P03
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | O1 | sing | 1.43Å | 1.43Å | |
C1 | C2 | sing | 1.53Å | 1.52Å | |
C2 | O2 | sing | 1.43Å | 1.43Å | |
O2 | C3 | sing | 1.43Å | 1.42Å | |
C3 | C4 | sing | 1.53Å | 1.52Å | |
O3 | C5 | sing | 1.43Å | 1.43Å | |
O3 | C6 | sing | 1.43Å | 1.42Å | |
C4 | C5 | sing | 1.53Å | 1.52Å | |
O4 | C8 | sing | 1.43Å | 1.43Å | |
O4 | C9 | sing | 1.43Å | 1.43Å | |
O5 | C10 | sing | 1.43Å | 1.43Å | |
C6 | C7 | sing | 1.53Å | 1.52Å | |
C7 | C8 | sing | 1.53Å | 1.53Å | |
C9 | C10 | sing | 1.53Å | 1.53Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H1A | sing | 1.09Å | 1.10Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C2 | H2A | sing | 1.09Å | 1.10Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C3 | H3A | sing | 1.09Å | 1.10Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C4 | H4A | sing | 1.09Å | 1.10Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C5 | H5A | sing | 1.09Å | 1.10Å | |
O5 | HO5 | sing | 0.97Å | 0.95Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
C6 | H6A | sing | 1.09Å | 1.10Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C7 | H7A | sing | 1.09Å | 1.10Å | |
C8 | H8 | sing | 1.09Å | 1.10Å | |
C8 | H8A | sing | 1.09Å | 1.10Å | |
C9 | H9 | sing | 1.09Å | 1.10Å | |
C9 | H9A | sing | 1.09Å | 1.10Å | |
C10 | H10 | sing | 1.09Å | 1.10Å | |
C10 | H10A | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C1 | C2 | 108.9° | 109.5° |
O1 | C1 | H1 | 109.6° | 109.5° |
O1 | C1 | H1A | 109.6° | 109.5° |
C1 | O1 | HO1 | 109.5° | 114.0° |
C1 | C2 | O2 | 109.4° | 109.5° |
C2 | C1 | H1 | 109.7° | 109.5° |
C2 | C1 | H1A | 109.6° | 109.4° |
C1 | C2 | H2 | 109.5° | 109.5° |
C1 | C2 | H2A | 109.5° | 109.5° |
C2 | O2 | C3 | 112.1° | 114.0° |
O2 | C2 | H2 | 109.5° | 109.5° |
O2 | C2 | H2A | 109.5° | 109.5° |
O2 | C3 | C4 | 108.5° | 109.5° |
O2 | C3 | H3 | 109.8° | 109.5° |
O2 | C3 | H3A | 109.8° | 109.4° |
C3 | C4 | C5 | 110.1° | 109.5° |
C4 | C3 | H3 | 109.8° | 109.5° |
C4 | C3 | H3A | 109.8° | 109.5° |
C3 | C4 | H4 | 109.2° | 109.5° |
C3 | C4 | H4A | 109.3° | 109.5° |
C5 | O3 | C6 | 111.3° | 114.0° |
O3 | C5 | C4 | 109.0° | 109.5° |
O3 | C5 | H5 | 109.6° | 109.5° |
O3 | C5 | H5A | 109.6° | 109.4° |
O3 | C6 | C7 | 109.6° | 109.5° |
O3 | C6 | H6 | 109.4° | 109.5° |
O3 | C6 | H6A | 109.4° | 109.5° |
C5 | C4 | H4 | 109.3° | 109.5° |
C5 | C4 | H4A | 109.3° | 109.5° |
C4 | C5 | H5 | 109.6° | 109.5° |
C4 | C5 | H5A | 109.6° | 109.5° |
C8 | O4 | C9 | 112.3° | 114.0° |
O4 | C8 | C7 | 110.7° | 109.5° |
O4 | C8 | H8 | 109.1° | 109.5° |
O4 | C8 | H8A | 109.1° | 109.4° |
O4 | C9 | C10 | 110.5° | 109.5° |
O4 | C9 | H9 | 109.1° | 109.5° |
O4 | C9 | H9A | 109.1° | 109.5° |
O5 | C10 | C9 | 109.4° | 109.5° |
C10 | O5 | HO5 | 109.5° | 114.0° |
O5 | C10 | H10 | 109.5° | 109.5° |
O5 | C10 | H10A | 109.5° | 109.5° |
C6 | C7 | C8 | 110.3° | 109.5° |
C7 | C6 | H6 | 109.4° | 109.4° |
C7 | C6 | H6A | 109.4° | 109.5° |
C6 | C7 | H7 | 109.2° | 109.4° |
C6 | C7 | H7A | 109.2° | 109.5° |
C8 | C7 | H7 | 109.2° | 109.5° |
C8 | C7 | H7A | 109.2° | 109.5° |
C7 | C8 | H8 | 109.1° | 109.5° |
C7 | C8 | H8A | 109.1° | 109.5° |
C10 | C9 | H9 | 109.1° | 109.5° |
C10 | C9 | H9A | 109.1° | 109.4° |
C9 | C10 | H10 | 109.5° | 109.5° |
C9 | C10 | H10A | 109.5° | 109.4° |
H1 | C1 | H1A | 109.3° | 109.4° |
H2 | C2 | H2A | 109.4° | 109.4° |
H3 | C3 | H3A | 109.1° | 109.5° |
H4 | C4 | H4A | 109.6° | 109.5° |
H5 | C5 | H5A | 109.3° | 109.4° |
H6 | C6 | H6A | 109.5° | 109.5° |
H7 | C7 | H7A | 109.8° | 109.4° |
H8 | C8 | H8A | 109.9° | 109.5° |
H9 | C9 | H9A | 109.8° | 109.5° |
H10 | C10 | H10A | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | C2 | H1 | 120.0° | 120.0° |
O1 | C1 | C2 | H1A | 120.0° | 120.1° |
O1 | C1 | C2 | O2 | 179.8° | 64.9° |
O1 | C1 | H1 | H1A | 120.2° | 120.0° |
O1 | C1 | C2 | H2 | 59.8° | 175.0° |
O1 | C1 | C2 | H2A | 60.2° | 55.0° |
C1 | C2 | O2 | H2 | 120.0° | 120.0° |
C1 | C2 | O2 | H2A | 120.0° | 120.0° |
C1 | C2 | O2 | C3 | 167.9° | 180.0° |
C2 | C1 | H1 | H1A | 120.2° | 119.9° |
C2 | C1 | O1 | HO1 | 180.0° | 180.0° |
C1 | C2 | H2 | H2A | 120.0° | 120.0° |
C2 | O2 | C3 | C4 | 144.5° | 180.0° |
O2 | C2 | C1 | H1 | 60.2° | 55.1° |
O2 | C2 | C1 | H1A | 59.9° | 175.0° |
O2 | C2 | H2 | H2A | 120.1° | 120.0° |
C2 | O2 | C3 | H3 | 24.5° | 60.0° |
C2 | O2 | C3 | H3A | 95.5° | 60.0° |
O2 | C3 | C4 | H3 | 120.0° | 120.0° |
O2 | C3 | C4 | H3A | 120.0° | 120.0° |
O2 | C3 | C4 | C5 | 87.2° | 180.0° |
C3 | O2 | C2 | H2 | 72.1° | 60.0° |
C3 | O2 | C2 | H2A | 47.9° | 60.0° |
O2 | C3 | H3 | H3A | 120.4° | 120.0° |
O2 | C3 | C4 | H4 | 152.7° | 60.0° |
O2 | C3 | C4 | H4A | 32.8° | 60.0° |
C3 | C4 | C5 | O3 | 61.1° | 180.0° |
C3 | C4 | C5 | H4 | 120.0° | 120.0° |
C3 | C4 | C5 | H4A | 120.0° | 120.0° |
C4 | C3 | H3 | H3A | 120.4° | 120.0° |
C3 | C4 | H4 | H4A | 119.7° | 120.0° |
C3 | C4 | C5 | H5 | 58.9° | 60.0° |
C3 | C4 | C5 | H5A | 178.9° | 60.0° |
O3 | C5 | C4 | H5 | 120.0° | 120.1° |
O3 | C5 | C4 | H5A | 120.0° | 120.0° |
C5 | O3 | C6 | C7 | 114.6° | 180.0° |
O3 | C5 | C4 | H4 | 58.9° | 60.0° |
O3 | C5 | C4 | H4A | 178.9° | 60.0° |
O3 | C5 | H5 | H5A | 120.2° | 120.0° |
C5 | O3 | C6 | H6 | 125.4° | 60.0° |
C5 | O3 | C6 | H6A | 5.4° | 59.9° |
C6 | O3 | C5 | C4 | 166.9° | 180.0° |
O3 | C6 | C7 | H6 | 120.0° | 120.0° |
O3 | C6 | C7 | H6A | 120.0° | 120.0° |
O3 | C6 | C7 | C8 | 137.1° | 180.0° |
C6 | O3 | C5 | H5 | 46.9° | 60.0° |
C6 | O3 | C5 | H5A | 73.1° | 60.0° |
O3 | C6 | H6 | H6A | 119.9° | 120.0° |
O3 | C6 | C7 | H7 | 102.9° | 60.0° |
O3 | C6 | C7 | H7A | 17.1° | 60.0° |
C5 | C4 | C3 | H3 | 32.8° | 60.0° |
C5 | C4 | C3 | H3A | 152.8° | 60.0° |
C5 | C4 | H4 | H4A | 119.7° | 120.0° |
C4 | C5 | H5 | H5A | 120.2° | 120.0° |
O4 | C8 | C7 | C6 | 135.4° | 180.0° |
O4 | C8 | C7 | H8 | 120.0° | 120.0° |
O4 | C8 | C7 | H8A | 120.0° | 120.0° |
C8 | O4 | C9 | C10 | 93.6° | 180.0° |
O4 | C8 | C7 | H7 | 15.4° | 60.0° |
O4 | C8 | C7 | H7A | 104.6° | 60.0° |
O4 | C8 | H8 | H8A | 119.5° | 120.0° |
C8 | O4 | C9 | H9 | 26.4° | 60.0° |
C8 | O4 | C9 | H9A | 146.4° | 60.0° |
O4 | C9 | C10 | O5 | 70.1° | 65.0° |
C9 | O4 | C8 | C7 | 121.6° | 180.0° |
O4 | C9 | C10 | H9 | 120.0° | 120.0° |
O4 | C9 | C10 | H9A | 120.0° | 120.0° |
C9 | O4 | C8 | H8 | 1.6° | 60.0° |
C9 | O4 | C8 | H8A | 118.4° | 60.0° |
O4 | C9 | H9 | H9A | 119.6° | 120.0° |
O4 | C9 | C10 | H10 | 169.9° | 55.0° |
O4 | C9 | C10 | H10A | 49.9° | 175.0° |
O5 | C10 | C9 | H10 | 120.0° | 120.0° |
O5 | C10 | C9 | H10A | 120.0° | 120.0° |
O5 | C10 | C9 | H9 | 169.9° | 55.0° |
O5 | C10 | C9 | H9A | 50.0° | 175.0° |
O5 | C10 | H10 | H10A | 120.0° | 120.0° |
C6 | C7 | C8 | H7 | 120.0° | 120.0° |
C6 | C7 | C8 | H7A | 120.0° | 120.0° |
C7 | C6 | H6 | H6A | 119.9° | 120.0° |
C6 | C7 | H7 | H7A | 119.7° | 120.0° |
C6 | C7 | C8 | H8 | 15.4° | 60.0° |
C6 | C7 | C8 | H8A | 104.6° | 60.0° |
C8 | C7 | C6 | H6 | 17.1° | 60.0° |
C8 | C7 | C6 | H6A | 102.9° | 60.0° |
C8 | C7 | H7 | H7A | 119.7° | 120.0° |
C7 | C8 | H8 | H8A | 119.5° | 120.0° |
C9 | C10 | O5 | HO5 | 180.0° | 180.0° |
C10 | C9 | H9 | H9A | 119.5° | 120.0° |
C9 | C10 | H10 | H10A | 120.0° | 120.0° |
H1 | C1 | O1 | HO1 | 60.0° | 60.0° |
H1 | C1 | C2 | H2 | 179.8° | 65.0° |
H1 | C1 | C2 | H2A | 59.8° | 175.0° |
H1A | C1 | O1 | HO1 | 60.0° | 60.0° |
H1A | C1 | C2 | H2 | 60.2° | 54.9° |
H1A | C1 | C2 | H2A | 179.9° | 65.0° |
H3 | C3 | C4 | H4 | 87.3° | NaN° |
H3 | C3 | C4 | H4A | 152.8° | 60.0° |
H3A | C3 | C4 | H4 | 32.7° | 60.0° |
H3A | C3 | C4 | H4A | 87.2° | 180.0° |
H4 | C4 | C5 | H5 | 178.9° | 60.0° |
H4 | C4 | C5 | H5A | 61.1° | 180.0° |
H4A | C4 | C5 | H5 | 61.1° | 180.0° |
H4A | C4 | C5 | H5A | 58.8° | 60.0° |
HO5 | O5 | C10 | H10 | 60.0° | 60.0° |
HO5 | O5 | C10 | H10A | 60.0° | 60.0° |
H6 | C6 | C7 | H7 | 137.1° | 180.0° |
H6 | C6 | C7 | H7A | 102.9° | 60.0° |
H6A | C6 | C7 | H7 | 17.1° | 60.0° |
H6A | C6 | C7 | H7A | 137.1° | 180.0° |
H7 | C7 | C8 | H8 | 104.5° | 60.0° |
H7 | C7 | C8 | H8A | 135.4° | 180.0° |
H7A | C7 | C8 | H8 | 135.4° | 180.0° |
H7A | C7 | C8 | H8A | 15.4° | 60.0° |
H9 | C9 | C10 | H10 | 49.9° | 175.0° |
H9 | C9 | C10 | H10A | 70.1° | 65.0° |
H9A | C9 | C10 | H10 | 70.1° | 65.0° |
H9A | C9 | C10 | H10A | 170.0° | 55.0° |