KPL
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O2 | C5 | doub | 1.21Å | 1.24Å | |
C5 | C6 | sing | 1.49Å | 1.47Å | |
C5 | C2 | sing | 1.51Å | 1.52Å | |
C6 | O4 | doub | 1.21Å | 1.25Å | |
C6 | O3 | sing | 1.35Å | 1.25Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
C2 | C3 | sing | 1.53Å | 1.54Å | |
C2 | C1 | sing | 1.53Å | 1.54Å | |
C2 | C4 | sing | 1.53Å | 1.55Å | |
C3 | H31 | sing | 1.09Å | 1.11Å | |
C3 | H32 | sing | 1.09Å | 1.11Å | |
C3 | H33 | sing | 1.09Å | 1.11Å | |
C1 | H11 | sing | 1.09Å | 1.11Å | |
C1 | H12 | sing | 1.09Å | 1.11Å | |
C1 | H13 | sing | 1.09Å | 1.12Å | |
C4 | O1 | sing | 1.43Å | 1.42Å | |
C4 | H41 | sing | 1.09Å | 1.11Å | |
C4 | H42 | sing | 1.09Å | 1.11Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O2 | C5 | C6 | 115.1° | 120.0° |
O2 | C5 | C2 | 117.4° | 120.0° |
C6 | C5 | C2 | 127.5° | 120.0° |
C5 | C6 | O4 | 122.2° | 120.0° |
C5 | C6 | O3 | 115.8° | 120.0° |
C5 | C2 | C3 | 103.3° | 109.4° |
C5 | C2 | C1 | 114.0° | 109.4° |
C5 | C2 | C4 | 109.2° | 109.5° |
O4 | C6 | O3 | 122.0° | 120.0° |
C6 | O3 | HO3 | 115.8° | 120.0° |
C3 | C2 | C1 | 110.9° | 109.5° |
C3 | C2 | C4 | 110.5° | 109.5° |
C2 | C3 | H31 | 103.3° | 109.5° |
C2 | C3 | H32 | 114.5° | 109.5° |
C2 | C3 | H33 | 114.5° | 109.5° |
C1 | C2 | C4 | 108.8° | 109.5° |
C2 | C1 | H11 | 114.0° | 109.5° |
C2 | C1 | H12 | 110.5° | 109.5° |
C2 | C1 | H13 | 110.6° | 109.5° |
C2 | C4 | O1 | 113.6° | 109.5° |
C2 | C4 | H41 | 110.7° | 109.5° |
C2 | C4 | H42 | 110.7° | 109.5° |
H31 | C3 | H32 | 114.6° | 109.5° |
H31 | C3 | H33 | 114.6° | 109.5° |
H32 | C3 | H33 | 95.9° | 109.4° |
H11 | C1 | H12 | 110.6° | 109.5° |
H11 | C1 | H13 | 110.5° | 109.5° |
H12 | C1 | H13 | 99.7° | 109.4° |
O1 | C4 | H41 | 110.6° | 109.4° |
O1 | C4 | H42 | 110.7° | 109.4° |
C4 | O1 | HO1 | 113.6° | 106.8° |
H41 | C4 | H42 | 99.6° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O2 | C5 | C6 | C2 | 179.4° | 180.0° |
O2 | C5 | C6 | O4 | 155.9° | 180.0° |
O2 | C5 | C6 | O3 | 23.9° | 0.0° |
O2 | C5 | C2 | C3 | 48.6° | 120.0° |
O2 | C5 | C2 | C1 | 169.0° | 120.0° |
O2 | C5 | C2 | C4 | 69.0° | 0.0° |
C5 | C6 | O4 | O3 | 179.8° | 180.0° |
C5 | C6 | O3 | HO3 | 180.0° | 180.0° |
C6 | C5 | C2 | C3 | 132.0° | 60.0° |
C6 | C5 | C2 | C1 | 11.6° | 60.0° |
C6 | C5 | C2 | C4 | 110.4° | 180.0° |
C2 | C5 | C6 | O4 | 24.7° | 0.0° |
C2 | C5 | C6 | O3 | 155.5° | 180.0° |
C5 | C2 | C3 | C1 | 122.5° | 120.0° |
C5 | C2 | C3 | C4 | 116.7° | 120.0° |
C5 | C2 | C1 | C4 | 122.2° | 120.0° |
C5 | C2 | C3 | H31 | 180.0° | 60.0° |
C5 | C2 | C3 | H32 | 54.7° | 180.0° |
C5 | C2 | C3 | H33 | 54.7° | 60.0° |
C5 | C2 | C1 | H11 | 180.0° | 60.0° |
C5 | C2 | C1 | H12 | 54.7° | 60.0° |
C5 | C2 | C1 | H13 | 54.7° | 180.0° |
C5 | C2 | C4 | O1 | 1.9° | 180.0° |
C5 | C2 | C4 | H41 | 127.1° | 60.0° |
C5 | C2 | C4 | H42 | 123.4° | 60.0° |
O4 | C6 | O3 | HO3 | 0.2° | 0.0° |
C3 | C2 | C1 | C4 | 121.7° | 120.0° |
C2 | C3 | H31 | H32 | 125.3° | 120.0° |
C2 | C3 | H31 | H33 | 125.2° | 120.0° |
C2 | C3 | H32 | H33 | 120.4° | 120.0° |
C3 | C2 | C1 | H11 | 63.9° | 180.0° |
C3 | C2 | C1 | H12 | 61.4° | 59.9° |
C3 | C2 | C1 | H13 | 170.8° | 60.0° |
C3 | C2 | C4 | O1 | 111.1° | 60.0° |
C3 | C2 | C4 | H41 | 14.2° | 60.0° |
C3 | C2 | C4 | H42 | 123.7° | 180.0° |
C1 | C2 | C3 | H31 | 57.5° | 180.0° |
C1 | C2 | C3 | H32 | 177.2° | 60.0° |
C1 | C2 | C3 | H33 | 67.8° | 59.9° |
C2 | C1 | H11 | H12 | 125.3° | 120.0° |
C2 | C1 | H11 | H13 | 125.3° | 120.0° |
C2 | C1 | H12 | H13 | 116.4° | 120.0° |
C1 | C2 | C4 | O1 | 126.9° | 60.0° |
C1 | C2 | C4 | H41 | 107.8° | 180.0° |
C1 | C2 | C4 | H42 | 1.7° | 60.0° |
C4 | C2 | C3 | H31 | 63.3° | 60.0° |
C4 | C2 | C3 | H32 | 62.0° | 60.0° |
C4 | C2 | C3 | H33 | 171.4° | 179.9° |
C4 | C2 | C1 | H11 | 57.8° | 60.0° |
C4 | C2 | C1 | H12 | 176.9° | 179.9° |
C4 | C2 | C1 | H13 | 67.5° | 60.0° |
C2 | C4 | O1 | H41 | 125.3° | 120.0° |
C2 | C4 | O1 | H42 | 125.3° | 120.0° |
C2 | C4 | H41 | H42 | 116.5° | 120.0° |
C2 | C4 | O1 | HO1 | 180.0° | 180.0° |
H31 | C3 | H32 | H33 | 120.5° | 120.0° |
H11 | C1 | H12 | H13 | 116.4° | 120.0° |
O1 | C4 | H41 | H42 | 116.6° | 120.0° |
H41 | C4 | O1 | HO1 | 54.7° | 60.0° |
H42 | C4 | O1 | HO1 | 54.7° | 60.0° |