OPG
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.54Å | |
C1 | C6 | sing | 1.53Å | 1.55Å | |
C1 | H11 | sing | 1.09Å | 1.10Å | |
C1 | H12 | sing | 1.09Å | 1.10Å | |
C2 | O2 | sing | 1.43Å | 1.44Å | |
C2 | C3 | sing | 1.53Å | 1.55Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
C3 | O3 | sing | 1.43Å | 1.44Å | |
C3 | C4 | sing | 1.53Å | 1.61Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
C4 | O4 | sing | 1.43Å | 1.43Å | |
C4 | C5 | sing | 1.52Å | 1.59Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
C5 | O8 | sing | 1.42Å | 1.47Å | |
C5 | C7 | sing | 1.53Å | 1.55Å | |
C5 | C6 | sing | 1.52Å | 1.54Å | |
O8 | C6 | sing | 1.44Å | 1.47Å | |
C7 | O7 | sing | 1.43Å | 1.43Å | |
C7 | H71 | sing | 1.09Å | 1.10Å | |
C7 | H72 | sing | 1.09Å | 1.10Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
O7 | HO7 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 109.1° | 110.2° |
C2 | C1 | H11 | 109.6° | 109.4° |
C2 | C1 | H12 | 109.5° | 109.3° |
C1 | C2 | O2 | 111.8° | 109.6° |
C1 | C2 | C3 | 107.6° | 108.6° |
C1 | C2 | H2 | 108.4° | 109.6° |
C6 | C1 | H11 | 109.6° | 109.4° |
C6 | C1 | H12 | 109.6° | 109.4° |
C1 | C6 | C5 | 124.8° | 120.5° |
C1 | C6 | O8 | 123.3° | 115.8° |
C1 | C6 | H6 | 112.8° | 115.6° |
H11 | C1 | H12 | 109.5° | 109.2° |
O2 | C2 | C3 | 110.7° | 109.6° |
O2 | C2 | H2 | 109.8° | 109.6° |
C2 | O2 | HO2 | 109.5° | 114.0° |
C3 | C2 | H2 | 108.3° | 109.8° |
C2 | C3 | O3 | 109.6° | 109.6° |
C2 | C3 | C4 | 110.3° | 108.6° |
C2 | C3 | H3 | 108.4° | 109.6° |
O3 | C3 | C4 | 110.8° | 109.6° |
O3 | C3 | H3 | 109.9° | 109.7° |
C3 | O3 | HO3 | 109.5° | 114.0° |
C4 | C3 | H3 | 107.7° | 109.8° |
C3 | C4 | O4 | 109.8° | 109.2° |
C3 | C4 | C5 | 114.4° | 110.6° |
C3 | C4 | H4 | 107.5° | 109.3° |
O4 | C4 | C5 | 107.7° | 109.3° |
O4 | C4 | H4 | 109.7° | 109.2° |
C4 | O4 | HO4 | 109.5° | 114.1° |
C5 | C4 | H4 | 107.7° | 109.3° |
C4 | C5 | O8 | 122.8° | 120.1° |
C4 | C5 | C7 | 112.0° | 114.9° |
C4 | C5 | C6 | 114.8° | 119.9° |
O8 | C5 | C7 | 122.2° | 116.3° |
O8 | C5 | C6 | 58.6° | 58.3° |
C5 | O8 | C6 | 63.2° | 64.3° |
C7 | C5 | C6 | 113.7° | 115.8° |
C5 | C7 | O7 | 111.4° | 109.5° |
C5 | C7 | H71 | 109.0° | 109.4° |
C5 | C7 | H72 | 109.0° | 109.5° |
C5 | C6 | O8 | 58.2° | 57.4° |
C5 | C6 | H6 | 113.1° | 117.4° |
O8 | C6 | H6 | 114.2° | 117.4° |
O7 | C7 | H71 | 109.0° | 109.5° |
O7 | C7 | H72 | 109.0° | 109.5° |
C7 | O7 | HO7 | 109.5° | 114.0° |
H71 | C7 | H72 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | H11 | 119.9° | 120.2° |
C2 | C1 | C6 | H12 | 119.9° | 120.2° |
C2 | C1 | H11 | H12 | 120.2° | 119.6° |
C1 | C2 | O2 | C3 | 120.0° | 119.2° |
C1 | C2 | O2 | H2 | 120.4° | 120.3° |
C1 | C2 | C3 | H2 | 117.1° | 119.8° |
C1 | C2 | O2 | HO2 | 180.0° | 180.0° |
C1 | C2 | C3 | O3 | 166.8° | 166.0° |
C1 | C2 | C3 | C4 | 70.8° | 74.3° |
C1 | C2 | C3 | H3 | 46.9° | 45.6° |
C2 | C1 | C6 | C5 | 27.8° | 22.0° |
C2 | C1 | C6 | O8 | 99.8° | 87.7° |
C2 | C1 | C6 | H6 | 116.3° | 129.2° |
C6 | C1 | H11 | H12 | 120.2° | 119.7° |
C6 | C1 | C2 | O2 | 178.5° | 174.3° |
C6 | C1 | C2 | C3 | 59.7° | 54.6° |
C6 | C1 | C2 | H2 | 57.3° | 65.3° |
C1 | C6 | C5 | C4 | 3.8° | 6.1° |
C1 | C6 | O8 | C5 | 113.3° | 111.1° |
C1 | C6 | C5 | C7 | 134.6° | 150.9° |
C1 | C6 | C5 | H6 | 144.1° | 150.6° |
C1 | C6 | O8 | H6 | 143.5° | 142.4° |
H11 | C1 | C2 | O2 | 58.6° | 65.5° |
H11 | C1 | C2 | C3 | 179.6° | 174.8° |
H11 | C1 | C2 | H2 | 62.6° | 54.9° |
H11 | C1 | C6 | C5 | 147.8° | 142.2° |
H11 | C1 | C6 | O8 | 140.3° | 152.0° |
H11 | C1 | C6 | H6 | 3.6° | 9.0° |
H12 | C1 | C2 | O2 | 61.5° | 54.1° |
H12 | C1 | C2 | C3 | 60.3° | 65.7° |
H12 | C1 | C2 | H2 | 177.3° | 174.4° |
H12 | C1 | C6 | C5 | 92.1° | 98.2° |
H12 | C1 | C6 | O8 | 20.2° | 32.4° |
H12 | C1 | C6 | H6 | 123.8° | 110.6° |
O2 | C2 | C3 | H2 | 120.4° | 120.4° |
O2 | C2 | C3 | O3 | 44.4° | 46.2° |
O2 | C2 | C3 | C4 | 166.7° | 166.0° |
O2 | C2 | C3 | H3 | 75.6° | 74.2° |
C3 | C2 | O2 | HO2 | 60.0° | 60.8° |
C2 | C3 | O3 | C4 | 122.0° | 119.1° |
C2 | C3 | O3 | H3 | 119.0° | 120.3° |
C2 | C3 | C4 | H3 | 118.1° | 119.7° |
C2 | C3 | O3 | HO3 | 180.0° | 60.0° |
C2 | C3 | C4 | O4 | 166.3° | 175.3° |
C2 | C3 | C4 | C5 | 45.1° | 55.0° |
C2 | C3 | C4 | H4 | 74.4° | 65.3° |
H2 | C2 | O2 | HO2 | 59.5° | 59.7° |
H2 | C2 | C3 | O3 | 76.1° | 74.2° |
H2 | C2 | C3 | C4 | 46.2° | 45.5° |
H2 | C2 | C3 | H3 | 164.0° | 165.4° |
O3 | C3 | C4 | H3 | 120.3° | 120.5° |
O3 | C3 | C4 | O4 | 72.1° | 65.0° |
O3 | C3 | C4 | C5 | 166.7° | 174.8° |
O3 | C3 | C4 | H4 | 47.2° | 54.5° |
C4 | C3 | O3 | HO3 | 58.0° | 179.1° |
C3 | C4 | O4 | C5 | 125.1° | 121.1° |
C3 | C4 | O4 | H4 | 117.9° | 119.4° |
C3 | C4 | C5 | H4 | 119.4° | 120.3° |
C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
C3 | C4 | C5 | O8 | 55.5° | 46.2° |
C3 | C4 | C5 | C7 | 143.5° | 167.4° |
C3 | C4 | C5 | C6 | 11.9° | 22.3° |
H3 | C3 | O3 | HO3 | 61.0° | 60.3° |
H3 | C3 | C4 | O4 | 48.2° | 55.6° |
H3 | C3 | C4 | C5 | 73.0° | 64.7° |
H3 | C3 | C4 | H4 | 167.5° | 175.0° |
O4 | C4 | C5 | H4 | 118.3° | 119.5° |
O4 | C4 | C5 | O8 | 66.8° | 74.0° |
O4 | C4 | C5 | C7 | 94.1° | 72.4° |
O4 | C4 | C5 | C6 | 134.2° | 142.5° |
C5 | C4 | O4 | HO4 | 54.9° | 179.0° |
C4 | C5 | O8 | C7 | 159.1° | 146.0° |
C4 | C5 | O8 | C6 | 101.0° | 108.6° |
C4 | C5 | C7 | C6 | 132.2° | 146.6° |
C4 | C5 | C7 | O7 | 49.9° | 29.4° |
C4 | C5 | C7 | H71 | 170.1° | 90.6° |
C4 | C5 | C7 | H72 | 70.4° | 149.5° |
C4 | C5 | C6 | H6 | 140.3° | 144.5° |
H4 | C4 | O4 | HO4 | 62.1° | 59.5° |
H4 | C4 | C5 | O8 | 174.9° | 166.5° |
H4 | C4 | C5 | C7 | 24.2° | 47.1° |
H4 | C4 | C5 | C6 | 107.5° | 98.0° |
O8 | C5 | C7 | C6 | 66.7° | 65.7° |
O8 | C5 | C7 | O7 | 149.0° | 118.3° |
O8 | C5 | C7 | H71 | 28.8° | 121.7° |
O8 | C5 | C7 | H72 | 90.7° | 1.7° |
O8 | C5 | C6 | H6 | 105.0° | 106.5° |
C5 | C7 | O7 | H71 | 120.3° | 120.0° |
C5 | C7 | O7 | H72 | 120.3° | 120.0° |
C5 | C7 | H71 | H72 | 119.1° | 120.0° |
C7 | C5 | C6 | H6 | 9.4° | 0.2° |
C5 | C7 | O7 | HO7 | 180.0° | 180.0° |
C6 | C5 | C7 | O7 | 82.4° | 176.0° |
C6 | C5 | C7 | H71 | 37.9° | 56.0° |
C6 | C5 | C7 | H72 | 157.4° | 64.0° |
O7 | C7 | H71 | H72 | 119.1° | 120.0° |
H71 | C7 | O7 | HO7 | 59.7° | 60.0° |
H72 | C7 | O7 | HO7 | 59.7° | 59.9° |