Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C2 | O1 | doub | 1.21Å | 1.22Å | |
C2 | C4 | sing | 1.51Å | 1.51Å | |
C5 | O13 | sing | 1.43Å | 1.43Å | |
C5 | C6 | sing | 1.53Å | 1.55Å | |
C5 | C4 | sing | 1.53Å | 1.53Å | |
C6 | O14 | sing | 1.43Å | 1.44Å | |
C6 | C7 | sing | 1.53Å | 1.53Å | |
C7 | O8 | sing | 1.43Å | 1.43Å | |
O8 | P9 | sing | 1.61Å | 1.61Å | |
P9 | O12 | sing | 1.61Å | 1.51Å | |
P9 | O11 | sing | 1.61Å | 1.52Å | |
P9 | O10 | doub | 1.48Å | 1.51Å | |
O4 | C4 | sing | 1.43Å | 1.43Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
O13 | H13 | sing | 0.97Å | 0.95Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
O14 | H14 | sing | 0.97Å | 0.95Å | |
C7 | H7C1 | sing | 1.09Å | 1.10Å | |
C7 | H7C2 | sing | 1.09Å | 1.10Å | |
O12 | H12 | sing | 0.97Å | 0.95Å | |
O4 | HA | sing | 0.97Å | 0.95Å | |
O11 | H11 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C2 | C4 | 119.8° | 120.0° |
O1 | C2 | H2 | 120.1° | 120.0° |
C2 | C4 | C5 | 110.5° | 109.5° |
C2 | C4 | O4 | 109.1° | 109.5° |
C4 | C2 | H2 | 120.1° | 120.0° |
C2 | C4 | H4 | 109.2° | 109.5° |
O13 | C5 | C6 | 109.2° | 109.5° |
O13 | C5 | C4 | 108.7° | 109.5° |
O13 | C5 | H5 | 112.2° | 109.5° |
C5 | O13 | H13 | 109.5° | 114.0° |
C6 | C5 | C4 | 114.7° | 109.5° |
C5 | C6 | O14 | 113.0° | 109.5° |
C5 | C6 | C7 | 112.6° | 109.5° |
C6 | C5 | H5 | 105.8° | 109.4° |
C5 | C6 | H6 | 104.1° | 109.4° |
C5 | C4 | O4 | 109.9° | 109.5° |
C5 | C4 | H4 | 108.3° | 109.5° |
C4 | C5 | H5 | 106.3° | 109.5° |
O14 | C6 | C7 | 107.7° | 109.5° |
O14 | C6 | H6 | 109.4° | 109.5° |
C6 | O14 | H14 | 109.5° | 114.0° |
C6 | C7 | O8 | 109.9° | 109.5° |
C7 | C6 | H6 | 109.9° | 109.5° |
C6 | C7 | H7C1 | 109.3° | 109.4° |
C6 | C7 | H7C2 | 109.2° | 109.4° |
C7 | O8 | P9 | 120.8° | 123.0° |
O8 | C7 | H7C1 | 109.3° | 109.4° |
O8 | C7 | H7C2 | 109.3° | 109.5° |
O8 | P9 | O12 | 103.5° | 109.5° |
O8 | P9 | O11 | 104.4° | 109.5° |
O8 | P9 | O10 | 103.9° | 109.4° |
O12 | P9 | O11 | 114.6° | 109.5° |
O12 | P9 | O10 | 114.2° | 109.5° |
P9 | O12 | H12 | 109.5° | 114.0° |
O11 | P9 | O10 | 114.4° | 109.5° |
P9 | O11 | H11 | 109.5° | 114.0° |
O4 | C4 | H4 | 109.8° | 109.5° |
C4 | O4 | HA | 109.5° | 114.0° |
H7C1 | C7 | H7C2 | 109.8° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C2 | C4 | H2 | 180.0° | 179.7° |
O1 | C2 | C4 | C5 | 148.8° | 120.0° |
O1 | C2 | C4 | O4 | 90.3° | 0.0° |
O1 | C2 | C4 | H4 | 29.7° | 120.0° |
C2 | C4 | C5 | O13 | 52.5° | 60.0° |
C2 | C4 | C5 | C6 | 175.0° | 180.0° |
C2 | C4 | C5 | O4 | 120.4° | 120.0° |
C2 | C4 | C5 | H4 | 119.6° | 120.0° |
C2 | C4 | O4 | H4 | 119.6° | 120.0° |
C2 | C4 | C5 | H5 | 68.4° | 60.1° |
C2 | C4 | O4 | HA | 167.2° | 60.0° |
O13 | C5 | C6 | C4 | 122.2° | 120.0° |
O13 | C5 | C6 | H5 | 120.9° | 120.0° |
O13 | C5 | C4 | H5 | 120.9° | 120.0° |
O13 | C5 | C6 | O14 | 108.3° | 180.0° |
O13 | C5 | C6 | C7 | 129.4° | 60.0° |
O13 | C5 | C4 | O4 | 173.0° | 180.0° |
O13 | C5 | C4 | H4 | 67.0° | 60.0° |
O13 | C5 | C6 | H6 | 10.4° | 60.0° |
C6 | C5 | C4 | H5 | 116.6° | 119.9° |
C5 | C6 | O14 | C7 | 125.1° | 120.0° |
C5 | C6 | O14 | H6 | 115.5° | 120.0° |
C5 | C6 | C7 | H6 | 115.6° | 119.9° |
C5 | C6 | C7 | O8 | 131.6° | 174.9° |
C6 | C5 | C4 | O4 | 64.5° | 60.0° |
C6 | C5 | C4 | H4 | 55.5° | 60.0° |
C6 | C5 | O13 | H13 | 106.9° | 60.0° |
C5 | C6 | O14 | H14 | 124.1° | 60.0° |
C5 | C6 | C7 | H7C1 | 11.6° | 55.0° |
C5 | C6 | C7 | H7C2 | 108.6° | 65.0° |
C4 | C5 | C6 | O14 | 13.9° | 60.0° |
C4 | C5 | C6 | C7 | 108.4° | 180.0° |
C5 | C4 | O4 | H4 | 119.1° | 120.0° |
C5 | C4 | C2 | H2 | 31.2° | 59.7° |
C4 | C5 | O13 | H13 | 18.9° | 60.0° |
C4 | C5 | C6 | H6 | 132.6° | 60.0° |
C5 | C4 | O4 | HA | 71.5° | 60.1° |
O14 | C6 | C7 | H6 | 119.1° | 120.0° |
O14 | C6 | C7 | O8 | 103.1° | 65.0° |
O14 | C6 | C5 | H5 | 130.8° | 60.0° |
O14 | C6 | C7 | H7C1 | 136.9° | 175.0° |
O14 | C6 | C7 | H7C2 | 16.7° | 55.0° |
C6 | C7 | O8 | H7C1 | 120.0° | 120.0° |
C6 | C7 | O8 | H7C2 | 119.8° | 120.0° |
C6 | C7 | O8 | P9 | 134.4° | 180.0° |
C7 | C6 | C5 | H5 | 8.4° | 60.0° |
C7 | C6 | O14 | H14 | 1.0° | 60.1° |
C6 | C7 | H7C1 | H7C2 | 119.8° | 120.0° |
C7 | O8 | P9 | O12 | 53.1° | 64.9° |
C7 | O8 | P9 | O11 | 173.3° | 175.0° |
C7 | O8 | P9 | O10 | 66.5° | 55.0° |
O8 | C7 | C6 | H6 | 16.0° | 55.0° |
O8 | C7 | H7C1 | H7C2 | 119.8° | 120.1° |
O8 | P9 | O12 | O11 | 113.0° | 120.0° |
O8 | P9 | O12 | O10 | 112.3° | 120.0° |
O8 | P9 | O11 | O10 | 112.9° | 120.0° |
P9 | O8 | C7 | H7C1 | 14.4° | 60.1° |
P9 | O8 | C7 | H7C2 | 105.8° | 59.9° |
O8 | P9 | O12 | H12 | 79.8° | 60.0° |
O8 | P9 | O11 | H11 | 81.4° | 180.0° |
O12 | P9 | O11 | O10 | 134.6° | 120.0° |
O12 | P9 | O11 | H11 | 166.0° | 60.0° |
O11 | P9 | O12 | H12 | 33.2° | 60.0° |
O10 | P9 | O12 | H12 | 167.9° | 180.0° |
O10 | P9 | O11 | H11 | 31.4° | 60.0° |
O4 | C4 | C2 | H2 | 89.7° | 179.7° |
O4 | C4 | C5 | H5 | 52.0° | 60.0° |
H2 | C2 | C4 | H4 | 150.3° | 60.3° |
H4 | C4 | C5 | H5 | 172.0° | 180.0° |
H4 | C4 | O4 | HA | 47.6° | 179.9° |
H5 | C5 | O13 | H13 | 136.2° | 180.0° |
H5 | C5 | C6 | H6 | 110.5° | NaN° |
H6 | C6 | O14 | H14 | 120.4° | 179.9° |
H6 | C6 | C7 | H7C1 | 104.0° | 64.9° |
H6 | C6 | C7 | H7C2 | 135.8° | 175.1° |