5HX
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C02 | C01 | sing | 1.52Å | 1.54Å | |
C02 | C03 | sing | 1.52Å | 1.54Å | |
C01 | C08 | sing | 1.53Å | 1.54Å | |
C03 | C04 | sing | 1.53Å | 1.54Å | |
C08 | C07 | sing | 1.53Å | 1.55Å | |
C08 | C09 | sing | 1.52Å | 1.53Å | |
C04 | C09 | sing | 1.52Å | 1.53Å | |
C04 | C05 | sing | 1.53Å | 1.55Å | |
C07 | C06 | sing | 1.52Å | 1.54Å | |
C06 | C05 | sing | 1.52Å | 1.53Å | |
C09 | C10 | doub | 1.34Å | 1.37Å | |
C22 | C21 | doub | 1.38Å | 1.34Å | Aromatic |
C22 | C12 | sing | 1.40Å | 1.35Å | Aromatic |
C21 | C20 | sing | 1.39Å | 1.34Å | Aromatic |
C10 | C12 | sing | 1.48Å | 1.37Å | |
C10 | C11 | sing | 1.48Å | 1.36Å | |
C13 | C11 | doub | 1.39Å | 1.35Å | Aromatic |
C13 | C14 | sing | 1.38Å | 1.34Å | Aromatic |
C12 | C18 | doub | 1.39Å | 1.36Å | Aromatic |
C11 | C17 | sing | 1.39Å | 1.35Å | Aromatic |
C14 | C15 | doub | 1.38Å | 1.34Å | Aromatic |
C20 | O01 | sing | 1.36Å | 1.36Å | |
C20 | C19 | doub | 1.39Å | 1.34Å | Aromatic |
C17 | C16 | doub | 1.38Å | 1.34Å | Aromatic |
C18 | C19 | sing | 1.38Å | 1.34Å | Aromatic |
C15 | C16 | sing | 1.38Å | 1.34Å | Aromatic |
C01 | H1 | sing | 1.10Å | 1.10Å | |
C01 | H2 | sing | 1.10Å | 1.10Å | |
C02 | H3 | sing | 1.08Å | 1.10Å | |
C02 | H4 | sing | 1.11Å | 1.10Å | |
C03 | H5 | sing | 1.10Å | 1.10Å | |
C03 | H6 | sing | 1.10Å | 1.10Å | |
C04 | H7 | sing | 1.10Å | 1.10Å | |
C05 | H8 | sing | 1.10Å | 1.10Å | |
C05 | H9 | sing | 1.10Å | 1.10Å | |
C06 | H10 | sing | 1.08Å | 1.10Å | |
C06 | H11 | sing | 1.11Å | 1.10Å | |
C07 | H12 | sing | 1.10Å | 1.10Å | |
C07 | H13 | sing | 1.10Å | 1.10Å | |
C08 | H14 | sing | 1.10Å | 1.10Å | |
C13 | H17 | sing | 1.08Å | 1.08Å | |
C14 | H18 | sing | 1.08Å | 1.08Å | |
C15 | H19 | sing | 1.08Å | 1.08Å | |
C16 | H20 | sing | 1.08Å | 1.08Å | |
C17 | H21 | sing | 1.08Å | 1.08Å | |
C18 | H22 | sing | 1.08Å | 1.08Å | |
C19 | H23 | sing | 1.08Å | 1.08Å | |
C21 | H24 | sing | 1.08Å | 1.08Å | |
C22 | H25 | sing | 1.08Å | 1.08Å | |
O01 | H26 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C01 | C02 | C03 | 113.3° | 113.4° |
C02 | C01 | C08 | 115.5° | 112.9° |
C02 | C01 | H1 | 108.0° | 109.1° |
C02 | C01 | H2 | 107.9° | 109.0° |
C01 | C02 | H3 | 108.5° | 112.2° |
C01 | C02 | H4 | 108.5° | 106.7° |
C02 | C03 | C04 | 116.8° | 112.6° |
C03 | C02 | H3 | 108.5° | 112.2° |
C03 | C02 | H4 | 108.5° | 106.7° |
C02 | C03 | H5 | 107.6° | 109.1° |
C02 | C03 | H6 | 107.6° | 109.1° |
C01 | C08 | C07 | 115.0° | 111.7° |
C01 | C08 | C09 | 108.5° | 107.9° |
C08 | C01 | H1 | 107.9° | 109.1° |
C08 | C01 | H2 | 107.9° | 109.2° |
C01 | C08 | H14 | 106.6° | 110.0° |
C03 | C04 | C09 | 112.3° | 107.7° |
C03 | C04 | C05 | 115.0° | 111.8° |
C04 | C03 | H5 | 107.6° | 109.2° |
C04 | C03 | H6 | 107.6° | 109.2° |
C03 | C04 | H7 | 106.7° | 109.9° |
C07 | C08 | C09 | 112.8° | 107.7° |
C08 | C07 | C06 | 117.0° | 112.6° |
C08 | C07 | H12 | 107.6° | 109.2° |
C08 | C07 | H13 | 107.6° | 109.2° |
C07 | C08 | H14 | 106.6° | 109.9° |
C08 | C09 | C04 | 106.2° | 113.8° |
C08 | C09 | C10 | 126.0° | 123.1° |
C09 | C08 | H14 | 106.8° | 109.5° |
C09 | C04 | C05 | 108.8° | 107.9° |
C04 | C09 | C10 | 127.7° | 123.1° |
C09 | C04 | H7 | 106.9° | 109.5° |
C04 | C05 | C06 | 116.2° | 112.8° |
C05 | C04 | H7 | 106.7° | 110.0° |
C04 | C05 | H8 | 107.8° | 109.1° |
C04 | C05 | H9 | 107.7° | 109.2° |
C07 | C06 | C05 | 113.3° | 113.5° |
C07 | C06 | H10 | 108.5° | 112.1° |
C07 | C06 | H11 | 108.5° | 106.6° |
C06 | C07 | H12 | 107.5° | 109.1° |
C06 | C07 | H13 | 107.5° | 109.1° |
C06 | C05 | H8 | 107.8° | 109.0° |
C06 | C05 | H9 | 107.8° | 109.1° |
C05 | C06 | H10 | 108.5° | 112.3° |
C05 | C06 | H11 | 108.5° | 106.7° |
C09 | C10 | C12 | 124.3° | 120.0° |
C09 | C10 | C11 | 121.4° | 120.0° |
C21 | C22 | C12 | 123.0° | 119.9° |
C22 | C21 | C20 | 121.3° | 120.1° |
C22 | C21 | H24 | 119.3° | 120.0° |
C21 | C22 | H25 | 118.6° | 120.1° |
C22 | C12 | C10 | 124.9° | 120.1° |
C22 | C12 | C18 | 114.7° | 119.8° |
C12 | C22 | H25 | 118.5° | 120.0° |
C21 | C20 | O01 | 121.2° | 119.9° |
C21 | C20 | C19 | 116.9° | 120.1° |
C20 | C21 | H24 | 119.4° | 119.9° |
C12 | C10 | C11 | 114.3° | 120.0° |
C10 | C12 | C18 | 120.4° | 120.1° |
C10 | C11 | C13 | 120.5° | 120.1° |
C10 | C11 | C17 | 123.9° | 120.1° |
C11 | C13 | C14 | 122.6° | 119.8° |
C13 | C11 | C17 | 115.5° | 119.8° |
C11 | C13 | H17 | 118.7° | 120.1° |
C13 | C14 | C15 | 120.0° | 120.2° |
C14 | C13 | H17 | 118.7° | 120.1° |
C13 | C14 | H18 | 120.0° | 119.9° |
C12 | C18 | C19 | 122.8° | 119.9° |
C12 | C18 | H22 | 118.6° | 120.0° |
C11 | C17 | C16 | 122.8° | 119.8° |
C11 | C17 | H21 | 118.6° | 120.0° |
C14 | C15 | C16 | 119.1° | 120.2° |
C15 | C14 | H18 | 120.0° | 120.0° |
C14 | C15 | H19 | 120.5° | 119.9° |
O01 | C20 | C19 | 121.9° | 119.9° |
C20 | O01 | H26 | 109.5° | 113.9° |
C20 | C19 | C18 | 121.4° | 120.1° |
C20 | C19 | H23 | 119.3° | 120.0° |
C17 | C16 | C15 | 119.9° | 120.2° |
C17 | C16 | H20 | 120.1° | 119.9° |
C16 | C17 | H21 | 118.6° | 120.1° |
C19 | C18 | H22 | 118.6° | 120.1° |
C18 | C19 | H23 | 119.3° | 120.0° |
C16 | C15 | H19 | 120.4° | 119.9° |
C15 | C16 | H20 | 120.0° | 119.9° |
H1 | C01 | H2 | 109.5° | 107.4° |
H3 | C02 | H4 | 109.5° | 105.0° |
H5 | C03 | H6 | 109.5° | 107.5° |
H8 | C05 | H9 | 109.5° | 107.4° |
H10 | C06 | H11 | 109.4° | 104.9° |
H12 | C07 | H13 | 109.5° | 107.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | C02 | C03 | H3 | 120.6° | 128.4° |
C01 | C02 | C03 | H4 | 120.6° | 117.1° |
C02 | C01 | C08 | H1 | 120.9° | 121.4° |
C02 | C01 | C08 | H2 | 120.9° | 121.4° |
C01 | C02 | C03 | C04 | 30.4° | 50.8° |
C02 | C01 | C08 | C07 | 70.7° | 65.3° |
C02 | C01 | C08 | C09 | 56.6° | 52.9° |
C02 | C01 | H1 | H2 | 117.3° | 118.1° |
C01 | C02 | H3 | H4 | 118.2° | 115.5° |
C01 | C02 | C03 | H5 | 151.4° | 172.1° |
C01 | C02 | C03 | H6 | 90.7° | 70.7° |
C02 | C01 | C08 | H14 | 171.3° | 172.3° |
C03 | C02 | C01 | C08 | 36.8° | 50.2° |
C02 | C03 | C04 | H5 | 121.0° | 121.3° |
C02 | C03 | C04 | H6 | 121.0° | 121.4° |
C02 | C03 | C04 | C09 | 44.5° | 53.9° |
C02 | C03 | C04 | C05 | 80.6° | 64.5° |
C03 | C02 | C01 | H1 | 84.1° | 71.2° |
C03 | C02 | C01 | H2 | 157.7° | 171.7° |
C03 | C02 | H3 | H4 | 118.2° | 115.4° |
C02 | C03 | H5 | H6 | 116.7° | 118.2° |
C02 | C03 | C04 | H7 | 161.3° | 173.1° |
C01 | C08 | C07 | C09 | 125.1° | 118.4° |
C01 | C08 | C07 | H14 | 118.0° | 122.4° |
C01 | C08 | C09 | H14 | 114.6° | 119.8° |
C01 | C08 | C09 | C04 | 67.2° | 60.2° |
C01 | C08 | C07 | C06 | 81.5° | 64.7° |
C01 | C08 | C09 | C10 | 115.7° | 119.8° |
C08 | C01 | H1 | H2 | 117.2° | 118.3° |
C08 | C01 | C02 | H3 | 83.7° | 78.2° |
C08 | C01 | C02 | H4 | 157.4° | 167.3° |
C01 | C08 | C07 | H12 | 157.4° | 56.7° |
C01 | C08 | C07 | H13 | 39.6° | 173.9° |
C03 | C04 | C09 | C08 | 62.0° | 60.7° |
C03 | C04 | C09 | C05 | 128.4° | 120.9° |
C03 | C04 | C09 | H7 | 116.7° | 119.5° |
C03 | C04 | C05 | H7 | 118.1° | 122.4° |
C03 | C04 | C05 | C06 | 71.0° | 65.3° |
C03 | C04 | C09 | C10 | 121.0° | 119.3° |
C04 | C03 | C02 | H3 | 90.2° | 77.7° |
C04 | C03 | C02 | H4 | 151.0° | 167.9° |
C04 | C03 | H5 | H6 | 116.7° | 118.4° |
C03 | C04 | C05 | H8 | 50.0° | 56.1° |
C03 | C04 | C05 | H9 | 168.0° | 173.2° |
C07 | C08 | C09 | H14 | 116.8° | 119.5° |
C07 | C08 | C09 | C04 | 61.3° | 60.6° |
C08 | C07 | C06 | H12 | 121.1° | 121.4° |
C08 | C07 | C06 | H13 | 121.1° | 121.4° |
C08 | C07 | C06 | C05 | 29.1° | 50.5° |
C07 | C08 | C09 | C10 | 115.7° | 119.5° |
C07 | C08 | C01 | H1 | 168.4° | 173.3° |
C07 | C08 | C01 | H2 | 50.1° | 56.1° |
C08 | C07 | C06 | H10 | 149.7° | 78.0° |
C08 | C07 | C06 | H11 | 91.4° | 167.7° |
C08 | C07 | H12 | H13 | 116.6° | 118.3° |
C08 | C09 | C04 | C10 | 177.0° | 179.9° |
C08 | C09 | C04 | C05 | 66.4° | 60.2° |
C09 | C08 | C07 | C06 | 43.6° | 53.7° |
C08 | C09 | C10 | C12 | 166.3° | 0.1° |
C08 | C09 | C10 | C11 | 13.3° | 180.0° |
C09 | C08 | C01 | H1 | 64.3° | 68.5° |
C09 | C08 | C01 | H2 | 177.5° | 174.3° |
C08 | C09 | C04 | H7 | 178.8° | 179.9° |
C09 | C08 | C07 | H12 | 77.5° | 175.0° |
C09 | C08 | C07 | H13 | 164.7° | 67.7° |
C09 | C04 | C05 | H7 | 115.0° | 119.3° |
C09 | C04 | C05 | C06 | 55.9° | 53.0° |
C04 | C09 | C10 | C12 | 17.3° | 180.0° |
C04 | C09 | C10 | C11 | 163.1° | 0.1° |
C09 | C04 | C03 | H5 | 165.5° | 175.2° |
C09 | C04 | C03 | H6 | 76.5° | 67.4° |
C09 | C04 | C05 | H8 | 176.9° | 174.3° |
C09 | C04 | C05 | H9 | 65.1° | 68.5° |
C04 | C09 | C08 | H14 | 178.2° | 179.9° |
C04 | C05 | C06 | C07 | 35.7° | 50.2° |
C04 | C05 | C06 | H8 | 121.0° | 121.4° |
C04 | C05 | C06 | H9 | 120.9° | 121.6° |
C05 | C04 | C09 | C10 | 110.6° | 119.8° |
C05 | C04 | C03 | H5 | 40.5° | 56.8° |
C05 | C04 | C03 | H6 | 158.4° | 174.2° |
C04 | C05 | H8 | H9 | 116.9° | 118.3° |
C04 | C05 | C06 | H10 | 156.3° | 78.3° |
C04 | C05 | C06 | H11 | 84.9° | 167.3° |
C07 | C06 | C05 | H10 | 120.6° | 128.5° |
C07 | C06 | C05 | H11 | 120.6° | 117.1° |
C07 | C06 | C05 | H8 | 156.7° | 171.6° |
C07 | C06 | C05 | H9 | 85.2° | 71.4° |
C07 | C06 | H10 | H11 | 118.3° | 115.3° |
C06 | C07 | H12 | H13 | 116.6° | 118.2° |
C06 | C07 | C08 | H14 | 160.5° | 173.0° |
C06 | C05 | C04 | H7 | 170.9° | 172.3° |
C06 | C05 | H8 | H9 | 117.0° | 118.1° |
C05 | C06 | H10 | H11 | 118.3° | 115.5° |
C05 | C06 | C07 | H12 | 92.0° | 171.9° |
C05 | C06 | C07 | H13 | 150.2° | 70.9° |
C09 | C10 | C12 | C22 | 51.5° | 65.3° |
C09 | C10 | C12 | C11 | 179.6° | 179.9° |
C09 | C10 | C11 | C13 | 112.4° | 64.7° |
C09 | C10 | C12 | C18 | 130.0° | 115.0° |
C09 | C10 | C11 | C17 | 68.3° | 115.1° |
C10 | C09 | C04 | H7 | 4.2° | 0.2° |
C10 | C09 | C08 | H14 | 1.1° | 0.0° |
C21 | C22 | C12 | H25 | 180.0° | 179.5° |
C22 | C21 | C20 | H24 | 180.0° | 179.6° |
C21 | C22 | C12 | C10 | 179.7° | 179.7° |
C21 | C22 | C12 | C18 | 1.1° | 0.6° |
C22 | C21 | C20 | O01 | 179.8° | 179.7° |
C22 | C21 | C20 | C19 | 0.3° | 0.4° |
C12 | C22 | C21 | C20 | 0.9° | 0.6° |
C22 | C12 | C10 | C18 | 178.5° | 179.7° |
C22 | C12 | C10 | C11 | 128.2° | 114.8° |
C22 | C12 | C18 | C19 | 0.8° | 0.3° |
C22 | C12 | C18 | H22 | 179.2° | 179.8° |
C12 | C22 | C21 | H24 | 179.2° | 179.8° |
C21 | C20 | O01 | C19 | 179.9° | 179.9° |
C21 | C20 | C19 | C18 | 0.0° | 0.1° |
C21 | C20 | C19 | H23 | 180.0° | 179.9° |
C20 | C21 | C22 | H25 | 179.1° | 179.9° |
C21 | C20 | O01 | H26 | 180.0° | 90.1° |
C12 | C10 | C11 | C13 | 67.2° | 115.2° |
C12 | C10 | C11 | C17 | 112.1° | 65.0° |
C10 | C12 | C18 | C19 | 179.5° | 180.0° |
C10 | C12 | C18 | H22 | 0.5° | 0.1° |
C10 | C12 | C22 | H25 | 0.3° | 0.2° |
C10 | C11 | C13 | C17 | 179.4° | 179.8° |
C10 | C11 | C13 | C14 | 179.9° | 180.0° |
C11 | C10 | C12 | C18 | 50.4° | 65.0° |
C10 | C11 | C17 | C16 | 180.0° | 179.7° |
C10 | C11 | C13 | H17 | 0.1° | 0.0° |
C10 | C11 | C17 | H21 | 0.0° | 0.0° |
C11 | C13 | C14 | H17 | 180.0° | 180.0° |
C11 | C13 | C14 | C15 | 0.2° | 0.0° |
C13 | C11 | C17 | C16 | 0.6° | 0.5° |
C11 | C13 | C14 | H18 | 179.8° | 180.0° |
C13 | C11 | C17 | H21 | 179.4° | 179.7° |
C14 | C13 | C11 | C17 | 0.5° | 0.2° |
C13 | C14 | C15 | H18 | 180.0° | 180.0° |
C13 | C14 | C15 | C16 | 0.1° | 0.0° |
C13 | C14 | C15 | H19 | 179.9° | 180.0° |
C12 | C18 | C19 | C20 | 0.3° | 0.1° |
C12 | C18 | C19 | H22 | 180.0° | 179.9° |
C12 | C18 | C19 | H23 | 179.7° | 180.0° |
C18 | C12 | C22 | H25 | 178.9° | 180.0° |
C11 | C17 | C16 | H21 | 180.0° | 179.8° |
C11 | C17 | C16 | C15 | 0.4° | 0.5° |
C17 | C11 | C13 | H17 | 179.5° | 179.8° |
C11 | C17 | C16 | H20 | 179.5° | 179.7° |
C14 | C15 | C16 | C17 | 0.2° | 0.3° |
C14 | C15 | C16 | H19 | 180.0° | 180.0° |
C15 | C14 | C13 | H17 | 179.8° | 180.0° |
C14 | C15 | C16 | H20 | 179.8° | 179.9° |
O01 | C20 | C19 | C18 | 180.0° | 180.0° |
O01 | C20 | C19 | H23 | 0.1° | 0.1° |
O01 | C20 | C21 | H24 | 0.2° | 0.1° |
C20 | C19 | C18 | H23 | 180.0° | 179.9° |
C20 | C19 | C18 | H22 | 179.7° | 180.0° |
C19 | C20 | C21 | H24 | 179.7° | 180.0° |
C19 | C20 | O01 | H26 | 0.1° | 90.0° |
C17 | C16 | C15 | H20 | 180.0° | 179.8° |
C17 | C16 | C15 | H19 | 179.8° | 179.8° |
C16 | C15 | C14 | H18 | 180.0° | 180.0° |
C15 | C16 | C17 | H21 | 179.5° | 179.7° |
H1 | C01 | C02 | H3 | 155.4° | 160.4° |
H1 | C01 | C02 | H4 | 36.5° | 45.9° |
H1 | C01 | C08 | H14 | 50.4° | 50.9° |
H2 | C01 | C02 | H3 | 37.1° | 43.3° |
H2 | C01 | C02 | H4 | 81.7° | 71.1° |
H2 | C01 | C08 | H14 | 67.8° | 66.2° |
H3 | C02 | C03 | H5 | 30.8° | 43.7° |
H3 | C02 | C03 | H6 | 148.8° | 160.9° |
H4 | C02 | C03 | H5 | 88.0° | 70.7° |
H4 | C02 | C03 | H6 | 29.9° | 46.4° |
H5 | C03 | C04 | H7 | 77.6° | 65.6° |
H6 | C03 | C04 | H7 | 40.3° | 51.7° |
H7 | C04 | C05 | H8 | 68.2° | 66.3° |
H7 | C04 | C05 | H9 | 49.9° | 50.8° |
H8 | C05 | C06 | H10 | 82.7° | 43.1° |
H8 | C05 | C06 | H11 | 36.1° | 71.3° |
H9 | C05 | C06 | H10 | 35.3° | 160.1° |
H9 | C05 | C06 | H11 | 154.2° | 45.7° |
H10 | C06 | C07 | H12 | 28.6° | 43.4° |
H10 | C06 | C07 | H13 | 89.2° | 160.6° |
H11 | C06 | C07 | H12 | 147.5° | 71.0° |
H11 | C06 | C07 | H13 | 29.6° | 46.3° |
H12 | C07 | C08 | H14 | 39.5° | 65.7° |
H13 | C07 | C08 | H14 | 78.4° | 51.6° |
H17 | C13 | C14 | H18 | 0.2° | 0.0° |
H18 | C14 | C15 | H19 | 0.0° | 0.0° |
H19 | C15 | C16 | H20 | 0.2° | 0.0° |
H20 | C16 | C17 | H21 | 0.5° | 0.1° |
H22 | C18 | C19 | H23 | 0.3° | 0.1° |
H24 | C21 | C22 | H25 | 0.9° | 0.3° |