A1LXB
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1A | C1 | doub | 1.21Å | 1.21Å | |
C1 | O1B | sing | 1.34Å | 1.27Å | |
C1 | C2 | sing | 1.51Å | 1.52Å | |
O2 | C2 | sing | 1.43Å | 1.41Å | |
C3 | C2 | sing | 1.55Å | 1.55Å | |
C3 | C4 | sing | 1.52Å | 1.51Å | |
C2 | O5 | sing | 1.45Å | 1.41Å | |
C4 | O4 | doub | 1.21Å | 1.28Å | |
C4 | C5 | sing | 1.52Å | 1.51Å | |
O5 | C5 | sing | 1.44Å | 1.43Å | |
C5 | C6 | sing | 1.53Å | 1.49Å | |
C3 | H1 | sing | 1.09Å | 1.10Å | |
C3 | H2 | sing | 1.09Å | 1.10Å | |
C5 | H3 | sing | 1.09Å | 1.10Å | |
C6 | H4 | sing | 1.09Å | 1.10Å | |
C6 | H5 | sing | 1.09Å | 1.10Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
O2 | H7 | sing | 0.97Å | 0.95Å | |
O1B | H8 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1A | C1 | O1B | 119.3° | 120.0° |
O1A | C1 | C2 | 123.4° | 120.0° |
O1B | C1 | C2 | 117.2° | 120.0° |
C1 | O1B | H8 | 109.5° | 117.0° |
C1 | C2 | O2 | 106.1° | 110.8° |
C1 | C2 | C3 | 112.9° | 110.8° |
C1 | C2 | O5 | 110.3° | 110.6° |
O2 | C2 | C3 | 113.4° | 110.7° |
O2 | C2 | O5 | 106.1° | 110.8° |
C2 | O2 | H7 | 109.5° | 114.0° |
C2 | C3 | C4 | 104.6° | 102.4° |
C3 | C2 | O5 | 107.8° | 103.0° |
C2 | C3 | H1 | 110.6° | 110.8° |
C2 | C3 | H2 | 110.7° | 110.9° |
C3 | C4 | O4 | 127.2° | 127.6° |
C3 | C4 | C5 | 107.0° | 104.8° |
C4 | C3 | H1 | 110.7° | 110.8° |
C4 | C3 | H2 | 110.7° | 110.9° |
C2 | O5 | C5 | 112.0° | 106.5° |
O4 | C4 | C5 | 125.7° | 127.6° |
C4 | C5 | O5 | 107.6° | 107.7° |
C4 | C5 | C6 | 111.5° | 109.8° |
C4 | C5 | H3 | 111.1° | 109.8° |
O5 | C5 | C6 | 102.6° | 109.8° |
O5 | C5 | H3 | 112.3° | 109.9° |
C6 | C5 | H3 | 111.4° | 109.8° |
C5 | C6 | H4 | 109.5° | 109.5° |
C5 | C6 | H5 | 109.5° | 109.4° |
C5 | C6 | H6 | 109.5° | 109.5° |
H1 | C3 | H2 | 109.5° | 110.9° |
H4 | C6 | H5 | 109.5° | 109.5° |
H4 | C6 | H6 | 109.4° | 109.5° |
H5 | C6 | H6 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1A | C1 | O1B | C2 | 179.0° | 179.9° |
O1A | C1 | C2 | O2 | 18.4° | 111.8° |
O1A | C1 | C2 | C3 | 106.4° | 124.9° |
O1A | C1 | C2 | O5 | 132.9° | 11.4° |
O1A | C1 | O1B | H8 | 0.0° | 0.1° |
O1B | C1 | C2 | O2 | 160.6° | 68.3° |
O1B | C1 | C2 | C3 | 74.6° | 55.0° |
O1B | C1 | C2 | O5 | 46.1° | 168.5° |
C1 | C2 | O2 | C3 | 124.5° | 123.3° |
C1 | C2 | O2 | O5 | 117.4° | 123.1° |
C1 | C2 | C3 | O5 | 122.1° | 118.3° |
C1 | C2 | C3 | C4 | 129.2° | 155.1° |
C1 | C2 | O5 | C5 | 124.9° | 157.5° |
C1 | C2 | C3 | H1 | 9.9° | 86.7° |
C1 | C2 | C3 | H2 | 111.6° | 36.9° |
C1 | C2 | O2 | H7 | 7.7° | 56.7° |
C2 | C1 | O1B | H8 | 179.0° | 180.0° |
O2 | C2 | C3 | O5 | 117.1° | 118.5° |
O2 | C2 | C3 | C4 | 110.1° | 81.6° |
O2 | C2 | O5 | C5 | 120.6° | 79.2° |
O2 | C2 | C3 | H1 | 130.7° | 36.6° |
O2 | C2 | C3 | H2 | 9.1° | 160.1° |
C2 | C3 | C4 | H1 | 119.2° | 118.2° |
C2 | C3 | C4 | H2 | 119.2° | 118.3° |
C2 | C3 | C4 | O4 | 166.4° | 159.0° |
C2 | C3 | C4 | C5 | 9.9° | 21.3° |
C3 | C2 | O5 | C5 | 1.2° | 39.2° |
C2 | C3 | H1 | H2 | 122.2° | 123.5° |
C3 | C2 | O2 | H7 | 116.8° | 180.0° |
C4 | C3 | C2 | O5 | 7.0° | 36.9° |
C3 | C4 | O4 | C5 | 175.6° | 179.7° |
C3 | C4 | C5 | O5 | 9.5° | 1.5° |
C3 | C4 | C5 | C6 | 102.2° | 121.0° |
C4 | C3 | H1 | H2 | 122.2° | 123.5° |
C3 | C4 | C5 | H3 | 132.8° | 118.1° |
C2 | O5 | C5 | C4 | 5.2° | 25.9° |
C2 | O5 | C5 | C6 | 112.5° | 145.4° |
O5 | C2 | C3 | H1 | 112.2° | 155.1° |
O5 | C2 | C3 | H2 | 126.3° | 81.4° |
C2 | O5 | C5 | H3 | 127.7° | 93.7° |
O5 | C2 | O2 | H7 | 125.0° | 66.4° |
O4 | C4 | C5 | O5 | 166.8° | 178.2° |
O4 | C4 | C5 | C6 | 81.4° | 58.7° |
O4 | C4 | C3 | H1 | 74.4° | 40.8° |
O4 | C4 | C3 | H2 | 47.1° | 82.8° |
O4 | C4 | C5 | H3 | 43.5° | 62.1° |
C4 | C5 | O5 | C6 | 117.7° | 119.5° |
C4 | C5 | O5 | H3 | 122.5° | 119.6° |
C4 | C5 | C6 | H3 | 124.7° | 120.8° |
C5 | C4 | C3 | H1 | 109.3° | 139.5° |
C5 | C4 | C3 | H2 | 129.1° | 97.0° |
C4 | C5 | C6 | H4 | 180.0° | 60.0° |
C4 | C5 | C6 | H5 | 60.0° | 180.0° |
C4 | C5 | C6 | H6 | 60.0° | 60.0° |
O5 | C5 | C6 | H3 | 120.4° | 121.0° |
O5 | C5 | C6 | H4 | 65.1° | 178.2° |
O5 | C5 | C6 | H5 | 54.9° | 61.8° |
O5 | C5 | C6 | H6 | 174.9° | 58.2° |
C5 | C6 | H4 | H5 | 120.0° | 119.9° |
C5 | C6 | H4 | H6 | 120.0° | 120.0° |
C5 | C6 | H5 | H6 | 120.0° | 120.0° |
H3 | C5 | C6 | H4 | 55.3° | 60.8° |
H3 | C5 | C6 | H5 | 175.3° | 59.2° |
H3 | C5 | C6 | H6 | 64.7° | 179.2° |
H4 | C6 | H5 | H6 | 120.0° | 120.0° |