.6° |
| N | C2 | C3 | 112.8° | 108.8° |
| C2 | N | C7 | 112.4° | 118.7° |
| N | C2 | H4 | 108.7° | 109.5° |
| N | C2 | H5 | 108.7° | 109.7° |
| C2 | C3 | C4 | 112.4° | 109.3° |
| C2 | C3 | H6 | 108.7° | 109.5° |
| C2 | C3 | H7 | 108.7° | 109.5° |
| C3 | C2 | H4 | 108.6° | 109.6° |
| C3 | C2 | H5 | 108.6° | 109.6° |
| C3 | C4 | C5 | 111.1° | 109.5° |
| C3 | C4 | H8 | 109.1° | 109.5° |
| C3 | C4 | H9 | 109.1° | 109.5° |
| C4 | C3 | H6 | 108.7° | 109.5° |
| C4 | C3 | H7 | 108.8° | 109.5° |
| C4 | C5 | C6 | 112.6° | 109.5° |
| C4 | C5 | C7 | 105.1° | 109.3° |
| C5 | C4 | H8 | 109.1° | 109.5° |
| C5 | C4 | H9 | 109.1° | 109.4° |
| C4 | C5 | H | 109.9° | 109.5° |
| C5 | C6 | N1 | 115.8° | 120.0° |
| C5 | C6 | O2 | 121.1° | 120.0° |
| C6 | C5 | C7 | 109.2° | 109.5° |
| C6 | C5 | H | 110.0° | 109.5° |
| N1 | C6 | O2 | 123.0° | 120.0° |
| C6 | N1 | H11 | 120.0° | 120.0° |
| C6 | N1 | H10 | 120.0° | 120.0° |
| C5 | C7 | N | 107.2° | 108.8° |
| C7 | C5 | H | 110.0° | 109.5° |
| C5 | C7 | H12 | 110.1° | 109.6° |
| C5 | C7 | H13 | 110.1° | 109.6° |
| N | C7 | H12 | 110.1° | 109.6° |
| N | C7 | H13 | 110.0° | 109.7° |
| H11 | N1 | H10 | 120.0° | 120.0° |
| H8 | C4 | H9 | 109.4° | 109.4° |
| H12 | C7 | H13 | 109.4° | 109.6° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.6° |
| H2 | C | H1 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | S | H3 | 180.0° | 179.9° |
| C | C1 | S | O | 138.0° | 1.4° |
| C | C1 | S | O1 | 0.1° | 131.5° |
| C | C1 | S | N | 113.3° | 115.0° |
| C1 | C | H2 | H1 | 180.0° | 179.9° |
| C1 | S | O | O1 | 136.8° | 122.9° |
| C1 | S | O | N | 98.8° | 114.2° |
| C1 | S | O1 | N | 107.2° | 114.1° |
| C1 | S | N | C2 | 87.2° | 90.0° |
| C1 | S | N | C7 | 48.1° | 90.0° |
| S | C1 | C | H2 | 180.0° | 0.1° |
| S | C1 | C | H1 | 0.0° | 180.0° |
| O | S | O1 | N | 124.7° | 123.0° |
| O | S | N | C2 | 171.1° | 156.4° |
| O | S | N | C7 | 53.6° | 23.6° |
| O | S | C1 | H3 | 42.0° | 178.6° |
| O1 | S | N | C2 | 37.3° | 23.6° |
| O1 | S | N | C7 | 172.7° | 156.5° |
| O1 | S | C1 | H3 | 180.0° | 48.6° |
| S | N | C2 | C7 | 136.5° | 180.0° |
| S | N | C2 | C3 | 172.1° | 126.4° |
| S | N | C7 | C5 | 157.3° | 126.5° |
| S | N | C7 | H12 | 83.1° | 113.8° |
| S | N | C7 | H13 | 37.6° | 6.5° |
| S | N | C2 | H4 | 67.4° | 6.7° |
| S | N | C2 | H5 | 51.6° | 113.7° |
| N | S | C1 | H3 | 66.8° | 65.0° |
| N | C2 | C3 | H4 | 120.5° | 119.7° |
| N | C2 | C3 | H5 | 120.5° | 120.0° |
| N | C2 | C3 | C4 | 42.9° | 54.7° |
| C2 | N | C7 | C5 | 65.3° | 53.6° |
| C2 | N | C7 | H12 | 54.4° | 66.2° |
| C2 | N | C7 | H13 | 175.0° | 173.5° |
| N | C2 | C3 | H6 | 163.3° | 65.3° |
| N | C2 | C3 | H7 | 77.6° | 174.6° |
| N | C2 | H4 | H5 | 118.5° | 120.4° |
| C2 | C3 | C4 | H6 | 120.4° | 120.0° |
| C2 | C3 | C4 | H7 | 120.4° | 119.9° |
| C2 | C3 | C4 | C5 | 49.9° | 61.4° |
| C3 | C2 | N | C7 | 51.5° | 53.6° |
| C2 | C3 | C4 | H8 | 70.3° | 178.6° |
| C2 | C3 | C4 | H9 | 170.2° | 58.6° |
| C2 | C3 | H6 | H7 | 118.7° | 120.1° |
| C3 | C2 | H4 | H5 | 118.4° | 120.3° |
| C3 | C4 | C5 | H8 | 120.3° | 120.1° |
| C3 | C4 | C5 | H9 | 120.3° | 120.0° |
| C3 | C4 | C5 | C6 | 179.0° | 178.7° |
| C3 | C4 | C5 | C7 | 62.3° | 61.3° |
| C3 | C4 | H8 | H9 | 119.3° | 120.0° |
| C3 | C4 | C5 | H | 56.0° | 58.6° |
| C4 | C3 | H6 | H7 | 118.7° | 120.0° |
| C4 | C3 | C2 | H4 | 77.7° | 174.4° |
| C4 | C3 | C2 | H5 | 163.4° | 65.3° |
| C4 | C5 | C6 | C7 | 116.3° | 119.9° |
| C4 | C5 | C6 | H | 123.0° | 120.0° |
| C4 | C5 | C6 | N1 | 122.4° | 60.0° |
| C4 | C5 | C6 | O2 | 61.5° | 120.0° |
| C4 | C5 | C7 | H | 118.3° | 119.9° |
| C4 | C5 | C7 | N | 69.1° | 54.6° |
| C5 | C4 | H8 | H9 | 119.2° | 119.9° |
| C4 | C5 | C7 | H12 | 50.6° | 65.2° |
| C4 | C5 | C7 | H13 | 171.3° | 174.6° |
| C5 | C4 | C3 | H6 | 170.4° | 58.6° |
| C5 | C4 | C3 | H7 | 70.5° | 178.7° |
| C5 | C6 | N1 | O2 | 176.0° | 179.9° |
| C6 | C5 | C7 | H | 120.7° | 120.1° |
| C6 | C5 | C7 | N | 169.9° | 174.6° |
| C5 | C6 | N1 | H11 | 176.0° | 0.0° |
| C5 | C6 | N1 | H10 | 4.0° | 179.7° |
| C6 | C5 | C4 | H8 | 60.8° | 58.6° |
| C6 | C5 | C4 | H9 | 58.7° | 61.3° |
| C6 | C5 | C7 | H12 | 70.5° | 54.8° |
| C6 | C5 | C7 | H13 | 50.2° | 65.5° |
| N1 | C6 | C5 | C7 | 121.3° | 179.9° |
| C6 | N1 | H11 | H10 | 179.9° | 179.6° |
| N1 | C6 | C5 | H | 0.5° | 60.0° |
| O2 | C6 | C5 | C7 | 54.8° | 0.2° |
| O2 | C6 | N1 | H11 | 0.0° | 179.9° |
| O2 | C6 | N1 | H10 | 180.0° | 0.3° |
| O2 | C6 | C5 | H | 175.5° | 119.9° |
| C5 | C7 | N | H12 | 119.7° | 119.8° |
| C5 | C7 | N | H13 | 119.7° | 119.9° |
| C7 | C5 | C4 | H8 | 58.0° | 178.6° |
| C7 | C5 | C4 | H9 | 177.4° | 58.7° |
| C5 | C7 | H12 | H13 | 121.1° | 120.3° |
| N | C7 | C5 | H | 49.2° | 65.3° |
| N | C7 | H12 | H13 | 121.0° | 120.4° |
| C7 | N | C2 | H4 | 69.1° | 173.4° |
| C7 | N | C2 | H5 | 171.9° | 66.3° |
| H8 | C4 | C5 | H | 176.2° | 61.4° |
| H8 | C4 | C3 | H6 | 50.1° | 61.4° |
| H8 | C4 | C3 | H7 | 169.2° | 58.6° |
| H9 | C4 | C5 | H | 64.3° | 178.6° |
| H9 | C4 | C3 | H6 | 69.4° | 178.6° |
| H9 | C4 | C3 | H7 | 49.7° | 61.3° |
| H | C5 | C7 | H12 | 168.8° | 174.9° |
| H | C5 | C7 | H13 | 70.5° | 54.6° |
| H6 | C3 | C2 | H4 | 42.8° | 54.5° |
| H6 | C3 | C2 | H5 | 76.2° | 174.8° |
| H7 | C3 | C2 | H4 | 161.9° | 65.7° |
| H7 | C3 | C2 | H5 | 42.9° | 54.6° |
| H3 | C1 | C | H2 | 0.0° | 180.0° |
| H3 | C1 | C | H1 | 180.0° | 0.0° |
