GLR
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1B | C1 | doub | 1.22Å | 1.26Å | |
O1A | C1 | sing | 1.22Å | 1.26Å | |
C1 | C2 | sing | 1.51Å | 1.54Å | |
C2 | O2 | sing | 1.43Å | 1.45Å | |
C2 | C3 | sing | 1.53Å | 1.52Å | |
C2 | H21 | sing | 1.09Å | 1.12Å | |
O2 | HO21 | sing | 0.97Å | 0.95Å | |
C3 | O3 | sing | 1.43Å | 1.44Å | |
C3 | C4 | sing | 1.53Å | 1.51Å | |
C3 | H31 | sing | 1.09Å | 1.12Å | |
O3 | HO31 | sing | 0.97Å | 0.95Å | |
C4 | C5 | sing | 1.51Å | 1.53Å | |
C4 | H41 | sing | 1.09Å | 1.12Å | |
C4 | H42 | sing | 1.09Å | 1.12Å | |
O5 | C5 | doub | 1.21Å | 1.24Å | |
C5 | C6 | sing | 1.49Å | 1.47Å | |
C6 | O6A | doub | 1.28Å | 1.27Å | |
C6 | O6B | sing | 1.28Å | 1.24Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1B | C1 | O1A | 121.4° | 120.0° |
O1B | C1 | C2 | 118.4° | 120.0° |
O1A | C1 | C2 | 120.1° | 120.0° |
C1 | C2 | O2 | 109.9° | 109.5° |
C1 | C2 | C3 | 109.1° | 109.5° |
C1 | C2 | H21 | 109.9° | 109.5° |
O2 | C2 | C3 | 110.8° | 109.5° |
O2 | C2 | H21 | 108.2° | 109.5° |
C2 | O2 | HO21 | 109.8° | 106.8° |
C3 | C2 | H21 | 108.9° | 109.4° |
C2 | C3 | O3 | 112.0° | 109.4° |
C2 | C3 | C4 | 113.8° | 109.5° |
C2 | C3 | H31 | 106.1° | 109.5° |
O3 | C3 | C4 | 113.7° | 109.5° |
O3 | C3 | H31 | 106.3° | 109.5° |
C3 | O3 | HO31 | 112.0° | 106.8° |
C4 | C3 | H31 | 104.1° | 109.5° |
C3 | C4 | C5 | 114.3° | 109.5° |
C3 | C4 | H41 | 110.5° | 109.5° |
C3 | C4 | H42 | 110.4° | 109.5° |
C5 | C4 | H41 | 110.4° | 109.5° |
C5 | C4 | H42 | 110.4° | 109.5° |
C4 | C5 | O5 | 124.1° | 120.0° |
C4 | C5 | C6 | 115.5° | 120.0° |
H41 | C4 | H42 | 99.8° | 109.4° |
O5 | C5 | C6 | 120.4° | 120.0° |
C5 | C6 | O6A | 120.1° | 120.0° |
C5 | C6 | O6B | 117.6° | 120.0° |
O6A | C6 | O6B | 122.3° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1B | C1 | O1A | C2 | 177.1° | 180.0° |
O1B | C1 | C2 | O2 | 11.8° | 175.0° |
O1B | C1 | C2 | C3 | 109.9° | 65.0° |
O1B | C1 | C2 | H21 | 130.8° | 55.0° |
O1A | C1 | C2 | O2 | 171.0° | 5.0° |
O1A | C1 | C2 | C3 | 67.3° | 115.0° |
O1A | C1 | C2 | H21 | 52.0° | 125.0° |
C1 | C2 | O2 | C3 | 120.7° | 120.0° |
C1 | C2 | O2 | H21 | 120.0° | 120.0° |
C1 | C2 | C3 | H21 | 120.0° | 120.0° |
C1 | C2 | O2 | HO21 | 180.0° | 60.0° |
C1 | C2 | C3 | O3 | 57.1° | 55.0° |
C1 | C2 | C3 | C4 | 172.3° | 175.0° |
C1 | C2 | C3 | H31 | 58.5° | 65.0° |
O2 | C2 | C3 | H21 | 118.9° | 120.0° |
O2 | C2 | C3 | O3 | 64.0° | 65.0° |
O2 | C2 | C3 | C4 | 66.6° | 55.0° |
O2 | C2 | C3 | H31 | 179.6° | 175.0° |
C3 | C2 | O2 | HO21 | 59.3° | 60.0° |
C2 | C3 | O3 | C4 | 130.7° | 120.0° |
C2 | C3 | O3 | H31 | 115.4° | 120.0° |
C2 | C3 | C4 | H31 | 115.0° | 120.0° |
C2 | C3 | O3 | HO31 | 180.0° | 60.0° |
C2 | C3 | C4 | C5 | 48.8° | 175.0° |
C2 | C3 | C4 | H41 | 174.1° | 64.9° |
C2 | C3 | C4 | H42 | 76.5° | 55.0° |
H21 | C2 | O2 | HO21 | 60.0° | 179.9° |
H21 | C2 | C3 | O3 | 177.1° | 175.0° |
H21 | C2 | C3 | C4 | 52.3° | 65.0° |
H21 | C2 | C3 | H31 | 61.5° | 55.0° |
O3 | C3 | C4 | H31 | 115.2° | 120.0° |
O3 | C3 | C4 | C5 | 178.6° | 65.1° |
O3 | C3 | C4 | H41 | 56.1° | 55.0° |
O3 | C3 | C4 | H42 | 53.3° | 175.0° |
C4 | C3 | O3 | HO31 | 49.3° | 59.9° |
C3 | C4 | C5 | H41 | 125.3° | 120.0° |
C3 | C4 | C5 | H42 | 125.3° | 120.0° |
C3 | C4 | H41 | H42 | 116.3° | 120.0° |
C3 | C4 | C5 | O5 | 40.1° | 0.1° |
C3 | C4 | C5 | C6 | 142.8° | 180.0° |
H31 | C3 | O3 | HO31 | 64.6° | 180.0° |
H31 | C3 | C4 | C5 | 66.2° | 55.0° |
H31 | C3 | C4 | H41 | 59.0° | 175.0° |
H31 | C3 | C4 | H42 | 168.5° | 65.0° |
C5 | C4 | H41 | H42 | 116.3° | 120.0° |
C4 | C5 | O5 | C6 | 177.0° | 179.9° |
C4 | C5 | C6 | O6A | 5.8° | 180.0° |
C4 | C5 | C6 | O6B | 172.2° | 0.1° |
H41 | C4 | C5 | O5 | 85.2° | 120.0° |
H41 | C4 | C5 | C6 | 91.9° | 59.9° |
H42 | C4 | C5 | O5 | 165.4° | 120.0° |
H42 | C4 | C5 | C6 | 17.5° | 60.0° |
O5 | C5 | C6 | O6A | 177.0° | 0.1° |
O5 | C5 | C6 | O6B | 5.0° | 180.0° |
C5 | C6 | O6A | O6B | 177.9° | 179.9° |