A1BFY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | S1 | sing | 1.81Å | 1.75Å | |
| S1 | O1 | doub | 1.42Å | 1.43Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| S1 | N1 | sing | 1.66Å | 1.67Å | |
| N1 | C2 | sing | 1.46Å | 1.48Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | O3 | sing | 1.43Å | 1.45Å | |
| O3 | C5 | sing | 1.43Å | 1.43Å | |
| C5 | C6 | sing | 1.54Å | 1.54Å | |
| C6 | C7 | sing | 1.55Å | 1.52Å | |
| C7 | C8 | sing | 1.55Å | 1.49Å | |
| C8 | C9 | sing | 1.54Å | 1.52Å | |
| C5 | C10 | sing | 1.53Å | 1.53Å | |
| C2 | C10 | sing | 1.53Å | 1.53Å | |
| C5 | C9 | sing | 1.54Å | 1.54Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | S1 | O1 | 108.9° | 110.5° |
| C1 | S1 | O2 | 108.4° | 110.5° |
| C1 | S1 | N1 | 106.2° | 104.4° |
| S1 | C1 | H1 | 109.5° | 109.5° |
| S1 | C1 | H2 | 109.5° | 109.4° |
| S1 | C1 | H3 | 109.5° | 109.5° |
| O1 | S1 | O2 | 118.9° | 121.1° |
| O1 | S1 | N1 | 106.6° | 104.3° |
| O2 | S1 | N1 | 107.2° | 104.3° |
| S1 | N1 | C2 | 124.0° | 120.0° |
| S1 | N1 | H4 | 105.7° | 120.0° |
| N1 | C2 | C3 | 111.1° | 109.6° |
| N1 | C2 | C10 | 114.5° | 109.5° |
| C2 | N1 | H4 | 105.7° | 120.0° |
| N1 | C2 | H5 | 107.8° | 109.6° |
| C2 | C3 | C4 | 109.5° | 109.3° |
| C3 | C2 | C10 | 108.5° | 109.0° |
| C3 | C2 | H5 | 107.3° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C3 | C4 | O3 | 111.6° | 109.3° |
| C3 | C4 | H9 | 109.0° | 109.5° |
| C3 | C4 | H8 | 109.0° | 109.5° |
| C4 | C3 | H7 | 109.5° | 109.5° |
| C4 | C3 | H6 | 109.5° | 109.5° |
| C4 | O3 | C5 | 115.4° | 114.1° |
| O3 | C4 | H9 | 109.0° | 109.5° |
| O3 | C4 | H8 | 108.9° | 109.5° |
| O3 | C5 | C6 | 108.5° | 109.8° |
| O3 | C5 | C10 | 109.6° | 110.4° |
| O3 | C5 | C9 | 107.7° | 110.1° |
| C5 | C6 | C7 | 106.4° | 104.1° |
| C6 | C5 | C10 | 116.6° | 109.7° |
| C6 | C5 | C9 | 104.5° | 106.9° |
| C5 | C6 | H11 | 110.2° | 110.5° |
| C5 | C6 | H10 | 110.2° | 110.4° |
| C6 | C7 | C8 | 104.4° | 102.8° |
| C7 | C6 | H11 | 110.2° | 110.5° |
| C7 | C6 | H10 | 110.3° | 110.5° |
| C6 | C7 | H13 | 110.7° | 110.7° |
| C6 | C7 | H12 | 110.7° | 110.8° |
| C7 | C8 | C9 | 104.1° | 104.2° |
| C8 | C7 | H13 | 110.7° | 110.8° |
| C8 | C7 | H12 | 110.7° | 110.8° |
| C7 | C8 | H15 | 110.8° | 110.5° |
| C7 | C8 | H14 | 110.8° | 110.5° |
| C8 | C9 | C5 | 106.7° | 106.5° |
| C9 | C8 | H15 | 110.8° | 110.4° |
| C9 | C8 | H14 | 110.8° | 110.5° |
| C8 | C9 | H17 | 110.2° | 110.1° |
| C8 | C9 | H16 | 110.2° | 110.1° |
| C5 | C10 | C2 | 111.2° | 109.1° |
| C10 | C5 | C9 | 109.4° | 109.9° |
| C5 | C10 | H19 | 109.0° | 109.5° |
| C5 | C10 | H18 | 109.0° | 109.5° |
| C2 | C10 | H19 | 109.0° | 109.5° |
| C2 | C10 | H18 | 109.0° | 109.6° |
| C10 | C2 | H5 | 107.2° | 109.6° |
| C5 | C9 | H17 | 110.1° | 110.0° |
| C5 | C9 | H16 | 110.1° | 110.1° |
| H9 | C4 | H8 | 109.4° | 109.5° |
| H11 | C6 | H10 | 109.5° | 110.6° |
| H13 | C7 | H12 | 109.5° | 110.8° |
| H15 | C8 | H14 | 109.5° | 110.6° |
| H19 | C10 | H18 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H7 | C3 | H6 | 109.4° | 109.5° |
| H17 | C9 | H16 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | S1 | O1 | O2 | 124.7° | 131.5° |
| C1 | S1 | O1 | N1 | 114.2° | 111.7° |
| C1 | S1 | O2 | N1 | 114.3° | 111.7° |
| C1 | S1 | N1 | C2 | 29.9° | 65.0° |
| C1 | S1 | N1 | H4 | 151.9° | 114.7° |
| S1 | C1 | H1 | H2 | 120.0° | 119.9° |
| S1 | C1 | H1 | H3 | 120.0° | 120.0° |
| S1 | C1 | H2 | H3 | 120.0° | 120.0° |
| O1 | S1 | O2 | N1 | 120.8° | 116.8° |
| O1 | S1 | N1 | C2 | 145.9° | 178.9° |
| O1 | S1 | N1 | H4 | 92.1° | 1.4° |
| O1 | S1 | C1 | H1 | 180.0° | 68.4° |
| O1 | S1 | C1 | H2 | 60.0° | 171.7° |
| O1 | S1 | C1 | H3 | 60.0° | 51.6° |
| O2 | S1 | N1 | C2 | 85.8° | 51.1° |
| O2 | S1 | N1 | H4 | 36.2° | 129.2° |
| O2 | S1 | C1 | H1 | 49.3° | 68.3° |
| O2 | S1 | C1 | H2 | 169.4° | 51.6° |
| O2 | S1 | C1 | H3 | 70.6° | 171.6° |
| S1 | N1 | C2 | H4 | 122.0° | 179.7° |
| S1 | N1 | C2 | C3 | 107.4° | 95.3° |
| S1 | N1 | C2 | C10 | 129.2° | 145.2° |
| N1 | S1 | C1 | H1 | 65.6° | 180.0° |
| N1 | S1 | C1 | H2 | 54.5° | 60.0° |
| N1 | S1 | C1 | H3 | 174.5° | 60.0° |
| S1 | N1 | C2 | H5 | 10.0° | 24.9° |
| N1 | C2 | C3 | C10 | 126.7° | 119.9° |
| N1 | C2 | C3 | H5 | 117.7° | 120.2° |
| N1 | C2 | C3 | C4 | 176.3° | 177.2° |
| N1 | C2 | C10 | C5 | 177.6° | 176.2° |
| N1 | C2 | C10 | H5 | 119.6° | 120.3° |
| N1 | C2 | C10 | H19 | 57.4° | 63.8° |
| N1 | C2 | C10 | H18 | 62.1° | 56.3° |
| N1 | C2 | C3 | H7 | 56.3° | 57.2° |
| N1 | C2 | C3 | H6 | 63.6° | 62.9° |
| C2 | C3 | C4 | H7 | 120.0° | 119.9° |
| C2 | C3 | C4 | H6 | 120.0° | 119.9° |
| C2 | C3 | C4 | O3 | 55.8° | 57.9° |
| C3 | C2 | C10 | C5 | 57.6° | 56.4° |
| C3 | C2 | C10 | H5 | 115.6° | 119.9° |
| C3 | C2 | N1 | H4 | 14.6° | 85.0° |
| C2 | C3 | C4 | H9 | 64.6° | 62.0° |
| C2 | C3 | C4 | H8 | 176.1° | 177.9° |
| C3 | C2 | C10 | H19 | 177.9° | 176.3° |
| C3 | C2 | C10 | H18 | 62.7° | 63.5° |
| C2 | C3 | H7 | H6 | 120.0° | 120.1° |
| C3 | C4 | O3 | H9 | 120.3° | 119.9° |
| C3 | C4 | O3 | H8 | 120.3° | 119.9° |
| C3 | C4 | O3 | C5 | 56.1° | 60.5° |
| C4 | C3 | C2 | C10 | 56.9° | 57.3° |
| C3 | C4 | H9 | H8 | 119.0° | 120.0° |
| C4 | C3 | C2 | H5 | 58.7° | 62.6° |
| C4 | C3 | H7 | H6 | 120.0° | 120.1° |
| C4 | O3 | C5 | C6 | 73.7° | 60.9° |
| C4 | O3 | C5 | C10 | 54.7° | 60.2° |
| C4 | O3 | C5 | C9 | 173.7° | 178.3° |
| O3 | C4 | H9 | H8 | 119.0° | 120.1° |
| O3 | C4 | C3 | H7 | 175.8° | 62.0° |
| O3 | C4 | C3 | H6 | 64.3° | 177.9° |
| O3 | C5 | C6 | C10 | 124.3° | 121.5° |
| O3 | C5 | C6 | C9 | 114.8° | 119.4° |
| O3 | C5 | C6 | C7 | 125.5° | 95.9° |
| O3 | C5 | C9 | C8 | 102.9° | 119.3° |
| O3 | C5 | C10 | C9 | 117.9° | 121.6° |
| O3 | C5 | C10 | C2 | 55.3° | 56.7° |
| C5 | O3 | C4 | H9 | 64.2° | 59.4° |
| C5 | O3 | C4 | H8 | 176.5° | 179.5° |
| O3 | C5 | C6 | H11 | 115.0° | 145.4° |
| O3 | C5 | C6 | H10 | 6.0° | 22.7° |
| O3 | C5 | C10 | H19 | 175.6° | 176.6° |
| O3 | C5 | C10 | H18 | 65.0° | 63.2° |
| O3 | C5 | C9 | H17 | 137.6° | 0.0° |
| O3 | C5 | C9 | H16 | 16.7° | 121.4° |
| C5 | C6 | C7 | H11 | 119.5° | 118.7° |
| C5 | C6 | C7 | H10 | 119.5° | 118.6° |
| C5 | C6 | C7 | C8 | 30.3° | 37.7° |
| C6 | C5 | C9 | C8 | 12.4° | 0.0° |
| C6 | C5 | C10 | C9 | 118.3° | 117.2° |
| C6 | C5 | C10 | C2 | 68.5° | 64.5° |
| C5 | C6 | H11 | H10 | 121.4° | 122.6° |
| C5 | C6 | C7 | H13 | 88.9° | 156.1° |
| C5 | C6 | C7 | H12 | 149.5° | 80.6° |
| C6 | C5 | C10 | H19 | 51.8° | 55.5° |
| C6 | C5 | C10 | H18 | 171.3° | 175.6° |
| C6 | C5 | C9 | H17 | 107.1° | 119.2° |
| C6 | C5 | C9 | H16 | 132.0° | 119.3° |
| C6 | C7 | C8 | H13 | 119.2° | 118.3° |
| C6 | C7 | C8 | H12 | 119.2° | 118.3° |
| C6 | C7 | C8 | C9 | 37.8° | 37.8° |
| C7 | C6 | C5 | C10 | 110.2° | 142.6° |
| C7 | C6 | C5 | C9 | 10.7° | 23.5° |
| C7 | C6 | H11 | H10 | 121.4° | 122.7° |
| C6 | C7 | H13 | H12 | 122.3° | 123.3° |
| C6 | C7 | C8 | H15 | 157.0° | 80.8° |
| C6 | C7 | C8 | H14 | 81.3° | 156.5° |
| C7 | C8 | C9 | H15 | 119.2° | 118.6° |
| C7 | C8 | C9 | H14 | 119.1° | 118.7° |
| C7 | C8 | C9 | C5 | 31.4° | 23.5° |
| C8 | C7 | C6 | H11 | 149.8° | 80.9° |
| C8 | C7 | C6 | H10 | 89.2° | 156.3° |
| C8 | C7 | H13 | H12 | 122.3° | 123.3° |
| C7 | C8 | H15 | H14 | 122.5° | 122.6° |
| C7 | C8 | C9 | H17 | 88.2° | 95.7° |
| C7 | C8 | C9 | H16 | 150.9° | 142.9° |
| C8 | C9 | C5 | C10 | 138.1° | 118.9° |
| C8 | C9 | C5 | H17 | 119.6° | 119.3° |
| C8 | C9 | C5 | H16 | 119.6° | 119.3° |
| C9 | C8 | C7 | H13 | 81.4° | 156.1° |
| C9 | C8 | C7 | H12 | 157.0° | 80.5° |
| C9 | C8 | H15 | H14 | 122.5° | 122.6° |
| C8 | C9 | H17 | H16 | 121.3° | 121.5° |
| C5 | C10 | C2 | H19 | 120.3° | 119.9° |
| C5 | C10 | C2 | H18 | 120.2° | 119.9° |
| C10 | C5 | C6 | H11 | 9.3° | 23.9° |
| C10 | C5 | C6 | H10 | 130.3° | 98.8° |
| C5 | C10 | H19 | H18 | 119.2° | 120.1° |
| C5 | C10 | C2 | H5 | 58.0° | 63.5° |
| C10 | C5 | C9 | H17 | 18.5° | 121.8° |
| C10 | C5 | C9 | H16 | 102.4° | 0.3° |
| C2 | C10 | C5 | C9 | 173.2° | 178.3° |
| C10 | C2 | N1 | H4 | 108.8° | 34.5° |
| C2 | C10 | H19 | H18 | 119.2° | 120.2° |
| C10 | C2 | C3 | H7 | 177.0° | 62.7° |
| C10 | C2 | C3 | H6 | 63.1° | 177.2° |
| C9 | C5 | C6 | H11 | 130.2° | 95.2° |
| C9 | C5 | C6 | H10 | 108.8° | 142.1° |
| C5 | C9 | C8 | H15 | 150.5° | 95.1° |
| C5 | C9 | C8 | H14 | 87.8° | 142.2° |
| C9 | C5 | C10 | H19 | 66.5° | 61.8° |
| C9 | C5 | C10 | H18 | 52.9° | 58.4° |
| C5 | C9 | H17 | H16 | 121.2° | 121.5° |
| H4 | N1 | C2 | H5 | 131.9° | 154.8° |
| H9 | C4 | C3 | H7 | 55.5° | 178.0° |
| H9 | C4 | C3 | H6 | 175.4° | 57.9° |
| H8 | C4 | C3 | H7 | 63.9° | 57.9° |
| H8 | C4 | C3 | H6 | 56.1° | 62.2° |
| H11 | C6 | C7 | H13 | 30.6° | 37.4° |
| H11 | C6 | C7 | H12 | 91.0° | 160.7° |
| H10 | C6 | C7 | H13 | 151.6° | 85.3° |
| H10 | C6 | C7 | H12 | 30.0° | 38.0° |
| H13 | C7 | C8 | H15 | 37.8° | 37.4° |
| H13 | C7 | C8 | H14 | 159.5° | 85.3° |
| H12 | C7 | C8 | H15 | 83.8° | 160.8° |
| H12 | C7 | C8 | H14 | 37.9° | 38.1° |
| H15 | C8 | C9 | H17 | 31.0° | 145.7° |
| H15 | C8 | C9 | H16 | 89.9° | 24.2° |
| H14 | C8 | C9 | H17 | 152.7° | 23.0° |
| H14 | C8 | C9 | H16 | 31.8° | 98.5° |
| H19 | C10 | C2 | H5 | 62.2° | 56.4° |
| H18 | C10 | C2 | H5 | 178.3° | 176.6° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H5 | C2 | C3 | H7 | 61.4° | 177.4° |
| H5 | C2 | C3 | H6 | 178.7° | 57.3° |
