A1B2S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.70Å | |
| S | C1 | sing | 1.81Å | 1.81Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| O | C4 | doub | 1.21Å | 1.21Å | |
| C4 | N | sing | 1.35Å | 1.35Å | |
| N | C5 | sing | 1.47Å | 1.46Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| N1 | C9 | sing | 1.35Å | 1.33Å | |
| C9 | O1 | doub | 1.21Å | 1.23Å | |
| C10 | C8 | sing | 1.53Å | 1.52Å | |
| N | C10 | sing | 1.47Å | 1.46Å | |
| C2 | C11 | sing | 1.53Å | 1.50Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | C2 | sing | 1.53Å | 1.50Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | S | C1 | 103.5° | 103.0° |
| S | C | H3 | 109.5° | 109.5° |
| S | C | H1 | 109.5° | 109.4° |
| S | C | H2 | 109.5° | 109.4° |
| S | C1 | C2 | 99.7° | 109.5° |
| S | C1 | H5 | 111.9° | 109.5° |
| S | C1 | H4 | 111.9° | 109.5° |
| C1 | C2 | C3 | 121.4° | 115.6° |
| C1 | C2 | C11 | 118.1° | 117.5° |
| C1 | C2 | C12 | 101.5° | 117.5° |
| C2 | C1 | H5 | 111.9° | 109.4° |
| C2 | C1 | H4 | 111.9° | 109.5° |
| C2 | C3 | C4 | 115.3° | 109.4° |
| C3 | C2 | C11 | 117.0° | 117.5° |
| C3 | C2 | C12 | 121.8° | 117.5° |
| C2 | C3 | H6 | 108.0° | 109.5° |
| C2 | C3 | H7 | 108.0° | 109.4° |
| C3 | C4 | O | 117.4° | 120.1° |
| C3 | C4 | N | 118.8° | 119.9° |
| C4 | C3 | H6 | 108.0° | 109.5° |
| C4 | C3 | H7 | 108.0° | 109.5° |
| O | C4 | N | 123.4° | 120.0° |
| C4 | N | C5 | 124.1° | 120.6° |
| C4 | N | C10 | 121.4° | 120.6° |
| N | C5 | C6 | 109.6° | 108.8° |
| C5 | N | C10 | 114.1° | 118.8° |
| N | C5 | H8 | 109.4° | 109.6° |
| N | C5 | H9 | 109.4° | 109.7° |
| C5 | C6 | C7 | 112.0° | 109.3° |
| C6 | C5 | H8 | 109.4° | 109.6° |
| C6 | C5 | H9 | 109.4° | 109.6° |
| C5 | C6 | H10 | 108.8° | 109.5° |
| C5 | C6 | H11 | 108.8° | 109.5° |
| C6 | C7 | C8 | 113.7° | 109.5° |
| C7 | C6 | H10 | 108.9° | 109.5° |
| C7 | C6 | H11 | 108.9° | 109.5° |
| C6 | C7 | H12 | 108.4° | 109.5° |
| C6 | C7 | H13 | 108.4° | 109.5° |
| C7 | C8 | C9 | 112.2° | 109.5° |
| C7 | C8 | C10 | 102.7° | 109.3° |
| C8 | C7 | H12 | 108.4° | 109.4° |
| C8 | C7 | H13 | 108.4° | 109.5° |
| C7 | C8 | H | 107.9° | 109.5° |
| C8 | C9 | N1 | 114.3° | 120.0° |
| C8 | C9 | O1 | 122.0° | 120.0° |
| C9 | C8 | C10 | 117.3° | 109.5° |
| C9 | C8 | H | 108.1° | 109.5° |
| N1 | C9 | O1 | 123.7° | 120.0° |
| C9 | N1 | H15 | 120.0° | 120.1° |
| C9 | N1 | H14 | 120.0° | 120.0° |
| C8 | C10 | N | 108.9° | 108.8° |
| C10 | C8 | H | 108.2° | 109.5° |
| C8 | C10 | H16 | 109.6° | 109.6° |
| C8 | C10 | H17 | 109.6° | 109.6° |
| N | C10 | H16 | 109.6° | 109.5° |
| N | C10 | H17 | 109.6° | 109.7° |
| C2 | C11 | C12 | 59.6° | 60.0° |
| C11 | C2 | C12 | 60.8° | 60.0° |
| C2 | C11 | H18 | 120.1° | 117.5° |
| C2 | C11 | H19 | 120.1° | 117.5° |
| C11 | C12 | C2 | 59.6° | 60.0° |
| C11 | C12 | H20 | 120.1° | 117.5° |
| C11 | C12 | H21 | 120.1° | 117.5° |
| C12 | C11 | H18 | 120.0° | 117.5° |
| C12 | C11 | H19 | 120.1° | 117.5° |
| C2 | C12 | H20 | 120.1° | 117.5° |
| C2 | C12 | H21 | 120.1° | 117.5° |
| H15 | N1 | H14 | 120.0° | 120.0° |
| H8 | C5 | H9 | 109.5° | 109.5° |
| H10 | C6 | H11 | 109.5° | 109.5° |
| H12 | C7 | H13 | 109.5° | 109.4° |
| H16 | C10 | H17 | 109.5° | 109.6° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H20 | C12 | H21 | 109.5° | 115.6° |
| H18 | C11 | H19 | 109.5° | 115.5° |
| H5 | C1 | H4 | 109.5° | 109.5° |
| H3 | C | H1 | 109.5° | 109.5° |
| H3 | C | H2 | 109.4° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | C2 | 172.5° | 180.0° |
| C | S | C1 | H5 | 54.1° | 60.1° |
| C | S | C1 | H4 | 69.1° | 60.0° |
| S | C | H3 | H1 | 120.0° | 119.9° |
| S | C | H3 | H2 | 120.0° | 120.0° |
| S | C | H1 | H2 | 120.0° | 120.0° |
| S | C1 | C2 | H5 | 118.4° | 120.0° |
| S | C1 | C2 | H4 | 118.4° | 120.0° |
| S | C1 | C2 | C3 | 68.7° | 65.6° |
| S | C1 | C2 | C11 | 89.4° | 148.7° |
| S | C1 | C2 | C12 | 152.4° | 80.1° |
| S | C1 | H5 | H4 | 124.6° | 120.0° |
| C1 | S | C | H3 | 180.0° | 180.0° |
| C1 | S | C | H1 | 60.0° | 60.0° |
| C1 | S | C | H2 | 60.0° | 60.0° |
| C1 | C2 | C3 | C11 | 158.3° | 145.7° |
| C1 | C2 | C3 | C12 | 130.8° | 145.7° |
| C1 | C2 | C3 | C4 | 61.5° | 80.3° |
| C1 | C2 | C11 | C12 | 87.8° | 107.5° |
| C1 | C2 | C3 | H6 | 59.4° | 39.7° |
| C1 | C2 | C3 | H7 | 177.7° | 159.7° |
| C1 | C2 | C12 | H20 | 134.8° | 0.0° |
| C1 | C2 | C12 | H21 | 6.5° | 145.0° |
| C1 | C2 | C11 | H18 | 162.9° | 145.0° |
| C1 | C2 | C11 | H19 | 21.6° | 0.0° |
| C2 | C1 | H5 | H4 | 124.6° | 120.0° |
| C2 | C3 | C4 | H6 | 120.9° | 120.0° |
| C2 | C3 | C4 | H7 | 120.8° | 119.9° |
| C2 | C3 | C4 | O | 7.0° | 1.1° |
| C2 | C3 | C4 | N | 166.1° | 178.9° |
| C3 | C2 | C11 | C12 | 113.2° | 107.5° |
| C2 | C3 | H6 | H7 | 117.3° | 120.0° |
| C3 | C2 | C12 | H20 | 3.9° | 145.0° |
| C3 | C2 | C12 | H21 | 145.2° | 0.0° |
| C3 | C2 | C11 | H18 | 3.8° | 0.0° |
| C3 | C2 | C11 | H19 | 137.5° | 145.0° |
| C3 | C2 | C1 | H5 | 172.9° | 174.4° |
| C3 | C2 | C1 | H4 | 49.7° | 54.4° |
| C3 | C4 | O | N | 172.8° | 180.0° |
| C3 | C4 | N | C5 | 18.4° | 0.0° |
| C3 | C4 | N | C10 | 153.6° | 180.0° |
| C4 | C3 | C2 | C11 | 140.2° | 65.4° |
| C4 | C3 | C2 | C12 | 69.3° | 134.0° |
| C4 | C3 | H6 | H7 | 117.3° | 120.1° |
| O | C4 | N | C5 | 169.0° | 180.0° |
| O | C4 | N | C10 | 19.1° | 0.0° |
| O | C4 | C3 | H6 | 113.9° | 118.9° |
| O | C4 | C3 | H7 | 127.8° | 121.0° |
| C4 | N | C5 | C10 | 172.5° | 180.0° |
| C4 | N | C5 | C6 | 117.7° | 126.4° |
| C4 | N | C10 | C8 | 105.3° | 126.4° |
| C4 | N | C5 | H8 | 122.3° | 6.6° |
| C4 | N | C5 | H9 | 2.3° | 113.7° |
| C4 | N | C10 | H16 | 134.8° | 113.9° |
| C4 | N | C10 | H17 | 14.6° | 6.5° |
| N | C4 | C3 | H6 | 73.0° | 61.1° |
| N | C4 | C3 | H7 | 45.3° | 59.0° |
| N | C5 | C6 | H8 | 120.0° | 119.8° |
| N | C5 | C6 | H9 | 120.0° | 119.9° |
| N | C5 | C6 | C7 | 46.0° | 54.6° |
| C5 | N | C10 | C8 | 67.4° | 53.6° |
| N | C5 | H8 | H9 | 119.9° | 120.4° |
| N | C5 | C6 | H10 | 166.4° | 174.5° |
| N | C5 | C6 | H11 | 74.4° | 65.3° |
| C5 | N | C10 | H16 | 52.5° | 66.2° |
| C5 | N | C10 | H17 | 172.7° | 173.4° |
| C5 | C6 | C7 | H10 | 120.4° | 119.9° |
| C5 | C6 | C7 | H11 | 120.3° | 120.0° |
| C5 | C6 | C7 | C8 | 52.5° | 61.3° |
| C6 | C5 | N | C10 | 54.8° | 53.6° |
| C6 | C5 | H8 | H9 | 120.0° | 120.3° |
| C5 | C6 | H10 | H11 | 118.8° | 120.1° |
| C5 | C6 | C7 | H12 | 68.1° | 58.7° |
| C5 | C6 | C7 | H13 | 173.2° | 178.6° |
| C6 | C7 | C8 | H12 | 120.6° | 120.0° |
| C6 | C7 | C8 | H13 | 120.6° | 120.1° |
| C6 | C7 | C8 | C9 | 173.4° | 178.7° |
| C6 | C7 | C8 | C10 | 59.7° | 61.4° |
| C7 | C6 | C5 | H8 | 74.0° | 174.5° |
| C7 | C6 | C5 | H9 | 166.0° | 65.3° |
| C7 | C6 | H10 | H11 | 118.9° | 120.1° |
| C6 | C7 | H12 | H13 | 118.1° | 120.0° |
| C6 | C7 | C8 | H | 54.4° | 58.6° |
| C7 | C8 | C9 | C10 | 118.5° | 119.9° |
| C7 | C8 | C9 | H | 118.9° | 120.0° |
| C7 | C8 | C9 | N1 | 108.5° | 60.0° |
| C7 | C8 | C9 | O1 | 74.9° | 120.0° |
| C7 | C8 | C10 | H | 114.0° | 119.9° |
| C7 | C8 | C10 | N | 64.8° | 54.6° |
| C8 | C7 | C6 | H10 | 172.9° | 178.7° |
| C8 | C7 | C6 | H11 | 67.8° | 58.6° |
| C8 | C7 | H12 | H13 | 118.1° | 119.9° |
| C7 | C8 | C10 | H16 | 55.2° | 65.1° |
| C7 | C8 | C10 | H17 | 175.3° | 174.5° |
| C8 | C9 | N1 | O1 | 176.5° | 180.0° |
| C9 | C8 | C10 | H | 122.5° | 120.1° |
| C9 | C8 | C10 | N | 171.7° | 174.6° |
| C8 | C9 | N1 | H15 | 176.5° | 0.1° |
| C8 | C9 | N1 | H14 | 3.6° | 179.8° |
| C9 | C8 | C7 | H12 | 65.9° | 61.3° |
| C9 | C8 | C7 | H13 | 52.8° | 58.6° |
| C9 | C8 | C10 | H16 | 68.4° | 54.8° |
| C9 | C8 | C10 | H17 | 51.8° | 65.5° |
| N1 | C9 | C8 | C10 | 132.9° | 179.9° |
| C9 | N1 | H15 | H14 | 180.0° | 179.8° |
| N1 | C9 | C8 | H | 10.4° | 60.0° |
| O1 | C9 | C8 | C10 | 43.6° | 0.1° |
| O1 | C9 | N1 | H15 | 0.0° | 179.9° |
| O1 | C9 | N1 | H14 | 180.0° | 0.2° |
| O1 | C9 | C8 | H | 166.1° | 120.0° |
| C8 | C10 | N | H16 | 119.9° | 119.7° |
| C8 | C10 | N | H17 | 119.9° | 119.9° |
| C10 | C8 | C7 | H12 | 60.9° | 58.7° |
| C10 | C8 | C7 | H13 | 179.6° | 178.6° |
| C8 | C10 | H16 | H17 | 120.2° | 120.3° |
| C10 | N | C5 | H8 | 65.2° | 173.4° |
| C10 | N | C5 | H9 | 174.8° | 66.3° |
| N | C10 | C8 | H | 49.2° | 65.3° |
| N | C10 | H16 | H17 | 120.3° | 120.4° |
| C2 | C11 | C12 | H18 | 109.4° | 107.5° |
| C2 | C11 | C12 | H19 | 109.4° | 107.5° |
| C11 | C2 | C3 | H6 | 99.0° | 174.6° |
| C11 | C2 | C3 | H7 | 19.3° | 54.6° |
| C11 | C2 | C12 | H20 | 109.4° | 107.5° |
| C11 | C2 | C12 | H21 | 109.4° | 107.5° |
| C2 | C11 | H18 | H19 | 145.0° | 145.7° |
| C11 | C2 | C1 | H5 | 29.0° | 28.8° |
| C11 | C2 | C1 | H4 | 152.2° | 91.2° |
| C11 | C12 | H20 | H21 | 145.0° | 145.8° |
| C12 | C11 | H18 | H19 | 145.0° | 145.6° |
| C12 | C2 | C3 | H6 | 169.9° | 106.0° |
| C12 | C2 | C3 | H7 | 51.6° | 14.0° |
| C2 | C12 | H20 | H21 | 145.0° | 145.6° |
| C12 | C2 | C1 | H5 | 34.0° | 39.9° |
| C12 | C2 | C1 | H4 | 89.3° | 159.9° |
| H8 | C5 | C6 | H10 | 46.4° | 65.6° |
| H8 | C5 | C6 | H11 | 165.6° | 54.5° |
| H9 | C5 | C6 | H10 | 73.6° | 54.6° |
| H9 | C5 | C6 | H11 | 45.6° | 174.7° |
| H10 | C6 | C7 | H12 | 52.3° | 61.3° |
| H10 | C6 | C7 | H13 | 66.5° | 58.7° |
| H11 | C6 | C7 | H12 | 171.6° | 178.6° |
| H11 | C6 | C7 | H13 | 52.8° | 61.4° |
| H12 | C7 | C8 | H | 175.0° | 178.6° |
| H13 | C7 | C8 | H | 66.2° | 61.4° |
| H | C8 | C10 | H16 | 169.1° | 175.0° |
| H | C8 | C10 | H17 | 70.7° | 54.6° |
| H20 | C12 | C11 | H18 | 0.0° | 145.0° |
| H20 | C12 | C11 | H19 | 141.3° | 0.1° |
| H21 | C12 | C11 | H18 | 141.3° | 0.1° |
| H21 | C12 | C11 | H19 | 0.0° | 145.0° |
| H3 | C | H1 | H2 | 120.0° | 120.1° |
