A1B0P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C1 | N | sing | 1.47Å | 1.50Å | |
| S | N | sing | 1.66Å | 1.63Å | |
| O | S | doub | 1.42Å | 1.43Å | |
| C2 | S | sing | 1.81Å | 1.75Å | |
| O1 | S | doub | 1.42Å | 1.43Å | |
| N | C3 | sing | 1.47Å | 1.48Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C1 | C6 | sing | 1.53Å | 1.55Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| N1 | C7 | sing | 1.35Å | 1.35Å | |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.54Å | 1.53Å | |
| C9 | C10 | sing | 1.55Å | 1.50Å | |
| C10 | C11 | sing | 1.55Å | 1.52Å | |
| C11 | N1 | sing | 1.47Å | 1.47Å | |
| C7 | O2 | doub | 1.21Å | 1.22Å | |
| 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 | 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 | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | 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) |
| C | C1 | N | 111.7° | 109.6° |
| C | C1 | C6 | 112.8° | 109.6° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H4 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C | C1 | H | 106.0° | 109.5° |
| C1 | N | S | 119.9° | 120.6° |
| C1 | N | C3 | 116.5° | 118.8° |
| N | C1 | C6 | 113.6° | 108.8° |
| N | C1 | H | 106.3° | 109.6° |
| N | S | O | 106.8° | 104.3° |
| N | S | C2 | 107.6° | 104.5° |
| N | S | O1 | 106.8° | 104.3° |
| S | N | C3 | 118.2° | 120.6° |
| O | S | C2 | 108.3° | 110.5° |
| O | S | O1 | 118.8° | 121.0° |
| C2 | S | O1 | 108.1° | 110.6° |
| S | C2 | H5 | 109.5° | 109.5° |
| S | C2 | H7 | 109.5° | 109.5° |
| S | C2 | H6 | 109.5° | 109.5° |
| N | C3 | C4 | 110.9° | 108.8° |
| N | C3 | H9 | 109.1° | 109.6° |
| N | C3 | H8 | 109.1° | 109.6° |
| C3 | C4 | C5 | 110.4° | 109.3° |
| C3 | C4 | H11 | 109.2° | 109.5° |
| C3 | C4 | H10 | 109.2° | 109.5° |
| C4 | C3 | H9 | 109.1° | 109.6° |
| C4 | C3 | H8 | 109.1° | 109.6° |
| C4 | C5 | C6 | 111.2° | 109.5° |
| C5 | C4 | H11 | 109.2° | 109.5° |
| C5 | C4 | H10 | 109.2° | 109.5° |
| C4 | C5 | H13 | 109.0° | 109.5° |
| C4 | C5 | H12 | 109.1° | 109.4° |
| C5 | C6 | C1 | 110.3° | 109.3° |
| C5 | C6 | C7 | 109.1° | 109.5° |
| C6 | C5 | H13 | 109.0° | 109.4° |
| C6 | C5 | H12 | 109.0° | 109.4° |
| C5 | C6 | H1 | 108.5° | 109.5° |
| C1 | C6 | C7 | 111.9° | 109.5° |
| C1 | C6 | H1 | 108.3° | 109.6° |
| C6 | C1 | H | 105.8° | 109.7° |
| C6 | C7 | N1 | 118.5° | 120.0° |
| C6 | C7 | O2 | 120.4° | 120.0° |
| C7 | C6 | H1 | 108.7° | 109.5° |
| C7 | N1 | C8 | 122.0° | 125.6° |
| C7 | N1 | C11 | 126.7° | 125.7° |
| N1 | C7 | O2 | 121.1° | 120.0° |
| N1 | C8 | C9 | 104.1° | 107.3° |
| C8 | N1 | C11 | 111.3° | 108.7° |
| N1 | C8 | H15 | 110.8° | 109.9° |
| N1 | C8 | H14 | 110.8° | 109.9° |
| C8 | C9 | C10 | 105.6° | 103.0° |
| C9 | C8 | H15 | 110.8° | 109.9° |
| C9 | C8 | H14 | 110.8° | 109.9° |
| C8 | C9 | H17 | 110.4° | 110.7° |
| C8 | C9 | H16 | 110.4° | 110.7° |
| C9 | C10 | C11 | 104.1° | 101.5° |
| C9 | C10 | H19 | 110.8° | 111.0° |
| C9 | C10 | H18 | 110.8° | 111.2° |
| C10 | C9 | H17 | 110.4° | 110.9° |
| C10 | C9 | H16 | 110.4° | 110.6° |
| C10 | C11 | N1 | 103.5° | 104.8° |
| C11 | C10 | H19 | 110.8° | 111.0° |
| C11 | C10 | H18 | 110.8° | 111.0° |
| C10 | C11 | H21 | 111.0° | 110.3° |
| C10 | C11 | H20 | 110.9° | 110.4° |
| N1 | C11 | H21 | 111.0° | 110.5° |
| N1 | C11 | H20 | 110.9° | 110.3° |
| H11 | C4 | H10 | 109.5° | 109.5° |
| H13 | C5 | H12 | 109.5° | 109.5° |
| H15 | C8 | H14 | 109.5° | 110.0° |
| H19 | C10 | H18 | 109.5° | 110.9° |
| H3 | C | H4 | 109.5° | 109.5° |
| H3 | C | H2 | 109.5° | 109.4° |
| H4 | C | H2 | 109.5° | 109.5° |
| H21 | C11 | H20 | 109.5° | 110.4° |
| H5 | C2 | H7 | 109.5° | 109.4° |
| H5 | C2 | H6 | 109.5° | 109.5° |
| H7 | C2 | H6 | 109.4° | 109.5° |
| H9 | C3 | H8 | 109.4° | 109.7° |
| H17 | C9 | H16 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | N | C6 | 128.9° | 119.8° |
| C | C1 | N | H | 115.2° | 120.3° |
| C | C1 | N | S | 69.2° | 6.6° |
| C | C1 | N | C3 | 84.2° | 173.4° |
| C | C1 | C6 | C5 | 82.7° | 174.4° |
| C | C1 | C6 | H | 115.4° | 120.3° |
| C | C1 | C6 | C7 | 39.0° | 54.5° |
| C | C1 | C6 | H1 | 158.8° | 65.6° |
| C1 | C | H3 | H4 | 120.0° | 120.1° |
| C1 | C | H3 | H2 | 120.0° | 119.9° |
| C1 | C | H4 | H2 | 120.0° | 120.0° |
| C1 | N | S | C3 | 152.9° | 180.0° |
| C1 | N | S | O | 50.2° | 164.9° |
| C1 | N | S | C2 | 166.2° | 79.1° |
| C1 | N | S | O1 | 78.0° | 37.0° |
| C1 | N | C3 | C4 | 49.7° | 53.6° |
| N | C1 | C6 | C5 | 45.7° | 54.6° |
| N | C1 | C6 | H | 116.2° | 119.9° |
| N | C1 | C6 | C7 | 167.4° | 65.3° |
| N | C1 | C6 | H1 | 72.9° | 174.6° |
| N | C1 | C | H3 | 180.0° | 49.6° |
| N | C1 | C | H4 | 60.0° | 169.6° |
| N | C1 | C | H2 | 60.0° | 70.3° |
| C1 | N | C3 | H9 | 170.0° | 173.4° |
| C1 | N | C3 | H8 | 70.5° | 66.2° |
| N | S | O | C2 | 115.6° | 111.7° |
| N | S | O | O1 | 120.7° | 116.7° |
| N | S | C2 | O1 | 115.0° | 111.6° |
| S | N | C3 | C4 | 156.4° | 126.4° |
| S | N | C1 | C6 | 161.9° | 126.4° |
| S | N | C1 | H | 46.0° | 113.7° |
| N | S | C2 | H5 | 180.0° | 60.0° |
| N | S | C2 | H7 | 60.0° | 60.0° |
| N | S | C2 | H6 | 60.0° | 180.0° |
| S | N | C3 | H9 | 36.2° | 6.6° |
| S | N | C3 | H8 | 83.3° | 113.8° |
| O | S | C2 | O1 | 129.9° | 136.8° |
| O | S | N | C3 | 156.9° | 15.1° |
| O | S | C2 | H5 | 65.0° | 51.7° |
| O | S | C2 | H7 | 175.0° | 171.6° |
| O | S | C2 | H6 | 55.1° | 68.4° |
| C2 | S | N | C3 | 40.8° | 100.9° |
| S | C2 | H5 | H7 | 120.0° | 120.0° |
| S | C2 | H5 | H6 | 120.0° | 120.0° |
| S | C2 | H7 | H6 | 120.0° | 120.0° |
| O1 | S | N | C3 | 75.0° | 143.0° |
| O1 | S | C2 | H5 | 65.0° | 171.6° |
| O1 | S | C2 | H7 | 55.0° | 51.6° |
| O1 | S | C2 | H6 | 175.0° | 68.4° |
| N | C3 | C4 | H9 | 120.2° | 119.8° |
| N | C3 | C4 | H8 | 120.2° | 119.7° |
| N | C3 | C4 | C5 | 56.9° | 54.7° |
| C3 | N | C1 | C6 | 44.7° | 53.6° |
| N | C3 | C4 | H11 | 63.2° | 65.3° |
| N | C3 | C4 | H10 | 177.1° | 174.6° |
| C3 | N | C1 | H | 160.6° | 66.4° |
| N | C3 | H9 | H8 | 119.3° | 120.3° |
| C3 | C4 | C5 | H11 | 120.1° | 120.0° |
| C3 | C4 | C5 | H10 | 120.2° | 119.9° |
| C3 | C4 | C5 | C6 | 61.2° | 61.4° |
| C3 | C4 | H11 | H10 | 119.6° | 120.1° |
| C3 | C4 | C5 | H13 | 178.6° | 58.6° |
| C3 | C4 | C5 | H12 | 59.1° | 178.6° |
| C4 | C3 | H9 | H8 | 119.4° | 120.4° |
| C4 | C5 | C6 | H13 | 120.2° | 120.1° |
| C4 | C5 | C6 | H12 | 120.3° | 120.0° |
| C4 | C5 | C6 | C1 | 54.6° | 61.4° |
| C4 | C5 | C6 | C7 | 177.9° | 58.6° |
| C5 | C4 | H11 | H10 | 119.6° | 120.1° |
| C4 | C5 | H13 | H12 | 119.2° | 120.0° |
| C4 | C5 | C6 | H1 | 63.9° | 178.6° |
| C5 | C4 | C3 | H9 | 177.1° | 174.4° |
| C5 | C4 | C3 | H8 | 63.3° | 65.1° |
| C5 | C6 | C1 | C7 | 121.7° | 119.9° |
| C5 | C6 | C1 | H1 | 118.6° | 120.0° |
| C5 | C6 | C7 | H1 | 118.1° | 120.0° |
| C5 | C6 | C7 | N1 | 149.5° | 94.1° |
| C5 | C6 | C7 | O2 | 30.9° | 85.8° |
| C6 | C5 | C4 | H11 | 59.0° | 58.5° |
| C6 | C5 | C4 | H10 | 178.7° | 178.7° |
| C6 | C5 | H13 | H12 | 119.2° | 119.9° |
| C5 | C6 | C1 | H | 161.9° | 65.3° |
| C1 | C6 | C7 | H1 | 119.6° | 120.2° |
| C1 | C6 | C7 | N1 | 88.1° | 146.1° |
| C1 | C6 | C7 | O2 | 91.4° | 34.0° |
| C1 | C6 | C5 | H13 | 174.8° | 58.7° |
| C1 | C6 | C5 | H12 | 65.7° | 178.6° |
| C6 | C1 | C | H3 | 50.7° | 168.9° |
| C6 | C1 | C | H4 | 69.4° | 71.1° |
| C6 | C1 | C | H2 | 170.7° | 49.0° |
| C6 | C7 | N1 | O2 | 179.6° | 180.0° |
| C6 | C7 | N1 | C8 | 156.1° | 174.7° |
| C6 | C7 | N1 | C11 | 25.8° | 5.7° |
| C7 | C6 | C5 | H13 | 61.9° | 178.6° |
| C7 | C6 | C5 | H12 | 57.6° | 61.4° |
| C7 | C6 | C1 | H | 76.4° | 174.8° |
| C7 | N1 | C8 | C11 | 178.4° | 179.7° |
| C7 | N1 | C8 | C9 | 178.8° | 179.0° |
| C7 | N1 | C11 | C10 | 158.5° | 156.0° |
| N1 | C7 | C6 | H1 | 31.4° | 25.9° |
| C7 | N1 | C8 | H15 | 62.1° | 59.6° |
| C7 | N1 | C8 | H14 | 59.7° | 61.6° |
| C7 | N1 | C11 | H21 | 82.5° | 85.2° |
| C7 | N1 | C11 | H20 | 39.5° | 37.2° |
| N1 | C8 | C9 | H15 | 119.2° | 119.4° |
| N1 | C8 | C9 | H14 | 119.1° | 119.4° |
| N1 | C8 | C9 | C10 | 20.8° | 22.0° |
| C8 | N1 | C11 | C10 | 19.8° | 24.4° |
| C8 | N1 | C7 | O2 | 24.4° | 5.3° |
| N1 | C8 | H15 | H14 | 122.5° | 121.1° |
| C8 | N1 | C11 | H21 | 99.2° | 94.5° |
| C8 | N1 | C11 | H20 | 138.8° | 143.2° |
| N1 | C8 | C9 | H17 | 98.6° | 140.5° |
| N1 | C8 | C9 | H16 | 140.2° | 96.2° |
| C8 | C9 | C10 | H17 | 119.4° | 118.4° |
| C8 | C9 | C10 | H16 | 119.4° | 118.3° |
| C8 | C9 | C10 | C11 | 33.1° | 35.5° |
| C9 | C8 | N1 | C11 | 0.4° | 1.3° |
| C9 | C8 | H15 | H14 | 122.5° | 121.1° |
| C8 | C9 | C10 | H19 | 152.2° | 153.5° |
| C8 | C9 | C10 | H18 | 86.1° | 82.6° |
| C8 | C9 | H17 | H16 | 121.8° | 123.2° |
| C9 | C10 | C11 | H19 | 119.1° | 118.0° |
| C9 | C10 | C11 | H18 | 119.2° | 118.2° |
| C9 | C10 | C11 | N1 | 32.1° | 37.1° |
| C10 | C9 | C8 | H15 | 140.0° | 97.4° |
| C10 | C9 | C8 | H14 | 98.3° | 141.4° |
| C9 | C10 | H19 | H18 | 122.5° | 124.0° |
| C9 | C10 | C11 | H21 | 87.0° | 81.8° |
| C9 | C10 | C11 | H20 | 151.1° | 155.8° |
| C10 | C9 | H17 | H16 | 121.8° | 123.2° |
| C10 | C11 | N1 | H21 | 119.1° | 118.8° |
| C10 | C11 | N1 | H20 | 119.0° | 118.8° |
| C11 | C10 | H19 | H18 | 122.5° | 123.8° |
| C10 | C11 | H21 | H20 | 122.8° | 122.3° |
| C11 | C10 | C9 | H17 | 86.3° | 153.9° |
| C11 | C10 | C9 | H16 | 152.4° | 82.9° |
| C11 | N1 | C7 | O2 | 153.8° | 174.3° |
| C11 | N1 | C8 | H15 | 119.5° | 120.7° |
| C11 | N1 | C8 | H14 | 118.7° | 118.1° |
| N1 | C11 | C10 | H19 | 151.2° | 155.1° |
| N1 | C11 | C10 | H18 | 87.1° | 81.1° |
| N1 | C11 | H21 | H20 | 122.8° | 122.3° |
| O2 | C7 | C6 | H1 | 149.0° | 154.2° |
| H11 | C4 | C5 | H13 | 61.3° | 178.5° |
| H11 | C4 | C5 | H12 | 179.2° | 61.4° |
| H11 | C4 | C3 | H9 | 57.0° | 54.4° |
| H11 | C4 | C3 | H8 | 176.6° | 174.9° |
| H10 | C4 | C5 | H13 | 58.4° | 61.3° |
| H10 | C4 | C5 | H12 | 61.1° | 58.7° |
| H10 | C4 | C3 | H9 | 62.7° | 65.7° |
| H10 | C4 | C3 | H8 | 56.9° | 54.8° |
| H13 | C5 | C6 | H1 | 56.3° | 61.3° |
| H12 | C5 | C6 | H1 | 175.8° | 58.6° |
| H1 | C6 | C1 | H | 43.3° | 54.7° |
| H15 | C8 | C9 | H17 | 20.6° | 21.1° |
| H15 | C8 | C9 | H16 | 100.6° | 144.4° |
| H14 | C8 | C9 | H17 | 142.3° | 100.1° |
| H14 | C8 | C9 | H16 | 21.1° | 23.2° |
| H19 | C10 | C11 | H21 | 32.2° | 36.2° |
| H19 | C10 | C11 | H20 | 89.8° | 86.1° |
| H19 | C10 | C9 | H17 | 32.9° | 88.1° |
| H19 | C10 | C9 | H16 | 88.4° | 35.2° |
| H18 | C10 | C11 | H21 | 153.9° | 160.0° |
| H18 | C10 | C11 | H20 | 31.9° | 37.6° |
| H18 | C10 | C9 | H17 | 154.6° | 35.8° |
| H18 | C10 | C9 | H16 | 33.3° | 159.1° |
| H3 | C | H4 | H2 | 120.0° | 119.9° |
| H3 | C | C1 | H | 64.6° | 70.8° |
| H4 | C | C1 | H | 175.3° | 49.3° |
| H2 | C | C1 | H | 55.3° | 169.3° |
| H5 | C2 | H7 | H6 | 120.0° | 120.0° |
