RAO
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | O1 | sing | 1.43Å | 1.44Å | |
C1 | C2 | sing | 1.53Å | 1.54Å | |
C1 | O5 | sing | 1.43Å | 1.44Å | |
C1 | H1 | sing | 1.09Å | 1.11Å | |
O1 | C7 | sing | 1.43Å | 1.43Å | |
C7 | HC71 | sing | 1.09Å | 1.12Å | |
C7 | HC72 | sing | 1.09Å | 1.11Å | |
C7 | HC73 | sing | 1.09Å | 1.11Å | |
O2 | C2 | sing | 1.43Å | 1.44Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C2 | H2 | sing | 1.09Å | 1.12Å | |
C3 | O3 | sing | 1.43Å | 1.42Å | |
C3 | C4 | sing | 1.53Å | 1.54Å | |
C3 | H3 | sing | 1.09Å | 1.12Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
C4 | O4 | sing | 1.43Å | 1.42Å | |
C4 | C5 | sing | 1.53Å | 1.54Å | |
C4 | H4 | sing | 1.09Å | 1.11Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
C5 | O5 | sing | 1.43Å | 1.45Å | |
C5 | C6 | sing | 1.53Å | 1.53Å | |
C5 | H5 | sing | 1.09Å | 1.12Å | |
C6 | H61 | sing | 1.09Å | 1.12Å | |
C6 | H62 | sing | 1.09Å | 1.11Å | |
C6 | H63 | sing | 1.09Å | 1.12Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C1 | C2 | 110.3° | 109.4° |
O1 | C1 | O5 | 112.2° | 109.4° |
O1 | C1 | H1 | 107.3° | 109.4° |
C1 | O1 | C7 | 114.1° | 106.8° |
C2 | C1 | O5 | 110.3° | 109.8° |
C2 | C1 | H1 | 109.4° | 109.4° |
C1 | C2 | O2 | 112.8° | 109.6° |
C1 | C2 | C3 | 110.4° | 109.1° |
C1 | C2 | H2 | 106.6° | 109.5° |
O5 | C1 | H1 | 107.3° | 109.4° |
C1 | O5 | C5 | 113.8° | 107.6° |
O1 | C7 | HC71 | 114.1° | 109.5° |
O1 | C7 | HC72 | 110.6° | 109.5° |
O1 | C7 | HC73 | 110.6° | 109.5° |
HC71 | C7 | HC72 | 110.5° | 109.4° |
HC71 | C7 | HC73 | 110.5° | 109.5° |
HC72 | C7 | HC73 | 99.8° | 109.4° |
C2 | O2 | HO2 | 112.7° | 106.8° |
O2 | C2 | C3 | 109.7° | 109.5° |
O2 | C2 | H2 | 107.4° | 109.5° |
C3 | C2 | H2 | 109.9° | 109.6° |
C2 | C3 | O3 | 109.4° | 109.8° |
C2 | C3 | C4 | 111.4° | 108.7° |
C2 | C3 | H3 | 108.2° | 109.6° |
O3 | C3 | C4 | 109.4° | 109.6° |
O3 | C3 | H3 | 110.3° | 109.6° |
C3 | O3 | HO3 | 109.4° | 106.8° |
C4 | C3 | H3 | 108.2° | 109.6° |
C3 | C4 | O4 | 110.0° | 109.6° |
C3 | C4 | C5 | 111.2° | 109.0° |
C3 | C4 | H4 | 108.2° | 109.5° |
O4 | C4 | C5 | 110.3° | 109.6° |
O4 | C4 | H4 | 109.2° | 109.5° |
C4 | O4 | HO4 | 110.0° | 106.8° |
C5 | C4 | H4 | 107.9° | 109.6° |
C4 | C5 | O5 | 109.9° | 109.8° |
C4 | C5 | C6 | 112.7° | 109.4° |
C4 | C5 | H5 | 107.1° | 109.5° |
O5 | C5 | C6 | 110.0° | 109.4° |
O5 | C5 | H5 | 110.0° | 109.3° |
C6 | C5 | H5 | 107.0° | 109.4° |
C5 | C6 | H61 | 112.7° | 109.5° |
C5 | C6 | H62 | 111.0° | 109.5° |
C5 | C6 | H63 | 111.0° | 109.4° |
H61 | C6 | H62 | 111.1° | 109.5° |
H61 | C6 | H63 | 111.0° | 109.5° |
H62 | C6 | H63 | 99.3° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | C2 | O5 | 124.5° | 120.1° |
O1 | C1 | C2 | H1 | 117.7° | 119.9° |
O1 | C1 | O5 | H1 | 117.6° | 119.8° |
C1 | O1 | C7 | HC71 | 180.0° | 179.9° |
C1 | O1 | C7 | HC72 | 54.8° | 60.0° |
C1 | O1 | C7 | HC73 | 54.7° | 60.0° |
O1 | C1 | C2 | O2 | 168.0° | 178.7° |
O1 | C1 | C2 | C3 | 69.0° | 58.8° |
O1 | C1 | C2 | H2 | 50.4° | 61.1° |
O1 | C1 | O5 | C5 | 61.8° | 52.6° |
C2 | C1 | O5 | H1 | 119.0° | 120.1° |
C2 | C1 | O1 | C7 | 167.3° | 179.9° |
C1 | C2 | O2 | C3 | 123.4° | 119.6° |
C1 | C2 | O2 | H2 | 117.2° | 120.1° |
C1 | C2 | O2 | HO2 | 180.0° | 60.3° |
C1 | C2 | C3 | H2 | 117.3° | 119.8° |
C1 | C2 | C3 | O3 | 172.4° | 173.5° |
C1 | C2 | C3 | C4 | 51.3° | 53.7° |
C1 | C2 | C3 | H3 | 67.5° | 66.0° |
C2 | C1 | O5 | C5 | 61.5° | 67.5° |
O5 | C1 | O1 | C7 | 43.9° | 59.8° |
O5 | C1 | C2 | O2 | 67.5° | 58.6° |
O5 | C1 | C2 | C3 | 55.5° | 61.3° |
O5 | C1 | C2 | H2 | 174.8° | 178.8° |
C1 | O5 | C5 | C4 | 60.3° | 67.6° |
C1 | O5 | C5 | C6 | 175.1° | 172.4° |
C1 | O5 | C5 | H5 | 57.4° | 52.6° |
H1 | C1 | O1 | C7 | 73.7° | 60.0° |
H1 | C1 | C2 | O2 | 50.3° | 61.4° |
H1 | C1 | C2 | C3 | 173.3° | 178.7° |
H1 | C1 | C2 | H2 | 67.4° | 58.7° |
H1 | C1 | O5 | C5 | 179.4° | 172.4° |
O1 | C7 | HC71 | HC72 | 125.2° | 120.0° |
O1 | C7 | HC71 | HC73 | 125.3° | 120.1° |
O1 | C7 | HC72 | HC73 | 116.4° | 120.1° |
HC71 | C7 | HC72 | HC73 | 116.3° | 119.9° |
O2 | C2 | C3 | H2 | 117.9° | 120.2° |
O2 | C2 | C3 | O3 | 47.6° | 53.6° |
O2 | C2 | C3 | C4 | 73.5° | 66.2° |
O2 | C2 | C3 | H3 | 167.7° | 174.0° |
HO2 | O2 | C2 | C3 | 56.6° | 179.9° |
HO2 | O2 | C2 | H2 | 62.8° | 59.8° |
C2 | C3 | O3 | C4 | 122.3° | 119.3° |
C2 | C3 | O3 | H3 | 118.8° | 120.5° |
C2 | C3 | C4 | H3 | 118.8° | 119.8° |
C2 | C3 | O3 | HO3 | 179.9° | 60.8° |
C2 | C3 | C4 | O4 | 173.2° | 173.7° |
C2 | C3 | C4 | C5 | 50.7° | 53.7° |
C2 | C3 | C4 | H4 | 67.6° | 66.2° |
H2 | C2 | C3 | O3 | 70.3° | 66.6° |
H2 | C2 | C3 | C4 | 168.6° | 173.6° |
H2 | C2 | C3 | H3 | 49.8° | 53.8° |
O3 | C3 | C4 | H3 | 120.1° | 120.3° |
O3 | C3 | C4 | O4 | 65.7° | 66.4° |
O3 | C3 | C4 | C5 | 171.8° | 173.7° |
O3 | C3 | C4 | H4 | 53.5° | 53.8° |
C4 | C3 | O3 | HO3 | 57.7° | 180.0° |
C3 | C4 | O4 | C5 | 123.0° | 119.6° |
C3 | C4 | O4 | H4 | 118.6° | 120.2° |
C3 | C4 | C5 | H4 | 118.5° | 119.8° |
C3 | C4 | O4 | HO4 | 180.0° | 179.6° |
C3 | C4 | C5 | O5 | 53.5° | 61.2° |
C3 | C4 | C5 | C6 | 176.6° | 178.7° |
C3 | C4 | C5 | H5 | 65.9° | 58.8° |
H3 | C3 | O3 | HO3 | 61.1° | 59.7° |
H3 | C3 | C4 | O4 | 54.4° | 53.9° |
H3 | C3 | C4 | C5 | 68.0° | 66.0° |
H3 | C3 | C4 | H4 | 173.6° | 174.1° |
O4 | C4 | C5 | H4 | 119.2° | 120.2° |
O4 | C4 | C5 | O5 | 175.8° | 178.8° |
O4 | C4 | C5 | C6 | 61.1° | 58.7° |
O4 | C4 | C5 | H5 | 56.4° | 61.2° |
C5 | C4 | O4 | HO4 | 57.0° | 60.0° |
C4 | C5 | O5 | C6 | 124.7° | 120.1° |
C4 | C5 | O5 | H5 | 117.7° | 120.1° |
C4 | C5 | C6 | H5 | 117.5° | 119.9° |
C4 | C5 | C6 | H61 | 180.0° | 179.7° |
C4 | C5 | C6 | H62 | 54.7° | 60.3° |
C4 | C5 | C6 | H63 | 54.8° | 59.7° |
H4 | C4 | O4 | HO4 | 61.5° | 60.3° |
H4 | C4 | C5 | O5 | 65.0° | 58.6° |
H4 | C4 | C5 | C6 | 58.1° | 61.5° |
H4 | C4 | C5 | H5 | 175.6° | 178.7° |
O5 | C5 | C6 | H5 | 119.4° | 119.8° |
O5 | C5 | C6 | H61 | 57.0° | 60.0° |
O5 | C5 | C6 | H62 | 68.3° | 60.0° |
O5 | C5 | C6 | H63 | 177.8° | 180.0° |
C5 | C6 | H61 | H62 | 125.3° | 120.0° |
C5 | C6 | H61 | H63 | 125.2° | 120.0° |
C5 | C6 | H62 | H63 | 116.9° | 120.0° |
H5 | C5 | C6 | H61 | 62.4° | 59.8° |
H5 | C5 | C6 | H62 | 172.2° | 179.8° |
H5 | C5 | C6 | H63 | 62.7° | 60.2° |
H61 | C6 | H62 | H63 | 116.9° | 120.0° |