5JX
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O01 | C02 | sing | 1.36Å | 1.38Å | |
C23 | C02 | doub | 1.39Å | 1.38Å | Aromatic |
C23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
C02 | C03 | sing | 1.39Å | 1.37Å | Aromatic |
C22 | C05 | doub | 1.39Å | 1.36Å | Aromatic |
C03 | C04 | doub | 1.38Å | 1.37Å | Aromatic |
C05 | C04 | sing | 1.39Å | 1.40Å | Aromatic |
C05 | C06 | sing | 1.48Å | 1.57Å | |
C06 | C07 | sing | 1.48Å | 1.57Å | |
C06 | C14 | doub | 1.34Å | 1.38Å | |
C08 | C07 | doub | 1.40Å | 1.38Å | Aromatic |
C08 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
C07 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
C09 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
C10 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
C10 | O11 | sing | 1.36Å | 1.39Å | |
C15 | C14 | sing | 1.51Å | 1.51Å | |
C15 | C16 | sing | 1.53Å | 1.50Å | |
C14 | C21 | sing | 1.51Å | 1.51Å | |
C16 | C17 | sing | 1.53Å | 1.50Å | |
C21 | C20 | sing | 1.53Å | 1.50Å | |
C20 | C17 | sing | 1.53Å | 1.50Å | |
C17 | C18 | sing | 1.53Å | 1.49Å | |
F19 | C18 | sing | 1.40Å | 1.31Å | |
O01 | H1 | sing | 0.97Å | 0.95Å | |
C03 | H2 | sing | 1.08Å | 1.08Å | |
C04 | H3 | sing | 1.08Å | 1.08Å | |
C08 | H5 | sing | 1.08Å | 1.08Å | |
C09 | H6 | sing | 1.08Å | 1.08Å | |
O11 | H7 | sing | 0.97Å | 0.95Å | |
C12 | H8 | sing | 1.08Å | 1.08Å | |
C13 | H9 | sing | 1.08Å | 1.08Å | |
C15 | H11 | sing | 1.09Å | 1.10Å | |
C15 | H12 | sing | 1.09Å | 1.10Å | |
C16 | H13 | sing | 1.09Å | 1.10Å | |
C16 | H14 | sing | 1.09Å | 1.10Å | |
C17 | H15 | sing | 1.09Å | 1.10Å | |
C18 | H16 | sing | 1.09Å | 1.10Å | |
C18 | H17 | sing | 1.09Å | 1.10Å | |
C20 | H18 | sing | 1.09Å | 1.10Å | |
C20 | H19 | sing | 1.09Å | 1.10Å | |
C21 | H20 | sing | 1.09Å | 1.10Å | |
C21 | H21 | sing | 1.09Å | 1.10Å | |
C22 | H22 | sing | 1.08Å | 1.08Å | |
C23 | H23 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O01 | C02 | C23 | 120.0° | 120.0° |
O01 | C02 | C03 | 119.4° | 119.9° |
C02 | O01 | H1 | 109.5° | 114.1° |
C02 | C23 | C22 | 119.7° | 120.1° |
C23 | C02 | C03 | 120.6° | 120.1° |
C02 | C23 | H23 | 120.1° | 119.9° |
C23 | C22 | C05 | 120.8° | 119.9° |
C23 | C22 | H22 | 119.6° | 120.0° |
C22 | C23 | H23 | 120.1° | 120.0° |
C02 | C03 | C04 | 118.9° | 120.1° |
C02 | C03 | H2 | 120.6° | 119.9° |
C22 | C05 | C04 | 118.6° | 119.9° |
C22 | C05 | C06 | 118.6° | 120.0° |
C05 | C22 | H22 | 119.6° | 120.1° |
C03 | C04 | C05 | 121.3° | 119.9° |
C04 | C03 | H2 | 120.5° | 120.0° |
C03 | C04 | H3 | 119.3° | 120.0° |
C04 | C05 | C06 | 122.8° | 120.1° |
C05 | C04 | H3 | 119.4° | 120.1° |
C05 | C06 | C07 | 115.4° | 120.0° |
C05 | C06 | C14 | 123.7° | 120.0° |
C07 | C06 | C14 | 120.7° | 120.0° |
C06 | C07 | C08 | 120.5° | 120.0° |
C06 | C07 | C13 | 120.1° | 120.1° |
C06 | C14 | C15 | 122.4° | 120.9° |
C06 | C14 | C21 | 120.3° | 120.8° |
C07 | C08 | C09 | 120.4° | 119.9° |
C08 | C07 | C13 | 119.3° | 119.8° |
C07 | C08 | H5 | 119.8° | 120.0° |
C08 | C09 | C10 | 119.9° | 120.1° |
C09 | C08 | H5 | 119.8° | 120.0° |
C08 | C09 | H6 | 120.1° | 119.9° |
C07 | C13 | C12 | 120.8° | 120.0° |
C07 | C13 | H9 | 119.6° | 120.0° |
C09 | C10 | C12 | 119.5° | 120.2° |
C09 | C10 | O11 | 120.9° | 119.9° |
C10 | C09 | H6 | 120.1° | 120.0° |
C13 | C12 | C10 | 120.2° | 120.1° |
C13 | C12 | H8 | 119.9° | 120.0° |
C12 | C13 | H9 | 119.6° | 120.0° |
C12 | C10 | O11 | 119.5° | 119.9° |
C10 | C12 | H8 | 119.9° | 119.9° |
C10 | O11 | H7 | 109.5° | 114.0° |
C14 | C15 | C16 | 115.1° | 108.5° |
C15 | C14 | C21 | 116.6° | 118.3° |
C14 | C15 | H11 | 108.1° | 109.6° |
C14 | C15 | H12 | 108.1° | 109.6° |
C15 | C16 | C17 | 110.1° | 109.4° |
C16 | C15 | H11 | 108.0° | 109.7° |
C16 | C15 | H12 | 108.0° | 109.6° |
C15 | C16 | H13 | 109.3° | 109.5° |
C15 | C16 | H14 | 109.3° | 109.5° |
C14 | C21 | C20 | 112.4° | 108.8° |
C14 | C21 | H20 | 108.7° | 109.6° |
C14 | C21 | H21 | 108.8° | 109.6° |
C16 | C17 | C20 | 113.0° | 109.8° |
C16 | C17 | C18 | 113.9° | 109.4° |
C17 | C16 | H13 | 109.3° | 109.5° |
C17 | C16 | H14 | 109.3° | 109.5° |
C16 | C17 | H15 | 105.2° | 109.4° |
C21 | C20 | C17 | 108.8° | 109.5° |
C21 | C20 | H18 | 109.6° | 109.5° |
C21 | C20 | H19 | 109.6° | 109.4° |
C20 | C21 | H20 | 108.8° | 109.6° |
C20 | C21 | H21 | 108.7° | 109.5° |
C20 | C17 | C18 | 113.0° | 109.4° |
C20 | C17 | H15 | 105.2° | 109.3° |
C17 | C20 | H18 | 109.6° | 109.5° |
C17 | C20 | H19 | 109.7° | 109.5° |
C17 | C18 | F19 | 111.7° | 109.5° |
C18 | C17 | H15 | 105.3° | 109.5° |
C17 | C18 | H16 | 108.9° | 109.5° |
C17 | C18 | H17 | 108.9° | 109.5° |
F19 | C18 | H16 | 108.9° | 109.5° |
F19 | C18 | H17 | 108.9° | 109.5° |
H11 | C15 | H12 | 109.5° | 109.8° |
H13 | C16 | H14 | 109.4° | 109.5° |
H16 | C18 | H17 | 109.5° | 109.4° |
H18 | C20 | H19 | 109.5° | 109.5° |
H20 | C21 | H21 | 109.5° | 109.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O01 | C02 | C23 | C03 | 179.9° | 179.8° |
O01 | C02 | C23 | C22 | 179.5° | 179.7° |
O01 | C02 | C03 | C04 | 179.1° | 179.9° |
O01 | C02 | C03 | H2 | 0.9° | 0.0° |
O01 | C02 | C23 | H23 | 0.5° | 0.1° |
C02 | C23 | C22 | H23 | 180.0° | 179.8° |
C02 | C23 | C22 | C05 | 0.3° | 0.5° |
C23 | C02 | C03 | C04 | 0.8° | 0.3° |
C23 | C02 | O01 | H1 | 180.0° | 90.2° |
C23 | C02 | C03 | H2 | 179.2° | 179.8° |
C02 | C23 | C22 | H22 | 179.7° | 179.8° |
C22 | C23 | C02 | C03 | 0.3° | 0.5° |
C23 | C22 | C05 | H22 | 180.0° | 179.7° |
C23 | C22 | C05 | C04 | 0.7° | 0.3° |
C23 | C22 | C05 | C06 | 179.1° | 179.7° |
C02 | C03 | C04 | H2 | 180.0° | 179.9° |
C02 | C03 | C04 | C05 | 1.2° | 0.1° |
C03 | C02 | O01 | H1 | 0.2° | 90.0° |
C02 | C03 | C04 | H3 | 178.8° | 180.0° |
C03 | C02 | C23 | H23 | 179.6° | 179.7° |
C22 | C05 | C04 | C03 | 1.2° | 0.1° |
C22 | C05 | C04 | C06 | 178.4° | 180.0° |
C22 | C05 | C06 | C07 | 40.5° | 115.0° |
C22 | C05 | C06 | C14 | 145.8° | 64.9° |
C22 | C05 | C04 | H3 | 178.8° | 180.0° |
C05 | C22 | C23 | H23 | 179.7° | 179.7° |
C03 | C04 | C05 | H3 | 180.0° | 179.9° |
C03 | C04 | C05 | C06 | 179.5° | 179.9° |
C04 | C05 | C06 | C07 | 137.9° | 65.0° |
C04 | C05 | C06 | C14 | 35.9° | 115.1° |
C05 | C04 | C03 | H2 | 178.8° | 180.0° |
C04 | C05 | C22 | H22 | 179.3° | 180.0° |
C05 | C06 | C07 | C14 | 173.9° | 179.9° |
C05 | C06 | C07 | C08 | 59.9° | 115.3° |
C05 | C06 | C07 | C13 | 116.5° | 65.0° |
C05 | C06 | C14 | C15 | 20.8° | 0.2° |
C05 | C06 | C14 | C21 | 168.9° | 180.0° |
C06 | C05 | C04 | H3 | 0.4° | 0.0° |
C06 | C05 | C22 | H22 | 0.9° | 0.0° |
C06 | C07 | C08 | C13 | 176.5° | 179.7° |
C06 | C07 | C08 | C09 | 178.2° | 180.0° |
C06 | C07 | C13 | C12 | 177.9° | 179.8° |
C07 | C06 | C14 | C15 | 165.7° | 179.7° |
C07 | C06 | C14 | C21 | 4.5° | 0.1° |
C06 | C07 | C08 | H5 | 1.8° | 0.1° |
C06 | C07 | C13 | H9 | 2.0° | 0.0° |
C14 | C06 | C07 | C08 | 114.0° | 64.8° |
C14 | C06 | C07 | C13 | 69.5° | 115.0° |
C06 | C14 | C15 | C21 | 170.6° | 179.8° |
C06 | C14 | C15 | C16 | 131.9° | 128.7° |
C06 | C14 | C21 | C20 | 127.6° | 128.7° |
C06 | C14 | C15 | H11 | 107.3° | 111.6° |
C06 | C14 | C15 | H12 | 11.1° | 9.0° |
C06 | C14 | C21 | H20 | 7.1° | 8.9° |
C06 | C14 | C21 | H21 | 112.0° | 111.6° |
C07 | C08 | C09 | H5 | 180.0° | 180.0° |
C07 | C08 | C09 | C10 | 1.2° | 0.0° |
C08 | C07 | C13 | C12 | 1.4° | 0.5° |
C07 | C08 | C09 | H6 | 178.8° | 180.0° |
C08 | C07 | C13 | H9 | 178.5° | 179.7° |
C09 | C08 | C07 | C13 | 1.7° | 0.3° |
C08 | C09 | C10 | H6 | 180.0° | 179.9° |
C08 | C09 | C10 | C12 | 0.5° | 0.1° |
C08 | C09 | C10 | O11 | 179.4° | 180.0° |
C07 | C13 | C12 | H9 | 180.0° | 179.8° |
C07 | C13 | C12 | C10 | 0.7° | 0.4° |
C13 | C07 | C08 | H5 | 178.3° | 179.8° |
C07 | C13 | C12 | H8 | 179.3° | 179.8° |
C09 | C10 | C12 | C13 | 0.3° | 0.2° |
C09 | C10 | C12 | O11 | 179.0° | 179.9° |
C10 | C09 | C08 | H5 | 178.8° | 179.9° |
C09 | C10 | O11 | H7 | 180.0° | 90.0° |
C09 | C10 | C12 | H8 | 179.7° | 180.0° |
C13 | C12 | C10 | H8 | 180.0° | 179.8° |
C13 | C12 | C10 | O11 | 179.2° | 179.7° |
C12 | C10 | C09 | H6 | 179.5° | 180.0° |
C12 | C10 | O11 | H7 | 1.0° | 89.9° |
C10 | C12 | C13 | H9 | 179.2° | 179.8° |
O11 | C10 | C09 | H6 | 0.5° | 0.1° |
O11 | C10 | C12 | H8 | 0.8° | 0.1° |
C14 | C15 | C16 | H11 | 120.8° | 119.7° |
C14 | C15 | C16 | H12 | 120.8° | 119.7° |
C14 | C15 | C16 | C17 | 44.0° | 54.6° |
C15 | C14 | C21 | C20 | 43.2° | 51.0° |
C14 | C15 | H11 | H12 | 117.5° | 120.5° |
C14 | C15 | C16 | H13 | 164.1° | 174.6° |
C14 | C15 | C16 | H14 | 76.1° | 65.3° |
C15 | C14 | C21 | H20 | 163.7° | 170.8° |
C15 | C14 | C21 | H21 | 77.2° | 68.6° |
C16 | C15 | C14 | C21 | 38.7° | 51.1° |
C15 | C16 | C17 | H13 | 120.1° | 120.0° |
C15 | C16 | C17 | H14 | 120.1° | 120.0° |
C15 | C16 | C17 | C20 | 57.4° | 63.6° |
C15 | C16 | C17 | C18 | 171.7° | 176.3° |
C16 | C15 | H11 | H12 | 117.4° | 120.5° |
C15 | C16 | H13 | H14 | 119.7° | 120.0° |
C15 | C16 | C17 | H15 | 56.8° | 56.4° |
C14 | C21 | C20 | H20 | 120.4° | 119.8° |
C14 | C21 | C20 | H21 | 120.5° | 119.7° |
C14 | C21 | C20 | C17 | 53.4° | 54.4° |
C21 | C14 | C15 | H11 | 82.1° | 68.7° |
C21 | C14 | C15 | H12 | 159.5° | 170.8° |
C14 | C21 | C20 | H18 | 66.5° | 174.5° |
C14 | C21 | C20 | H19 | 173.3° | 65.6° |
C14 | C21 | H20 | H21 | 118.7° | 120.4° |
C16 | C17 | C20 | C21 | 62.6° | 63.5° |
C16 | C17 | C20 | C18 | 131.3° | 120.1° |
C16 | C17 | C20 | H15 | 114.3° | 120.1° |
C16 | C17 | C18 | H15 | 114.8° | 119.9° |
C16 | C17 | C18 | F19 | 71.1° | 60.0° |
C17 | C16 | C15 | H11 | 76.8° | 65.1° |
C17 | C16 | C15 | H12 | 164.8° | 174.3° |
C17 | C16 | H13 | H14 | 119.7° | 120.0° |
C16 | C17 | C18 | H16 | 168.5° | 60.0° |
C16 | C17 | C18 | H17 | 49.2° | 180.0° |
C16 | C17 | C20 | H18 | 57.3° | 176.4° |
C16 | C17 | C20 | H19 | 177.5° | 56.4° |
C21 | C20 | C17 | H18 | 119.9° | 120.1° |
C21 | C20 | C17 | H19 | 119.9° | 119.9° |
C21 | C20 | C17 | C18 | 166.1° | 176.4° |
C21 | C20 | C17 | H15 | 51.6° | 56.6° |
C21 | C20 | H18 | H19 | 120.3° | 119.9° |
C20 | C21 | H20 | H21 | 118.7° | 120.3° |
C20 | C17 | C18 | H15 | 114.4° | 119.8° |
C20 | C17 | C18 | F19 | 59.7° | 179.6° |
C20 | C17 | C16 | H13 | 177.5° | 176.4° |
C20 | C17 | C16 | H14 | 62.7° | 56.3° |
C20 | C17 | C18 | H16 | 60.6° | 60.3° |
C20 | C17 | C18 | H17 | 179.9° | 59.7° |
C17 | C20 | H18 | H19 | 120.3° | 120.0° |
C17 | C20 | C21 | H20 | 173.8° | 174.2° |
C17 | C20 | C21 | H21 | 67.1° | 65.3° |
C17 | C18 | F19 | H16 | 120.3° | 120.0° |
C17 | C18 | F19 | H17 | 120.3° | 120.0° |
C18 | C17 | C16 | H13 | 51.6° | 56.3° |
C18 | C17 | C16 | H14 | 68.2° | 63.7° |
C17 | C18 | H16 | H17 | 119.0° | 120.0° |
C18 | C17 | C20 | H18 | 74.0° | 56.3° |
C18 | C17 | C20 | H19 | 46.2° | 63.7° |
F19 | C18 | C17 | H15 | 174.1° | 59.8° |
F19 | C18 | H16 | H17 | 119.0° | 120.0° |
H2 | C03 | C04 | H3 | 1.2° | 0.1° |
H5 | C08 | C09 | H6 | 1.2° | 0.0° |
H8 | C12 | C13 | H9 | 0.8° | 0.0° |
H11 | C15 | C16 | H13 | 43.3° | 54.9° |
H11 | C15 | C16 | H14 | 163.0° | 175.0° |
H12 | C15 | C16 | H13 | 75.1° | 65.7° |
H12 | C15 | C16 | H14 | 44.7° | 54.4° |
H13 | C16 | C17 | H15 | 63.3° | 63.6° |
H14 | C16 | C17 | H15 | 176.9° | 176.4° |
H15 | C17 | C18 | H16 | 53.7° | 179.9° |
H15 | C17 | C18 | H17 | 65.6° | 60.1° |
H15 | C17 | C20 | H18 | 171.5° | 63.5° |
H15 | C17 | C20 | H19 | 68.3° | 176.5° |
H18 | C20 | C21 | H20 | 53.9° | 65.7° |
H18 | C20 | C21 | H21 | 173.0° | 54.7° |
H19 | C20 | C21 | H20 | 66.3° | 54.2° |
H19 | C20 | C21 | H21 | 52.8° | 174.7° |
H22 | C22 | C23 | H23 | 0.3° | 0.1° |