4KE
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O09 | C07 | doub | 1.21Å | 1.21Å | |
O08 | C07 | sing | 1.35Å | 1.24Å | |
C07 | C06 | sing | 1.47Å | 1.44Å | |
C06 | C01 | sing | 1.50Å | 1.48Å | |
C06 | C05 | doub | 1.32Å | 1.46Å | |
C01 | C02 | sing | 1.53Å | 1.45Å | |
C05 | C04 | sing | 1.50Å | 1.54Å | |
C02 | O12 | sing | 1.43Å | 1.34Å | |
C02 | C03 | sing | 1.53Å | 1.55Å | |
O12 | C13 | sing | 1.35Å | 1.28Å | |
C04 | C03 | sing | 1.53Å | 1.45Å | |
C04 | O10 | sing | 1.43Å | 1.35Å | |
C03 | O11 | sing | 1.43Å | 1.43Å | |
C13 | C14 | sing | 1.42Å | 1.50Å | |
C13 | O17 | doub | 1.22Å | 1.30Å | |
C14 | C15 | doub | 1.35Å | 1.31Å | |
C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
C22 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
C21 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
C15 | C16 | sing | 1.47Å | 1.52Å | |
C16 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
C20 | O23 | sing | 1.36Å | 1.43Å | |
C20 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
C01 | H1 | sing | 1.09Å | 1.10Å | |
C01 | H2 | sing | 1.09Å | 1.10Å | |
C02 | H3 | sing | 1.09Å | 1.10Å | |
C03 | H4 | sing | 1.09Å | 1.10Å | |
C04 | H5 | sing | 1.09Å | 1.10Å | |
C05 | H6 | sing | 1.08Å | 1.08Å | |
O08 | H7 | sing | 0.97Å | 0.95Å | |
O10 | H8 | sing | 0.97Å | 0.95Å | |
O11 | H9 | sing | 0.97Å | 0.95Å | |
C14 | H10 | sing | 1.08Å | 1.08Å | |
C15 | H11 | sing | 1.08Å | 1.08Å | |
C18 | H12 | sing | 1.08Å | 1.08Å | |
C19 | H13 | sing | 1.08Å | 1.08Å | |
C21 | H14 | sing | 1.08Å | 1.08Å | |
C22 | H15 | sing | 1.08Å | 1.08Å | |
O23 | H16 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O09 | C07 | O08 | 120.9° | 120.0° |
O09 | C07 | C06 | 120.5° | 120.0° |
O08 | C07 | C06 | 117.4° | 120.0° |
C07 | O08 | H7 | 109.5° | 117.0° |
C07 | C06 | C01 | 121.9° | 118.1° |
C07 | C06 | C05 | 118.0° | 118.1° |
C01 | C06 | C05 | 120.0° | 123.8° |
C06 | C01 | C02 | 115.7° | 110.1° |
C06 | C01 | H1 | 107.9° | 109.3° |
C06 | C01 | H2 | 107.9° | 109.3° |
C06 | C05 | C04 | 116.2° | 123.8° |
C06 | C05 | H6 | 121.9° | 118.1° |
C01 | C02 | O12 | 113.4° | 109.6° |
C01 | C02 | C03 | 115.9° | 108.5° |
C02 | C01 | H1 | 107.9° | 109.4° |
C02 | C01 | H2 | 107.9° | 109.4° |
C01 | C02 | H3 | 105.4° | 109.6° |
C05 | C04 | C03 | 117.7° | 110.1° |
C05 | C04 | O10 | 106.7° | 109.4° |
C05 | C04 | H5 | 108.5° | 109.2° |
C04 | C05 | H6 | 121.9° | 118.1° |
O12 | C02 | C03 | 110.1° | 109.6° |
C02 | O12 | C13 | 118.4° | 117.0° |
O12 | C02 | H3 | 106.7° | 109.7° |
C02 | C03 | C04 | 117.0° | 108.5° |
C02 | C03 | O11 | 111.8° | 109.6° |
C03 | C02 | H3 | 104.4° | 109.8° |
C02 | C03 | H4 | 105.1° | 109.6° |
O12 | C13 | C14 | 118.1° | 120.0° |
O12 | C13 | O17 | 119.8° | 120.0° |
C03 | C04 | O10 | 103.0° | 109.4° |
C04 | C03 | O11 | 109.5° | 109.6° |
C04 | C03 | H4 | 106.2° | 109.8° |
C03 | C04 | H5 | 109.6° | 109.3° |
O10 | C04 | H5 | 111.2° | 109.4° |
C04 | O10 | H8 | 109.5° | 114.0° |
O11 | C03 | H4 | 106.5° | 109.7° |
C03 | O11 | H9 | 109.5° | 113.9° |
C14 | C13 | O17 | 120.9° | 120.0° |
C13 | C14 | C15 | 121.3° | 120.0° |
C13 | C14 | H10 | 119.4° | 120.0° |
C14 | C15 | C16 | 120.8° | 120.0° |
C15 | C14 | H10 | 119.3° | 120.0° |
C14 | C15 | H11 | 119.6° | 120.0° |
C21 | C22 | C16 | 119.7° | 119.9° |
C22 | C21 | C20 | 120.6° | 120.2° |
C22 | C21 | H14 | 119.7° | 119.9° |
C21 | C22 | H15 | 120.1° | 120.1° |
C22 | C16 | C15 | 120.5° | 120.1° |
C22 | C16 | C18 | 119.9° | 119.8° |
C16 | C22 | H15 | 120.2° | 120.0° |
C21 | C20 | O23 | 120.4° | 119.9° |
C21 | C20 | C19 | 119.8° | 120.2° |
C20 | C21 | H14 | 119.7° | 119.9° |
C15 | C16 | C18 | 119.6° | 120.1° |
C16 | C15 | H11 | 119.6° | 120.0° |
C16 | C18 | C19 | 120.2° | 119.9° |
C16 | C18 | H12 | 119.9° | 120.0° |
O23 | C20 | C19 | 119.8° | 119.9° |
C20 | O23 | H16 | 109.5° | 114.0° |
C20 | C19 | C18 | 119.7° | 120.1° |
C20 | C19 | H13 | 120.1° | 119.9° |
C19 | C18 | H12 | 119.9° | 120.1° |
C18 | C19 | H13 | 120.2° | 120.0° |
H1 | C01 | H2 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O09 | C07 | O08 | C06 | 167.8° | 179.9° |
O09 | C07 | C06 | C01 | 27.3° | 179.9° |
O09 | C07 | C06 | C05 | 151.4° | 0.1° |
O09 | C07 | O08 | H7 | 0.0° | 0.1° |
O08 | C07 | C06 | C01 | 164.9° | 0.0° |
O08 | C07 | C06 | C05 | 16.4° | 180.0° |
C07 | C06 | C01 | C05 | 178.7° | 180.0° |
C07 | C06 | C01 | C02 | 153.6° | 162.9° |
C07 | C06 | C05 | C04 | 169.0° | 179.6° |
C07 | C06 | C01 | H1 | 32.6° | 76.9° |
C07 | C06 | C01 | H2 | 85.5° | 42.7° |
C07 | C06 | C05 | H6 | 11.0° | 0.4° |
C06 | C07 | O08 | H7 | 167.8° | 180.0° |
C06 | C01 | C02 | H1 | 120.9° | 120.2° |
C06 | C01 | C02 | H2 | 120.9° | 120.1° |
C01 | C06 | C05 | C04 | 12.3° | 0.4° |
C06 | C01 | C02 | O12 | 172.0° | 169.4° |
C06 | C01 | C02 | C03 | 43.3° | 49.8° |
C06 | C01 | H1 | H2 | 117.2° | 119.6° |
C06 | C01 | C02 | H3 | 71.6° | 70.2° |
C01 | C06 | C05 | H6 | 167.7° | 179.6° |
C05 | C06 | C01 | C02 | 25.1° | 17.1° |
C06 | C05 | C04 | H6 | 180.0° | 180.0° |
C06 | C05 | C04 | C03 | 31.7° | 17.2° |
C06 | C05 | C04 | O10 | 146.6° | 103.0° |
C05 | C06 | C01 | H1 | 146.0° | 103.1° |
C05 | C06 | C01 | H2 | 95.8° | 137.3° |
C06 | C05 | C04 | H5 | 93.5° | 137.3° |
C01 | C02 | O12 | C03 | 131.7° | 119.0° |
C01 | C02 | O12 | H3 | 115.6° | 120.4° |
C01 | C02 | C03 | H3 | 115.5° | 119.8° |
C01 | C02 | O12 | C13 | 147.7° | 90.0° |
C01 | C02 | C03 | C04 | 23.8° | 68.1° |
C01 | C02 | C03 | O11 | 103.7° | 51.6° |
C02 | C01 | H1 | H2 | 117.2° | 119.7° |
C01 | C02 | C03 | H4 | 141.3° | 172.0° |
C05 | C04 | C03 | C02 | 13.5° | 49.8° |
C05 | C04 | C03 | O10 | 117.0° | 120.2° |
C05 | C04 | C03 | H5 | 124.6° | 120.0° |
C05 | C04 | O10 | H5 | 118.1° | 119.6° |
C05 | C04 | C03 | O11 | 142.1° | 69.9° |
C05 | C04 | C03 | H4 | 103.3° | 169.6° |
C05 | C04 | O10 | H8 | 180.0° | 59.4° |
O12 | C02 | C03 | H3 | 114.1° | 120.5° |
O12 | C02 | C03 | C04 | 154.2° | 172.2° |
O12 | C02 | C03 | O11 | 26.8° | 68.1° |
C02 | O12 | C13 | C14 | 178.2° | 179.9° |
C02 | O12 | C13 | O17 | 10.6° | 0.0° |
O12 | C02 | C01 | H1 | 67.0° | 49.3° |
O12 | C02 | C01 | H2 | 51.1° | 70.5° |
O12 | C02 | C03 | H4 | 88.3° | 52.4° |
C03 | C02 | O12 | C13 | 80.6° | 151.0° |
C02 | C03 | C04 | O11 | 128.6° | 119.7° |
C02 | C03 | C04 | H4 | 116.9° | 119.8° |
C02 | C03 | C04 | O10 | 130.5° | 70.4° |
C02 | C03 | O11 | H4 | 114.2° | 120.4° |
C03 | C02 | C01 | H1 | 164.2° | 70.4° |
C03 | C02 | C01 | H2 | 77.6° | 169.8° |
C02 | C03 | C04 | H5 | 111.0° | 169.8° |
C02 | C03 | O11 | H9 | 180.0° | 179.9° |
O12 | C13 | C14 | O17 | 167.4° | 179.9° |
O12 | C13 | C14 | C15 | 173.8° | 180.0° |
C13 | O12 | C02 | H3 | 32.1° | 30.4° |
O12 | C13 | C14 | H10 | 6.2° | 0.1° |
C03 | C04 | O10 | H5 | 117.3° | 119.7° |
C04 | C03 | O11 | H4 | 114.4° | 120.6° |
C04 | C03 | C02 | H3 | 91.6° | 51.7° |
C03 | C04 | C05 | H6 | 148.3° | 162.8° |
C03 | C04 | O10 | H8 | 55.4° | 180.0° |
C04 | C03 | O11 | H9 | 48.6° | 61.0° |
O10 | C04 | C03 | O11 | 100.9° | 169.9° |
O10 | C04 | C03 | H4 | 13.6° | 49.4° |
O10 | C04 | C05 | H6 | 33.4° | 77.0° |
O11 | C03 | C02 | H3 | 140.9° | 171.4° |
O11 | C03 | C04 | H5 | 17.5° | 50.1° |
C13 | C14 | C15 | H10 | 180.0° | 179.9° |
C13 | C14 | C15 | C16 | 164.8° | 179.9° |
C13 | C14 | C15 | H11 | 15.2° | 0.0° |
O17 | C13 | C14 | C15 | 6.4° | 0.1° |
O17 | C13 | C14 | H10 | 173.6° | 180.0° |
C14 | C15 | C16 | C22 | 24.0° | 0.2° |
C14 | C15 | C16 | H11 | 180.0° | 179.9° |
C14 | C15 | C16 | C18 | 156.4° | 180.0° |
C21 | C22 | C16 | H15 | 180.0° | 179.5° |
C22 | C21 | C20 | H14 | 180.0° | 179.8° |
C21 | C22 | C16 | C15 | 179.8° | 179.7° |
C21 | C22 | C16 | C18 | 0.3° | 0.5° |
C22 | C21 | C20 | O23 | 179.5° | 179.8° |
C22 | C21 | C20 | C19 | 0.0° | 0.2° |
C16 | C22 | C21 | C20 | 0.1° | 0.5° |
C22 | C16 | C15 | C18 | 179.6° | 179.8° |
C22 | C16 | C18 | C19 | 0.3° | 0.3° |
C22 | C16 | C15 | H11 | 156.0° | 179.7° |
C22 | C16 | C18 | H12 | 179.7° | 179.8° |
C16 | C22 | C21 | H14 | 179.9° | 179.7° |
C21 | C20 | O23 | C19 | 179.4° | 180.0° |
C21 | C20 | C19 | C18 | 0.0° | 0.0° |
C21 | C20 | C19 | H13 | 179.9° | 180.0° |
C20 | C21 | C22 | H15 | 179.9° | 180.0° |
C21 | C20 | O23 | H16 | 180.0° | 90.0° |
C15 | C16 | C18 | C19 | 179.9° | 180.0° |
C16 | C15 | C14 | H10 | 15.2° | 0.0° |
C15 | C16 | C18 | H12 | 0.1° | 0.0° |
C15 | C16 | C22 | H15 | 0.1° | 0.2° |
C16 | C18 | C19 | C20 | 0.2° | 0.0° |
C16 | C18 | C19 | H12 | 180.0° | 180.0° |
C18 | C16 | C15 | H11 | 23.6° | 0.1° |
C16 | C18 | C19 | H13 | 179.8° | 180.0° |
C18 | C16 | C22 | H15 | 179.7° | 180.0° |
O23 | C20 | C19 | C18 | 179.4° | 180.0° |
O23 | C20 | C19 | H13 | 0.6° | 0.0° |
O23 | C20 | C21 | H14 | 0.5° | 0.0° |
C20 | C19 | C18 | H13 | 180.0° | 180.0° |
C20 | C19 | C18 | H12 | 179.8° | 180.0° |
C19 | C20 | C21 | H14 | 180.0° | 180.0° |
C19 | C20 | O23 | H16 | 0.5° | 90.0° |
H1 | C01 | C02 | H3 | 49.3° | 169.7° |
H2 | C01 | C02 | H3 | 167.5° | 49.9° |
H3 | C02 | C03 | H4 | 25.8° | 68.2° |
H4 | C03 | C04 | H5 | 132.1° | 70.4° |
H4 | C03 | O11 | H9 | 65.7° | 59.6° |
H5 | C04 | C05 | H6 | 86.5° | 42.8° |
H5 | C04 | O10 | H8 | 61.9° | 60.2° |
H10 | C14 | C15 | H11 | 164.8° | 179.9° |
H12 | C18 | C19 | H13 | 0.2° | 0.0° |
H14 | C21 | C22 | H15 | 0.1° | 0.2° |