1SD
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O2 | C2 | sing | 1.43Å | 1.43Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C2 | C1 | sing | 1.53Å | 1.53Å | |
C3 | O3 | sing | 1.43Å | 1.43Å | |
C3 | C4 | sing | 1.53Å | 1.53Å | |
C4 | O4 | sing | 1.43Å | 1.43Å | |
C4 | C5 | sing | 1.53Å | 1.53Å | |
C5 | C6 | sing | 1.53Å | 1.53Å | |
C5 | O5 | sing | 1.43Å | 1.44Å | |
C6 | O6 | sing | 1.43Å | 1.43Å | |
O5 | C1 | sing | 1.43Å | 1.44Å | |
C1 | SAI | sing | 1.81Å | 1.83Å | |
SAI | OAM | doub | 1.42Å | 1.50Å | |
SAI | OAE | doub | 1.42Å | 1.50Å | |
SAI | NAJ | sing | 1.66Å | 1.63Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C6 | H61 | sing | 1.09Å | 1.10Å | |
C6 | H62 | sing | 1.09Å | 1.10Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
NAJ | HNAJ | sing | 0.97Å | 1.00Å | |
NAJ | HNAA | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O2 | C2 | C3 | 109.5° | 109.5° |
O2 | C2 | C1 | 109.8° | 109.5° |
C2 | O2 | HO2 | 109.5° | 114.0° |
O2 | C2 | H2 | 109.5° | 109.5° |
C3 | C2 | C1 | 110.3° | 109.2° |
C2 | C3 | O3 | 109.5° | 109.5° |
C2 | C3 | C4 | 109.5° | 109.0° |
C3 | C2 | H2 | 109.0° | 109.5° |
C2 | C3 | H3 | 109.4° | 109.6° |
C2 | C1 | O5 | 109.4° | 109.4° |
C2 | C1 | SAI | 109.9° | 109.5° |
C1 | C2 | H2 | 108.7° | 109.6° |
C2 | C1 | H1 | 109.1° | 109.5° |
O3 | C3 | C4 | 109.2° | 109.5° |
O3 | C3 | H3 | 109.7° | 109.5° |
C3 | O3 | HO3 | 109.5° | 114.0° |
C3 | C4 | O4 | 109.3° | 109.5° |
C3 | C4 | C5 | 109.6° | 109.2° |
C4 | C3 | H3 | 109.7° | 109.7° |
C3 | C4 | H4 | 109.4° | 109.5° |
O4 | C4 | C5 | 109.2° | 109.5° |
O4 | C4 | H4 | 109.8° | 109.5° |
C4 | O4 | HO4 | 109.5° | 114.0° |
C4 | C5 | C6 | 109.6° | 109.5° |
C4 | C5 | O5 | 109.1° | 109.4° |
C5 | C4 | H4 | 109.5° | 109.6° |
C4 | C5 | H5 | 109.7° | 109.4° |
C6 | C5 | O5 | 109.7° | 109.5° |
C5 | C6 | O6 | 109.5° | 109.4° |
C6 | C5 | H5 | 109.1° | 109.5° |
C5 | C6 | H61 | 109.5° | 109.5° |
C5 | C6 | H62 | 109.5° | 109.5° |
C5 | O5 | C1 | 110.9° | 114.1° |
O5 | C5 | H5 | 109.6° | 109.5° |
O6 | C6 | H61 | 109.5° | 109.4° |
O6 | C6 | H62 | 109.5° | 109.5° |
C6 | O6 | HO6 | 109.5° | 114.0° |
O5 | C1 | SAI | 108.8° | 109.5° |
O5 | C1 | H1 | 110.1° | 109.5° |
C1 | SAI | OAM | 109.2° | 110.5° |
C1 | SAI | OAE | 109.8° | 110.5° |
C1 | SAI | NAJ | 109.3° | 104.4° |
SAI | C1 | H1 | 109.5° | 109.5° |
OAM | SAI | OAE | 109.1° | 121.1° |
OAM | SAI | NAJ | 109.4° | 104.2° |
OAE | SAI | NAJ | 110.0° | 104.3° |
SAI | NAJ | HNAJ | 109.5° | 120.0° |
SAI | NAJ | HNAA | 109.5° | 120.0° |
H61 | C6 | H62 | 109.5° | 109.4° |
HNAJ | NAJ | HNAA | 109.4° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O2 | C2 | C3 | C1 | 121.0° | 119.9° |
O2 | C2 | C3 | H2 | 119.7° | 120.1° |
O2 | C2 | C1 | H2 | 119.8° | 120.1° |
O2 | C2 | C3 | O3 | 66.1° | 63.3° |
O2 | C2 | C3 | C4 | 174.3° | 176.9° |
O2 | C2 | C1 | O5 | 178.5° | 177.5° |
O2 | C2 | C1 | SAI | 62.0° | 62.5° |
O2 | C2 | C3 | H3 | 54.1° | 56.9° |
O2 | C2 | C1 | H1 | 58.0° | 57.5° |
C3 | C2 | C1 | H2 | 119.4° | 119.9° |
C2 | C3 | O3 | C4 | 119.8° | 119.5° |
C2 | C3 | O3 | H3 | 120.0° | 120.2° |
C2 | C3 | C4 | H3 | 120.0° | 119.9° |
C2 | C3 | C4 | O4 | 65.6° | 62.9° |
C2 | C3 | C4 | C5 | 54.1° | 57.0° |
C3 | C2 | C1 | O5 | 57.7° | 57.6° |
C3 | C2 | C1 | SAI | 177.2° | 177.6° |
C3 | C2 | O2 | HO2 | 39.8° | 60.0° |
C2 | C3 | O3 | HO3 | 49.6° | 179.9° |
C2 | C3 | C4 | H4 | 174.2° | 177.0° |
C3 | C2 | C1 | H1 | 62.8° | 62.4° |
C1 | C2 | C3 | O3 | 172.9° | 176.8° |
C1 | C2 | C3 | C4 | 53.3° | 57.0° |
C2 | C1 | O5 | C5 | 64.2° | 61.2° |
C2 | C1 | O5 | SAI | 120.1° | 120.0° |
C2 | C1 | O5 | H1 | 119.8° | 120.0° |
C2 | C1 | SAI | H1 | 119.8° | 120.0° |
C2 | C1 | SAI | OAM | 170.4° | 63.4° |
C2 | C1 | SAI | OAE | 70.0° | 73.4° |
C2 | C1 | SAI | NAJ | 50.8° | 175.0° |
C1 | C2 | O2 | HO2 | 161.0° | 179.7° |
C1 | C2 | C3 | H3 | 66.9° | 63.0° |
O3 | C3 | C4 | H3 | 120.2° | 120.2° |
O3 | C3 | C4 | O4 | 54.2° | 56.9° |
O3 | C3 | C4 | C5 | 173.9° | 176.8° |
O3 | C3 | C2 | H2 | 53.7° | 56.8° |
O3 | C3 | C4 | H4 | 66.0° | 63.2° |
C3 | C4 | O4 | C5 | 119.9° | 119.7° |
C3 | C4 | O4 | H4 | 120.0° | 120.1° |
C3 | C4 | C5 | H4 | 120.0° | 119.9° |
C3 | C4 | C5 | C6 | 179.8° | 177.6° |
C3 | C4 | C5 | O5 | 59.6° | 57.6° |
C4 | C3 | C2 | H2 | 65.9° | 63.0° |
C4 | C3 | O3 | HO3 | 70.2° | 60.5° |
C3 | C4 | O4 | HO4 | 106.1° | 180.0° |
C3 | C4 | C5 | H5 | 60.5° | 62.4° |
O4 | C4 | C5 | H4 | 120.3° | 120.2° |
O4 | C4 | C5 | C6 | 60.1° | 57.7° |
O4 | C4 | C5 | O5 | 60.1° | 62.3° |
O4 | C4 | C3 | H3 | 174.4° | 177.2° |
O4 | C4 | C5 | H5 | 179.8° | 177.7° |
C4 | C5 | C6 | O5 | 119.8° | 119.9° |
C4 | C5 | C6 | H5 | 120.1° | 120.0° |
C4 | C5 | O5 | H5 | 120.1° | 119.9° |
C4 | C5 | C6 | O6 | 60.2° | 175.0° |
C4 | C5 | O5 | C1 | 65.3° | 61.2° |
C5 | C4 | C3 | H3 | 65.9° | 63.0° |
C5 | C4 | O4 | HO4 | 13.8° | 60.3° |
C4 | C5 | C6 | H61 | 179.8° | 55.0° |
C4 | C5 | C6 | H62 | 59.8° | 65.0° |
C6 | C5 | O5 | H5 | 119.8° | 120.1° |
C5 | C6 | O6 | H61 | 120.0° | 120.0° |
C5 | C6 | O6 | H62 | 120.0° | 120.1° |
C6 | C5 | O5 | C1 | 174.6° | 178.9° |
C6 | C5 | C4 | H4 | 60.2° | 62.5° |
C5 | C6 | H61 | H62 | 120.0° | 120.0° |
C5 | C6 | O6 | HO6 | 106.3° | 180.0° |
O5 | C5 | C6 | O6 | 59.6° | 65.1° |
C5 | O5 | C1 | SAI | 175.7° | 178.8° |
O5 | C5 | C4 | H4 | 179.6° | 177.5° |
O5 | C5 | C6 | H61 | 60.4° | 174.9° |
O5 | C5 | C6 | H62 | 179.6° | 54.9° |
C5 | O5 | C1 | H1 | 55.6° | 58.8° |
O6 | C6 | C5 | H5 | 179.7° | 55.0° |
O6 | C6 | H61 | H62 | 120.0° | 120.0° |
O5 | C1 | SAI | H1 | 120.5° | 120.0° |
O5 | C1 | SAI | OAM | 69.9° | 56.5° |
O5 | C1 | SAI | OAE | 49.8° | 166.6° |
O5 | C1 | SAI | NAJ | 170.5° | 55.0° |
O5 | C1 | C2 | H2 | 61.7° | 62.3° |
C1 | O5 | C5 | H5 | 54.9° | 58.8° |
C1 | SAI | OAM | OAE | 120.1° | 131.6° |
C1 | SAI | OAM | NAJ | 119.6° | 111.7° |
C1 | SAI | OAE | NAJ | 120.3° | 111.7° |
SAI | C1 | C2 | H2 | 57.7° | 57.7° |
C1 | SAI | NAJ | HNAJ | 37.2° | 150.1° |
C1 | SAI | NAJ | HNAA | 82.8° | 30.0° |
OAM | SAI | OAE | NAJ | 120.0° | 116.7° |
OAM | SAI | C1 | H1 | 50.6° | 176.5° |
OAM | SAI | NAJ | HNAJ | 156.7° | 34.0° |
OAM | SAI | NAJ | HNAA | 36.8° | 146.1° |
OAE | SAI | C1 | H1 | 170.2° | 46.6° |
OAE | SAI | NAJ | HNAJ | 83.4° | 93.9° |
OAE | SAI | NAJ | HNAA | 156.6° | 86.0° |
NAJ | SAI | C1 | H1 | 69.0° | 65.0° |
SAI | NAJ | HNAJ | HNAA | 120.0° | 179.9° |
HO2 | O2 | C2 | H2 | 79.7° | 60.1° |
H2 | C2 | C3 | H3 | 173.9° | 177.0° |
H2 | C2 | C1 | H1 | 177.8° | 177.7° |
H3 | C3 | O3 | HO3 | 169.6° | 59.8° |
H3 | C3 | C4 | H4 | 54.1° | 57.0° |
H4 | C4 | O4 | HO4 | 133.8° | 59.9° |
H4 | C4 | C5 | H5 | 59.5° | 57.6° |
H5 | C5 | C6 | H61 | 59.7° | 65.0° |
H5 | C5 | C6 | H62 | 60.3° | 175.0° |
H61 | C6 | O6 | HO6 | 13.7° | 60.0° |
H62 | C6 | O6 | HO6 | 133.7° | 60.0° |