Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O5 | C1 | sing | 1.43Å | 1.38Å | |
C2 | C1 | sing | 1.53Å | 1.49Å | |
C1 | O1 | sing | 1.43Å | 1.38Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C3 | C2 | sing | 1.53Å | 1.49Å | |
C2 | N2 | sing | 1.47Å | 1.44Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C4 | C3 | sing | 1.53Å | 1.48Å | |
C3 | O3 | sing | 1.43Å | 1.38Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
O4 | C4 | sing | 1.43Å | 1.36Å | |
C4 | C5 | sing | 1.53Å | 1.57Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C6 | C5 | sing | 1.53Å | 1.59Å | |
C5 | O5 | sing | 1.43Å | 1.47Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C6 | O6 | sing | 1.43Å | 1.38Å | |
C6 | H61 | sing | 1.09Å | 1.10Å | |
C6 | H62 | sing | 1.09Å | 1.10Å | |
N2 | S12 | sing | 1.66Å | 1.63Å | |
N2 | HN21 | sing | 0.97Å | 1.00Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
S16 | O6 | sing | 1.52Å | 1.47Å | |
O13 | S12 | doub | 1.42Å | 1.44Å | |
O14 | S12 | doub | 1.42Å | 1.44Å | |
S12 | O15 | sing | 1.52Å | 1.47Å | |
O15 | HO15 | sing | 0.97Å | 0.95Å | |
O19 | S16 | doub | 1.42Å | 1.47Å | |
S16 | O17 | doub | 1.42Å | 1.44Å | |
S16 | O18 | sing | 1.52Å | 1.44Å | |
O18 | HO18 | 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) |
O5 | C1 | C2 | 109.0° | 109.5° |
O5 | C1 | O1 | 109.9° | 109.5° |
O5 | C1 | H1 | 110.0° | 109.5° |
C1 | O5 | C5 | 117.1° | 114.1° |
C2 | C1 | O1 | 109.6° | 109.5° |
C2 | C1 | H1 | 108.4° | 109.5° |
C1 | C2 | C3 | 109.2° | 109.1° |
C1 | C2 | N2 | 109.8° | 109.5° |
C1 | C2 | H2 | 109.2° | 109.5° |
O1 | C1 | H1 | 110.0° | 109.5° |
C1 | O1 | HO1 | 109.5° | 114.0° |
C3 | C2 | N2 | 109.6° | 109.5° |
C3 | C2 | H2 | 109.1° | 109.6° |
C2 | C3 | C4 | 109.7° | 109.0° |
C2 | C3 | O3 | 109.5° | 109.5° |
C2 | C3 | H3 | 107.2° | 109.6° |
N2 | C2 | H2 | 109.9° | 109.6° |
C2 | N2 | S12 | 110.4° | 120.0° |
C2 | N2 | HN21 | 109.2° | 120.0° |
C4 | C3 | O3 | 114.1° | 109.5° |
C4 | C3 | H3 | 107.3° | 109.6° |
C3 | C4 | O4 | 113.3° | 109.5° |
C3 | C4 | C5 | 107.6° | 109.1° |
C3 | C4 | H4 | 109.3° | 109.6° |
O3 | C3 | H3 | 108.7° | 109.6° |
C3 | O3 | HO3 | 109.5° | 114.0° |
O4 | C4 | C5 | 107.1° | 109.5° |
O4 | C4 | H4 | 111.1° | 109.5° |
C4 | O4 | HO4 | 109.5° | 114.0° |
C5 | C4 | H4 | 108.1° | 109.6° |
C4 | C5 | C6 | 114.1° | 109.4° |
C4 | C5 | O5 | 113.3° | 109.4° |
C4 | C5 | H5 | 103.9° | 109.5° |
C6 | C5 | O5 | 115.2° | 109.5° |
C6 | C5 | H5 | 103.8° | 109.5° |
C5 | C6 | O6 | 107.8° | 109.4° |
C5 | C6 | H61 | 109.9° | 109.5° |
C5 | C6 | H62 | 109.9° | 109.5° |
O5 | C5 | H5 | 104.8° | 109.5° |
O6 | C6 | H61 | 109.9° | 109.5° |
O6 | C6 | H62 | 109.9° | 109.5° |
C6 | O6 | S16 | 120.6° | 114.0° |
H61 | C6 | H62 | 109.5° | 109.6° |
S12 | N2 | HN21 | 109.2° | 120.0° |
N2 | S12 | O13 | 109.9° | 106.4° |
N2 | S12 | O14 | 109.1° | 106.4° |
N2 | S12 | O15 | 109.4° | 107.2° |
O6 | S16 | O19 | 109.5° | 106.4° |
O6 | S16 | O17 | 108.0° | 106.4° |
O6 | S16 | O18 | 109.6° | 107.3° |
O13 | S12 | O14 | 109.0° | 123.1° |
O13 | S12 | O15 | 109.3° | 106.4° |
O14 | S12 | O15 | 110.3° | 106.4° |
S12 | O15 | HO15 | 109.5° | 114.0° |
O19 | S16 | O17 | 109.7° | 123.2° |
O19 | S16 | O18 | 109.9° | 106.4° |
O17 | S16 | O18 | 110.1° | 106.4° |
S16 | O18 | HO18 | 109.5° | 114.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O5 | C1 | C2 | O1 | 120.3° | 120.0° |
O5 | C1 | C2 | H1 | 119.7° | 120.0° |
O5 | C1 | O1 | H1 | 121.2° | 120.0° |
O5 | C1 | C2 | C3 | 62.8° | 57.6° |
O5 | C1 | C2 | N2 | 177.0° | 177.5° |
O5 | C1 | C2 | H2 | 56.4° | 62.3° |
C1 | O5 | C5 | C4 | 46.3° | 61.2° |
C1 | O5 | C5 | C6 | 179.7° | 178.9° |
C1 | O5 | C5 | H5 | 66.3° | 58.8° |
O5 | C1 | O1 | HO1 | 180.0° | 60.0° |
C2 | C1 | O1 | H1 | 119.1° | 120.0° |
C1 | C2 | C3 | N2 | 120.3° | 119.9° |
C1 | C2 | C3 | H2 | 119.3° | 119.9° |
C1 | C2 | N2 | H2 | 120.1° | 120.1° |
C1 | C2 | C3 | C4 | 66.7° | 57.0° |
C1 | C2 | C3 | O3 | 167.4° | 176.8° |
C1 | C2 | C3 | H3 | 49.6° | 63.0° |
C2 | C1 | O5 | C5 | 53.7° | 61.2° |
C1 | C2 | N2 | S12 | 111.4° | 95.0° |
C1 | C2 | N2 | HN21 | 128.5° | 85.0° |
C2 | C1 | O1 | HO1 | 60.3° | 180.0° |
O1 | C1 | C2 | C3 | 57.4° | 62.4° |
O1 | C1 | C2 | N2 | 62.7° | 57.5° |
O1 | C1 | C2 | H2 | 176.7° | 177.7° |
O1 | C1 | O5 | C5 | 66.4° | 58.8° |
H1 | C1 | C2 | C3 | 177.5° | 177.6° |
H1 | C1 | C2 | N2 | 57.3° | 62.5° |
H1 | C1 | C2 | H2 | 63.3° | 57.7° |
H1 | C1 | O5 | C5 | 172.4° | 178.8° |
H1 | C1 | O1 | HO1 | 58.8° | 60.0° |
C3 | C2 | N2 | H2 | 119.9° | 120.2° |
C2 | C3 | C4 | O3 | 123.3° | 119.8° |
C2 | C3 | C4 | H3 | 116.2° | 119.9° |
C2 | C3 | O3 | H3 | 116.8° | 120.2° |
C2 | C3 | C4 | O4 | 174.1° | 176.9° |
C2 | C3 | C4 | C5 | 55.9° | 57.0° |
C2 | C3 | C4 | H4 | 61.3° | 62.9° |
C3 | C2 | N2 | S12 | 128.7° | 145.3° |
C3 | C2 | N2 | HN21 | 8.6° | 34.7° |
C2 | C3 | O3 | HO3 | 180.0° | 180.0° |
N2 | C2 | C3 | C4 | 173.0° | 176.9° |
N2 | C2 | C3 | O3 | 47.0° | 63.3° |
N2 | C2 | C3 | H3 | 70.8° | 56.9° |
C2 | N2 | S12 | HN21 | 120.1° | 180.0° |
C2 | N2 | S12 | O13 | 65.3° | 178.5° |
C2 | N2 | S12 | O14 | 54.1° | 48.6° |
C2 | N2 | S12 | O15 | 174.8° | 65.0° |
H2 | C2 | C3 | C4 | 52.6° | 62.9° |
H2 | C2 | C3 | O3 | 73.4° | 56.9° |
H2 | C2 | C3 | H3 | 168.9° | 177.1° |
H2 | C2 | N2 | S12 | 8.8° | 25.1° |
H2 | C2 | N2 | HN21 | 111.3° | 154.9° |
C4 | C3 | O3 | H3 | 119.7° | 120.3° |
C3 | C4 | O4 | C5 | 118.5° | 119.7° |
C3 | C4 | O4 | H4 | 123.5° | 120.2° |
C3 | C4 | C5 | H4 | 117.9° | 120.0° |
C3 | C4 | C5 | C6 | 179.6° | 177.6° |
C3 | C4 | C5 | O5 | 45.1° | 57.7° |
C3 | C4 | C5 | H5 | 68.1° | 62.3° |
C4 | C3 | O3 | HO3 | 56.6° | 60.5° |
C3 | C4 | O4 | HO4 | 180.0° | 179.9° |
O3 | C3 | C4 | O4 | 62.5° | 63.3° |
O3 | C3 | C4 | C5 | 179.2° | 176.9° |
O3 | C3 | C4 | H4 | 62.0° | 56.9° |
H3 | C3 | C4 | O4 | 58.0° | 57.0° |
H3 | C3 | C4 | C5 | 60.3° | 62.9° |
H3 | C3 | C4 | H4 | 177.5° | 177.1° |
H3 | C3 | O3 | HO3 | 63.2° | 59.8° |
O4 | C4 | C5 | H4 | 119.9° | 120.2° |
O4 | C4 | C5 | C6 | 58.2° | 62.5° |
O4 | C4 | C5 | O5 | 167.3° | 177.5° |
O4 | C4 | C5 | H5 | 54.1° | 57.6° |
C4 | C5 | C6 | O5 | 133.6° | 119.9° |
C4 | C5 | C6 | H5 | 112.4° | 120.0° |
C4 | C5 | O5 | H5 | 112.6° | 120.0° |
C4 | C5 | C6 | O6 | 149.0° | 175.0° |
C4 | C5 | C6 | H61 | 29.3° | 55.1° |
C4 | C5 | C6 | H62 | 91.3° | 65.0° |
C5 | C4 | O4 | HO4 | 61.4° | 60.3° |
H4 | C4 | C5 | C6 | 61.6° | 57.6° |
H4 | C4 | C5 | O5 | 72.9° | 62.3° |
H4 | C4 | C5 | H5 | 173.9° | 177.7° |
H4 | C4 | O4 | HO4 | 56.5° | 59.9° |
C6 | C5 | O5 | H5 | 113.4° | 120.1° |
C5 | C6 | O6 | H61 | 119.7° | 120.0° |
C5 | C6 | O6 | H62 | 119.7° | 120.0° |
C5 | C6 | H61 | H62 | 120.8° | 120.0° |
C5 | C6 | O6 | S16 | 108.5° | 180.0° |
O5 | C5 | C6 | O6 | 77.4° | 65.1° |
O5 | C5 | C6 | H61 | 162.9° | 175.0° |
O5 | C5 | C6 | H62 | 42.3° | 54.9° |
H5 | C5 | C6 | O6 | 36.6° | 55.0° |
H5 | C5 | C6 | H61 | 83.1° | 65.0° |
H5 | C5 | C6 | H62 | 156.3° | 174.9° |
O6 | C6 | H61 | H62 | 120.8° | 120.0° |
C6 | O6 | S16 | O19 | 61.8° | 171.4° |
C6 | O6 | S16 | O17 | 178.8° | 38.6° |
C6 | O6 | S16 | O18 | 58.9° | 75.0° |
H61 | C6 | O6 | S16 | 11.2° | 60.1° |
H62 | C6 | O6 | S16 | 131.8° | 60.0° |
N2 | S12 | O13 | O14 | 119.4° | 122.9° |
N2 | S12 | O13 | O15 | 120.0° | 114.1° |
N2 | S12 | O14 | O15 | 120.1° | 114.1° |
N2 | S12 | O15 | HO15 | 120.3° | 180.0° |
HN21 | N2 | S12 | O13 | 54.9° | 1.5° |
HN21 | N2 | S12 | O14 | 174.2° | 131.4° |
HN21 | N2 | S12 | O15 | 65.1° | 115.0° |
O6 | S16 | O19 | O17 | 118.3° | 122.9° |
O6 | S16 | O19 | O18 | 120.5° | 114.1° |
O6 | S16 | O17 | O18 | 119.6° | 114.1° |
O6 | S16 | O18 | HO18 | 118.6° | 180.0° |
O13 | S12 | O14 | O15 | 120.0° | 123.0° |
O13 | S12 | O15 | HO15 | 0.0° | 66.5° |
O14 | S12 | O15 | HO15 | 119.8° | 66.4° |
O19 | S16 | O17 | O18 | 121.1° | 123.0° |
O19 | S16 | O18 | HO18 | 121.0° | 66.4° |
O17 | S16 | O18 | HO18 | 0.0° | 66.5° |