5KG
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C21 | O03 | sing | 1.43Å | 1.40Å | |
C21 | C20 | sing | 1.53Å | 1.51Å | |
C19 | C16 | sing | 1.53Å | 1.52Å | |
C19 | C18 | sing | 1.53Å | 1.52Å | |
C19 | C20 | sing | 1.53Å | 1.53Å | |
C15 | C16 | sing | 1.53Å | 1.51Å | |
C15 | C14 | sing | 1.51Å | 1.39Å | |
C17 | C18 | sing | 1.53Å | 1.53Å | |
C17 | C14 | sing | 1.51Å | 1.39Å | |
C14 | C07 | doub | 1.34Å | 1.40Å | |
C09 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
C09 | C08 | sing | 1.39Å | 1.40Å | Aromatic |
C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
C07 | C08 | sing | 1.48Å | 1.40Å | |
C07 | C06 | sing | 1.48Å | 1.39Å | |
C01 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
C01 | C02 | sing | 1.38Å | 1.38Å | Aromatic |
C08 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
C06 | C05 | sing | 1.39Å | 1.38Å | Aromatic |
C02 | C03 | doub | 1.39Å | 1.38Å | Aromatic |
C11 | O02 | sing | 1.36Å | 1.31Å | |
C11 | C12 | doub | 1.39Å | 1.37Å | Aromatic |
C05 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
C03 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
C03 | O01 | sing | 1.36Å | 1.30Å | |
C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
C01 | H1 | sing | 1.08Å | 1.08Å | |
C02 | H2 | sing | 1.08Å | 1.08Å | |
O01 | H3 | sing | 0.97Å | 0.95Å | |
C04 | H4 | sing | 1.08Å | 1.08Å | |
C05 | H5 | sing | 1.08Å | 1.08Å | |
C09 | H7 | sing | 1.08Å | 1.08Å | |
C10 | H8 | sing | 1.08Å | 1.08Å | |
O02 | H9 | sing | 0.97Å | 0.95Å | |
C12 | H10 | sing | 1.08Å | 1.08Å | |
C13 | H11 | sing | 1.08Å | 1.08Å | |
C15 | H13 | sing | 1.09Å | 1.10Å | |
C15 | H14 | sing | 1.09Å | 1.10Å | |
C16 | H15 | sing | 1.09Å | 1.10Å | |
C16 | H16 | sing | 1.09Å | 1.10Å | |
C17 | H17 | sing | 1.09Å | 1.10Å | |
C17 | H18 | sing | 1.09Å | 1.10Å | |
C18 | H19 | sing | 1.09Å | 1.10Å | |
C18 | H20 | sing | 1.09Å | 1.10Å | |
C19 | H21 | sing | 1.09Å | 1.10Å | |
C20 | H22 | sing | 1.09Å | 1.10Å | |
C20 | H23 | sing | 1.09Å | 1.10Å | |
C21 | H24 | sing | 1.09Å | 1.10Å | |
C21 | H25 | sing | 1.09Å | 1.10Å | |
O03 | H26 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O03 | C21 | C20 | 109.2° | 109.5° |
O03 | C21 | H24 | 109.5° | 109.4° |
O03 | C21 | H25 | 109.5° | 109.5° |
C21 | O03 | H26 | 109.5° | 114.0° |
C21 | C20 | C19 | 114.4° | 109.4° |
C21 | C20 | H22 | 108.2° | 109.5° |
C21 | C20 | H23 | 108.2° | 109.5° |
C20 | C21 | H24 | 109.5° | 109.5° |
C20 | C21 | H25 | 109.5° | 109.5° |
C16 | C19 | C18 | 112.7° | 109.9° |
C16 | C19 | C20 | 110.1° | 109.4° |
C19 | C16 | C15 | 111.2° | 109.4° |
C19 | C16 | H15 | 109.1° | 109.5° |
C19 | C16 | H16 | 109.0° | 109.5° |
C16 | C19 | H21 | 108.7° | 109.4° |
C18 | C19 | C20 | 107.9° | 109.5° |
C19 | C18 | C17 | 116.7° | 109.3° |
C19 | C18 | H19 | 107.6° | 109.6° |
C19 | C18 | H20 | 107.6° | 109.5° |
C18 | C19 | H21 | 108.7° | 109.2° |
C20 | C19 | H21 | 108.6° | 109.4° |
C19 | C20 | H22 | 108.2° | 109.5° |
C19 | C20 | H23 | 108.2° | 109.4° |
C16 | C15 | C14 | 113.2° | 108.5° |
C16 | C15 | H13 | 108.5° | 109.6° |
C16 | C15 | H14 | 108.5° | 109.6° |
C15 | C16 | H15 | 109.0° | 109.5° |
C15 | C16 | H16 | 109.1° | 109.5° |
C15 | C14 | C17 | 118.4° | 118.3° |
C15 | C14 | C07 | 121.5° | 120.8° |
C14 | C15 | H13 | 108.5° | 109.6° |
C14 | C15 | H14 | 108.5° | 109.7° |
C18 | C17 | C14 | 114.5° | 108.5° |
C18 | C17 | H17 | 108.2° | 109.6° |
C18 | C17 | H18 | 108.2° | 109.6° |
C17 | C18 | H19 | 107.6° | 109.5° |
C17 | C18 | H20 | 107.6° | 109.5° |
C17 | C14 | C07 | 119.4° | 120.9° |
C14 | C17 | H17 | 108.2° | 109.6° |
C14 | C17 | H18 | 108.2° | 109.7° |
C14 | C07 | C08 | 121.5° | 120.0° |
C14 | C07 | C06 | 121.2° | 120.0° |
C10 | C09 | C08 | 121.4° | 120.0° |
C09 | C10 | C11 | 119.3° | 120.1° |
C10 | C09 | H7 | 119.3° | 120.0° |
C09 | C10 | H8 | 120.4° | 120.0° |
C09 | C08 | C07 | 123.3° | 120.1° |
C09 | C08 | C13 | 117.2° | 119.8° |
C08 | C09 | H7 | 119.3° | 120.0° |
C10 | C11 | O02 | 121.7° | 120.0° |
C10 | C11 | C12 | 120.4° | 120.1° |
C11 | C10 | H8 | 120.4° | 119.9° |
C08 | C07 | C06 | 117.1° | 120.0° |
C07 | C08 | C13 | 119.5° | 120.1° |
C07 | C06 | C01 | 117.3° | 120.1° |
C07 | C06 | C05 | 120.5° | 120.1° |
C06 | C01 | C02 | 119.9° | 119.9° |
C01 | C06 | C05 | 122.2° | 119.8° |
C06 | C01 | H1 | 120.0° | 120.0° |
C01 | C02 | C03 | 117.8° | 120.1° |
C02 | C01 | H1 | 120.1° | 120.0° |
C01 | C02 | H2 | 121.1° | 120.0° |
C08 | C13 | C12 | 122.0° | 119.9° |
C08 | C13 | H11 | 119.0° | 120.0° |
C06 | C05 | C04 | 118.2° | 119.9° |
C06 | C05 | H5 | 120.9° | 120.0° |
C02 | C03 | C04 | 122.7° | 120.2° |
C02 | C03 | O01 | 120.5° | 119.9° |
C03 | C02 | H2 | 121.1° | 120.0° |
O02 | C11 | C12 | 117.9° | 119.9° |
C11 | O02 | H9 | 109.5° | 114.0° |
C11 | C12 | C13 | 119.7° | 120.1° |
C11 | C12 | H10 | 120.2° | 120.0° |
C05 | C04 | C03 | 119.2° | 120.1° |
C05 | C04 | H4 | 120.4° | 119.9° |
C04 | C05 | H5 | 120.9° | 120.1° |
C04 | C03 | O01 | 116.7° | 119.9° |
C03 | C04 | H4 | 120.4° | 120.0° |
C03 | O01 | H3 | 109.5° | 114.0° |
C13 | C12 | H10 | 120.2° | 119.9° |
C12 | C13 | H11 | 119.0° | 120.1° |
H13 | C15 | H14 | 109.4° | 109.8° |
H15 | C16 | H16 | 109.4° | 109.5° |
H17 | C17 | H18 | 109.5° | 109.8° |
H19 | C18 | H20 | 109.5° | 109.5° |
H22 | C20 | H23 | 109.5° | 109.5° |
H24 | C21 | H25 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O03 | C21 | C20 | H24 | 119.9° | 120.0° |
O03 | C21 | C20 | H25 | 120.0° | 120.0° |
O03 | C21 | C20 | C19 | 119.9° | 179.9° |
O03 | C21 | C20 | H22 | 119.3° | 60.0° |
O03 | C21 | C20 | H23 | 0.8° | 60.0° |
O03 | C21 | H24 | H25 | 120.1° | 120.0° |
C21 | C20 | C19 | C16 | 119.8° | 175.0° |
C21 | C20 | C19 | C18 | 116.9° | 64.5° |
C21 | C20 | C19 | H22 | 120.7° | 120.0° |
C21 | C20 | C19 | H23 | 120.7° | 120.0° |
C21 | C20 | C19 | H21 | 0.8° | 55.2° |
C21 | C20 | H22 | H23 | 117.8° | 120.0° |
C20 | C21 | H24 | H25 | 120.1° | 120.0° |
C20 | C21 | O03 | H26 | 180.0° | 180.0° |
C16 | C19 | C18 | C20 | 121.8° | 120.2° |
C16 | C19 | C18 | H21 | 120.6° | 120.0° |
C16 | C19 | C20 | H21 | 118.9° | 119.9° |
C19 | C16 | C15 | H15 | 120.3° | 120.0° |
C19 | C16 | C15 | H16 | 120.3° | 120.0° |
C19 | C16 | C15 | C14 | 54.0° | 54.7° |
C16 | C19 | C18 | C17 | 34.6° | 63.4° |
C19 | C16 | C15 | H13 | 66.5° | 174.3° |
C19 | C16 | C15 | H14 | 174.6° | 65.1° |
C19 | C16 | H15 | H16 | 119.2° | 120.0° |
C16 | C19 | C18 | H19 | 86.4° | 176.6° |
C16 | C19 | C18 | H20 | 155.7° | 56.6° |
C16 | C19 | C20 | H22 | 1.0° | 64.9° |
C16 | C19 | C20 | H23 | 119.5° | 55.0° |
C18 | C19 | C20 | H21 | 117.7° | 119.6° |
C18 | C19 | C16 | C15 | 44.1° | 63.4° |
C19 | C18 | C17 | H19 | 121.0° | 120.1° |
C19 | C18 | C17 | H20 | 121.1° | 119.9° |
C19 | C18 | C17 | C14 | 32.4° | 54.6° |
C18 | C19 | C16 | H15 | 164.4° | 56.6° |
C18 | C19 | C16 | H16 | 76.2° | 176.6° |
C19 | C18 | C17 | H17 | 153.2° | 65.1° |
C19 | C18 | C17 | H18 | 88.4° | 174.3° |
C19 | C18 | H19 | H20 | 116.7° | 120.0° |
C18 | C19 | C20 | H22 | 122.4° | 55.6° |
C18 | C19 | C20 | H23 | 3.8° | 175.6° |
C20 | C19 | C16 | C15 | 164.6° | 176.3° |
C20 | C19 | C18 | C17 | 156.4° | 176.4° |
C20 | C19 | C16 | H15 | 75.1° | 63.7° |
C20 | C19 | C16 | H16 | 44.3° | 56.3° |
C20 | C19 | C18 | H19 | 35.4° | 56.4° |
C20 | C19 | C18 | H20 | 82.5° | 63.6° |
C19 | C20 | H22 | H23 | 117.8° | 120.0° |
C19 | C20 | C21 | H24 | 0.0° | 60.0° |
C19 | C20 | C21 | H25 | 120.1° | 60.1° |
C16 | C15 | C14 | H13 | 120.6° | 119.7° |
C16 | C15 | C14 | H14 | 120.6° | 119.7° |
C16 | C15 | C14 | C17 | 54.9° | 51.7° |
C16 | C15 | C14 | C07 | 115.6° | 128.7° |
C16 | C15 | H13 | H14 | 118.3° | 120.5° |
C15 | C16 | H15 | H16 | 119.2° | 120.0° |
C15 | C16 | C19 | H21 | 76.5° | 56.5° |
C15 | C14 | C17 | C18 | 42.8° | 51.7° |
C15 | C14 | C17 | C07 | 170.7° | 179.6° |
C15 | C14 | C07 | C08 | 162.5° | 180.0° |
C15 | C14 | C07 | C06 | 12.0° | 0.1° |
C14 | C15 | H13 | H14 | 118.3° | 120.5° |
C14 | C15 | C16 | H15 | 174.3° | 65.3° |
C14 | C15 | C16 | H16 | 66.2° | 174.6° |
C15 | C14 | C17 | H17 | 163.6° | 68.0° |
C15 | C14 | C17 | H18 | 77.9° | 171.4° |
C18 | C17 | C14 | H17 | 120.8° | 119.7° |
C18 | C17 | C14 | H18 | 120.7° | 119.7° |
C18 | C17 | C14 | C07 | 127.9° | 128.7° |
C18 | C17 | H17 | H18 | 117.7° | 120.4° |
C17 | C18 | H19 | H20 | 116.7° | 120.0° |
C17 | C18 | C19 | H21 | 85.9° | 56.7° |
C17 | C14 | C07 | C08 | 27.1° | 0.4° |
C17 | C14 | C07 | C06 | 158.4° | 179.7° |
C17 | C14 | C15 | H13 | 65.7° | 171.3° |
C17 | C14 | C15 | H14 | 175.5° | 68.1° |
C14 | C17 | H17 | H18 | 117.7° | 120.6° |
C14 | C17 | C18 | H19 | 88.6° | 174.7° |
C14 | C17 | C18 | H20 | 153.4° | 65.3° |
C14 | C07 | C08 | C09 | 35.7° | 64.7° |
C14 | C07 | C08 | C06 | 174.7° | 180.0° |
C14 | C07 | C06 | C01 | 113.1° | 115.0° |
C14 | C07 | C08 | C13 | 145.2° | 115.1° |
C14 | C07 | C06 | C05 | 68.0° | 65.0° |
C07 | C14 | C15 | H13 | 123.8° | 9.0° |
C07 | C14 | C15 | H14 | 5.0° | 111.5° |
C07 | C14 | C17 | H17 | 7.1° | 111.6° |
C07 | C14 | C17 | H18 | 111.4° | 9.0° |
C10 | C09 | C08 | H7 | 180.0° | 179.9° |
C09 | C10 | C11 | H8 | 180.0° | 179.9° |
C10 | C09 | C08 | C07 | 179.4° | 180.0° |
C10 | C09 | C08 | C13 | 0.3° | 0.3° |
C09 | C10 | C11 | O02 | 179.9° | 180.0° |
C09 | C10 | C11 | C12 | 1.7° | 0.0° |
C08 | C09 | C10 | C11 | 0.9° | 0.0° |
C09 | C08 | C07 | C13 | 179.1° | 179.7° |
C09 | C08 | C07 | C06 | 139.0° | 115.3° |
C09 | C08 | C13 | C12 | 0.6° | 0.5° |
C08 | C09 | C10 | H8 | 179.1° | 179.9° |
C09 | C08 | C13 | H11 | 179.4° | 179.7° |
C10 | C11 | O02 | C12 | 178.2° | 180.0° |
C10 | C11 | C12 | C13 | 1.4° | 0.3° |
C11 | C10 | C09 | H7 | 179.1° | 179.9° |
C10 | C11 | O02 | H9 | 180.0° | 90.0° |
C10 | C11 | C12 | H10 | 178.6° | 180.0° |
C08 | C07 | C06 | C01 | 61.6° | 65.0° |
C08 | C07 | C06 | C05 | 117.3° | 115.1° |
C07 | C08 | C13 | C12 | 179.8° | 179.8° |
C07 | C08 | C09 | H7 | 0.6° | 0.1° |
C07 | C08 | C13 | H11 | 0.2° | 0.0° |
C07 | C06 | C01 | C05 | 178.9° | 179.9° |
C07 | C06 | C01 | C02 | 178.9° | 179.9° |
C06 | C07 | C08 | C13 | 40.1° | 65.0° |
C07 | C06 | C05 | C04 | 179.5° | 179.9° |
C07 | C06 | C01 | H1 | 1.1° | 0.2° |
C07 | C06 | C05 | H5 | 0.5° | 0.1° |
C06 | C01 | C02 | H1 | 180.0° | 179.8° |
C06 | C01 | C02 | C03 | 0.5° | 0.0° |
C01 | C06 | C05 | C04 | 0.7° | 0.0° |
C06 | C01 | C02 | H2 | 179.5° | 180.0° |
C01 | C06 | C05 | H5 | 179.3° | 180.0° |
C02 | C01 | C06 | C05 | 0.1° | 0.0° |
C01 | C02 | C03 | H2 | 180.0° | 180.0° |
C01 | C02 | C03 | C04 | 0.5° | 0.0° |
C01 | C02 | C03 | O01 | 179.8° | 180.0° |
C08 | C13 | C12 | C11 | 0.2° | 0.5° |
C08 | C13 | C12 | H11 | 180.0° | 179.8° |
C13 | C08 | C09 | H7 | 179.7° | 179.8° |
C08 | C13 | C12 | H10 | 179.8° | 179.7° |
C06 | C05 | C04 | H5 | 180.0° | 180.0° |
C06 | C05 | C04 | C03 | 0.6° | 0.0° |
C05 | C06 | C01 | H1 | 180.0° | 179.8° |
C06 | C05 | C04 | H4 | 179.4° | 180.0° |
C02 | C03 | C04 | C05 | 0.1° | 0.0° |
C02 | C03 | C04 | O01 | 179.7° | 180.0° |
C03 | C02 | C01 | H1 | 179.5° | 179.8° |
C02 | C03 | O01 | H3 | 180.0° | 90.0° |
C02 | C03 | C04 | H4 | 179.9° | 180.0° |
O02 | C11 | C12 | C13 | 179.6° | 179.7° |
O02 | C11 | C10 | H8 | 0.1° | 0.1° |
O02 | C11 | C12 | H10 | 0.4° | 0.0° |
C11 | C12 | C13 | H10 | 180.0° | 179.7° |
C12 | C11 | C10 | H8 | 178.3° | 179.9° |
C12 | C11 | O02 | H9 | 1.8° | 90.0° |
C11 | C12 | C13 | H11 | 179.8° | 179.7° |
C05 | C04 | C03 | H4 | 180.0° | 180.0° |
C05 | C04 | C03 | O01 | 179.6° | 180.0° |
C04 | C03 | C02 | H2 | 179.5° | 180.0° |
C04 | C03 | O01 | H3 | 0.3° | 90.0° |
C03 | C04 | C05 | H5 | 179.3° | 180.0° |
O01 | C03 | C02 | H2 | 0.2° | 0.0° |
O01 | C03 | C04 | H4 | 0.4° | 0.0° |
H1 | C01 | C02 | H2 | 0.6° | 0.2° |
H4 | C04 | C05 | H5 | 0.6° | 0.0° |
H7 | C09 | C10 | H8 | 0.9° | 0.0° |
H10 | C12 | C13 | H11 | 0.2° | 0.0° |
H13 | C15 | C16 | H15 | 53.7° | 54.3° |
H13 | C15 | C16 | H16 | 173.2° | 65.7° |
H14 | C15 | C16 | H15 | 65.1° | 174.9° |
H14 | C15 | C16 | H16 | 54.4° | 54.9° |
H15 | C16 | C19 | H21 | 43.8° | 176.5° |
H16 | C16 | C19 | H21 | 163.2° | 63.5° |
H17 | C17 | C18 | H19 | 32.2° | 55.0° |
H17 | C17 | C18 | H20 | 85.8° | 175.0° |
H18 | C17 | C18 | H19 | 150.6° | 65.6° |
H18 | C17 | C18 | H20 | 32.7° | 54.4° |
H19 | C18 | C19 | H21 | 153.0° | 63.3° |
H20 | C18 | C19 | H21 | 35.1° | 176.6° |
H21 | C19 | C20 | H22 | 119.9° | 175.2° |
H21 | C19 | C20 | H23 | 121.6° | 64.8° |
H22 | C20 | C21 | H24 | 120.7° | 180.0° |
H22 | C20 | C21 | H25 | 0.6° | 60.0° |
H23 | C20 | C21 | H24 | 120.7° | 60.0° |
H23 | C20 | C21 | H25 | 119.2° | 180.0° |
H24 | C21 | O03 | H26 | 60.0° | 60.1° |
H25 | C21 | O03 | H26 | 60.0° | 60.0° |