TR9
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.56Å | |
C1 | C6 | sing | 1.52Å | 1.56Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C2 | C3 | sing | 1.50Å | 1.53Å | |
C2 | O2 | sing | 1.43Å | 1.40Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C3 | C4 | sing | 1.41Å | 1.50Å | |
C3 | O3 | doub | 1.21Å | 1.36Å | |
C4 | C5 | doub | 1.36Å | 1.52Å | |
C4 | C7 | sing | 1.51Å | 1.38Å | |
C5 | C6 | sing | 1.48Å | 1.41Å | |
C5 | O1 | sing | 1.35Å | 1.40Å | |
C6 | O4 | doub | 1.21Å | 1.37Å | |
C7 | H3 | sing | 1.09Å | 1.10Å | |
C7 | H4 | sing | 1.09Å | 1.10Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
O1 | H5 | sing | 0.97Å | 0.95Å | |
O2 | H6 | sing | 0.97Å | 0.95Å | |
C1 | H8 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 109.1° | 108.0° |
C2 | C1 | H1 | 109.6° | 109.7° |
C1 | C2 | C3 | 110.1° | 109.9° |
C1 | C2 | O2 | 110.2° | 109.4° |
C1 | C2 | H2 | 108.9° | 109.4° |
C2 | C1 | H8 | 109.6° | 109.8° |
C6 | C1 | H1 | 109.6° | 109.7° |
C1 | C6 | C5 | 120.3° | 117.2° |
C1 | C6 | O4 | 118.7° | 121.4° |
C6 | C1 | H8 | 109.6° | 109.8° |
H1 | C1 | H8 | 109.3° | 109.8° |
C3 | C2 | O2 | 110.7° | 109.4° |
C3 | C2 | H2 | 108.5° | 109.3° |
C2 | C3 | C4 | 118.3° | 122.1° |
C2 | C3 | O3 | 120.4° | 118.9° |
O2 | C2 | H2 | 108.3° | 109.4° |
C2 | O2 | H6 | 109.5° | 114.0° |
C4 | C3 | O3 | 121.3° | 118.9° |
C3 | C4 | C5 | 117.5° | 121.2° |
C3 | C4 | C7 | 120.1° | 119.4° |
C5 | C4 | C7 | 122.3° | 119.4° |
C4 | C5 | C6 | 119.0° | 118.5° |
C4 | C5 | O1 | 117.8° | 120.8° |
C4 | C7 | H3 | 109.5° | 109.4° |
C4 | C7 | H4 | 109.5° | 109.5° |
C4 | C7 | H7 | 109.4° | 109.5° |
C6 | C5 | O1 | 123.2° | 120.8° |
C5 | C6 | O4 | 121.0° | 121.4° |
C5 | O1 | H5 | 109.5° | 114.0° |
H3 | C7 | H4 | 109.4° | 109.4° |
H3 | C7 | H7 | 109.5° | 109.5° |
H4 | C7 | H7 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | H1 | 120.0° | 119.6° |
C2 | C1 | C6 | H8 | 120.0° | 119.7° |
C2 | C1 | H1 | H8 | 120.2° | 120.7° |
C1 | C2 | C3 | O2 | 122.1° | 120.1° |
C1 | C2 | C3 | H2 | 119.1° | 120.1° |
C1 | C2 | O2 | H2 | 119.1° | 119.8° |
C1 | C2 | C3 | C4 | 39.4° | 31.9° |
C1 | C2 | C3 | O3 | 140.3° | 148.1° |
C2 | C1 | C6 | C5 | 38.8° | 50.2° |
C2 | C1 | C6 | O4 | 141.6° | 129.8° |
C1 | C2 | O2 | H6 | 130.4° | 180.0° |
C6 | C1 | H1 | H8 | 120.1° | 120.8° |
C6 | C1 | C2 | C3 | 56.5° | 51.3° |
C6 | C1 | C2 | O2 | 178.8° | 171.4° |
C6 | C1 | C2 | H2 | 62.4° | 68.8° |
C1 | C6 | C5 | C4 | 0.2° | 24.1° |
C1 | C6 | C5 | O4 | 179.6° | 180.0° |
C1 | C6 | C5 | O1 | 179.9° | 156.0° |
H1 | C1 | C2 | C3 | 176.5° | 170.8° |
H1 | C1 | C2 | O2 | 61.2° | 69.0° |
H1 | C1 | C2 | H2 | 57.6° | 50.8° |
H1 | C1 | C6 | C5 | 158.8° | 169.8° |
H1 | C1 | C6 | O4 | 21.5° | 10.3° |
C3 | C2 | O2 | H2 | 118.9° | 119.7° |
C2 | C3 | C4 | O3 | 179.7° | 179.9° |
C2 | C3 | C4 | C5 | 0.6° | 4.3° |
C2 | C3 | C4 | C7 | 180.0° | 175.7° |
C3 | C2 | O2 | H6 | 8.4° | 59.6° |
C3 | C2 | C1 | H8 | 63.5° | 68.4° |
O2 | C2 | C3 | C4 | 161.5° | 152.0° |
O2 | C2 | C3 | O3 | 18.2° | 27.9° |
O2 | C2 | C1 | H8 | 58.9° | 51.7° |
H2 | C2 | C3 | C4 | 79.7° | 88.2° |
H2 | C2 | C3 | O3 | 100.5° | 91.8° |
H2 | C2 | O2 | H6 | 110.4° | 60.2° |
H2 | C2 | C1 | H8 | 177.6° | 171.5° |
C3 | C4 | C5 | C7 | 179.4° | 180.0° |
C3 | C4 | C5 | C6 | 20.6° | 0.7° |
C3 | C4 | C5 | O1 | 159.6° | 179.3° |
C3 | C4 | C7 | H3 | 180.0° | 90.1° |
C3 | C4 | C7 | H4 | 60.0° | 150.0° |
C3 | C4 | C7 | H7 | 60.0° | 30.0° |
O3 | C3 | C4 | C5 | 179.1° | 175.6° |
O3 | C3 | C4 | C7 | 0.3° | 4.4° |
C4 | C5 | C6 | O1 | 179.8° | 180.0° |
C4 | C5 | C6 | O4 | 179.5° | 155.9° |
C5 | C4 | C7 | H3 | 0.6° | 90.0° |
C5 | C4 | C7 | H4 | 119.4° | 29.9° |
C5 | C4 | C7 | H7 | 120.6° | 150.0° |
C4 | C5 | O1 | H5 | 179.6° | 180.0° |
C7 | C4 | C5 | C6 | 158.8° | 179.3° |
C7 | C4 | C5 | O1 | 21.0° | 0.8° |
C4 | C7 | H3 | H4 | 120.0° | 119.9° |
C4 | C7 | H3 | H7 | 120.0° | 120.0° |
C4 | C7 | H4 | H7 | 120.0° | 120.1° |
C6 | C5 | O1 | H5 | 0.1° | 0.0° |
C5 | C6 | C1 | H8 | 81.2° | 69.5° |
O1 | C5 | C6 | O4 | 0.3° | 24.0° |
O4 | C6 | C1 | H8 | 98.4° | 110.5° |
H3 | C7 | H4 | H7 | 120.0° | 120.0° |