MXY
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.55Å | |
C1 | O5 | sing | 1.43Å | 1.46Å | |
C1 | O1 | sing | 1.43Å | 1.45Å | |
C1 | H1 | sing | 1.09Å | 1.12Å | |
C2 | C3 | sing | 1.53Å | 1.54Å | |
C2 | O2 | sing | 1.43Å | 1.43Å | |
C2 | H2 | sing | 1.09Å | 1.11Å | |
C3 | C4 | sing | 1.53Å | 1.55Å | |
C3 | O3 | sing | 1.43Å | 1.43Å | |
C3 | H3 | sing | 1.09Å | 1.12Å | |
C4 | C5 | sing | 1.53Å | 1.56Å | |
C4 | O4 | sing | 1.43Å | 1.43Å | |
C4 | H4 | sing | 1.09Å | 1.12Å | |
C5 | O5 | sing | 1.43Å | 1.47Å | |
C5 | C6 | sing | 1.53Å | 1.52Å | |
C5 | H5 | sing | 1.09Å | 1.12Å | |
O2 | CM | sing | 1.43Å | 1.43Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
CM | HCM1 | sing | 1.09Å | 1.12Å | |
CM | HCM2 | sing | 1.09Å | 1.11Å | |
CM | HCM3 | sing | 1.09Å | 1.11Å | |
C6 | H61 | sing | 1.09Å | 1.12Å | |
C6 | H62 | sing | 1.09Å | 1.11Å | |
C6 | H63 | sing | 1.09Å | 1.12Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | O5 | 110.4° | 109.8° |
C2 | C1 | O1 | 119.6° | 109.4° |
C2 | C1 | H1 | 106.9° | 109.4° |
C1 | C2 | C3 | 109.4° | 109.1° |
C1 | C2 | O2 | 109.5° | 109.6° |
C1 | C2 | H2 | 109.7° | 109.5° |
O5 | C1 | O1 | 120.7° | 109.4° |
O5 | C1 | H1 | 105.1° | 109.4° |
C1 | O5 | C5 | 114.4° | 107.6° |
O1 | C1 | H1 | 89.4° | 109.3° |
C1 | O1 | HO1 | 119.6° | 106.9° |
C3 | C2 | O2 | 110.1° | 109.6° |
C3 | C2 | H2 | 109.1° | 109.5° |
C2 | C3 | C4 | 108.3° | 108.6° |
C2 | C3 | O3 | 109.9° | 109.9° |
C2 | C3 | H3 | 110.2° | 109.5° |
O2 | C2 | H2 | 109.0° | 109.5° |
C2 | O2 | CM | 110.1° | 106.9° |
C4 | C3 | O3 | 109.9° | 109.6° |
C4 | C3 | H3 | 110.1° | 109.6° |
C3 | C4 | C5 | 109.4° | 109.1° |
C3 | C4 | O4 | 109.0° | 109.5° |
C3 | C4 | H4 | 110.2° | 109.5° |
O3 | C3 | H3 | 108.5° | 109.7° |
C3 | O3 | HO3 | 109.9° | 106.8° |
C5 | C4 | O4 | 110.4° | 109.6° |
C5 | C4 | H4 | 108.7° | 109.6° |
C4 | C5 | O5 | 110.3° | 109.8° |
C4 | C5 | C6 | 113.2° | 109.4° |
C4 | C5 | H5 | 106.0° | 109.5° |
O4 | C4 | H4 | 109.2° | 109.5° |
C4 | O4 | HO4 | 109.0° | 106.8° |
O5 | C5 | C6 | 108.7° | 109.4° |
O5 | C5 | H5 | 110.8° | 109.4° |
C6 | C5 | H5 | 107.8° | 109.4° |
C5 | C6 | H61 | 113.2° | 109.5° |
C5 | C6 | H62 | 110.8° | 109.5° |
C5 | C6 | H63 | 110.8° | 109.5° |
O2 | CM | HCM1 | 110.1° | 109.5° |
O2 | CM | HCM2 | 111.9° | 109.5° |
O2 | CM | HCM3 | 111.9° | 109.4° |
HCM1 | CM | HCM2 | 111.9° | 109.5° |
HCM1 | CM | HCM3 | 112.0° | 109.4° |
HCM2 | CM | HCM3 | 98.5° | 109.4° |
H61 | C6 | H62 | 110.8° | 109.5° |
H61 | C6 | H63 | 110.8° | 109.5° |
H62 | C6 | H63 | 99.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | O5 | O1 | 146.5° | 120.1° |
C2 | C1 | O5 | H1 | 114.9° | 120.1° |
C2 | C1 | O1 | H1 | 109.2° | 119.8° |
C1 | C2 | C3 | O2 | 120.4° | 120.0° |
C1 | C2 | C3 | H2 | 120.0° | 119.9° |
C1 | C2 | O2 | H2 | 120.0° | 120.2° |
C1 | C2 | C3 | C4 | 59.9° | 53.5° |
C1 | C2 | C3 | O3 | 180.0° | 173.4° |
C1 | C2 | C3 | H3 | 60.5° | 66.1° |
C2 | C1 | O5 | C5 | 56.7° | 67.5° |
C1 | C2 | O2 | CM | 113.7° | 90.2° |
C2 | C1 | O1 | HO1 | 179.9° | 180.0° |
O5 | C1 | O1 | H1 | 107.3° | 119.8° |
O5 | C1 | C2 | C3 | 58.0° | 61.2° |
O5 | C1 | C2 | O2 | 178.8° | 178.9° |
O5 | C1 | C2 | H2 | 61.6° | 58.7° |
C1 | O5 | C5 | C4 | 56.1° | 67.6° |
C1 | O5 | C5 | C6 | 179.3° | 172.4° |
C1 | O5 | C5 | H5 | 61.0° | 52.6° |
O5 | C1 | O1 | HO1 | 36.6° | 59.6° |
O1 | C1 | C2 | C3 | 155.1° | 178.7° |
O1 | C1 | C2 | O2 | 34.3° | 58.8° |
O1 | C1 | C2 | H2 | 85.3° | 61.4° |
O1 | C1 | O5 | C5 | 156.8° | 172.3° |
H1 | C1 | C2 | C3 | 55.8° | 58.9° |
H1 | C1 | C2 | O2 | 65.0° | 61.0° |
H1 | C1 | C2 | H2 | 175.5° | 178.8° |
H1 | C1 | O5 | C5 | 58.2° | 52.6° |
H1 | C1 | O1 | HO1 | 70.7° | 60.2° |
C3 | C2 | O2 | H2 | 119.6° | 120.1° |
C2 | C3 | C4 | O3 | 120.0° | 120.1° |
C2 | C3 | C4 | H3 | 120.5° | 119.5° |
C2 | C3 | O3 | H3 | 120.5° | 120.4° |
C2 | C3 | C4 | C5 | 59.3° | 53.5° |
C2 | C3 | C4 | O4 | 61.6° | 66.4° |
C2 | C3 | C4 | H4 | 178.7° | 173.5° |
C3 | C2 | O2 | CM | 125.9° | 150.1° |
C2 | C3 | O3 | HO3 | 179.9° | 179.4° |
O2 | C2 | C3 | C4 | 179.7° | 173.5° |
O2 | C2 | C3 | O3 | 59.6° | 66.6° |
O2 | C2 | C3 | H3 | 59.9° | 53.9° |
C2 | O2 | CM | HCM1 | 180.0° | 180.0° |
C2 | O2 | CM | HCM2 | 54.8° | 59.9° |
C2 | O2 | CM | HCM3 | 54.8° | 60.0° |
H2 | C2 | C3 | C4 | 60.1° | 66.4° |
H2 | C2 | C3 | O3 | 59.9° | 53.5° |
H2 | C2 | C3 | H3 | 179.4° | 174.0° |
H2 | C2 | O2 | CM | 6.3° | 30.0° |
C4 | C3 | O3 | H3 | 120.5° | 120.3° |
C3 | C4 | C5 | O4 | 120.0° | 119.9° |
C3 | C4 | C5 | H4 | 120.3° | 119.9° |
C3 | C4 | O4 | H4 | 120.4° | 120.1° |
C3 | C4 | C5 | O5 | 56.4° | 61.2° |
C3 | C4 | C5 | C6 | 178.4° | 178.7° |
C3 | C4 | C5 | H5 | 63.7° | 58.9° |
C4 | C3 | O3 | HO3 | 61.0° | 60.1° |
C3 | C4 | O4 | HO4 | 180.0° | 179.7° |
O3 | C3 | C4 | C5 | 179.3° | 173.6° |
O3 | C3 | C4 | O4 | 58.5° | 53.7° |
O3 | C3 | C4 | H4 | 61.3° | 66.4° |
H3 | C3 | C4 | C5 | 61.2° | 66.0° |
H3 | C3 | C4 | O4 | 177.9° | 174.0° |
H3 | C3 | C4 | H4 | 58.2° | 53.9° |
H3 | C3 | O3 | HO3 | 59.4° | 60.2° |
C5 | C4 | O4 | H4 | 119.4° | 120.2° |
C4 | C5 | O5 | C6 | 124.6° | 120.0° |
C4 | C5 | O5 | H5 | 117.1° | 120.1° |
C4 | C5 | C6 | H5 | 117.0° | 119.9° |
C5 | C4 | O4 | HO4 | 59.8° | 60.0° |
C4 | C5 | C6 | H61 | 180.0° | 179.7° |
C4 | C5 | C6 | H62 | 54.7° | 60.3° |
C4 | C5 | C6 | H63 | 54.8° | 59.7° |
O4 | C4 | C5 | O5 | 63.6° | 58.7° |
O4 | C4 | C5 | C6 | 58.4° | 61.4° |
O4 | C4 | C5 | H5 | 176.4° | 178.8° |
H4 | C4 | C5 | O5 | 176.7° | 178.9° |
H4 | C4 | C5 | C6 | 61.3° | 58.8° |
H4 | C4 | C5 | H5 | 56.7° | 61.0° |
H4 | C4 | O4 | HO4 | 59.6° | 60.2° |
O5 | C5 | C6 | H5 | 120.2° | 119.8° |
O5 | C5 | C6 | H61 | 57.1° | 60.0° |
O5 | C5 | C6 | H62 | 68.1° | 60.0° |
O5 | C5 | C6 | H63 | 177.7° | 180.0° |
C5 | C6 | H61 | H62 | 125.3° | 120.0° |
C5 | C6 | H61 | H63 | 125.2° | 120.0° |
C5 | C6 | H62 | H63 | 116.7° | 120.0° |
H5 | C5 | C6 | H61 | 63.0° | 59.8° |
H5 | C5 | C6 | H62 | 171.7° | 179.8° |
H5 | C5 | C6 | H63 | 62.2° | 60.2° |
O2 | CM | HCM1 | HCM2 | 125.2° | 120.1° |
O2 | CM | HCM1 | HCM3 | 125.2° | 119.9° |
O2 | CM | HCM2 | HCM3 | 117.9° | 119.9° |
HCM1 | CM | HCM2 | HCM3 | 117.9° | 120.0° |
H61 | C6 | H62 | H63 | 116.7° | 120.0° |