5K5
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O02 | C21 | sing | 1.36Å | 1.36Å | |
C22 | C21 | doub | 1.39Å | 1.41Å | Aromatic |
C22 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
C21 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
C23 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
C20 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
C18 | C19 | sing | 1.39Å | 1.42Å | Aromatic |
C18 | C11 | sing | 1.48Å | 1.42Å | |
C13 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
C13 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
C11 | C12 | sing | 1.48Å | 1.40Å | |
C11 | C10 | doub | 1.34Å | 1.41Å | |
C12 | C17 | doub | 1.39Å | 1.42Å | Aromatic |
C15 | O01 | sing | 1.36Å | 1.36Å | |
C15 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
C01 | C10 | sing | 1.51Å | 1.41Å | |
C01 | C02 | sing | 1.53Å | 1.53Å | |
C10 | C09 | sing | 1.51Å | 1.42Å | |
C03 | C02 | sing | 1.53Å | 1.54Å | |
C03 | C04 | sing | 1.53Å | 1.54Å | |
C02 | C07 | sing | 1.53Å | 1.53Å | |
C04 | C05 | sing | 1.53Å | 1.53Å | |
C09 | C08 | sing | 1.53Å | 1.55Å | |
C07 | C08 | sing | 1.53Å | 1.53Å | |
C07 | C06 | sing | 1.53Å | 1.54Å | |
C05 | C06 | sing | 1.53Å | 1.53Å | |
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 | |
C03 | H5 | sing | 1.09Å | 1.10Å | |
C04 | H6 | sing | 1.09Å | 1.10Å | |
C04 | H7 | sing | 1.09Å | 1.10Å | |
C05 | H8 | sing | 1.09Å | 1.10Å | |
C05 | H9 | sing | 1.09Å | 1.10Å | |
C06 | H10 | sing | 1.09Å | 1.10Å | |
C06 | H11 | sing | 1.09Å | 1.10Å | |
C07 | H12 | sing | 1.09Å | 1.10Å | |
C08 | H13 | sing | 1.09Å | 1.10Å | |
C08 | H14 | sing | 1.09Å | 1.10Å | |
C09 | H15 | sing | 1.09Å | 1.10Å | |
C09 | H16 | sing | 1.09Å | 1.10Å | |
C13 | H19 | sing | 1.08Å | 1.08Å | |
C14 | H20 | sing | 1.08Å | 1.08Å | |
O01 | H21 | sing | 0.97Å | 0.95Å | |
C16 | H22 | sing | 1.08Å | 1.08Å | |
C17 | H23 | sing | 1.08Å | 1.08Å | |
C19 | H24 | sing | 1.08Å | 1.08Å | |
C20 | H25 | sing | 1.08Å | 1.08Å | |
O02 | H26 | sing | 0.97Å | 0.95Å | |
C22 | H27 | sing | 1.08Å | 1.08Å | |
C23 | H28 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O02 | C21 | C22 | 119.4° | 119.9° |
O02 | C21 | C20 | 118.9° | 119.9° |
C21 | O02 | H26 | 109.5° | 114.0° |
C21 | C22 | C23 | 119.1° | 120.1° |
C22 | C21 | C20 | 121.7° | 120.1° |
C21 | C22 | H27 | 120.4° | 119.9° |
C22 | C23 | C18 | 120.0° | 119.9° |
C23 | C22 | H27 | 120.4° | 120.0° |
C22 | C23 | H28 | 120.0° | 120.0° |
C21 | C20 | C19 | 119.1° | 120.1° |
C21 | C20 | H25 | 120.4° | 120.0° |
C23 | C18 | C19 | 120.6° | 119.9° |
C23 | C18 | C11 | 119.2° | 120.1° |
C18 | C23 | H28 | 120.0° | 120.0° |
C20 | C19 | C18 | 119.5° | 119.9° |
C20 | C19 | H24 | 120.2° | 120.0° |
C19 | C20 | H25 | 120.4° | 120.0° |
C19 | C18 | C11 | 120.1° | 120.1° |
C18 | C19 | H24 | 120.3° | 120.0° |
C18 | C11 | C12 | 118.2° | 120.0° |
C18 | C11 | C10 | 121.2° | 120.0° |
C14 | C13 | C12 | 119.7° | 120.0° |
C13 | C14 | C15 | 119.4° | 120.0° |
C14 | C13 | H19 | 120.2° | 120.0° |
C13 | C14 | H20 | 120.3° | 120.0° |
C13 | C12 | C11 | 119.8° | 120.1° |
C13 | C12 | C17 | 120.3° | 119.9° |
C12 | C13 | H19 | 120.2° | 120.0° |
C14 | C15 | O01 | 119.4° | 119.9° |
C14 | C15 | C16 | 121.6° | 120.2° |
C15 | C14 | H20 | 120.3° | 120.0° |
C12 | C11 | C10 | 119.3° | 120.0° |
C11 | C12 | C17 | 119.9° | 120.0° |
C11 | C10 | C01 | 118.6° | 120.9° |
C11 | C10 | C09 | 117.1° | 121.0° |
C12 | C17 | C16 | 119.9° | 119.9° |
C12 | C17 | H23 | 120.0° | 120.1° |
O01 | C15 | C16 | 119.0° | 119.9° |
C15 | O01 | H21 | 109.5° | 114.0° |
C15 | C16 | C17 | 119.1° | 120.1° |
C15 | C16 | H22 | 120.4° | 120.0° |
C17 | C16 | H22 | 120.5° | 119.9° |
C16 | C17 | H23 | 120.0° | 120.0° |
C10 | C01 | C02 | 111.7° | 108.8° |
C01 | C10 | C09 | 120.4° | 118.1° |
C10 | C01 | H1 | 108.9° | 109.6° |
C10 | C01 | H2 | 108.9° | 109.6° |
C01 | C02 | C03 | 109.7° | 108.6° |
C01 | C02 | C07 | 107.7° | 109.5° |
C02 | C01 | H1 | 108.9° | 109.6° |
C02 | C01 | H2 | 108.9° | 109.6° |
C01 | C02 | H3 | 108.9° | 109.6° |
C10 | C09 | C08 | 116.9° | 108.3° |
C10 | C09 | H15 | 107.6° | 109.7° |
C10 | C09 | H16 | 107.6° | 109.8° |
C02 | C03 | C04 | 114.2° | 109.8° |
C03 | C02 | C07 | 112.8° | 109.7° |
C03 | C02 | H3 | 108.7° | 109.9° |
C02 | C03 | H4 | 108.2° | 109.4° |
C02 | C03 | H5 | 108.3° | 109.5° |
C03 | C04 | C05 | 111.1° | 109.2° |
C04 | C03 | H4 | 108.3° | 109.4° |
C04 | C03 | H5 | 108.3° | 109.4° |
C03 | C04 | H6 | 109.1° | 109.5° |
C03 | C04 | H7 | 109.1° | 109.5° |
C02 | C07 | C08 | 110.5° | 109.9° |
C02 | C07 | C06 | 111.8° | 109.7° |
C07 | C02 | H3 | 108.9° | 109.5° |
C02 | C07 | H12 | 108.1° | 109.5° |
C04 | C05 | C06 | 111.5° | 109.2° |
C05 | C04 | H6 | 109.1° | 109.5° |
C05 | C04 | H7 | 109.1° | 109.5° |
C04 | C05 | H8 | 109.0° | 109.5° |
C04 | C05 | H9 | 109.0° | 109.5° |
C09 | C08 | C07 | 114.0° | 109.6° |
C09 | C08 | H13 | 108.3° | 109.4° |
C09 | C08 | H14 | 108.3° | 109.4° |
C08 | C09 | H15 | 107.5° | 109.7° |
C08 | C09 | H16 | 107.6° | 109.7° |
C08 | C07 | C06 | 110.0° | 108.7° |
C08 | C07 | H12 | 108.2° | 109.5° |
C07 | C08 | H13 | 108.4° | 109.4° |
C07 | C08 | H14 | 108.3° | 109.5° |
C07 | C06 | C05 | 115.2° | 109.8° |
C07 | C06 | H10 | 108.0° | 109.4° |
C07 | C06 | H11 | 108.1° | 109.4° |
C06 | C07 | H12 | 108.1° | 109.5° |
C06 | C05 | H8 | 109.0° | 109.5° |
C06 | C05 | H9 | 109.0° | 109.5° |
C05 | C06 | H10 | 108.0° | 109.4° |
C05 | C06 | H11 | 108.0° | 109.4° |
H1 | C01 | H2 | 109.5° | 109.7° |
H4 | C03 | H5 | 109.5° | 109.3° |
H6 | C04 | H7 | 109.5° | 109.5° |
H8 | C05 | H9 | 109.5° | 109.6° |
H10 | C06 | H11 | 109.5° | 109.4° |
H13 | C08 | H14 | 109.5° | 109.4° |
H15 | C09 | H16 | 109.5° | 109.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O02 | C21 | C22 | C20 | 179.9° | 180.0° |
O02 | C21 | C22 | C23 | 179.9° | 179.7° |
O02 | C21 | C20 | C19 | 179.8° | 180.0° |
O02 | C21 | C20 | H25 | 0.2° | 0.1° |
O02 | C21 | C22 | H27 | 0.1° | 0.1° |
C21 | C22 | C23 | H27 | 180.0° | 179.8° |
C21 | C22 | C23 | C18 | 0.0° | 0.5° |
C22 | C21 | C20 | C19 | 0.3° | 0.0° |
C22 | C21 | C20 | H25 | 179.8° | 179.9° |
C22 | C21 | O02 | H26 | 180.0° | 90.0° |
C21 | C22 | C23 | H28 | 179.9° | 180.0° |
C23 | C22 | C21 | C20 | 0.0° | 0.3° |
C22 | C23 | C18 | H28 | 180.0° | 179.5° |
C22 | C23 | C18 | C19 | 0.4° | 0.5° |
C22 | C23 | C18 | C11 | 179.7° | 179.8° |
C21 | C20 | C19 | H25 | 180.0° | 179.9° |
C21 | C20 | C19 | C18 | 0.6° | 0.1° |
C21 | C20 | C19 | H24 | 179.4° | 179.9° |
C20 | C21 | O02 | H26 | 0.1° | 90.0° |
C20 | C21 | C22 | H27 | 180.0° | 180.0° |
C23 | C18 | C19 | C20 | 0.7° | 0.3° |
C23 | C18 | C19 | C11 | 179.3° | 179.7° |
C23 | C18 | C11 | C12 | 30.3° | 114.7° |
C23 | C18 | C11 | C10 | 136.8° | 65.3° |
C23 | C18 | C19 | H24 | 179.3° | 179.8° |
C18 | C23 | C22 | H27 | 179.9° | 179.7° |
C20 | C19 | C18 | H24 | 180.0° | 179.9° |
C20 | C19 | C18 | C11 | 180.0° | 180.0° |
C19 | C18 | C11 | C12 | 149.0° | 64.9° |
C19 | C18 | C11 | C10 | 43.9° | 115.0° |
C18 | C19 | C20 | H25 | 179.4° | 180.0° |
C19 | C18 | C23 | H28 | 179.6° | 180.0° |
C18 | C11 | C12 | C13 | 103.7° | 115.3° |
C18 | C11 | C12 | C10 | 167.4° | 180.0° |
C18 | C11 | C12 | C17 | 76.1° | 65.0° |
C18 | C11 | C10 | C01 | 50.0° | 0.0° |
C18 | C11 | C10 | C09 | 152.1° | 180.0° |
C11 | C18 | C19 | H24 | 0.1° | 0.1° |
C11 | C18 | C23 | H28 | 0.3° | 0.3° |
C14 | C13 | C12 | H19 | 180.0° | 180.0° |
C13 | C14 | C15 | H20 | 180.0° | 180.0° |
C14 | C13 | C12 | C11 | 180.0° | 180.0° |
C14 | C13 | C12 | C17 | 0.3° | 0.2° |
C13 | C14 | C15 | O01 | 179.9° | 180.0° |
C13 | C14 | C15 | C16 | 0.1° | 0.0° |
C12 | C13 | C14 | C15 | 0.2° | 0.0° |
C13 | C12 | C11 | C17 | 179.7° | 179.8° |
C13 | C12 | C11 | C10 | 63.7° | 64.7° |
C13 | C12 | C17 | C16 | 0.2° | 0.4° |
C12 | C13 | C14 | H20 | 179.8° | 179.9° |
C13 | C12 | C17 | H23 | 179.8° | 179.7° |
C14 | C15 | O01 | C16 | 180.0° | 180.0° |
C14 | C15 | C16 | C17 | 0.1° | 0.3° |
C15 | C14 | C13 | H19 | 179.7° | 180.0° |
C14 | C15 | O01 | H21 | 180.0° | 90.0° |
C14 | C15 | C16 | H22 | 180.0° | 179.9° |
C11 | C12 | C17 | C16 | 179.9° | 179.8° |
C12 | C11 | C10 | C01 | 117.0° | 180.0° |
C12 | C11 | C10 | C09 | 40.9° | 0.0° |
C11 | C12 | C13 | H19 | 0.0° | 0.0° |
C11 | C12 | C17 | H23 | 0.1° | 0.1° |
C10 | C11 | C12 | C17 | 116.5° | 115.1° |
C11 | C10 | C01 | C09 | 157.2° | 180.0° |
C11 | C10 | C01 | C02 | 173.7° | 128.4° |
C11 | C10 | C09 | C08 | 128.8° | 128.2° |
C11 | C10 | C01 | H1 | 65.9° | 111.8° |
C11 | C10 | C01 | H2 | 53.4° | 8.6° |
C11 | C10 | C09 | H15 | 7.7° | 8.5° |
C11 | C10 | C09 | H16 | 110.1° | 112.1° |
C12 | C17 | C16 | C15 | 0.1° | 0.5° |
C12 | C17 | C16 | H23 | 180.0° | 179.9° |
C17 | C12 | C13 | H19 | 179.7° | 179.8° |
C12 | C17 | C16 | H22 | 179.9° | 179.7° |
O01 | C15 | C16 | C17 | 180.0° | 179.8° |
O01 | C15 | C14 | H20 | 0.1° | 0.0° |
O01 | C15 | C16 | H22 | 0.0° | 0.0° |
C15 | C16 | C17 | H22 | 180.0° | 179.8° |
C16 | C15 | C14 | H20 | 179.9° | 180.0° |
C16 | C15 | O01 | H21 | 0.0° | 90.0° |
C15 | C16 | C17 | H23 | 179.9° | 179.7° |
C10 | C01 | C02 | H1 | 120.3° | 119.8° |
C10 | C01 | C02 | H2 | 120.3° | 119.8° |
C10 | C01 | C02 | C03 | 175.4° | 174.1° |
C10 | C01 | C02 | C07 | 61.5° | 54.3° |
C01 | C10 | C09 | C08 | 28.7° | 51.8° |
C10 | C01 | H1 | H2 | 119.0° | 120.3° |
C10 | C01 | C02 | H3 | 56.4° | 65.9° |
C01 | C10 | C09 | H15 | 149.7° | 171.5° |
C01 | C10 | C09 | H16 | 92.4° | 67.9° |
C02 | C01 | C10 | C09 | 16.6° | 51.6° |
C01 | C02 | C03 | C07 | 120.1° | 119.7° |
C01 | C02 | C03 | H3 | 119.0° | 119.8° |
C01 | C02 | C03 | C04 | 142.7° | 179.0° |
C01 | C02 | C07 | H3 | 117.9° | 120.2° |
C01 | C02 | C07 | C08 | 59.7° | 62.8° |
C01 | C02 | C07 | C06 | 177.5° | 177.8° |
C02 | C01 | H1 | H2 | 119.0° | 120.3° |
C01 | C02 | C03 | H4 | 96.6° | 60.9° |
C01 | C02 | C03 | H5 | 22.0° | 58.9° |
C01 | C02 | C07 | H12 | 58.5° | 57.5° |
C10 | C09 | C08 | H15 | 121.1° | 119.7° |
C10 | C09 | C08 | H16 | 121.1° | 119.8° |
C10 | C09 | C08 | C07 | 27.8° | 55.0° |
C09 | C10 | C01 | H1 | 136.9° | 68.2° |
C09 | C10 | C01 | H2 | 103.7° | 171.4° |
C10 | C09 | C08 | H13 | 92.9° | 65.0° |
C10 | C09 | C08 | H14 | 148.4° | 175.1° |
C10 | C09 | H15 | H16 | 116.6° | 120.6° |
C02 | C03 | C04 | H4 | 120.7° | 120.1° |
C02 | C03 | C04 | H5 | 120.7° | 120.2° |
C03 | C02 | C07 | H3 | 120.8° | 120.6° |
C02 | C03 | C04 | C05 | 34.6° | 60.3° |
C03 | C02 | C07 | C08 | 179.1° | 178.1° |
C03 | C02 | C07 | C06 | 56.2° | 58.6° |
C03 | C02 | C01 | H1 | 55.0° | 54.3° |
C03 | C02 | C01 | H2 | 64.3° | 66.2° |
C02 | C03 | H4 | H5 | 117.8° | 119.9° |
C02 | C03 | C04 | H6 | 154.8° | 59.6° |
C02 | C03 | C04 | H7 | 85.7° | 179.8° |
C03 | C02 | C07 | H12 | 62.7° | 61.6° |
C04 | C03 | C02 | C07 | 22.7° | 59.3° |
C03 | C04 | C05 | H6 | 120.2° | 119.9° |
C03 | C04 | C05 | H7 | 120.2° | 119.9° |
C03 | C04 | C05 | C06 | 60.5° | 60.6° |
C04 | C03 | C02 | H3 | 98.2° | 61.1° |
C04 | C03 | H4 | H5 | 117.8° | 119.8° |
C03 | C04 | H6 | H7 | 119.3° | 120.1° |
C03 | C04 | C05 | H8 | 59.8° | 179.5° |
C03 | C04 | C05 | H9 | 179.2° | 59.3° |
C02 | C07 | C08 | C09 | 16.7° | 63.4° |
C02 | C07 | C08 | C06 | 123.9° | 120.1° |
C02 | C07 | C08 | H12 | 118.2° | 120.3° |
C02 | C07 | C06 | H12 | 118.9° | 120.2° |
C02 | C07 | C06 | C05 | 30.2° | 59.3° |
C07 | C02 | C01 | H1 | 178.2° | 65.5° |
C07 | C02 | C01 | H2 | 58.8° | 174.0° |
C07 | C02 | C03 | H4 | 143.4° | 179.5° |
C07 | C02 | C03 | H5 | 98.0° | 60.8° |
C02 | C07 | C06 | H10 | 151.1° | 60.8° |
C02 | C07 | C06 | H11 | 90.6° | 179.4° |
C02 | C07 | C08 | H13 | 137.3° | 56.7° |
C02 | C07 | C08 | H14 | 104.0° | 176.6° |
C04 | C05 | C06 | C07 | 26.8° | 60.3° |
C04 | C05 | C06 | H8 | 120.3° | 119.9° |
C04 | C05 | C06 | H9 | 120.3° | 119.9° |
C05 | C04 | C03 | H4 | 86.1° | 179.6° |
C05 | C04 | C03 | H5 | 155.3° | 59.9° |
C05 | C04 | H6 | H7 | 119.3° | 120.1° |
C04 | C05 | H8 | H9 | 119.1° | 120.1° |
C04 | C05 | C06 | H10 | 94.0° | 59.8° |
C04 | C05 | C06 | H11 | 147.7° | 179.7° |
C09 | C08 | C07 | H13 | 120.7° | 120.0° |
C09 | C08 | C07 | H14 | 120.7° | 120.0° |
C09 | C08 | C07 | C06 | 140.6° | 176.6° |
C09 | C08 | C07 | H12 | 101.6° | 56.9° |
C09 | C08 | H13 | H14 | 117.9° | 119.9° |
C08 | C09 | H15 | H16 | 116.6° | 120.5° |
C08 | C07 | C06 | H12 | 117.9° | 119.6° |
C08 | C07 | C06 | C05 | 153.4° | 179.5° |
C08 | C07 | C02 | H3 | 58.2° | 57.4° |
C08 | C07 | C06 | H10 | 85.8° | 59.4° |
C08 | C07 | C06 | H11 | 32.6° | 60.5° |
C07 | C08 | H13 | H14 | 117.9° | 120.0° |
C07 | C08 | C09 | H15 | 148.9° | 174.7° |
C07 | C08 | C09 | H16 | 93.3° | 64.8° |
C07 | C06 | C05 | H10 | 120.8° | 120.1° |
C07 | C06 | C05 | H11 | 120.9° | 120.0° |
C06 | C07 | C02 | H3 | 64.6° | 62.0° |
C07 | C06 | C05 | H8 | 93.5° | 179.8° |
C07 | C06 | C05 | H9 | 147.1° | 59.7° |
C07 | C06 | H10 | H11 | 117.4° | 119.8° |
C06 | C07 | C08 | H13 | 98.8° | 63.4° |
C06 | C07 | C08 | H14 | 19.9° | 56.5° |
C06 | C05 | C04 | H6 | 179.3° | 59.3° |
C06 | C05 | C04 | H7 | 59.8° | 179.5° |
C06 | C05 | H8 | H9 | 119.1° | 120.1° |
C05 | C06 | H10 | H11 | 117.4° | 119.9° |
C05 | C06 | C07 | H12 | 88.7° | 60.9° |
H1 | C01 | C02 | H3 | 63.9° | 174.3° |
H2 | C01 | C02 | H3 | 176.8° | 53.9° |
H3 | C02 | C03 | H4 | 22.4° | 59.0° |
H3 | C02 | C03 | H5 | 141.1° | 178.8° |
H3 | C02 | C07 | H12 | 176.5° | 177.7° |
H4 | C03 | C04 | H6 | 34.1° | 60.5° |
H4 | C03 | C04 | H7 | 153.7° | 59.7° |
H5 | C03 | C04 | H6 | 84.5° | 179.8° |
H5 | C03 | C04 | H7 | 35.0° | 60.1° |
H6 | C04 | C05 | H8 | 60.4° | 60.6° |
H6 | C04 | C05 | H9 | 59.0° | 179.3° |
H7 | C04 | C05 | H8 | 179.9° | 59.6° |
H7 | C04 | C05 | H9 | 60.5° | 60.6° |
H8 | C05 | C06 | H10 | 145.7° | 60.1° |
H8 | C05 | C06 | H11 | 27.4° | 59.8° |
H9 | C05 | C06 | H10 | 26.3° | 179.8° |
H9 | C05 | C06 | H11 | 92.0° | 60.4° |
H10 | C06 | C07 | H12 | 32.1° | 179.0° |
H11 | C06 | C07 | H12 | 150.5° | 59.1° |
H12 | C07 | C08 | H13 | 19.1° | 177.0° |
H12 | C07 | C08 | H14 | 137.8° | 63.1° |
H13 | C08 | C09 | H15 | 28.2° | 54.7° |
H13 | C08 | C09 | H16 | 146.0° | 175.2° |
H14 | C08 | C09 | H15 | 90.5° | 65.2° |
H14 | C08 | C09 | H16 | 27.4° | 55.3° |
H19 | C13 | C14 | H20 | 0.3° | 0.0° |
H22 | C16 | C17 | H23 | 0.1° | 0.1° |
H24 | C19 | C20 | H25 | 0.6° | 0.2° |
H27 | C22 | C23 | H28 | 0.1° | 0.2° |