A1B27
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.79Å | |
| S | C1 | sing | 1.81Å | 1.80Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C2 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| O | C5 | doub | 1.21Å | 1.21Å | |
| C5 | N | sing | 1.35Å | 1.35Å | |
| N | C6 | sing | 1.47Å | 1.47Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| N1 | C10 | sing | 1.35Å | 1.33Å | |
| C10 | O1 | doub | 1.21Å | 1.23Å | |
| C11 | C9 | sing | 1.53Å | 1.53Å | |
| N | C11 | sing | 1.47Å | 1.47Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å | |
| N1 | H16 | sing | 0.97Å | 1.00Å | |
| C4 | H1 | 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 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | S | C1 | 101.1° | 103.0° |
| S | C | H4 | 109.5° | 109.5° |
| S | C | H3 | 109.5° | 109.5° |
| S | C | H5 | 109.5° | 109.5° |
| S | C1 | C2 | 116.7° | 109.5° |
| S | C1 | H7 | 107.6° | 109.5° |
| S | C1 | H6 | 107.6° | 109.5° |
| C1 | C2 | C3 | 118.6° | 117.5° |
| C1 | C2 | C4 | 124.6° | 117.5° |
| C1 | C2 | H | 114.1° | 115.6° |
| C2 | C1 | H7 | 107.7° | 109.4° |
| C2 | C1 | H6 | 107.6° | 109.5° |
| C2 | C3 | C4 | 60.6° | 60.0° |
| C3 | C2 | C4 | 60.2° | 60.0° |
| C2 | C3 | H9 | 119.9° | 117.5° |
| C2 | C3 | H8 | 119.9° | 117.5° |
| C3 | C2 | H | 114.6° | 117.5° |
| C3 | C4 | C2 | 59.2° | 60.0° |
| C3 | C4 | C5 | 118.0° | 117.5° |
| C3 | C4 | H1 | 116.1° | 117.5° |
| C4 | C3 | H9 | 119.9° | 117.5° |
| C4 | C3 | H8 | 119.9° | 117.5° |
| C2 | C4 | C5 | 119.9° | 117.5° |
| C2 | C4 | H1 | 116.0° | 117.5° |
| C4 | C2 | H | 114.2° | 117.4° |
| C4 | C5 | O | 121.0° | 119.9° |
| C4 | C5 | N | 117.6° | 120.0° |
| C5 | C4 | H1 | 115.8° | 115.5° |
| O | C5 | N | 121.0° | 120.0° |
| C5 | N | C6 | 123.2° | 120.6° |
| C5 | N | C11 | 120.9° | 120.6° |
| N | C6 | C7 | 111.9° | 108.8° |
| C6 | N | C11 | 115.8° | 118.8° |
| N | C6 | H10 | 108.9° | 109.5° |
| N | C6 | H11 | 108.9° | 109.7° |
| C6 | C7 | C8 | 109.8° | 109.3° |
| C7 | C6 | H10 | 108.9° | 109.6° |
| C7 | C6 | H11 | 108.9° | 109.6° |
| C6 | C7 | H12 | 109.4° | 109.5° |
| C6 | C7 | H13 | 109.4° | 109.5° |
| C7 | C8 | C9 | 110.4° | 109.5° |
| C8 | C7 | H12 | 109.4° | 109.5° |
| C8 | C7 | H13 | 109.4° | 109.5° |
| C7 | C8 | H14 | 109.2° | 109.4° |
| C7 | C8 | H15 | 109.2° | 109.5° |
| C8 | C9 | C10 | 110.9° | 109.5° |
| C8 | C9 | C11 | 110.1° | 109.3° |
| C9 | C8 | H14 | 109.3° | 109.5° |
| C9 | C8 | H15 | 109.2° | 109.5° |
| C8 | C9 | H2 | 107.3° | 109.5° |
| C9 | C10 | N1 | 116.0° | 120.0° |
| C9 | C10 | O1 | 120.8° | 120.0° |
| C10 | C9 | C11 | 113.5° | 109.5° |
| C10 | C9 | H2 | 107.4° | 109.5° |
| N1 | C10 | O1 | 123.2° | 120.0° |
| C10 | N1 | H17 | 120.0° | 120.0° |
| C10 | N1 | H16 | 120.0° | 120.0° |
| C9 | C11 | N | 110.8° | 108.8° |
| C11 | C9 | H2 | 107.3° | 109.5° |
| C9 | C11 | H18 | 109.2° | 109.6° |
| C9 | C11 | H19 | 109.1° | 109.6° |
| N | C11 | H18 | 109.1° | 109.5° |
| N | C11 | H19 | 109.1° | 109.7° |
| H17 | N1 | H16 | 120.0° | 120.1° |
| H10 | C6 | H11 | 109.5° | 109.6° |
| H12 | C7 | H13 | 109.5° | 109.5° |
| H14 | C8 | H15 | 109.5° | 109.5° |
| H18 | C11 | H19 | 109.5° | 109.6° |
| H9 | C3 | H8 | 109.5° | 115.5° |
| H7 | C1 | H6 | 109.4° | 109.4° |
| H4 | C | H3 | 109.4° | 109.4° |
| H4 | C | H5 | 109.4° | 109.4° |
| H3 | C | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | C2 | 170.8° | 180.0° |
| C | S | C1 | H7 | 49.7° | 60.1° |
| C | S | C1 | H6 | 68.2° | 60.0° |
| S | C | H4 | H3 | 120.0° | 120.0° |
| S | C | H4 | H5 | 120.0° | 120.0° |
| S | C | H3 | H5 | 120.0° | 120.1° |
| S | C1 | C2 | H7 | 121.0° | 120.0° |
| S | C1 | C2 | H6 | 121.1° | 120.1° |
| S | C1 | C2 | C3 | 150.2° | 116.4° |
| S | C1 | C2 | C4 | 78.4° | 175.0° |
| S | C1 | C2 | H | 70.2° | 29.4° |
| S | C1 | H7 | H6 | 116.7° | 120.1° |
| C1 | S | C | H4 | 180.0° | 60.0° |
| C1 | S | C | H3 | 60.0° | 59.9° |
| C1 | S | C | H5 | 60.0° | 180.0° |
| C1 | C2 | C3 | C4 | 115.6° | 107.5° |
| C1 | C2 | C3 | H | 139.4° | 145.1° |
| C1 | C2 | C4 | H | 148.6° | 144.9° |
| C1 | C2 | C4 | C5 | 0.8° | 0.0° |
| C1 | C2 | C4 | H1 | 147.9° | 145.0° |
| C1 | C2 | C3 | H9 | 6.0° | 145.0° |
| C1 | C2 | C3 | H8 | 134.7° | 0.0° |
| C2 | C1 | H7 | H6 | 116.7° | 120.0° |
| C2 | C3 | C4 | H9 | 109.7° | 107.5° |
| C2 | C3 | C4 | H8 | 109.6° | 107.5° |
| C3 | C2 | C4 | H | 105.5° | 107.5° |
| C3 | C2 | C4 | C5 | 106.7° | 107.5° |
| C3 | C2 | C4 | H1 | 106.3° | 107.5° |
| C2 | C3 | H9 | H8 | 144.4° | 145.7° |
| C3 | C2 | C1 | H7 | 29.1° | 3.6° |
| C3 | C2 | C1 | H6 | 88.8° | 123.5° |
| C3 | C4 | C5 | H1 | 144.2° | 145.6° |
| C3 | C4 | C5 | O | 1.2° | 68.8° |
| C3 | C4 | C5 | N | 172.1° | 111.2° |
| C4 | C3 | H9 | H8 | 144.4° | 145.6° |
| C2 | C4 | C5 | H1 | 147.1° | 145.7° |
| C2 | C4 | C5 | O | 67.5° | 0.1° |
| C2 | C4 | C5 | N | 119.2° | 179.9° |
| C4 | C2 | C1 | H7 | 42.6° | 65.0° |
| C4 | C2 | C1 | H6 | 160.5° | 54.9° |
| C4 | C5 | O | N | 173.1° | 180.0° |
| C4 | C5 | N | C6 | 21.2° | 0.0° |
| C4 | C5 | N | C11 | 153.9° | 180.0° |
| C5 | C4 | C3 | H9 | 0.2° | 145.0° |
| C5 | C4 | C3 | H8 | 140.5° | 0.0° |
| C5 | C4 | C2 | H | 147.8° | 145.0° |
| O | C5 | N | C6 | 165.5° | 180.0° |
| O | C5 | N | C11 | 19.4° | 0.1° |
| O | C5 | C4 | H1 | 145.4° | 145.6° |
| C5 | N | C6 | C11 | 175.3° | 179.9° |
| C5 | N | C6 | C7 | 132.0° | 126.4° |
| C5 | N | C11 | C9 | 132.3° | 126.4° |
| N | C5 | C4 | H1 | 27.9° | 34.4° |
| C5 | N | C6 | H10 | 107.7° | 6.5° |
| C5 | N | C6 | H11 | 11.6° | 113.8° |
| C5 | N | C11 | H18 | 107.5° | 113.9° |
| C5 | N | C11 | H19 | 12.2° | 6.5° |
| N | C6 | C7 | H10 | 120.4° | 119.8° |
| N | C6 | C7 | H11 | 120.4° | 119.9° |
| N | C6 | C7 | C8 | 53.9° | 54.6° |
| C6 | N | C11 | C9 | 52.3° | 53.5° |
| N | C6 | H10 | H11 | 118.9° | 120.3° |
| N | C6 | C7 | H12 | 173.9° | 174.6° |
| N | C6 | C7 | H13 | 66.2° | 65.3° |
| C6 | N | C11 | H18 | 68.0° | 66.2° |
| C6 | N | C11 | H19 | 172.4° | 173.4° |
| C6 | C7 | C8 | H12 | 120.1° | 120.0° |
| C6 | C7 | C8 | H13 | 120.0° | 119.9° |
| C6 | C7 | C8 | C9 | 57.6° | 61.3° |
| C7 | C6 | N | C11 | 52.8° | 53.6° |
| C7 | C6 | H10 | H11 | 118.9° | 120.3° |
| C6 | C7 | H12 | H13 | 119.8° | 120.1° |
| C6 | C7 | C8 | H14 | 62.6° | 58.7° |
| C6 | C7 | C8 | H15 | 177.7° | 178.6° |
| C7 | C8 | C9 | H14 | 120.1° | 120.0° |
| C7 | C8 | C9 | H15 | 120.1° | 120.0° |
| C7 | C8 | C9 | C10 | 175.7° | 178.7° |
| C7 | C8 | C9 | C11 | 57.8° | 61.4° |
| C8 | C7 | C6 | H10 | 66.5° | 174.4° |
| C8 | C7 | C6 | H11 | 174.2° | 65.3° |
| C8 | C7 | H12 | H13 | 119.8° | 120.1° |
| C7 | C8 | H14 | H15 | 119.6° | 120.0° |
| C7 | C8 | C9 | H2 | 58.6° | 58.7° |
| C8 | C9 | C10 | C11 | 124.6° | 119.9° |
| C8 | C9 | C10 | H2 | 117.0° | 120.0° |
| C8 | C9 | C10 | N1 | 97.8° | 60.0° |
| C8 | C9 | C10 | O1 | 82.5° | 120.0° |
| C8 | C9 | C11 | H2 | 116.4° | 120.0° |
| C8 | C9 | C11 | N | 53.7° | 54.6° |
| C9 | C8 | C7 | H12 | 177.6° | 178.7° |
| C9 | C8 | C7 | H13 | 62.5° | 58.6° |
| C9 | C8 | H14 | H15 | 119.6° | 120.0° |
| C8 | C9 | C11 | H18 | 66.5° | 65.1° |
| C8 | C9 | C11 | H19 | 173.9° | 174.6° |
| C9 | C10 | N1 | O1 | 179.7° | 180.0° |
| C10 | C9 | C11 | H2 | 118.5° | 120.1° |
| C10 | C9 | C11 | N | 178.8° | 174.5° |
| C9 | C10 | N1 | H17 | 179.7° | 180.0° |
| C9 | C10 | N1 | H16 | 0.3° | 0.3° |
| C10 | C9 | C8 | H14 | 64.2° | 61.3° |
| C10 | C9 | C8 | H15 | 55.5° | 58.7° |
| C10 | C9 | C11 | H18 | 58.6° | 54.8° |
| C10 | C9 | C11 | H19 | 61.0° | 65.5° |
| N1 | C10 | C9 | C11 | 137.6° | 179.8° |
| C10 | N1 | H17 | H16 | 180.0° | 179.8° |
| N1 | C10 | C9 | H2 | 19.1° | 60.1° |
| O1 | C10 | C9 | C11 | 42.1° | 0.2° |
| O1 | C10 | N1 | H17 | 0.0° | 0.0° |
| O1 | C10 | N1 | H16 | 180.0° | 179.8° |
| O1 | C10 | C9 | H2 | 160.6° | 119.9° |
| C9 | C11 | N | H18 | 120.2° | 119.7° |
| C9 | C11 | N | H19 | 120.2° | 119.9° |
| C11 | C9 | C8 | H14 | 62.4° | 58.6° |
| C11 | C9 | C8 | H15 | 177.9° | 178.6° |
| C9 | C11 | H18 | H19 | 119.4° | 120.3° |
| C11 | N | C6 | H10 | 67.6° | 173.4° |
| C11 | N | C6 | H11 | 173.1° | 66.3° |
| N | C11 | C9 | H2 | 62.7° | 65.4° |
| N | C11 | H18 | H19 | 119.4° | 120.4° |
| H1 | C4 | C3 | H9 | 144.3° | 0.0° |
| H1 | C4 | C3 | H8 | 3.6° | 145.0° |
| H1 | C4 | C2 | H | 0.7° | 0.0° |
| H10 | C6 | C7 | H12 | 53.6° | 65.6° |
| H10 | C6 | C7 | H13 | 173.5° | 54.5° |
| H11 | C6 | C7 | H12 | 65.7° | 54.7° |
| H11 | C6 | C7 | H13 | 54.2° | 174.8° |
| H12 | C7 | C8 | H14 | 57.5° | 61.3° |
| H12 | C7 | C8 | H15 | 62.2° | 58.7° |
| H13 | C7 | C8 | H14 | 177.4° | 178.6° |
| H13 | C7 | C8 | H15 | 57.7° | 61.4° |
| H14 | C8 | C9 | H2 | 178.8° | 178.7° |
| H15 | C8 | C9 | H2 | 61.5° | 61.4° |
| H2 | C9 | C11 | H18 | 177.1° | 174.9° |
| H2 | C9 | C11 | H19 | 57.5° | 54.6° |
| H9 | C3 | C2 | H | 145.4° | 0.1° |
| H8 | C3 | C2 | H | 4.7° | 145.1° |
| H | C2 | C1 | H7 | 168.7° | 149.4° |
| H | C2 | C1 | H6 | 50.8° | 90.7° |
| H4 | C | H3 | H5 | 120.0° | 119.9° |
