UKE
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | O02 | sing | 1.43Å | 1.39Å | |
O14 | C12 | doub | 1.21Å | 1.20Å | |
N11 | C05 | sing | 1.35Å | 1.37Å | Aromatic |
N11 | C10 | doub | 1.31Å | 1.30Å | Aromatic |
C04 | C05 | doub | 1.40Å | 1.39Å | Aromatic |
C04 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
C05 | C06 | sing | 1.41Å | 1.36Å | Aromatic |
O02 | C03 | sing | 1.36Å | 1.37Å | |
C12 | C10 | sing | 1.48Å | 1.49Å | |
C12 | O13 | sing | 1.35Å | 1.23Å | |
C10 | O09 | sing | 1.35Å | 1.27Å | Aromatic |
C03 | C08 | doub | 1.39Å | 1.37Å | Aromatic |
C06 | O09 | sing | 1.35Å | 1.30Å | Aromatic |
C06 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
C08 | C07 | sing | 1.38Å | 1.37Å | Aromatic |
C01 | H1 | sing | 1.09Å | 1.10Å | |
C01 | H2 | sing | 1.09Å | 1.10Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C04 | H4 | sing | 1.08Å | 1.08Å | |
C07 | H5 | sing | 1.08Å | 1.08Å | |
C08 | H6 | sing | 1.08Å | 1.08Å | |
O13 | H7 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C01 | O02 | C03 | 112.5° | 117.0° |
O02 | C01 | H1 | 109.5° | 109.5° |
O02 | C01 | H2 | 109.5° | 109.5° |
O02 | C01 | H3 | 109.4° | 109.5° |
O14 | C12 | C10 | 115.9° | 120.0° |
O14 | C12 | O13 | 120.5° | 120.0° |
C05 | N11 | C10 | 106.1° | 109.0° |
N11 | C05 | C04 | 136.3° | 133.6° |
N11 | C05 | C06 | 105.9° | 106.8° |
N11 | C10 | C12 | 127.2° | 125.0° |
N11 | C10 | O09 | 110.7° | 110.1° |
C05 | C04 | C03 | 120.8° | 119.7° |
C04 | C05 | C06 | 117.8° | 119.6° |
C05 | C04 | H4 | 119.6° | 120.1° |
C04 | C03 | O02 | 121.0° | 119.8° |
C04 | C03 | C08 | 120.8° | 120.4° |
C03 | C04 | H4 | 119.6° | 120.2° |
C05 | C06 | O09 | 106.8° | 106.3° |
C05 | C06 | C07 | 121.6° | 119.9° |
O02 | C03 | C08 | 118.2° | 119.8° |
C10 | C12 | O13 | 123.5° | 120.0° |
C12 | C10 | O09 | 122.0° | 125.0° |
C12 | O13 | H7 | 109.5° | 117.0° |
C10 | O09 | C06 | 110.5° | 107.9° |
C03 | C08 | C07 | 118.6° | 120.5° |
C03 | C08 | H6 | 120.7° | 119.8° |
O09 | C06 | C07 | 131.6° | 133.9° |
C06 | C07 | C08 | 120.5° | 120.0° |
C06 | C07 | H5 | 119.7° | 120.0° |
C08 | C07 | H5 | 119.8° | 120.0° |
C07 | C08 | H6 | 120.7° | 119.8° |
H1 | C01 | H2 | 109.5° | 109.5° |
H1 | C01 | H3 | 109.5° | 109.4° |
H2 | C01 | H3 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | O02 | C03 | C04 | 13.4° | 180.0° |
C01 | O02 | C03 | C08 | 166.1° | 0.1° |
O02 | C01 | H1 | H2 | 120.0° | 120.0° |
O02 | C01 | H1 | H3 | 120.0° | 120.0° |
O02 | C01 | H2 | H3 | 120.0° | 120.1° |
O14 | C12 | C10 | N11 | 2.9° | 0.3° |
O14 | C12 | C10 | O13 | 177.8° | 180.0° |
O14 | C12 | C10 | O09 | 176.8° | 180.0° |
O14 | C12 | O13 | H7 | 0.0° | 0.0° |
N11 | C05 | C04 | C06 | 179.6° | 179.5° |
N11 | C05 | C04 | C03 | 179.8° | 179.5° |
C05 | N11 | C10 | C12 | 179.3° | 179.7° |
C05 | N11 | C10 | O09 | 0.4° | 0.1° |
N11 | C05 | C06 | O09 | 0.5° | 0.4° |
N11 | C05 | C06 | C07 | 179.8° | 179.7° |
N11 | C05 | C04 | H4 | 0.2° | 0.5° |
C10 | N11 | C05 | C04 | 179.1° | 179.8° |
C10 | N11 | C05 | C06 | 0.6° | 0.2° |
N11 | C10 | C12 | O09 | 179.7° | 179.6° |
N11 | C10 | C12 | O13 | 179.3° | 179.7° |
N11 | C10 | O09 | C06 | 0.1° | 0.3° |
C05 | C04 | C03 | H4 | 180.0° | 180.0° |
C05 | C04 | C03 | O02 | 180.0° | 180.0° |
C05 | C04 | C03 | C08 | 0.5° | 0.0° |
C04 | C05 | C06 | O09 | 179.2° | 180.0° |
C04 | C05 | C06 | C07 | 0.5° | 0.0° |
C03 | C04 | C05 | C06 | 0.6° | 0.0° |
C04 | C03 | O02 | C08 | 179.6° | 180.0° |
C04 | C03 | C08 | C07 | 0.2° | 0.0° |
C04 | C03 | C08 | H6 | 179.8° | 180.0° |
C05 | C06 | O09 | C10 | 0.3° | 0.4° |
C05 | C06 | O09 | C07 | 179.6° | 179.9° |
C05 | C06 | C07 | C08 | 0.2° | 0.0° |
C06 | C05 | C04 | H4 | 179.4° | 180.0° |
C05 | C06 | C07 | H5 | 179.8° | 180.0° |
O02 | C03 | C08 | C07 | 179.8° | 180.0° |
C03 | O02 | C01 | H1 | 180.0° | 60.1° |
C03 | O02 | C01 | H2 | 60.0° | 59.9° |
C03 | O02 | C01 | H3 | 60.0° | 180.0° |
O02 | C03 | C04 | H4 | 0.0° | 0.0° |
O02 | C03 | C08 | H6 | 0.2° | 0.0° |
C12 | C10 | O09 | C06 | 179.7° | 180.0° |
C10 | C12 | O13 | H7 | 177.7° | 180.0° |
O13 | C12 | C10 | O09 | 1.0° | 0.1° |
C10 | O09 | C06 | C07 | 179.9° | 179.7° |
C03 | C08 | C07 | C06 | 0.0° | 0.0° |
C03 | C08 | C07 | H6 | 180.0° | 180.0° |
C08 | C03 | C04 | H4 | 179.5° | 180.0° |
C03 | C08 | C07 | H5 | 179.9° | 180.0° |
O09 | C06 | C07 | C08 | 179.4° | 179.9° |
O09 | C06 | C07 | H5 | 0.6° | 0.1° |
C06 | C07 | C08 | H5 | 180.0° | 180.0° |
C06 | C07 | C08 | H6 | 179.9° | 180.0° |
H1 | C01 | H2 | H3 | 120.0° | 120.0° |
H5 | C07 | C08 | H6 | 0.1° | 0.0° |