OKE
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O09 | C08 | sing | 1.43Å | 1.35Å | |
C08 | C07 | sing | 1.51Å | 1.52Å | |
C06 | C07 | doub | 1.38Å | 1.41Å | Aromatic |
C06 | C05 | sing | 1.38Å | 1.37Å | Aromatic |
C07 | C10 | sing | 1.39Å | 1.36Å | Aromatic |
C05 | C04 | doub | 1.38Å | 1.41Å | Aromatic |
C10 | O11 | sing | 1.36Å | 1.41Å | |
C10 | C03 | doub | 1.39Å | 1.37Å | Aromatic |
C04 | C03 | sing | 1.39Å | 1.41Å | Aromatic |
C03 | O02 | sing | 1.36Å | 1.41Å | |
O02 | C01 | sing | 1.43Å | 1.43Å | |
C01 | H013 | sing | 1.09Å | 1.10Å | |
C01 | H011 | sing | 1.09Å | 1.10Å | |
C01 | H012 | sing | 1.09Å | 1.10Å | |
C04 | H041 | sing | 1.08Å | 1.08Å | |
C05 | H051 | sing | 1.08Å | 1.08Å | |
C06 | H061 | sing | 1.08Å | 1.08Å | |
C08 | H082 | sing | 1.09Å | 1.10Å | |
C08 | H081 | sing | 1.09Å | 1.10Å | |
O09 | H091 | sing | 0.97Å | 0.95Å | |
O11 | H111 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O09 | C08 | C07 | 108.5° | 109.5° |
O09 | C08 | H082 | 109.7° | 109.5° |
O09 | C08 | H081 | 109.7° | 109.4° |
C08 | O09 | H091 | 109.5° | 114.0° |
C08 | C07 | C06 | 123.1° | 120.0° |
C08 | C07 | C10 | 117.3° | 120.0° |
C07 | C08 | H082 | 109.7° | 109.5° |
C07 | C08 | H081 | 109.7° | 109.4° |
C07 | C06 | C05 | 119.2° | 120.2° |
C06 | C07 | C10 | 119.7° | 120.0° |
C07 | C06 | H061 | 120.4° | 119.9° |
C06 | C05 | C04 | 120.9° | 120.2° |
C06 | C05 | H051 | 119.6° | 119.9° |
C05 | C06 | H061 | 120.4° | 120.0° |
C07 | C10 | O11 | 120.6° | 120.0° |
C07 | C10 | C03 | 122.3° | 119.9° |
C05 | C04 | C03 | 118.7° | 120.0° |
C05 | C04 | H041 | 120.6° | 120.0° |
C04 | C05 | H051 | 119.6° | 119.9° |
O11 | C10 | C03 | 116.9° | 120.1° |
C10 | O11 | H111 | 109.5° | 114.0° |
C10 | C03 | C04 | 119.1° | 119.9° |
C10 | C03 | O02 | 115.2° | 120.1° |
C04 | C03 | O02 | 125.7° | 120.1° |
C03 | C04 | H041 | 120.6° | 120.0° |
C03 | O02 | C01 | 117.8° | 117.0° |
O02 | C01 | H013 | 109.5° | 109.5° |
O02 | C01 | H011 | 109.5° | 109.5° |
O02 | C01 | H012 | 109.5° | 109.5° |
H013 | C01 | H011 | 109.5° | 109.4° |
H013 | C01 | H012 | 109.5° | 109.5° |
H011 | C01 | H012 | 109.4° | 109.4° |
H082 | C08 | H081 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O09 | C08 | C07 | H082 | 119.9° | 120.1° |
O09 | C08 | C07 | H081 | 119.8° | 120.0° |
O09 | C08 | C07 | C06 | 2.0° | 0.1° |
O09 | C08 | C07 | C10 | 179.7° | 179.4° |
O09 | C08 | H082 | H081 | 120.5° | 120.0° |
C08 | C07 | C06 | C10 | 178.2° | 179.4° |
C08 | C07 | C06 | C05 | 179.3° | 180.0° |
C08 | C07 | C10 | O11 | 2.2° | 0.2° |
C08 | C07 | C10 | C03 | 179.1° | 180.0° |
C08 | C07 | C06 | H061 | 0.7° | 0.5° |
C07 | C08 | H082 | H081 | 120.5° | 120.0° |
C07 | C08 | O09 | H091 | 180.0° | 180.0° |
C07 | C06 | C05 | H061 | 180.0° | 179.5° |
C07 | C06 | C05 | C04 | 1.9° | 0.2° |
C06 | C07 | C10 | O11 | 179.5° | 179.7° |
C06 | C07 | C10 | C03 | 2.6° | 0.5° |
C07 | C06 | C05 | H051 | 178.0° | 179.7° |
C06 | C07 | C08 | H082 | 121.9° | 120.0° |
C06 | C07 | C08 | H081 | 117.8° | 120.0° |
C05 | C06 | C07 | C10 | 2.5° | 0.5° |
C06 | C05 | C04 | H051 | 180.0° | 180.0° |
C06 | C05 | C04 | C03 | 1.5° | 0.1° |
C06 | C05 | C04 | H041 | 178.5° | 180.0° |
C07 | C10 | O11 | C03 | 177.0° | 179.8° |
C07 | C10 | C03 | C04 | 2.2° | 0.2° |
C07 | C10 | C03 | O02 | 178.4° | 179.8° |
C10 | C07 | C06 | H061 | 177.6° | 180.0° |
C10 | C07 | C08 | H082 | 59.9° | 60.6° |
C10 | C07 | C08 | H081 | 60.5° | 59.4° |
C07 | C10 | O11 | H111 | 180.0° | 90.2° |
C05 | C04 | C03 | C10 | 1.5° | 0.0° |
C05 | C04 | C03 | H041 | 180.0° | 179.9° |
C05 | C04 | C03 | O02 | 179.0° | 180.0° |
C04 | C05 | C06 | H061 | 178.1° | 179.7° |
O11 | C10 | C03 | C04 | 179.1° | 180.0° |
O11 | C10 | C03 | O02 | 1.4° | 0.0° |
C10 | C03 | C04 | O02 | 179.4° | 180.0° |
C10 | C03 | O02 | C01 | 169.2° | 180.0° |
C10 | C03 | C04 | H041 | 178.5° | 180.0° |
C03 | C10 | O11 | H111 | 2.9° | 90.0° |
C04 | C03 | O02 | C01 | 11.3° | 0.0° |
C03 | C04 | C05 | H051 | 178.5° | 180.0° |
C03 | O02 | C01 | H013 | 180.0° | 180.0° |
C03 | O02 | C01 | H011 | 60.0° | 60.0° |
C03 | O02 | C01 | H012 | 60.0° | 60.0° |
O02 | C03 | C04 | H041 | 0.9° | 0.0° |
O02 | C01 | H013 | H011 | 120.0° | 120.0° |
O02 | C01 | H013 | H012 | 120.0° | 120.1° |
O02 | C01 | H011 | H012 | 120.0° | 120.0° |
H013 | C01 | H011 | H012 | 120.0° | 120.0° |
H041 | C04 | C05 | H051 | 1.5° | 0.1° |
H051 | C05 | C06 | H061 | 1.9° | 0.2° |
H082 | C08 | O09 | H091 | 60.2° | 60.0° |
H081 | C08 | O09 | H091 | 60.1° | 60.0° |