PA1
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | O1 | sing | 1.43Å | 1.45Å | |
C1 | C2 | sing | 1.53Å | 1.57Å | |
C1 | O5 | sing | 1.43Å | 1.45Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
C2 | N2 | sing | 1.47Å | 1.49Å | |
C2 | C3 | sing | 1.53Å | 1.54Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
N2 | HN21 | sing | 1.01Å | 1.03Å | |
N2 | HN22 | sing | 1.01Å | 1.03Å | |
C3 | O3 | sing | 1.43Å | 1.43Å | |
C3 | C4 | sing | 1.53Å | 1.54Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
O3 | HO3 | sing | 0.97Å | 0.96Å | |
C4 | O4 | sing | 1.43Å | 1.42Å | |
C4 | C5 | sing | 1.53Å | 1.54Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
O4 | HO4 | sing | 0.97Å | 0.96Å | |
C5 | O5 | sing | 1.43Å | 1.44Å | |
C5 | C6 | sing | 1.53Å | 1.53Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C6 | O6 | sing | 1.43Å | 1.42Å | |
C6 | H61 | sing | 1.09Å | 1.10Å | |
C6 | H62 | sing | 1.09Å | 1.10Å | |
O6 | HO6 | sing | 0.97Å | 0.96Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C1 | C2 | 110.8° | 109.5° |
O1 | C1 | O5 | 109.9° | 109.3° |
O1 | C1 | H1 | 110.1° | 109.4° |
C1 | O1 | HO1 | 110.8° | 106.8° |
C2 | C1 | O5 | 112.6° | 109.8° |
C2 | C1 | H1 | 110.2° | 109.4° |
C1 | C2 | N2 | 114.5° | 109.5° |
C1 | C2 | C3 | 111.6° | 109.1° |
C1 | C2 | H2 | 107.8° | 109.5° |
O5 | C1 | H1 | 103.0° | 109.4° |
C1 | O5 | C5 | 116.2° | 107.6° |
N2 | C2 | C3 | 106.3° | 109.5° |
N2 | C2 | H2 | 108.4° | 109.6° |
C2 | N2 | HN21 | 110.1° | 106.7° |
C2 | N2 | HN22 | 110.1° | 106.7° |
C3 | C2 | H2 | 108.1° | 109.5° |
C2 | C3 | O3 | 110.8° | 109.9° |
C2 | C3 | C4 | 111.1° | 108.7° |
C2 | C3 | H3 | 106.6° | 109.5° |
HN21 | N2 | HN22 | 105.6° | 106.6° |
O3 | C3 | C4 | 109.4° | 109.6° |
O3 | C3 | H3 | 109.3° | 109.6° |
C3 | O3 | HO3 | 106.0° | 106.9° |
C4 | C3 | H3 | 109.6° | 109.5° |
C3 | C4 | O4 | 110.2° | 109.7° |
C3 | C4 | C5 | 110.7° | 109.1° |
C3 | C4 | H4 | 106.2° | 109.4° |
O4 | C4 | C5 | 112.5° | 109.6° |
O4 | C4 | H4 | 111.1° | 109.5° |
C4 | O4 | HO4 | 105.9° | 106.9° |
C5 | C4 | H4 | 105.8° | 109.5° |
C4 | C5 | O5 | 106.9° | 109.8° |
C4 | C5 | C6 | 114.2° | 109.4° |
C4 | C5 | H5 | 111.5° | 109.4° |
O5 | C5 | C6 | 107.9° | 109.4° |
O5 | C5 | H5 | 107.7° | 109.5° |
C6 | C5 | H5 | 108.4° | 109.3° |
C5 | C6 | O6 | 111.2° | 109.5° |
C5 | C6 | H61 | 109.4° | 109.5° |
C5 | C6 | H62 | 110.5° | 109.4° |
O6 | C6 | H61 | 109.9° | 109.5° |
O6 | C6 | H62 | 109.6° | 109.4° |
C6 | O6 | HO6 | 106.0° | 106.8° |
H61 | C6 | H62 | 106.0° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | C2 | O5 | 123.5° | 120.0° |
O1 | C1 | C2 | H1 | 122.1° | 119.9° |
O1 | C1 | O5 | H1 | 117.3° | 119.8° |
O1 | C1 | C2 | N2 | 41.2° | 61.1° |
O1 | C1 | C2 | C3 | 79.6° | 58.8° |
O1 | C1 | C2 | H2 | 161.8° | 178.7° |
O1 | C1 | O5 | C5 | 70.4° | 52.5° |
C2 | C1 | O5 | H1 | 118.6° | 120.1° |
C2 | C1 | O1 | HO1 | 180.0° | 180.0° |
C1 | C2 | N2 | C3 | 123.7° | 119.7° |
C1 | C2 | N2 | H2 | 120.3° | 120.2° |
C1 | C2 | C3 | H2 | 118.4° | 119.9° |
C1 | C2 | N2 | HN21 | 179.2° | 60.2° |
C1 | C2 | N2 | HN22 | 63.2° | 173.9° |
C1 | C2 | C3 | O3 | 168.5° | 173.5° |
C1 | C2 | C3 | C4 | 46.7° | 53.5° |
C1 | C2 | C3 | H3 | 72.6° | 66.0° |
C2 | C1 | O5 | C5 | 53.7° | 67.6° |
O5 | C1 | O1 | HO1 | 54.9° | 59.8° |
O5 | C1 | C2 | N2 | 164.7° | 178.9° |
O5 | C1 | C2 | C3 | 44.0° | 61.2° |
O5 | C1 | C2 | H2 | 74.6° | 58.7° |
C1 | O5 | C5 | C4 | 61.4° | 67.6° |
C1 | O5 | C5 | C6 | 175.4° | 172.3° |
C1 | O5 | C5 | H5 | 58.6° | 52.5° |
H1 | C1 | O1 | HO1 | 57.9° | 60.0° |
H1 | C1 | C2 | N2 | 80.9° | 58.8° |
H1 | C1 | C2 | C3 | 158.3° | 178.7° |
H1 | C1 | C2 | H2 | 39.7° | 61.3° |
H1 | C1 | O5 | C5 | 172.3° | 172.3° |
N2 | C2 | C3 | H2 | 116.2° | 120.2° |
C2 | N2 | HN21 | HN22 | 118.8° | 113.7° |
N2 | C2 | C3 | O3 | 66.0° | 66.6° |
N2 | C2 | C3 | C4 | 172.1° | 173.4° |
N2 | C2 | C3 | H3 | 52.8° | 53.9° |
C3 | C2 | N2 | HN21 | 55.5° | 179.9° |
C3 | C2 | N2 | HN22 | 60.5° | 66.4° |
C2 | C3 | O3 | C4 | 122.8° | 119.4° |
C2 | C3 | O3 | H3 | 117.2° | 120.3° |
C2 | C3 | C4 | H3 | 117.5° | 119.6° |
C2 | C3 | O3 | HO3 | 61.8° | 60.6° |
C2 | C3 | C4 | O4 | 178.1° | 173.6° |
C2 | C3 | C4 | C5 | 56.7° | 53.5° |
C2 | C3 | C4 | H4 | 57.7° | 66.3° |
H2 | C2 | N2 | HN21 | 60.5° | 60.0° |
H2 | C2 | N2 | HN22 | 176.5° | 53.8° |
H2 | C2 | C3 | O3 | 50.1° | 53.6° |
H2 | C2 | C3 | C4 | 71.7° | 66.4° |
H2 | C2 | C3 | H3 | 169.0° | 174.0° |
O3 | C3 | C4 | H3 | 119.9° | 120.3° |
O3 | C3 | C4 | O4 | 55.5° | 66.3° |
O3 | C3 | C4 | C5 | 179.3° | 173.7° |
O3 | C3 | C4 | H4 | 64.9° | 53.8° |
C4 | C3 | O3 | HO3 | 61.0° | 180.0° |
C3 | C4 | O4 | C5 | 124.2° | 119.8° |
C3 | C4 | O4 | H4 | 117.4° | 120.1° |
C3 | C4 | C5 | H4 | 114.6° | 119.8° |
C3 | C4 | O4 | HO4 | 62.2° | 179.7° |
C3 | C4 | C5 | O5 | 61.6° | 61.1° |
C3 | C4 | C5 | C6 | 179.1° | 178.7° |
C3 | C4 | C5 | H5 | 55.8° | 59.0° |
H3 | C3 | O3 | HO3 | 179.0° | 59.7° |
H3 | C3 | C4 | O4 | 64.4° | 54.0° |
H3 | C3 | C4 | C5 | 60.8° | 66.1° |
H3 | C3 | C4 | H4 | 175.2° | 174.1° |
O4 | C4 | C5 | H4 | 121.5° | 120.1° |
O4 | C4 | C5 | O5 | 174.5° | 178.7° |
O4 | C4 | C5 | C6 | 55.2° | 58.6° |
O4 | C4 | C5 | H5 | 68.1° | 61.1° |
C5 | C4 | O4 | HO4 | 62.0° | 59.9° |
C4 | C5 | O5 | C6 | 123.3° | 120.1° |
C4 | C5 | O5 | H5 | 119.9° | 120.1° |
C4 | C5 | C6 | H5 | 125.0° | 119.8° |
C4 | C5 | C6 | O6 | 66.9° | 179.7° |
C4 | C5 | C6 | H61 | 171.5° | 59.6° |
C4 | C5 | C6 | H62 | 55.1° | 60.4° |
H4 | C4 | O4 | HO4 | 179.6° | 60.2° |
H4 | C4 | C5 | O5 | 53.0° | 58.6° |
H4 | C4 | C5 | C6 | 66.2° | 61.5° |
H4 | C4 | C5 | H5 | 170.5° | 178.8° |
O5 | C5 | C6 | H5 | 116.3° | 119.9° |
O5 | C5 | C6 | O6 | 174.4° | 60.0° |
O5 | C5 | C6 | H61 | 52.8° | 180.0° |
O5 | C5 | C6 | H62 | 63.6° | 60.0° |
C5 | C6 | O6 | H61 | 121.3° | 120.1° |
C5 | C6 | O6 | H62 | 122.5° | 119.9° |
C5 | C6 | H61 | H62 | 119.2° | 120.0° |
C5 | C6 | O6 | HO6 | 59.5° | 180.0° |
H5 | C5 | C6 | O6 | 58.1° | 59.9° |
H5 | C5 | C6 | H61 | 63.6° | 60.2° |
H5 | C5 | C6 | H62 | 179.9° | 179.9° |
O6 | C6 | H61 | H62 | 118.4° | 120.0° |
H61 | C6 | O6 | HO6 | 61.8° | 59.9° |
H62 | C6 | O6 | HO6 | 177.9° | 60.0° |