A1AQF
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O | S | doub | 1.42Å | 1.44Å | |
O1 | S | doub | 1.42Å | 1.44Å | |
S | C | sing | 1.83Å | 1.74Å | |
C | C1 | sing | 1.54Å | 1.52Å | |
C1 | C2 | sing | 1.54Å | 1.54Å | |
C3 | C2 | sing | 1.55Å | 1.52Å | |
S | C3 | sing | 1.83Å | 1.78Å | |
C2 | C4 | sing | 1.47Å | 1.47Å | |
C4 | N | trip | 1.14Å | 1.14Å | |
C | H | sing | 1.09Å | 1.10Å | |
C | H1 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C1 | H3 | sing | 1.09Å | 1.10Å | |
C2 | H4 | sing | 1.09Å | 1.10Å | |
C3 | H6 | sing | 1.09Å | 1.10Å | |
C3 | H5 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O | S | O1 | 117.6° | 119.9° |
O | S | C | 110.8° | 109.4° |
O | S | C3 | 109.2° | 109.4° |
O1 | S | C | 109.9° | 109.3° |
O1 | S | C3 | 111.0° | 109.5° |
S | C | C1 | 105.6° | 105.1° |
C | S | C3 | 96.3° | 97.0° |
S | C | H | 110.5° | 110.3° |
S | C | H1 | 110.5° | 110.5° |
C | C1 | C2 | 108.7° | 108.7° |
C1 | C | H | 110.4° | 110.3° |
C1 | C | H1 | 110.4° | 110.3° |
C | C1 | H2 | 109.7° | 109.6° |
C | C1 | H3 | 109.7° | 109.6° |
C1 | C2 | C3 | 100.9° | 106.6° |
C1 | C2 | C4 | 111.6° | 110.1° |
C2 | C1 | H2 | 109.7° | 109.7° |
C2 | C1 | H3 | 109.6° | 109.6° |
C1 | C2 | H4 | 110.1° | 110.0° |
C2 | C3 | S | 104.1° | 102.6° |
C3 | C2 | C4 | 112.6° | 110.0° |
C3 | C2 | H4 | 110.3° | 110.0° |
C2 | C3 | H6 | 110.8° | 110.8° |
C2 | C3 | H5 | 110.8° | 110.8° |
S | C3 | H6 | 110.8° | 110.8° |
S | C3 | H5 | 110.8° | 110.9° |
C2 | C4 | N | 177.0° | 179.9° |
C4 | C2 | H4 | 111.0° | 110.0° |
H | C | H1 | 109.4° | 110.3° |
H2 | C1 | H3 | 109.5° | 109.6° |
H6 | C3 | H5 | 109.5° | 110.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O | S | O1 | C | 128.0° | 127.4° |
O | S | O1 | C3 | 126.7° | 127.5° |
O | S | C | C3 | 113.3° | 113.4° |
O | S | C | C1 | 113.0° | 111.3° |
O | S | C3 | C2 | 85.6° | 136.6° |
O | S | C | H | 127.6° | 7.6° |
O | S | C | H1 | 6.4° | 129.8° |
O | S | C3 | H6 | 155.3° | 105.1° |
O | S | C3 | H5 | 33.5° | 18.3° |
O1 | S | C | C3 | 115.0° | 113.5° |
O1 | S | C | C1 | 115.4° | 115.7° |
O1 | S | C3 | C2 | 143.2° | 90.3° |
O1 | S | C | H | 4.0° | 125.5° |
O1 | S | C | H1 | 125.2° | 3.3° |
O1 | S | C3 | H6 | 24.0° | 28.1° |
O1 | S | C3 | H5 | 97.7° | 151.4° |
S | C | C1 | H | 119.4° | 118.9° |
S | C | C1 | H1 | 119.4° | 119.1° |
S | C | C1 | C2 | 28.8° | 27.9° |
C | S | C3 | C2 | 29.0° | 23.2° |
S | C | H | H1 | 121.8° | 122.3° |
S | C | C1 | H2 | 91.1° | 147.8° |
S | C | C1 | H3 | 148.7° | 91.9° |
C | S | C3 | H6 | 90.1° | 141.5° |
C | S | C3 | H5 | 148.2° | 95.1° |
C | C1 | C2 | H2 | 119.9° | 119.9° |
C | C1 | C2 | H3 | 119.9° | 119.8° |
C | C1 | C2 | C3 | 49.4° | 47.1° |
C1 | C | S | C3 | 0.3° | 2.2° |
C | C1 | C2 | C4 | 70.4° | 166.5° |
C1 | C | H | H1 | 121.8° | 122.1° |
C | C1 | H2 | H3 | 120.3° | 120.3° |
C | C1 | C2 | H4 | 165.9° | 72.1° |
C1 | C2 | C3 | C4 | 119.1° | 119.4° |
C1 | C2 | C3 | H4 | 116.3° | 119.3° |
C1 | C2 | C3 | S | 46.9° | 42.4° |
C1 | C2 | C4 | H4 | 123.2° | 121.4° |
C1 | C2 | C4 | N | 67.6° | 53.3° |
C2 | C1 | C | H | 148.2° | 146.8° |
C2 | C1 | C | H1 | 90.6° | 91.2° |
C2 | C1 | H2 | H3 | 120.3° | 120.4° |
C1 | C2 | C3 | H6 | 72.2° | 160.7° |
C1 | C2 | C3 | H5 | 166.1° | 76.1° |
C2 | C3 | S | H6 | 119.1° | 118.3° |
C2 | C3 | S | H5 | 119.2° | 118.3° |
C3 | C2 | C4 | H4 | 124.2° | 121.4° |
C3 | C2 | C4 | N | 179.8° | 64.0° |
C3 | C2 | C1 | H2 | 70.5° | 167.0° |
C3 | C2 | C1 | H3 | 169.3° | 72.7° |
C2 | C3 | H6 | H5 | 122.5° | 123.3° |
S | C3 | C2 | C4 | 72.1° | 161.7° |
C3 | S | C | H | 119.1° | 121.0° |
C3 | S | C | H1 | 119.7° | 116.8° |
S | C3 | C2 | H4 | 163.3° | 76.9° |
S | C3 | H6 | H5 | 122.5° | 123.5° |
C4 | C2 | C1 | H2 | 169.7° | 73.7° |
C4 | C2 | C1 | H3 | 49.5° | 46.7° |
C4 | C2 | C3 | H6 | 168.8° | 80.0° |
C4 | C2 | C3 | H5 | 47.0° | 43.3° |
N | C4 | C2 | H4 | 55.5° | 174.7° |
H | C | C1 | H2 | 28.3° | 93.3° |
H | C | C1 | H3 | 91.9° | 27.0° |
H1 | C | C1 | H2 | 149.5° | 28.7° |
H1 | C | C1 | H3 | 29.3° | 149.0° |
H2 | C1 | C2 | H4 | 46.0° | 47.7° |
H3 | C1 | C2 | H4 | 74.3° | 168.1° |
H4 | C2 | C3 | H6 | 44.1° | 41.4° |
H4 | C2 | C3 | H5 | 77.6° | 164.7° |