EJV
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O16 | C14 | doub | 1.21Å | 1.21Å | |
C12 | C13 | doub | 1.38Å | 1.35Å | Aromatic |
C12 | C11 | sing | 1.40Å | 1.35Å | Aromatic |
C14 | O15 | sing | 1.35Å | 1.20Å | |
C14 | C11 | sing | 1.48Å | 1.51Å | |
C13 | C08 | sing | 1.38Å | 1.35Å | Aromatic |
C11 | C10 | doub | 1.40Å | 1.37Å | Aromatic |
C08 | C07 | sing | 1.51Å | 1.50Å | |
C08 | C09 | doub | 1.38Å | 1.32Å | Aromatic |
C10 | C09 | sing | 1.38Å | 1.37Å | Aromatic |
C07 | C06 | sing | 1.53Å | 1.49Å | |
C06 | C05 | sing | 1.53Å | 1.50Å | |
C05 | C04 | sing | 1.53Å | 1.50Å | |
C04 | C03 | sing | 1.53Å | 1.47Å | |
C03 | C02 | sing | 1.53Å | 1.46Å | |
C02 | C01 | sing | 1.53Å | 1.48Å | |
C10 | H1 | sing | 1.08Å | 1.08Å | |
C13 | H2 | sing | 1.08Å | 1.08Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C01 | H4 | sing | 1.09Å | 1.10Å | |
C01 | H5 | sing | 1.09Å | 1.10Å | |
C02 | H6 | sing | 1.09Å | 1.10Å | |
C02 | H7 | sing | 1.09Å | 1.10Å | |
C03 | H8 | sing | 1.09Å | 1.10Å | |
C03 | H9 | sing | 1.09Å | 1.10Å | |
C04 | H10 | sing | 1.09Å | 1.10Å | |
C04 | H11 | sing | 1.09Å | 1.10Å | |
C05 | H12 | sing | 1.09Å | 1.10Å | |
C05 | H13 | sing | 1.09Å | 1.10Å | |
C06 | H14 | sing | 1.09Å | 1.10Å | |
C06 | H15 | sing | 1.09Å | 1.10Å | |
C07 | H16 | sing | 1.09Å | 1.10Å | |
C07 | H17 | sing | 1.09Å | 1.10Å | |
C09 | H18 | sing | 1.08Å | 1.08Å | |
C12 | H19 | sing | 1.08Å | 1.08Å | |
O15 | H20 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O16 | C14 | O15 | 121.6° | 120.0° |
O16 | C14 | C11 | 120.2° | 120.0° |
C13 | C12 | C11 | 121.0° | 119.9° |
C12 | C13 | C08 | 123.7° | 120.1° |
C12 | C13 | H2 | 118.1° | 119.9° |
C13 | C12 | H19 | 119.5° | 120.1° |
C12 | C11 | C14 | 119.0° | 120.2° |
C12 | C11 | C10 | 115.4° | 119.7° |
C11 | C12 | H19 | 119.5° | 120.0° |
O15 | C14 | C11 | 118.1° | 120.0° |
C14 | O15 | H20 | 109.5° | 117.0° |
C14 | C11 | C10 | 125.6° | 120.1° |
C13 | C08 | C07 | 121.6° | 119.8° |
C13 | C08 | C09 | 115.4° | 120.3° |
C08 | C13 | H2 | 118.1° | 119.9° |
C11 | C10 | C09 | 122.0° | 119.9° |
C11 | C10 | H1 | 119.0° | 120.1° |
C07 | C08 | C09 | 123.0° | 119.8° |
C08 | C07 | C06 | 113.3° | 109.5° |
C08 | C07 | H16 | 108.5° | 109.5° |
C08 | C07 | H17 | 108.5° | 109.5° |
C08 | C09 | C10 | 122.5° | 120.1° |
C08 | C09 | H18 | 118.8° | 119.9° |
C09 | C10 | H1 | 119.0° | 120.0° |
C10 | C09 | H18 | 118.8° | 120.0° |
C07 | C06 | C05 | 110.7° | 109.5° |
C07 | C06 | H14 | 109.2° | 109.4° |
C07 | C06 | H15 | 109.1° | 109.5° |
C06 | C07 | H16 | 108.5° | 109.5° |
C06 | C07 | H17 | 108.5° | 109.5° |
C06 | C05 | C04 | 115.7° | 109.5° |
C06 | C05 | H12 | 107.9° | 109.5° |
C06 | C05 | H13 | 107.9° | 109.5° |
C05 | C06 | H14 | 109.2° | 109.5° |
C05 | C06 | H15 | 109.2° | 109.5° |
C05 | C04 | C03 | 112.8° | 109.5° |
C05 | C04 | H10 | 108.6° | 109.4° |
C05 | C04 | H11 | 108.6° | 109.5° |
C04 | C05 | H12 | 107.9° | 109.5° |
C04 | C05 | H13 | 107.9° | 109.5° |
C04 | C03 | C02 | 114.3° | 109.4° |
C04 | C03 | H8 | 108.2° | 109.4° |
C04 | C03 | H9 | 108.3° | 109.5° |
C03 | C04 | H10 | 108.6° | 109.5° |
C03 | C04 | H11 | 108.6° | 109.5° |
C03 | C02 | C01 | 110.2° | 109.5° |
C03 | C02 | H6 | 109.3° | 109.5° |
C03 | C02 | H7 | 109.3° | 109.5° |
C02 | C03 | H8 | 108.3° | 109.5° |
C02 | C03 | H9 | 108.3° | 109.5° |
C02 | C01 | H3 | 109.5° | 109.5° |
C02 | C01 | H4 | 109.4° | 109.5° |
C02 | C01 | H5 | 109.5° | 109.4° |
C01 | C02 | H6 | 109.3° | 109.5° |
C01 | C02 | H7 | 109.3° | 109.5° |
H3 | C01 | H4 | 109.5° | 109.5° |
H3 | C01 | H5 | 109.5° | 109.5° |
H4 | C01 | H5 | 109.5° | 109.5° |
H6 | C02 | H7 | 109.5° | 109.4° |
H8 | C03 | H9 | 109.5° | 109.5° |
H10 | C04 | H11 | 109.5° | 109.5° |
H12 | C05 | H13 | 109.5° | 109.5° |
H14 | C06 | H15 | 109.5° | 109.5° |
H16 | C07 | H17 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O16 | C14 | C11 | C12 | 8.3° | 179.9° |
O16 | C14 | O15 | C11 | 178.4° | 180.0° |
O16 | C14 | C11 | C10 | 172.3° | 0.0° |
O16 | C14 | O15 | H20 | 0.0° | 0.0° |
C13 | C12 | C11 | H19 | 180.0° | 179.8° |
C13 | C12 | C11 | C14 | 179.5° | 180.0° |
C12 | C13 | C08 | H2 | 180.0° | 179.4° |
C13 | C12 | C11 | C10 | 1.0° | 0.0° |
C12 | C13 | C08 | C07 | 178.4° | 179.5° |
C12 | C13 | C08 | C09 | 2.5° | 0.5° |
C12 | C11 | C14 | O15 | 170.1° | 0.0° |
C12 | C11 | C14 | C10 | 179.4° | 179.9° |
C11 | C12 | C13 | C08 | 2.3° | 0.3° |
C12 | C11 | C10 | C09 | 0.1° | 0.1° |
C12 | C11 | C10 | H1 | 179.9° | 179.8° |
C11 | C12 | C13 | H2 | 177.7° | 179.7° |
O15 | C14 | C11 | C10 | 9.3° | 180.0° |
C14 | C11 | C10 | C09 | 179.5° | 180.0° |
C14 | C11 | C10 | H1 | 0.5° | 0.2° |
C14 | C11 | C12 | H19 | 0.5° | 0.2° |
C11 | C14 | O15 | H20 | 178.4° | 180.0° |
C13 | C08 | C07 | C09 | 179.0° | 180.0° |
C13 | C08 | C09 | C10 | 1.6° | 0.5° |
C13 | C08 | C07 | C06 | 64.0° | 90.0° |
C13 | C08 | C07 | H16 | 56.5° | 30.0° |
C13 | C08 | C07 | H17 | 175.4° | 150.0° |
C13 | C08 | C09 | H18 | 178.4° | 179.5° |
C08 | C13 | C12 | H19 | 177.7° | 179.9° |
C11 | C10 | C09 | C08 | 0.5° | 0.2° |
C11 | C10 | C09 | H1 | 180.0° | 179.8° |
C11 | C10 | C09 | H18 | 179.5° | 179.8° |
C10 | C11 | C12 | H19 | 179.0° | 179.8° |
C07 | C08 | C09 | C10 | 179.3° | 179.5° |
C08 | C07 | C06 | H16 | 120.6° | 120.0° |
C08 | C07 | C06 | H17 | 120.5° | 120.0° |
C08 | C07 | C06 | C05 | 76.2° | 180.0° |
C07 | C08 | C13 | H2 | 1.6° | 0.1° |
C08 | C07 | C06 | H14 | 44.1° | 60.0° |
C08 | C07 | C06 | H15 | 163.7° | 60.0° |
C08 | C07 | H16 | H17 | 118.3° | 120.0° |
C07 | C08 | C09 | H18 | 0.7° | 0.5° |
C08 | C09 | C10 | H18 | 180.0° | 180.0° |
C09 | C08 | C07 | C06 | 115.0° | 90.0° |
C08 | C09 | C10 | H1 | 179.5° | 180.0° |
C09 | C08 | C13 | H2 | 177.5° | 179.9° |
C09 | C08 | C07 | H16 | 124.4° | 150.0° |
C09 | C08 | C07 | H17 | 5.6° | 30.0° |
C07 | C06 | C05 | H14 | 120.2° | 120.0° |
C07 | C06 | C05 | H15 | 120.2° | 120.0° |
C07 | C06 | C05 | C04 | 167.0° | 180.0° |
C07 | C06 | C05 | H12 | 72.1° | 60.0° |
C07 | C06 | C05 | H13 | 46.1° | 60.0° |
C07 | C06 | H14 | H15 | 119.4° | 120.0° |
C06 | C07 | H16 | H17 | 118.3° | 120.0° |
C06 | C05 | C04 | H12 | 120.9° | 120.1° |
C06 | C05 | C04 | H13 | 120.9° | 120.0° |
C06 | C05 | C04 | C03 | 152.2° | 180.0° |
C06 | C05 | C04 | H10 | 31.7° | 60.0° |
C06 | C05 | C04 | H11 | 87.3° | 60.0° |
C06 | C05 | H12 | H13 | 117.2° | 120.0° |
C05 | C06 | H14 | H15 | 119.4° | 120.0° |
C05 | C06 | C07 | H16 | 163.3° | 59.9° |
C05 | C06 | C07 | H17 | 44.4° | 60.0° |
C05 | C04 | C03 | H10 | 120.5° | 120.0° |
C05 | C04 | C03 | H11 | 120.5° | 120.0° |
C05 | C04 | C03 | C02 | 103.1° | 180.0° |
C05 | C04 | C03 | H8 | 17.6° | 60.0° |
C05 | C04 | C03 | H9 | 136.2° | 60.0° |
C05 | C04 | H10 | H11 | 118.5° | 120.0° |
C04 | C05 | H12 | H13 | 117.2° | 120.0° |
C04 | C05 | C06 | H14 | 46.8° | 60.0° |
C04 | C05 | C06 | H15 | 72.8° | 60.0° |
C04 | C03 | C02 | H8 | 120.7° | 119.9° |
C04 | C03 | C02 | H9 | 120.7° | 120.0° |
C04 | C03 | C02 | C01 | 64.2° | 180.0° |
C04 | C03 | C02 | H6 | 175.6° | 60.0° |
C04 | C03 | C02 | H7 | 55.9° | 60.0° |
C04 | C03 | H8 | H9 | 117.8° | 120.0° |
C03 | C04 | H10 | H11 | 118.5° | 120.0° |
C03 | C04 | C05 | H12 | 86.9° | 60.0° |
C03 | C04 | C05 | H13 | 31.3° | 60.0° |
C03 | C02 | C01 | H6 | 120.1° | 120.0° |
C03 | C02 | C01 | H7 | 120.1° | 120.1° |
C03 | C02 | C01 | H3 | 180.0° | 180.0° |
C03 | C02 | C01 | H4 | 60.0° | 59.9° |
C03 | C02 | C01 | H5 | 60.0° | 60.1° |
C03 | C02 | H6 | H7 | 119.6° | 120.0° |
C02 | C03 | H8 | H9 | 117.8° | 120.0° |
C02 | C03 | C04 | H10 | 136.4° | 60.1° |
C02 | C03 | C04 | H11 | 17.4° | 60.0° |
C02 | C01 | H3 | H4 | 120.0° | 120.0° |
C02 | C01 | H3 | H5 | 120.0° | 119.9° |
C02 | C01 | H4 | H5 | 120.0° | 119.9° |
C01 | C02 | H6 | H7 | 119.7° | 120.0° |
C01 | C02 | C03 | H8 | 56.4° | 60.1° |
C01 | C02 | C03 | H9 | 175.1° | 60.0° |
H1 | C10 | C09 | H18 | 0.5° | 0.0° |
H2 | C13 | C12 | H19 | 2.3° | 0.5° |
H3 | C01 | H4 | H5 | 120.0° | 120.0° |
H3 | C01 | C02 | H6 | 59.9° | 60.0° |
H3 | C01 | C02 | H7 | 59.9° | 60.0° |
H4 | C01 | C02 | H6 | 179.9° | 60.0° |
H4 | C01 | C02 | H7 | 60.1° | 180.0° |
H5 | C01 | C02 | H6 | 60.1° | 180.0° |
H5 | C01 | C02 | H7 | 179.9° | 60.0° |
H6 | C02 | C03 | H8 | 63.7° | 179.9° |
H6 | C02 | C03 | H9 | 55.0° | 60.0° |
H7 | C02 | C03 | H8 | 176.5° | 60.0° |
H7 | C02 | C03 | H9 | 64.8° | 180.0° |
H8 | C03 | C04 | H10 | 102.9° | 180.0° |
H8 | C03 | C04 | H11 | 138.1° | 60.0° |
H9 | C03 | C04 | H10 | 15.7° | 59.9° |
H9 | C03 | C04 | H11 | 103.3° | 180.0° |
H10 | C04 | C05 | H12 | 152.6° | 180.0° |
H10 | C04 | C05 | H13 | 89.2° | 60.0° |
H11 | C04 | C05 | H12 | 33.6° | 60.1° |
H11 | C04 | C05 | H13 | 151.8° | 180.0° |
H12 | C05 | C06 | H14 | 167.7° | 180.0° |
H12 | C05 | C06 | H15 | 48.1° | 60.0° |
H13 | C05 | C06 | H14 | 74.1° | 59.9° |
H13 | C05 | C06 | H15 | 166.3° | 180.0° |
H14 | C06 | C07 | H16 | 76.5° | 180.0° |
H14 | C06 | C07 | H17 | 164.6° | 60.0° |
H15 | C06 | C07 | H16 | 43.1° | 60.0° |
H15 | C06 | C07 | H17 | 75.8° | 180.0° |