4IF
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C6 | C7 | sing | 1.53Å | 1.53Å | |
C6 | C5 | sing | 1.53Å | 1.53Å | |
C7 | C8 | sing | 1.53Å | 1.52Å | |
C4 | C5 | sing | 1.53Å | 1.53Å | |
C4 | C3 | sing | 1.53Å | 1.53Å | |
C8 | C9 | sing | 1.53Å | 1.53Å | |
C3 | C2 | sing | 1.53Å | 1.53Å | |
C9 | C10 | sing | 1.53Å | 1.52Å | |
C2 | C1 | sing | 1.51Å | 1.52Å | |
C10 | C11 | sing | 1.51Å | 1.51Å | |
C1 | O1 | doub | 1.21Å | 1.25Å | |
C1 | O2 | sing | 1.34Å | 1.26Å | |
C11 | C12 | doub | 1.31Å | 1.34Å | |
C16 | C15 | sing | 1.53Å | 1.52Å | |
C16 | C17 | sing | 1.53Å | 1.52Å | |
C12 | C13 | sing | 1.51Å | 1.51Å | |
C15 | C14 | sing | 1.53Å | 1.52Å | |
C13 | C14 | sing | 1.53Å | 1.53Å | |
C18 | C17 | sing | 1.53Å | 1.51Å | |
C18 | H1 | sing | 1.09Å | 1.10Å | |
C18 | H2 | sing | 1.09Å | 1.10Å | |
C18 | H3 | sing | 1.09Å | 1.10Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C4 | H5 | sing | 1.09Å | 1.10Å | |
C3 | H6 | sing | 1.09Å | 1.10Å | |
C3 | H7 | sing | 1.09Å | 1.10Å | |
C2 | H8 | sing | 1.09Å | 1.10Å | |
C2 | H9 | sing | 1.09Å | 1.10Å | |
C5 | H10 | sing | 1.09Å | 1.10Å | |
C5 | H11 | sing | 1.09Å | 1.10Å | |
C6 | H12 | sing | 1.09Å | 1.10Å | |
C6 | H13 | sing | 1.09Å | 1.10Å | |
C7 | H14 | sing | 1.09Å | 1.10Å | |
C7 | H15 | sing | 1.09Å | 1.10Å | |
C12 | H16 | sing | 1.08Å | 1.08Å | |
C11 | H17 | sing | 1.08Å | 1.08Å | |
C10 | H18 | sing | 1.09Å | 1.10Å | |
C10 | H19 | sing | 1.09Å | 1.10Å | |
C9 | H20 | sing | 1.09Å | 1.10Å | |
C9 | H21 | sing | 1.09Å | 1.10Å | |
C8 | H22 | sing | 1.09Å | 1.10Å | |
C8 | H23 | sing | 1.09Å | 1.10Å | |
C13 | H24 | sing | 1.09Å | 1.10Å | |
C13 | H25 | sing | 1.09Å | 1.10Å | |
C14 | H26 | sing | 1.09Å | 1.10Å | |
C14 | H27 | sing | 1.09Å | 1.10Å | |
C15 | H28 | sing | 1.09Å | 1.10Å | |
C15 | H29 | sing | 1.09Å | 1.10Å | |
O2 | H30 | sing | 0.97Å | 0.95Å | |
C16 | H31 | sing | 1.09Å | 1.10Å | |
C16 | H32 | sing | 1.09Å | 1.10Å | |
C17 | H33 | sing | 1.09Å | 1.10Å | |
C17 | H34 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C7 | C6 | C5 | 114.7° | 109.5° |
C6 | C7 | C8 | 111.9° | 109.5° |
C7 | C6 | H12 | 108.1° | 109.5° |
C7 | C6 | H13 | 108.2° | 109.5° |
C6 | C7 | H14 | 108.9° | 109.4° |
C6 | C7 | H15 | 108.9° | 109.5° |
C6 | C5 | C4 | 110.9° | 109.5° |
C6 | C5 | H10 | 109.1° | 109.5° |
C6 | C5 | H11 | 109.1° | 109.5° |
C5 | C6 | H12 | 108.2° | 109.5° |
C5 | C6 | H13 | 108.1° | 109.4° |
C7 | C8 | C9 | 113.3° | 109.4° |
C8 | C7 | H14 | 108.8° | 109.5° |
C8 | C7 | H15 | 108.8° | 109.5° |
C7 | C8 | H22 | 108.5° | 109.5° |
C7 | C8 | H23 | 108.5° | 109.5° |
C5 | C4 | C3 | 114.2° | 109.5° |
C5 | C4 | H4 | 108.3° | 109.5° |
C5 | C4 | H5 | 108.3° | 109.4° |
C4 | C5 | H10 | 109.1° | 109.5° |
C4 | C5 | H11 | 109.1° | 109.4° |
C4 | C3 | C2 | 113.4° | 109.5° |
C3 | C4 | H4 | 108.3° | 109.5° |
C3 | C4 | H5 | 108.3° | 109.5° |
C4 | C3 | H6 | 108.5° | 109.5° |
C4 | C3 | H7 | 108.5° | 109.5° |
C8 | C9 | C10 | 109.0° | 109.4° |
C8 | C9 | H20 | 109.6° | 109.4° |
C8 | C9 | H21 | 109.6° | 109.4° |
C9 | C8 | H22 | 108.5° | 109.5° |
C9 | C8 | H23 | 108.5° | 109.5° |
C3 | C2 | C1 | 114.2° | 109.4° |
C2 | C3 | H6 | 108.5° | 109.5° |
C2 | C3 | H7 | 108.5° | 109.5° |
C3 | C2 | H8 | 108.3° | 109.4° |
C3 | C2 | H9 | 108.3° | 109.5° |
C9 | C10 | C11 | 109.4° | 109.5° |
C9 | C10 | H18 | 109.5° | 109.5° |
C9 | C10 | H19 | 109.5° | 109.5° |
C10 | C9 | H20 | 109.6° | 109.5° |
C10 | C9 | H21 | 109.6° | 109.5° |
C2 | C1 | O1 | 119.3° | 120.0° |
C2 | C1 | O2 | 118.8° | 120.0° |
C1 | C2 | H8 | 108.2° | 109.5° |
C1 | C2 | H9 | 108.3° | 109.5° |
C10 | C11 | C12 | 123.9° | 120.0° |
C10 | C11 | H17 | 118.1° | 120.0° |
C11 | C10 | H18 | 109.5° | 109.5° |
C11 | C10 | H19 | 109.5° | 109.5° |
O1 | C1 | O2 | 122.0° | 120.0° |
C1 | O2 | H30 | 109.5° | 117.0° |
C11 | C12 | C13 | 124.0° | 120.0° |
C11 | C12 | H16 | 118.0° | 120.0° |
C12 | C11 | H17 | 118.1° | 120.0° |
C15 | C16 | C17 | 111.4° | 109.5° |
C16 | C15 | C14 | 111.7° | 109.5° |
C16 | C15 | H28 | 108.9° | 109.5° |
C16 | C15 | H29 | 108.9° | 109.5° |
C15 | C16 | H31 | 109.0° | 109.5° |
C15 | C16 | H32 | 109.0° | 109.5° |
C16 | C17 | C18 | 109.6° | 109.5° |
C17 | C16 | H31 | 109.0° | 109.5° |
C17 | C16 | H32 | 109.0° | 109.5° |
C16 | C17 | H33 | 109.4° | 109.4° |
C16 | C17 | H34 | 109.4° | 109.5° |
C12 | C13 | C14 | 110.1° | 109.4° |
C13 | C12 | H16 | 118.0° | 120.0° |
C12 | C13 | H24 | 109.3° | 109.5° |
C12 | C13 | H25 | 109.3° | 109.5° |
C15 | C14 | C13 | 111.5° | 109.5° |
C15 | C14 | H26 | 109.0° | 109.4° |
C15 | C14 | H27 | 109.0° | 109.5° |
C14 | C15 | H28 | 108.9° | 109.4° |
C14 | C15 | H29 | 108.9° | 109.5° |
C14 | C13 | H24 | 109.3° | 109.4° |
C14 | C13 | H25 | 109.3° | 109.5° |
C13 | C14 | H26 | 108.9° | 109.5° |
C13 | C14 | H27 | 108.9° | 109.6° |
C17 | C18 | H1 | 109.5° | 109.5° |
C17 | C18 | H2 | 109.4° | 109.4° |
C17 | C18 | H3 | 109.5° | 109.4° |
C18 | C17 | H33 | 109.4° | 109.5° |
C18 | C17 | H34 | 109.4° | 109.5° |
H1 | C18 | H2 | 109.4° | 109.5° |
H1 | C18 | H3 | 109.5° | 109.5° |
H2 | C18 | H3 | 109.5° | 109.5° |
H4 | C4 | H5 | 109.5° | 109.4° |
H6 | C3 | H7 | 109.4° | 109.5° |
H8 | C2 | H9 | 109.5° | 109.5° |
H10 | C5 | H11 | 109.5° | 109.5° |
H12 | C6 | H13 | 109.5° | 109.5° |
H14 | C7 | H15 | 109.5° | 109.5° |
H18 | C10 | H19 | 109.5° | 109.4° |
H20 | C9 | H21 | 109.5° | 109.5° |
H22 | C8 | H23 | 109.5° | 109.5° |
H24 | C13 | H25 | 109.5° | 109.5° |
H26 | C14 | H27 | 109.4° | 109.5° |
H28 | C15 | H29 | 109.5° | 109.5° |
H31 | C16 | H32 | 109.5° | 109.5° |
H33 | C17 | H34 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C7 | C6 | C5 | H12 | 120.7° | 120.0° |
C7 | C6 | C5 | H13 | 120.8° | 120.0° |
C6 | C7 | C8 | H14 | 120.4° | 119.9° |
C6 | C7 | C8 | H15 | 120.4° | 120.0° |
C7 | C6 | C5 | C4 | 176.4° | 179.9° |
C6 | C7 | C8 | C9 | 160.5° | 180.0° |
C7 | C6 | C5 | H10 | 56.2° | 60.0° |
C7 | C6 | C5 | H11 | 63.4° | 60.0° |
C7 | C6 | H12 | H13 | 117.6° | 120.0° |
C6 | C7 | H14 | H15 | 118.9° | 120.0° |
C6 | C7 | C8 | H22 | 79.0° | 60.1° |
C6 | C7 | C8 | H23 | 39.9° | 60.0° |
C5 | C6 | C7 | C8 | 61.4° | 180.0° |
C6 | C5 | C4 | H10 | 120.2° | 120.0° |
C6 | C5 | C4 | H11 | 120.2° | 120.0° |
C6 | C5 | C4 | C3 | 167.3° | 180.0° |
C6 | C5 | C4 | H4 | 72.0° | 59.9° |
C6 | C5 | C4 | H5 | 46.5° | 60.0° |
C6 | C5 | H10 | H11 | 119.4° | 120.0° |
C5 | C6 | H12 | H13 | 117.6° | 120.0° |
C5 | C6 | C7 | H14 | 178.3° | 60.0° |
C5 | C6 | C7 | H15 | 59.0° | 60.0° |
C7 | C8 | C9 | H22 | 120.6° | 120.0° |
C7 | C8 | C9 | H23 | 120.5° | 120.0° |
C7 | C8 | C9 | C10 | 178.0° | 180.0° |
C8 | C7 | C6 | H12 | 177.9° | 60.0° |
C8 | C7 | C6 | H13 | 59.4° | 60.0° |
C8 | C7 | H14 | H15 | 118.9° | 120.1° |
C7 | C8 | C9 | H20 | 58.1° | 60.0° |
C7 | C8 | C9 | H21 | 62.0° | 60.0° |
C7 | C8 | H22 | H23 | 118.2° | 120.0° |
C5 | C4 | C3 | H4 | 120.7° | 120.1° |
C5 | C4 | C3 | H5 | 120.7° | 120.0° |
C5 | C4 | C3 | C2 | 82.0° | 180.0° |
C5 | C4 | H4 | H5 | 117.8° | 119.9° |
C5 | C4 | C3 | H6 | 38.5° | 60.0° |
C5 | C4 | C3 | H7 | 157.4° | 60.0° |
C4 | C5 | H10 | H11 | 119.3° | 119.9° |
C4 | C5 | C6 | H12 | 62.9° | 60.0° |
C4 | C5 | C6 | H13 | 55.6° | 60.0° |
C4 | C3 | C2 | H6 | 120.6° | 120.0° |
C4 | C3 | C2 | H7 | 120.6° | 120.0° |
C4 | C3 | C2 | C1 | 175.6° | 180.0° |
C3 | C4 | H4 | H5 | 117.9° | 120.0° |
C4 | C3 | H6 | H7 | 118.2° | 120.0° |
C4 | C3 | C2 | H8 | 55.0° | 60.0° |
C4 | C3 | C2 | H9 | 63.7° | 60.0° |
C3 | C4 | C5 | H10 | 47.0° | 60.0° |
C3 | C4 | C5 | H11 | 72.5° | 60.0° |
C8 | C9 | C10 | H20 | 119.9° | 120.0° |
C8 | C9 | C10 | H21 | 119.9° | 120.0° |
C8 | C9 | C10 | C11 | 77.7° | 180.0° |
C9 | C8 | C7 | H14 | 40.1° | 60.0° |
C9 | C8 | C7 | H15 | 79.2° | 60.0° |
C8 | C9 | C10 | H18 | 42.3° | 60.0° |
C8 | C9 | C10 | H19 | 162.3° | 60.0° |
C8 | C9 | H20 | H21 | 120.2° | 119.9° |
C9 | C8 | H22 | H23 | 118.3° | 120.0° |
C3 | C2 | C1 | H8 | 120.7° | 120.0° |
C3 | C2 | C1 | H9 | 120.7° | 120.0° |
C3 | C2 | C1 | O1 | 20.8° | 0.0° |
C3 | C2 | C1 | O2 | 159.9° | 180.0° |
C2 | C3 | C4 | H4 | 157.3° | 60.0° |
C2 | C3 | C4 | H5 | 38.7° | 60.0° |
C2 | C3 | H6 | H7 | 118.2° | 120.0° |
C3 | C2 | H8 | H9 | 117.9° | 120.0° |
C9 | C10 | C11 | H18 | 120.0° | 120.0° |
C9 | C10 | C11 | H19 | 120.0° | 120.0° |
C9 | C10 | C11 | C12 | 123.6° | 126.3° |
C9 | C10 | C11 | H17 | 56.4° | 53.7° |
C9 | C10 | H18 | H19 | 120.0° | 120.0° |
C10 | C9 | H20 | H21 | 120.2° | 120.1° |
C10 | C9 | C8 | H22 | 61.4° | 60.0° |
C10 | C9 | C8 | H23 | 57.5° | 60.0° |
C2 | C1 | O1 | O2 | 179.3° | 180.0° |
C1 | C2 | C3 | H6 | 63.8° | 60.0° |
C1 | C2 | C3 | H7 | 55.0° | 60.0° |
C1 | C2 | H8 | H9 | 117.8° | 120.1° |
C2 | C1 | O2 | H30 | 179.3° | 180.0° |
C10 | C11 | C12 | H17 | 180.0° | 180.0° |
C10 | C11 | C12 | C13 | 0.2° | 7.5° |
C10 | C11 | C12 | H16 | 179.8° | 172.4° |
C11 | C10 | H18 | H19 | 120.1° | 120.0° |
C11 | C10 | C9 | H20 | 162.4° | 60.1° |
C11 | C10 | C9 | H21 | 42.3° | 60.0° |
O1 | C1 | C2 | H8 | 141.5° | 120.0° |
O1 | C1 | C2 | H9 | 99.9° | 120.0° |
O1 | C1 | O2 | H30 | 0.0° | 0.0° |
O2 | C1 | C2 | H8 | 39.2° | 60.0° |
O2 | C1 | C2 | H9 | 79.4° | 60.0° |
C11 | C12 | C13 | H16 | 180.0° | 179.9° |
C11 | C12 | C13 | C14 | 151.5° | 127.7° |
C12 | C11 | C10 | H18 | 3.6° | 113.6° |
C12 | C11 | C10 | H19 | 116.5° | 6.3° |
C11 | C12 | C13 | H24 | 31.4° | 112.4° |
C11 | C12 | C13 | H25 | 88.4° | 7.6° |
C15 | C16 | C17 | H31 | 120.3° | 120.0° |
C15 | C16 | C17 | H32 | 120.3° | 120.0° |
C16 | C15 | C14 | H28 | 120.4° | 120.0° |
C16 | C15 | C14 | H29 | 120.3° | 120.0° |
C16 | C15 | C14 | C13 | 83.6° | 180.0° |
C15 | C16 | C17 | C18 | 172.0° | 180.0° |
C16 | C15 | C14 | H26 | 36.8° | 60.0° |
C16 | C15 | C14 | H27 | 156.1° | 59.9° |
C16 | C15 | H28 | H29 | 118.9° | 120.0° |
C15 | C16 | H31 | H32 | 119.1° | 120.0° |
C15 | C16 | C17 | H33 | 51.9° | 60.0° |
C15 | C16 | C17 | H34 | 68.0° | 60.0° |
C17 | C16 | C15 | C14 | 64.7° | 180.0° |
C16 | C17 | C18 | H33 | 120.0° | 120.0° |
C16 | C17 | C18 | H34 | 120.0° | 120.0° |
C16 | C17 | C18 | H1 | 180.0° | 180.0° |
C16 | C17 | C18 | H2 | 60.0° | 60.0° |
C16 | C17 | C18 | H3 | 60.0° | 60.0° |
C17 | C16 | C15 | H28 | 55.7° | 60.0° |
C17 | C16 | C15 | H29 | 175.0° | 60.0° |
C17 | C16 | H31 | H32 | 119.1° | 120.0° |
C16 | C17 | H33 | H34 | 119.9° | 120.0° |
C12 | C13 | C14 | C15 | 77.5° | 180.0° |
C12 | C13 | C14 | H24 | 120.1° | 120.0° |
C12 | C13 | C14 | H25 | 120.1° | 120.0° |
C13 | C12 | C11 | H17 | 179.8° | 172.5° |
C12 | C13 | H24 | H25 | 119.7° | 120.0° |
C12 | C13 | C14 | H26 | 42.9° | 60.0° |
C12 | C13 | C14 | H27 | 162.2° | 60.0° |
C15 | C14 | C13 | H26 | 120.3° | 119.9° |
C15 | C14 | C13 | H27 | 120.3° | 120.0° |
C15 | C14 | C13 | H24 | 42.6° | 60.1° |
C15 | C14 | C13 | H25 | 162.4° | 60.0° |
C15 | C14 | H26 | H27 | 119.1° | 119.9° |
C14 | C15 | H28 | H29 | 119.0° | 120.0° |
C14 | C15 | C16 | H31 | 55.6° | 60.0° |
C14 | C15 | C16 | H32 | 175.1° | 59.9° |
C14 | C13 | C12 | H16 | 28.6° | 52.4° |
C14 | C13 | H24 | H25 | 119.7° | 120.0° |
C13 | C14 | H26 | H27 | 119.0° | 120.1° |
C13 | C14 | C15 | H28 | 156.1° | 60.0° |
C13 | C14 | C15 | H29 | 36.8° | 59.9° |
C17 | C18 | H1 | H2 | 120.0° | 120.0° |
C17 | C18 | H1 | H3 | 120.0° | 119.9° |
C17 | C18 | H2 | H3 | 120.0° | 119.9° |
C18 | C17 | C16 | H31 | 67.7° | 60.0° |
C18 | C17 | C16 | H32 | 51.7° | 60.0° |
C18 | C17 | H33 | H34 | 119.9° | 120.0° |
H1 | C18 | H2 | H3 | 120.0° | 120.1° |
H1 | C18 | C17 | H33 | 60.0° | 60.1° |
H1 | C18 | C17 | H34 | 60.0° | 60.0° |
H2 | C18 | C17 | H33 | 180.0° | 60.0° |
H2 | C18 | C17 | H34 | 60.0° | 180.0° |
H3 | C18 | C17 | H33 | 60.0° | 180.0° |
H3 | C18 | C17 | H34 | 180.0° | 60.0° |
H4 | C4 | C3 | H6 | 82.1° | 60.0° |
H4 | C4 | C3 | H7 | 36.7° | 180.0° |
H4 | C4 | C5 | H10 | 167.7° | 180.0° |
H4 | C4 | C5 | H11 | 48.2° | 60.0° |
H5 | C4 | C3 | H6 | 159.3° | 180.0° |
H5 | C4 | C3 | H7 | 81.9° | 60.0° |
H5 | C4 | C5 | H10 | 73.7° | 60.0° |
H5 | C4 | C5 | H11 | 166.8° | 180.0° |
H6 | C3 | C2 | H8 | 175.6° | 180.0° |
H6 | C3 | C2 | H9 | 56.9° | 60.0° |
H7 | C3 | C2 | H8 | 65.6° | 60.0° |
H7 | C3 | C2 | H9 | 175.7° | 180.0° |
H10 | C5 | C6 | H12 | 176.9° | 180.0° |
H10 | C5 | C6 | H13 | 64.6° | 60.0° |
H11 | C5 | C6 | H12 | 57.3° | 60.0° |
H11 | C5 | C6 | H13 | 175.8° | 179.9° |
H12 | C6 | C7 | H14 | 57.5° | 180.0° |
H12 | C6 | C7 | H15 | 61.8° | 60.0° |
H13 | C6 | C7 | H14 | 61.0° | 60.0° |
H13 | C6 | C7 | H15 | 179.8° | 180.0° |
H14 | C7 | C8 | H22 | 160.7° | 180.0° |
H14 | C7 | C8 | H23 | 80.5° | 60.0° |
H15 | C7 | C8 | H22 | 41.4° | 60.0° |
H15 | C7 | C8 | H23 | 160.3° | 180.0° |
H16 | C12 | C11 | H17 | 0.2° | 7.6° |
H16 | C12 | C13 | H24 | 148.6° | 67.5° |
H16 | C12 | C13 | H25 | 91.5° | 172.4° |
H17 | C11 | C10 | H18 | 176.4° | 66.4° |
H17 | C11 | C10 | H19 | 63.6° | 173.7° |
H18 | C10 | C9 | H20 | 77.6° | 179.9° |
H18 | C10 | C9 | H21 | 162.2° | 60.0° |
H19 | C10 | C9 | H20 | 42.4° | 60.0° |
H19 | C10 | C9 | H21 | 77.8° | 180.0° |
H20 | C9 | C8 | H22 | 178.7° | 60.0° |
H20 | C9 | C8 | H23 | 62.4° | 180.0° |
H21 | C9 | C8 | H22 | 58.6° | 180.0° |
H21 | C9 | C8 | H23 | 177.4° | 60.0° |
H24 | C13 | C14 | H26 | 162.9° | 180.0° |
H24 | C13 | C14 | H27 | 77.7° | 60.0° |
H25 | C13 | C14 | H26 | 77.2° | 60.0° |
H25 | C13 | C14 | H27 | 42.1° | 180.0° |
H26 | C14 | C15 | H28 | 83.6° | 180.0° |
H26 | C14 | C15 | H29 | 157.1° | 60.0° |
H27 | C14 | C15 | H28 | 35.8° | 60.1° |
H27 | C14 | C15 | H29 | 83.6° | 180.0° |
H28 | C15 | C16 | H31 | 176.0° | 180.0° |
H28 | C15 | C16 | H32 | 64.6° | 60.0° |
H29 | C15 | C16 | H31 | 64.7° | 60.0° |
H29 | C15 | C16 | H32 | 54.7° | NaN° |
H31 | C16 | C17 | H33 | 172.3° | 60.0° |
H31 | C16 | C17 | H34 | 52.3° | 180.0° |
H32 | C16 | C17 | H33 | 68.3° | 180.0° |
H32 | C16 | C17 | H34 | 171.7° | 60.0° |