U97
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
OBC | SBB | doub | 1.42Å | 1.53Å | |
OBE | SBB | doub | 1.42Å | 1.53Å | |
SBB | OBA | sing | 1.52Å | 1.53Å | |
SBB | O2 | sing | 1.52Å | 1.53Å | |
O2 | C2 | sing | 1.43Å | 1.46Å | |
O1 | C1 | sing | 1.43Å | 1.45Å | |
C2 | C1 | sing | 1.53Å | 1.55Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
O3 | C3 | sing | 1.43Å | 1.44Å | |
C1 | O5 | sing | 1.43Å | 1.45Å | |
C3 | C4 | sing | 1.53Å | 1.55Å | |
O4 | C4 | sing | 1.43Å | 1.44Å | |
O5 | C5 | sing | 1.43Å | 1.45Å | |
C4 | C5 | sing | 1.53Å | 1.54Å | |
C5 | C6 | sing | 1.51Å | 1.54Å | |
C6 | O6A | doub | 1.21Å | 1.25Å | |
C6 | O6B | sing | 1.34Å | 1.25Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
O6B | HO6B | sing | 0.97Å | 0.95Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
OBA | H15 | sing | 0.97Å | 0.95Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
OBC | SBB | OBE | 110.4° | 123.2° |
OBC | SBB | OBA | 109.9° | 106.4° |
OBC | SBB | O2 | 107.3° | 106.4° |
OBE | SBB | OBA | 110.7° | 106.4° |
OBE | SBB | O2 | 110.2° | 106.4° |
OBA | SBB | O2 | 108.4° | 107.2° |
SBB | OBA | H15 | 109.5° | 114.0° |
SBB | O2 | C2 | 126.8° | 114.0° |
O2 | C2 | C1 | 116.6° | 109.5° |
O2 | C2 | C3 | 111.9° | 109.5° |
O2 | C2 | H2 | 107.0° | 109.6° |
O1 | C1 | C2 | 112.0° | 109.4° |
O1 | C1 | O5 | 111.3° | 109.5° |
O1 | C1 | H1 | 108.3° | 109.5° |
C1 | O1 | HO1 | 109.5° | 114.0° |
C1 | C2 | C3 | 108.4° | 109.1° |
C2 | C1 | O5 | 109.7° | 109.4° |
C2 | C1 | H1 | 107.1° | 109.5° |
C1 | C2 | H2 | 106.0° | 109.6° |
C2 | C3 | O3 | 111.1° | 109.6° |
C2 | C3 | C4 | 110.3° | 109.1° |
C2 | C3 | H3 | 108.1° | 109.5° |
C3 | C2 | H2 | 106.2° | 109.5° |
O3 | C3 | C4 | 110.1° | 109.5° |
O3 | C3 | H3 | 109.2° | 109.5° |
C3 | O3 | HO3 | 109.5° | 114.0° |
C1 | O5 | C5 | 114.5° | 114.1° |
O5 | C1 | H1 | 108.3° | 109.5° |
C3 | C4 | O4 | 110.1° | 109.5° |
C3 | C4 | C5 | 108.7° | 109.1° |
C3 | C4 | H4 | 108.1° | 109.5° |
C4 | C3 | H3 | 107.9° | 109.5° |
O4 | C4 | C5 | 112.1° | 109.5° |
O4 | C4 | H4 | 109.4° | 109.5° |
C4 | O4 | HO4 | 109.5° | 114.0° |
O5 | C5 | C4 | 111.1° | 109.4° |
O5 | C5 | C6 | 109.2° | 109.5° |
O5 | C5 | H5 | 109.2° | 109.5° |
C4 | C5 | C6 | 110.9° | 109.4° |
C5 | C4 | H4 | 108.2° | 109.6° |
C4 | C5 | H5 | 108.1° | 109.4° |
C5 | C6 | O6A | 117.9° | 120.0° |
C5 | C6 | O6B | 116.2° | 120.0° |
C6 | C5 | H5 | 108.1° | 109.5° |
O6A | C6 | O6B | 126.0° | 120.0° |
C6 | O6B | HO6B | 109.5° | 117.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
OBC | SBB | OBE | OBA | 121.9° | 122.9° |
OBC | SBB | OBE | O2 | 118.3° | 123.0° |
OBC | SBB | OBA | O2 | 116.9° | 113.6° |
OBC | SBB | O2 | C2 | 149.2° | 38.5° |
OBC | SBB | OBA | H15 | 0.0° | 66.5° |
OBE | SBB | OBA | O2 | 120.9° | 113.5° |
OBE | SBB | O2 | C2 | 90.6° | 171.5° |
OBE | SBB | OBA | H15 | 122.2° | 66.4° |
OBA | SBB | O2 | C2 | 30.6° | 75.0° |
SBB | O2 | C2 | C1 | 104.8° | 95.0° |
SBB | O2 | C2 | C3 | 129.6° | 145.3° |
SBB | O2 | C2 | H2 | 13.6° | 25.2° |
O2 | SBB | OBA | H15 | 116.9° | 179.9° |
O2 | C2 | C1 | O1 | 50.6° | 62.5° |
O2 | C2 | C1 | C3 | 127.3° | 119.9° |
O2 | C2 | C1 | H2 | 119.0° | 120.2° |
O2 | C2 | C3 | H2 | 116.4° | 120.2° |
O2 | C2 | C3 | O3 | 48.8° | 63.2° |
O2 | C2 | C1 | O5 | 174.7° | 177.5° |
O2 | C2 | C3 | C4 | 171.2° | 176.9° |
O2 | C2 | C3 | H3 | 71.1° | 57.0° |
O2 | C2 | C1 | H1 | 68.1° | 57.5° |
O1 | C1 | C2 | O5 | 124.1° | 120.0° |
O1 | C1 | C2 | H1 | 118.6° | 120.0° |
O1 | C1 | C2 | C3 | 177.9° | 177.6° |
O1 | C1 | O5 | H1 | 119.0° | 120.1° |
O1 | C1 | O5 | C5 | 176.7° | 178.9° |
O1 | C1 | C2 | H2 | 68.4° | 57.7° |
C1 | C2 | C3 | H2 | 113.6° | 119.9° |
C1 | C2 | C3 | O3 | 178.8° | 176.9° |
C2 | C1 | O5 | H1 | 116.5° | 120.0° |
C1 | C2 | C3 | C4 | 58.8° | 57.0° |
C2 | C1 | O5 | C5 | 58.8° | 61.2° |
C1 | C2 | C3 | H3 | 58.9° | 62.9° |
C2 | C1 | O1 | HO1 | 180.0° | 179.9° |
C2 | C3 | O3 | C4 | 122.5° | 119.7° |
C2 | C3 | O3 | H3 | 119.2° | 120.2° |
C3 | C2 | C1 | O5 | 58.0° | 57.6° |
C2 | C3 | C4 | H3 | 117.9° | 119.9° |
C2 | C3 | C4 | O4 | 66.1° | 63.0° |
C2 | C3 | C4 | C5 | 57.1° | 56.9° |
C2 | C3 | C4 | H4 | 174.4° | 176.9° |
C3 | C2 | C1 | H1 | 59.2° | 62.4° |
C2 | C3 | O3 | HO3 | 180.0° | 179.7° |
O3 | C3 | C4 | H3 | 119.1° | 120.1° |
O3 | C3 | C4 | O4 | 56.9° | 57.0° |
O3 | C3 | C4 | C5 | 179.9° | 176.9° |
O3 | C3 | C4 | H4 | 62.6° | 63.1° |
O3 | C3 | C2 | H2 | 67.6° | 57.0° |
C1 | O5 | C5 | C4 | 57.6° | 61.2° |
C1 | O5 | C5 | C6 | 179.7° | 178.9° |
C1 | O5 | C5 | H5 | 61.6° | 58.8° |
O5 | C1 | C2 | H2 | 55.7° | 62.3° |
O5 | C1 | O1 | HO1 | 56.8° | 60.0° |
C3 | C4 | O4 | C5 | 121.2° | 119.7° |
C3 | C4 | O4 | H4 | 118.7° | 120.1° |
C3 | C4 | C5 | O5 | 54.7° | 57.6° |
C3 | C4 | C5 | H4 | 117.2° | 119.9° |
C3 | C4 | C5 | C6 | 176.4° | 177.6° |
C3 | C4 | C5 | H5 | 65.2° | 62.5° |
C4 | C3 | C2 | H2 | 54.7° | 63.0° |
C4 | C3 | O3 | HO3 | 57.6° | 60.0° |
C3 | C4 | O4 | HO4 | 180.0° | 179.7° |
O4 | C4 | C5 | O5 | 67.3° | 62.3° |
O4 | C4 | C5 | H4 | 120.8° | 120.2° |
O4 | C4 | C5 | C6 | 54.4° | 57.7° |
O4 | C4 | C5 | H5 | 172.8° | 177.6° |
O4 | C4 | C3 | H3 | 176.0° | 177.2° |
O5 | C5 | C4 | C6 | 121.7° | 120.0° |
O5 | C5 | C4 | H5 | 119.9° | 120.0° |
O5 | C5 | C6 | H5 | 118.8° | 120.1° |
O5 | C5 | C6 | O6A | 21.0° | 4.9° |
O5 | C5 | C6 | O6B | 159.6° | 175.1° |
O5 | C5 | C4 | H4 | 171.9° | 177.5° |
C5 | O5 | C1 | H1 | 57.8° | 58.8° |
C4 | C5 | C6 | H5 | 118.4° | 119.9° |
C4 | C5 | C6 | O6A | 143.8° | 115.1° |
C4 | C5 | C6 | O6B | 36.8° | 65.0° |
C5 | C4 | C3 | H3 | 60.8° | 63.0° |
C5 | C4 | O4 | HO4 | 58.8° | 60.1° |
C5 | C6 | O6A | O6B | 179.3° | 180.0° |
C6 | C5 | C4 | H4 | 66.3° | 62.5° |
C5 | C6 | O6B | HO6B | 179.3° | 179.9° |
O6A | C6 | C5 | H5 | 97.8° | 125.0° |
O6A | C6 | O6B | HO6B | 0.0° | 0.0° |
O6B | C6 | C5 | H5 | 81.6° | 55.0° |
H4 | C4 | C5 | H5 | 52.0° | 57.5° |
H4 | C4 | C3 | H3 | 56.5° | 57.0° |
H4 | C4 | O4 | HO4 | 61.3° | 60.2° |
H3 | C3 | C2 | H2 | 172.5° | 177.2° |
H3 | C3 | O3 | HO3 | 60.8° | 60.1° |
H1 | C1 | C2 | H2 | 172.9° | 177.7° |
H1 | C1 | O1 | HO1 | 62.1° | 60.1° |