LPA
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C2 | C1 | sing | 1.51Å | 1.54Å | |
C1 | O2 | doub | 1.21Å | 1.27Å | |
C1 | O1 | sing | 1.34Å | 1.28Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
C3 | C2 | sing | 1.53Å | 1.57Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C2 | H2A | sing | 1.09Å | 1.10Å | |
C4 | C3 | sing | 1.53Å | 1.53Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C3 | H3A | sing | 1.09Å | 1.10Å | |
C5 | C4 | sing | 1.53Å | 1.53Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C4 | H4A | sing | 1.09Å | 1.10Å | |
C6 | C5 | sing | 1.53Å | 1.52Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C5 | H5A | sing | 1.09Å | 1.10Å | |
C7 | C6 | sing | 1.53Å | 1.53Å | |
C6 | S6 | sing | 1.83Å | 1.76Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
S8 | S6 | sing | 2.07Å | 2.00Å | |
C8 | C7 | sing | 1.54Å | 1.54Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C7 | H7A | sing | 1.09Å | 1.10Å | |
C8 | S8 | sing | 1.84Å | 1.77Å | |
C8 | H8 | sing | 1.09Å | 1.10Å | |
C8 | H8A | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | O2 | 115.8° | 120.0° |
C2 | C1 | O1 | 121.0° | 120.0° |
C1 | C2 | C3 | 103.1° | 109.5° |
C1 | C2 | H2 | 111.7° | 109.5° |
C1 | C2 | H2A | 111.7° | 109.5° |
O2 | C1 | O1 | 123.2° | 120.0° |
C1 | O1 | HO1 | 109.5° | 117.0° |
C3 | C2 | H2 | 111.7° | 109.5° |
C3 | C2 | H2A | 111.6° | 109.5° |
C2 | C3 | C4 | 104.9° | 109.5° |
C2 | C3 | H3 | 111.0° | 109.4° |
C2 | C3 | H3A | 111.0° | 109.5° |
H2 | C2 | H2A | 107.2° | 109.4° |
C4 | C3 | H3 | 111.0° | 109.5° |
C4 | C3 | H3A | 111.0° | 109.5° |
C3 | C4 | C5 | 109.5° | 109.5° |
C3 | C4 | H4 | 109.5° | 109.5° |
C3 | C4 | H4A | 109.5° | 109.5° |
H3 | C3 | H3A | 107.9° | 109.5° |
C5 | C4 | H4 | 109.4° | 109.4° |
C5 | C4 | H4A | 109.5° | 109.5° |
C4 | C5 | C6 | 113.8° | 109.5° |
C4 | C5 | H5 | 108.0° | 109.5° |
C4 | C5 | H5A | 108.0° | 109.5° |
H4 | C4 | H4A | 109.5° | 109.5° |
C6 | C5 | H5 | 108.0° | 109.5° |
C6 | C5 | H5A | 108.0° | 109.5° |
C5 | C6 | C7 | 108.5° | 109.6° |
C5 | C6 | S6 | 110.4° | 109.6° |
C5 | C6 | H6 | 108.9° | 109.6° |
H5 | C5 | H5A | 110.9° | 109.4° |
C7 | C6 | S6 | 107.6° | 109.1° |
C7 | C6 | H6 | 111.7° | 109.4° |
C6 | C7 | C8 | 117.5° | 113.4° |
C6 | C7 | H7 | 106.9° | 108.8° |
C6 | C7 | H7A | 106.9° | 108.7° |
S6 | C6 | H6 | 109.7° | 109.6° |
C6 | S6 | S8 | 101.3° | 97.4° |
S6 | S8 | C8 | 99.0° | 95.5° |
C8 | C7 | H7 | 106.9° | 108.7° |
C8 | C7 | H7A | 106.9° | 108.5° |
C7 | C8 | S8 | 109.0° | 103.8° |
C7 | C8 | H8 | 109.6° | 110.6° |
C7 | C8 | H8A | 109.6° | 110.6° |
H7 | C7 | H7A | 111.9° | 108.6° |
S8 | C8 | H8 | 109.7° | 110.5° |
S8 | C8 | H8A | 109.6° | 110.5° |
H8 | C8 | H8A | 109.3° | 110.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | O2 | O1 | 179.4° | 179.7° |
C2 | C1 | O1 | HO1 | 179.4° | 179.7° |
C1 | C2 | C3 | H2 | 120.0° | 120.0° |
C1 | C2 | C3 | H2A | 120.0° | 120.0° |
C1 | C2 | H2 | H2A | 122.6° | 120.0° |
C1 | C2 | C3 | C4 | 110.8° | 180.0° |
C1 | C2 | C3 | H3 | 129.2° | 60.0° |
C1 | C2 | C3 | H3A | 9.2° | 60.0° |
O2 | C1 | O1 | HO1 | 0.0° | 0.0° |
O2 | C1 | C2 | C3 | 125.8° | 0.0° |
O2 | C1 | C2 | H2 | 114.2° | 120.1° |
O2 | C1 | C2 | H2A | 5.8° | 120.0° |
O1 | C1 | C2 | C3 | 54.8° | 179.7° |
O1 | C1 | C2 | H2 | 65.2° | 60.2° |
O1 | C1 | C2 | H2A | 174.7° | 59.7° |
C3 | C2 | H2 | H2A | 122.6° | 120.0° |
C2 | C3 | C4 | H3 | 120.0° | 120.0° |
C2 | C3 | C4 | H3A | 120.0° | 120.0° |
C2 | C3 | H3 | H3A | 121.9° | 120.0° |
C2 | C3 | C4 | C5 | 117.2° | 180.0° |
C2 | C3 | C4 | H4 | 122.9° | 60.0° |
C2 | C3 | C4 | H4A | 2.9° | 60.0° |
H2 | C2 | C3 | C4 | 9.2° | 60.0° |
H2 | C2 | C3 | H3 | 110.8° | 180.0° |
H2 | C2 | C3 | H3A | 129.2° | 60.1° |
H2A | C2 | C3 | C4 | 129.2° | 60.0° |
H2A | C2 | C3 | H3 | 9.2° | 60.0° |
H2A | C2 | C3 | H3A | 110.8° | NaN° |
C4 | C3 | H3 | H3A | 121.9° | 120.0° |
C3 | C4 | C5 | H4 | 120.0° | 120.0° |
C3 | C4 | C5 | H4A | 120.0° | 120.0° |
C3 | C4 | H4 | H4A | 120.0° | 120.0° |
C3 | C4 | C5 | C6 | 127.2° | 180.0° |
C3 | C4 | C5 | H5 | 7.2° | 60.0° |
C3 | C4 | C5 | H5A | 112.8° | 60.0° |
H3 | C3 | C4 | C5 | 2.8° | 60.0° |
H3 | C3 | C4 | H4 | 117.2° | 180.0° |
H3 | C3 | C4 | H4A | 122.8° | 60.0° |
H3A | C3 | C4 | C5 | 122.8° | 60.0° |
H3A | C3 | C4 | H4 | 2.8° | 60.0° |
H3A | C3 | C4 | H4A | 117.2° | 180.0° |
C5 | C4 | H4 | H4A | 120.0° | 120.0° |
C4 | C5 | C6 | H5 | 120.0° | 120.0° |
C4 | C5 | C6 | H5A | 120.0° | 120.0° |
C4 | C5 | H5 | H5A | 118.2° | 120.0° |
C4 | C5 | C6 | C7 | 168.6° | 173.9° |
C4 | C5 | C6 | S6 | 73.7° | 66.5° |
C4 | C5 | C6 | H6 | 46.8° | 53.8° |
H4 | C4 | C5 | C6 | 112.8° | 60.0° |
H4 | C4 | C5 | H5 | 127.2° | 180.0° |
H4 | C4 | C5 | H5A | 7.2° | 60.0° |
H4A | C4 | C5 | C6 | 7.2° | 60.0° |
H4A | C4 | C5 | H5 | 112.8° | 60.1° |
H4A | C4 | C5 | H5A | 127.2° | 180.0° |
C6 | C5 | H5 | H5A | 118.2° | 120.0° |
C5 | C6 | C7 | S6 | 119.5° | 119.9° |
C5 | C6 | C7 | H6 | 120.0° | 120.2° |
C5 | C6 | S6 | H6 | 120.1° | 120.3° |
C5 | C6 | S6 | S8 | 104.8° | 123.2° |
C5 | C6 | C7 | C8 | 94.0° | 153.4° |
C5 | C6 | C7 | H7 | 26.0° | 32.3° |
C5 | C6 | C7 | H7A | 146.0° | 85.8° |
H5 | C5 | C6 | C7 | 71.4° | 66.0° |
H5 | C5 | C6 | S6 | 46.2° | 53.6° |
H5 | C5 | C6 | H6 | 166.8° | 173.9° |
H5A | C5 | C6 | C7 | 48.6° | 53.9° |
H5A | C5 | C6 | S6 | 166.3° | 173.5° |
H5A | C5 | C6 | H6 | 73.2° | 66.2° |
C7 | C6 | S6 | H6 | 121.7° | 119.8° |
C7 | C6 | S6 | S8 | 13.4° | 3.3° |
C6 | C7 | C8 | H7 | 120.0° | 121.1° |
C6 | C7 | C8 | H7A | 120.0° | 120.9° |
C6 | C7 | H7 | H7A | 116.7° | 118.2° |
C6 | C7 | C8 | S8 | 25.6° | 49.7° |
C6 | C7 | C8 | H8 | 94.4° | 168.3° |
C6 | C7 | C8 | H8A | 145.6° | 68.9° |
S6 | C6 | C7 | C8 | 25.5° | 33.5° |
S6 | C6 | C7 | H7 | 145.5° | 87.6° |
S6 | C6 | C7 | H7A | 94.5° | 154.3° |
C6 | S6 | S8 | C8 | 0.3° | 20.4° |
H6 | C6 | S6 | S8 | 135.1° | 116.5° |
H6 | C6 | C7 | C8 | 146.0° | 86.4° |
H6 | C6 | C7 | H7 | 94.0° | 152.5° |
H6 | C6 | C7 | H7A | 26.0° | 34.4° |
S6 | S8 | C8 | C7 | 12.9° | 39.3° |
S6 | S8 | C8 | H8 | 107.1° | 157.9° |
S6 | S8 | C8 | H8A | 132.9° | 79.3° |
C8 | C7 | H7 | H7A | 116.7° | 117.9° |
C7 | C8 | S8 | H8 | 120.0° | 118.6° |
C7 | C8 | S8 | H8A | 120.0° | 118.6° |
C7 | C8 | H8 | H8A | 120.2° | 122.8° |
H7 | C7 | C8 | S8 | 145.6° | 71.4° |
H7 | C7 | C8 | H8 | 25.6° | 47.1° |
H7 | C7 | C8 | H8A | 94.4° | 170.0° |
H7A | C7 | C8 | S8 | 94.4° | 170.6° |
H7A | C7 | C8 | H8 | 145.6° | 70.8° |
H7A | C7 | C8 | H8A | 25.6° | 52.1° |
S8 | C8 | H8 | H8A | 120.2° | 122.8° |