A1CXA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | S1 | doub | 1.42Å | 1.44Å | |
| S1 | O2 | doub | 1.42Å | 1.44Å | |
| S1 | C1 | sing | 1.82Å | 1.77Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | N1 | sing | 1.46Å | 1.50Å | |
| N1 | C3 | sing | 1.47Å | 1.50Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.54Å | 1.54Å | |
| C5 | C6 | sing | 1.54Å | 1.53Å | |
| C6 | C7 | sing | 1.54Å | 1.51Å | |
| C7 | C8 | sing | 1.55Å | 1.52Å | |
| C4 | C8 | sing | 1.55Å | 1.54Å | |
| N1 | C9 | sing | 1.46Å | 1.50Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| S1 | C10 | sing | 1.82Å | 1.77Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S1 | O2 | 117.5° | 119.3° |
| O1 | S1 | C1 | 109.7° | 108.7° |
| O1 | S1 | C10 | 108.6° | 108.7° |
| O2 | S1 | C1 | 109.2° | 108.6° |
| O2 | S1 | C10 | 109.5° | 108.8° |
| S1 | C1 | C2 | 109.4° | 108.7° |
| C1 | S1 | C10 | 101.0° | 101.0° |
| S1 | C1 | H1 | 109.5° | 109.6° |
| S1 | C1 | H2 | 109.5° | 109.8° |
| C1 | C2 | N1 | 111.8° | 109.9° |
| C2 | C1 | H1 | 109.5° | 109.6° |
| C2 | C1 | H2 | 109.5° | 109.6° |
| C1 | C2 | H3 | 108.9° | 109.4° |
| C1 | C2 | H4 | 108.9° | 109.4° |
| C2 | N1 | C3 | 110.3° | 111.0° |
| C2 | N1 | C9 | 111.5° | 112.5° |
| N1 | C2 | H3 | 108.9° | 109.4° |
| N1 | C2 | H4 | 108.9° | 109.4° |
| N1 | C3 | C4 | 115.2° | 109.5° |
| C3 | N1 | C9 | 112.7° | 111.0° |
| N1 | C3 | H6 | 108.0° | 109.5° |
| N1 | C3 | H7 | 108.0° | 109.5° |
| C3 | C4 | C5 | 117.3° | 110.5° |
| C3 | C4 | C8 | 116.2° | 110.5° |
| C4 | C3 | H6 | 108.0° | 109.5° |
| C4 | C3 | H7 | 108.0° | 109.4° |
| C3 | C4 | H8 | 107.1° | 110.4° |
| C4 | C5 | C6 | 103.5° | 106.6° |
| C5 | C4 | C8 | 101.7° | 104.2° |
| C5 | C4 | H8 | 106.9° | 110.5° |
| C4 | C5 | H10 | 110.9° | 110.0° |
| C4 | C5 | H9 | 110.9° | 110.1° |
| C5 | C6 | C7 | 105.4° | 106.6° |
| C6 | C5 | H10 | 110.9° | 110.0° |
| C6 | C5 | H9 | 110.9° | 110.1° |
| C5 | C6 | H11 | 110.5° | 110.1° |
| C5 | C6 | H12 | 110.5° | 110.1° |
| C6 | C7 | C8 | 101.8° | 104.1° |
| C7 | C6 | H11 | 110.5° | 110.0° |
| C7 | C6 | H12 | 110.5° | 110.0° |
| C6 | C7 | H13 | 111.4° | 110.5° |
| C6 | C7 | H14 | 111.4° | 110.5° |
| C7 | C8 | C4 | 97.2° | 102.7° |
| C8 | C7 | H13 | 111.4° | 110.5° |
| C8 | C7 | H14 | 111.4° | 110.5° |
| C7 | C8 | H15 | 112.4° | 110.7° |
| C7 | C8 | H16 | 112.5° | 110.8° |
| C8 | C4 | H8 | 107.0° | 110.7° |
| C4 | C8 | H15 | 112.5° | 110.8° |
| C4 | C8 | H16 | 112.5° | 110.8° |
| N1 | C9 | C10 | 111.4° | 109.9° |
| N1 | C9 | H17 | 109.0° | 109.4° |
| N1 | C9 | H18 | 109.0° | 109.4° |
| C9 | C10 | S1 | 108.5° | 108.6° |
| C10 | C9 | H17 | 109.0° | 109.4° |
| C10 | C9 | H18 | 109.0° | 109.4° |
| C9 | C10 | H19 | 109.7° | 109.6° |
| C9 | C10 | H20 | 109.7° | 109.6° |
| S1 | C10 | H19 | 109.7° | 109.6° |
| S1 | C10 | H20 | 109.7° | 109.7° |
| H1 | C1 | H2 | 109.5° | 109.6° |
| H3 | C2 | H4 | 109.4° | 109.4° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H10 | C5 | H9 | 109.5° | 110.0° |
| H11 | C6 | H12 | 109.5° | 110.0° |
| H13 | C7 | H14 | 109.4° | 110.6° |
| H15 | C8 | H16 | 109.5° | 110.8° |
| H17 | C9 | H18 | 109.5° | 109.3° |
| H19 | C10 | H20 | 109.4° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S1 | O2 | C1 | 125.8° | 125.3° |
| O1 | S1 | O2 | C10 | 124.4° | 125.5° |
| O1 | S1 | C1 | C10 | 114.5° | 114.3° |
| O1 | S1 | C1 | C2 | 77.4° | 62.0° |
| O1 | S1 | C10 | C9 | 143.0° | 62.0° |
| O1 | S1 | C1 | H1 | 162.6° | 57.8° |
| O1 | S1 | C1 | H2 | 42.6° | 178.2° |
| O1 | S1 | C10 | H19 | 97.1° | 178.3° |
| O1 | S1 | C10 | H20 | 23.1° | 57.8° |
| O2 | S1 | C1 | C10 | 115.3° | 114.4° |
| O2 | S1 | C1 | C2 | 152.4° | 166.7° |
| O2 | S1 | C10 | C9 | 87.5° | 166.6° |
| O2 | S1 | C1 | H1 | 32.4° | 73.5° |
| O2 | S1 | C1 | H2 | 87.6° | 46.9° |
| O2 | S1 | C10 | H19 | 32.4° | 46.8° |
| O2 | S1 | C10 | H20 | 152.6° | 73.6° |
| S1 | C1 | C2 | H1 | 120.0° | 119.8° |
| S1 | C1 | C2 | H2 | 120.0° | 119.9° |
| S1 | C1 | C2 | N1 | 70.9° | 62.6° |
| C1 | S1 | C10 | C9 | 27.6° | 52.3° |
| S1 | C1 | H1 | H2 | 120.0° | 120.5° |
| S1 | C1 | C2 | H3 | 168.7° | 177.3° |
| S1 | C1 | C2 | H4 | 49.4° | 57.5° |
| C1 | S1 | C10 | H19 | 147.5° | 67.4° |
| C1 | S1 | C10 | H20 | 92.2° | 172.1° |
| C1 | C2 | N1 | H3 | 120.4° | 120.1° |
| C1 | C2 | N1 | H4 | 120.4° | 120.1° |
| C1 | C2 | N1 | C3 | 155.1° | 163.0° |
| C1 | C2 | N1 | C9 | 29.0° | 72.0° |
| C2 | C1 | S1 | C10 | 37.1° | 52.3° |
| C2 | C1 | H1 | H2 | 120.0° | 120.3° |
| C1 | C2 | H3 | H4 | 118.9° | 119.8° |
| C2 | N1 | C3 | C9 | 125.4° | 125.8° |
| C2 | N1 | C3 | C4 | 169.2° | 170.0° |
| C2 | N1 | C9 | C10 | 44.5° | 72.0° |
| N1 | C2 | C1 | H1 | 49.1° | 177.6° |
| N1 | C2 | C1 | H2 | 169.1° | 57.3° |
| N1 | C2 | H3 | H4 | 118.9° | 119.8° |
| C2 | N1 | C3 | H6 | 48.4° | 70.0° |
| C2 | N1 | C3 | H7 | 69.9° | 50.0° |
| C2 | N1 | C9 | H17 | 75.8° | 167.9° |
| C2 | N1 | C9 | H18 | 164.8° | 48.1° |
| N1 | C3 | C4 | H6 | 120.8° | 120.0° |
| N1 | C3 | C4 | H7 | 120.9° | 120.0° |
| N1 | C3 | C4 | C5 | 89.6° | 175.0° |
| N1 | C3 | C4 | C8 | 149.9° | 70.2° |
| C3 | N1 | C9 | C10 | 80.2° | 163.0° |
| C3 | N1 | C2 | H3 | 84.5° | 42.9° |
| C3 | N1 | C2 | H4 | 34.7° | 76.9° |
| N1 | C3 | H6 | H7 | 117.4° | 120.0° |
| N1 | C3 | C4 | H8 | 30.5° | 52.5° |
| C3 | N1 | C9 | H17 | 159.5° | 42.9° |
| C3 | N1 | C9 | H18 | 40.1° | 76.9° |
| C3 | C4 | C5 | C8 | 127.9° | 118.7° |
| C3 | C4 | C5 | H8 | 120.1° | 122.5° |
| C3 | C4 | C5 | C6 | 159.0° | 142.3° |
| C3 | C4 | C8 | C7 | 179.8° | 156.7° |
| C3 | C4 | C8 | H8 | 119.5° | 122.5° |
| C4 | C3 | N1 | C9 | 65.4° | 64.2° |
| C4 | C3 | H6 | H7 | 117.3° | 120.0° |
| C3 | C4 | C5 | H10 | 40.0° | 23.0° |
| C3 | C4 | C5 | H9 | 81.9° | 98.4° |
| C3 | C4 | C8 | H15 | 61.8° | 85.1° |
| C3 | C4 | C8 | H16 | 62.3° | 38.3° |
| C4 | C5 | C6 | H10 | 119.0° | 119.3° |
| C4 | C5 | C6 | H9 | 119.0° | 119.3° |
| C4 | C5 | C6 | C7 | 1.2° | 0.0° |
| C5 | C4 | C8 | C7 | 51.2° | 38.0° |
| C5 | C4 | C8 | H8 | 112.0° | 118.8° |
| C5 | C4 | C3 | H6 | 149.6° | 55.0° |
| C5 | C4 | C3 | H7 | 31.3° | 65.0° |
| C4 | C5 | H10 | H9 | 122.8° | 121.4° |
| C4 | C5 | C6 | H11 | 118.1° | 119.3° |
| C4 | C5 | C6 | H12 | 120.6° | 119.3° |
| C5 | C4 | C8 | H15 | 66.7° | 156.2° |
| C5 | C4 | C8 | H16 | 169.1° | 80.4° |
| C5 | C6 | C7 | H11 | 119.3° | 119.3° |
| C5 | C6 | C7 | H12 | 119.3° | 119.3° |
| C5 | C6 | C7 | C8 | 33.6° | 23.6° |
| C6 | C5 | C4 | C8 | 31.1° | 23.6° |
| C6 | C5 | C4 | H8 | 80.9° | 95.3° |
| C6 | C5 | H10 | H9 | 122.8° | 121.4° |
| C5 | C6 | H11 | H12 | 121.9° | 121.4° |
| C5 | C6 | C7 | H13 | 152.4° | 142.3° |
| C5 | C6 | C7 | H14 | 85.1° | 95.0° |
| C6 | C7 | C8 | H13 | 118.8° | 118.7° |
| C6 | C7 | C8 | H14 | 118.8° | 118.7° |
| C6 | C7 | C8 | C4 | 52.0° | 38.0° |
| C7 | C6 | C5 | H10 | 120.3° | 119.3° |
| C7 | C6 | C5 | H9 | 117.8° | 119.3° |
| C7 | C6 | H11 | H12 | 121.9° | 121.3° |
| C6 | C7 | H13 | H14 | 123.6° | 122.7° |
| C6 | C7 | C8 | H15 | 65.9° | 156.3° |
| C6 | C7 | C8 | H16 | 170.0° | 80.4° |
| C7 | C8 | C4 | H15 | 117.9° | 118.3° |
| C7 | C8 | C4 | H16 | 118.0° | 118.3° |
| C7 | C8 | C4 | H8 | 60.8° | 80.8° |
| C8 | C7 | C6 | H11 | 85.7° | 95.7° |
| C8 | C7 | C6 | H12 | 153.0° | 142.9° |
| C8 | C7 | H13 | H14 | 123.6° | 122.6° |
| C7 | C8 | H15 | H16 | 125.8° | 123.3° |
| C8 | C4 | C3 | H6 | 29.0° | 169.8° |
| C8 | C4 | C3 | H7 | 89.3° | 49.8° |
| C8 | C4 | C5 | H10 | 87.9° | 95.6° |
| C8 | C4 | C5 | H9 | 150.1° | 142.9° |
| C4 | C8 | C7 | H13 | 170.8° | 156.6° |
| C4 | C8 | C7 | H14 | 66.7° | 80.7° |
| C4 | C8 | H15 | H16 | 125.8° | 123.4° |
| N1 | C9 | C10 | H17 | 120.3° | 120.1° |
| N1 | C9 | C10 | H18 | 120.3° | 120.2° |
| N1 | C9 | C10 | S1 | 73.5° | 62.7° |
| C9 | N1 | C2 | H3 | 149.4° | 167.9° |
| C9 | N1 | C2 | H4 | 91.4° | 48.1° |
| C9 | N1 | C3 | H6 | 173.8° | 55.8° |
| C9 | N1 | C3 | H7 | 55.5° | 175.8° |
| N1 | C9 | H17 | H18 | 119.1° | 119.8° |
| N1 | C9 | C10 | H19 | 166.7° | 57.1° |
| N1 | C9 | C10 | H20 | 46.4° | 177.4° |
| C9 | C10 | S1 | H19 | 119.9° | 119.7° |
| C9 | C10 | S1 | H20 | 119.9° | 119.8° |
| C10 | C9 | H17 | H18 | 119.1° | 119.8° |
| C9 | C10 | H19 | H20 | 120.5° | 120.4° |
| C10 | S1 | C1 | H1 | 82.9° | 172.1° |
| C10 | S1 | C1 | H2 | 157.1° | 67.5° |
| S1 | C10 | C9 | H17 | 46.8° | 177.2° |
| S1 | C10 | C9 | H18 | 166.2° | 57.5° |
| S1 | C10 | H19 | H20 | 120.4° | 120.5° |
| H1 | C1 | C2 | H3 | 71.3° | 57.5° |
| H1 | C1 | C2 | H4 | 169.4° | 62.3° |
| H2 | C1 | C2 | H3 | 48.7° | 62.8° |
| H2 | C1 | C2 | H4 | 70.5° | 177.4° |
| H6 | C3 | C4 | H8 | 90.4° | 67.5° |
| H7 | C3 | C4 | H8 | 151.3° | 172.5° |
| H8 | C4 | C5 | H10 | 160.1° | 145.5° |
| H8 | C4 | C5 | H9 | 38.1° | 24.1° |
| H8 | C4 | C8 | H15 | 178.7° | 37.4° |
| H8 | C4 | C8 | H16 | 57.2° | 160.8° |
| H10 | C5 | C6 | H11 | 0.9° | 0.0° |
| H10 | C5 | C6 | H12 | 120.4° | 121.4° |
| H9 | C5 | C6 | H11 | 122.8° | 121.4° |
| H9 | C5 | C6 | H12 | 1.5° | 0.1° |
| H11 | C6 | C7 | H13 | 33.1° | 23.0° |
| H11 | C6 | C7 | H14 | 155.5° | 145.7° |
| H12 | C6 | C7 | H13 | 88.3° | 98.4° |
| H12 | C6 | C7 | H14 | 34.2° | 24.3° |
| H13 | C7 | C8 | H15 | 52.8° | 85.1° |
| H13 | C7 | C8 | H16 | 71.3° | 38.3° |
| H14 | C7 | C8 | H15 | 175.3° | 37.6° |
| H14 | C7 | C8 | H16 | 51.2° | 160.9° |
| H17 | C9 | C10 | H19 | 73.0° | 63.1° |
| H17 | C9 | C10 | H20 | 166.7° | 57.3° |
| H18 | C9 | C10 | H19 | 46.4° | 177.2° |
| H18 | C9 | C10 | H20 | 73.9° | 62.4° |
