4I1
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C7 | C6 | doub | 1.31Å | 1.30Å | |
C7 | C8 | sing | 1.51Å | 1.49Å | |
C6 | C5 | sing | 1.51Å | 1.48Å | |
C8 | C9 | sing | 1.53Å | 1.54Å | |
C5 | C4 | sing | 1.53Å | 1.50Å | |
C9 | C10 | sing | 1.53Å | 1.49Å | |
C4 | C3 | sing | 1.53Å | 1.51Å | |
C10 | C11 | sing | 1.53Å | 1.51Å | |
C3 | C2 | sing | 1.53Å | 1.51Å | |
C11 | C12 | sing | 1.53Å | 1.54Å | |
C2 | C1 | sing | 1.51Å | 1.51Å | |
C12 | C13 | sing | 1.53Å | 1.52Å | |
C1 | O1 | doub | 1.21Å | 1.24Å | |
C1 | O2 | sing | 1.34Å | 1.26Å | |
C13 | C14 | sing | 1.53Å | 1.51Å | |
C16 | C15 | sing | 1.53Å | 1.55Å | |
C16 | C17 | sing | 1.53Å | 1.53Å | |
C15 | C14 | sing | 1.53Å | 1.51Å | |
C18 | C17 | sing | 1.53Å | 1.53Å | |
C2 | H1 | sing | 1.09Å | 1.10Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C3 | H4 | sing | 1.09Å | 1.10Å | |
C4 | H5 | sing | 1.09Å | 1.10Å | |
C4 | H6 | sing | 1.09Å | 1.10Å | |
C5 | H7 | sing | 1.09Å | 1.10Å | |
C5 | H8 | sing | 1.09Å | 1.10Å | |
O2 | H9 | sing | 0.97Å | 0.95Å | |
C6 | H10 | sing | 1.08Å | 1.08Å | |
C7 | H11 | sing | 1.08Å | 1.08Å | |
C8 | H12 | sing | 1.09Å | 1.10Å | |
C8 | H13 | sing | 1.09Å | 1.10Å | |
C9 | H14 | sing | 1.09Å | 1.10Å | |
C9 | H15 | sing | 1.09Å | 1.10Å | |
C10 | H16 | sing | 1.09Å | 1.10Å | |
C10 | H17 | sing | 1.09Å | 1.10Å | |
C11 | H18 | sing | 1.09Å | 1.10Å | |
C11 | H19 | sing | 1.09Å | 1.10Å | |
C12 | H20 | sing | 1.09Å | 1.10Å | |
C12 | H21 | sing | 1.09Å | 1.10Å | |
C13 | H22 | sing | 1.09Å | 1.10Å | |
C13 | H23 | sing | 1.09Å | 1.10Å | |
C14 | H24 | sing | 1.09Å | 1.10Å | |
C14 | H25 | sing | 1.09Å | 1.10Å | |
C15 | H26 | sing | 1.09Å | 1.10Å | |
C15 | H27 | sing | 1.09Å | 1.10Å | |
C16 | H28 | sing | 1.09Å | 1.10Å | |
C16 | H29 | sing | 1.09Å | 1.10Å | |
C17 | H30 | sing | 1.09Å | 1.10Å | |
C17 | H31 | sing | 1.09Å | 1.10Å | |
C18 | H32 | sing | 1.09Å | 1.10Å | |
C18 | H33 | sing | 1.09Å | 1.10Å | |
C18 | H34 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C6 | C7 | C8 | 125.5° | 120.0° |
C7 | C6 | C5 | 129.8° | 120.0° |
C7 | C6 | H10 | 115.1° | 120.0° |
C6 | C7 | H11 | 117.2° | 120.1° |
C7 | C8 | C9 | 112.5° | 109.5° |
C8 | C7 | H11 | 117.3° | 120.0° |
C7 | C8 | H12 | 108.7° | 109.5° |
C7 | C8 | H13 | 108.7° | 109.5° |
C6 | C5 | C4 | 113.1° | 109.5° |
C6 | C5 | H7 | 108.6° | 109.5° |
C6 | C5 | H8 | 108.5° | 109.5° |
C5 | C6 | H10 | 115.1° | 120.0° |
C8 | C9 | C10 | 115.2° | 109.5° |
C9 | C8 | H12 | 108.7° | 109.5° |
C9 | C8 | H13 | 108.7° | 109.5° |
C8 | C9 | H14 | 108.0° | 109.5° |
C8 | C9 | H15 | 108.0° | 109.5° |
C5 | C4 | C3 | 113.8° | 109.5° |
C5 | C4 | H5 | 108.4° | 109.5° |
C5 | C4 | H6 | 108.4° | 109.5° |
C4 | C5 | H7 | 108.5° | 109.5° |
C4 | C5 | H8 | 108.5° | 109.5° |
C9 | C10 | C11 | 115.9° | 109.5° |
C10 | C9 | H14 | 108.0° | 109.4° |
C10 | C9 | H15 | 108.0° | 109.5° |
C9 | C10 | H16 | 107.8° | 109.4° |
C9 | C10 | H17 | 107.9° | 109.5° |
C4 | C3 | C2 | 113.6° | 109.5° |
C4 | C3 | H3 | 108.4° | 109.5° |
C4 | C3 | H4 | 108.4° | 109.4° |
C3 | C4 | H5 | 108.4° | 109.5° |
C3 | C4 | H6 | 108.4° | 109.4° |
C10 | C11 | C12 | 114.1° | 109.5° |
C11 | C10 | H16 | 107.8° | 109.5° |
C11 | C10 | H17 | 107.8° | 109.5° |
C10 | C11 | H18 | 108.3° | 109.5° |
C10 | C11 | H19 | 108.3° | 109.5° |
C3 | C2 | C1 | 115.8° | 109.4° |
C3 | C2 | H1 | 107.9° | 109.5° |
C3 | C2 | H2 | 107.9° | 109.5° |
C2 | C3 | H3 | 108.5° | 109.5° |
C2 | C3 | H4 | 108.4° | 109.5° |
C11 | C12 | C13 | 112.7° | 109.5° |
C12 | C11 | H18 | 108.3° | 109.4° |
C12 | C11 | H19 | 108.3° | 109.5° |
C11 | C12 | H20 | 108.7° | 109.4° |
C11 | C12 | H21 | 108.7° | 109.5° |
C2 | C1 | O1 | 118.5° | 120.0° |
C2 | C1 | O2 | 117.2° | 119.9° |
C1 | C2 | H1 | 107.9° | 109.5° |
C1 | C2 | H2 | 107.9° | 109.5° |
C12 | C13 | C14 | 115.5° | 109.4° |
C13 | C12 | H20 | 108.7° | 109.5° |
C13 | C12 | H21 | 108.7° | 109.5° |
C12 | C13 | H22 | 107.9° | 109.5° |
C12 | C13 | H23 | 108.0° | 109.5° |
O1 | C1 | O2 | 124.4° | 120.0° |
C1 | O2 | H9 | 109.5° | 117.0° |
C13 | C14 | C15 | 114.5° | 109.4° |
C14 | C13 | H22 | 107.9° | 109.5° |
C14 | C13 | H23 | 107.9° | 109.5° |
C13 | C14 | H24 | 108.2° | 109.5° |
C13 | C14 | H25 | 108.2° | 109.5° |
C15 | C16 | C17 | 113.2° | 109.4° |
C16 | C15 | C14 | 116.3° | 109.4° |
C16 | C15 | H26 | 107.7° | 109.5° |
C16 | C15 | H27 | 107.8° | 109.5° |
C15 | C16 | H28 | 108.5° | 109.5° |
C15 | C16 | H29 | 108.5° | 109.5° |
C16 | C17 | C18 | 111.3° | 109.4° |
C17 | C16 | H28 | 108.5° | 109.5° |
C17 | C16 | H29 | 108.5° | 109.5° |
C16 | C17 | H30 | 109.0° | 109.5° |
C16 | C17 | H31 | 109.0° | 109.5° |
C15 | C14 | H24 | 108.2° | 109.4° |
C15 | C14 | H25 | 108.2° | 109.5° |
C14 | C15 | H26 | 107.8° | 109.5° |
C14 | C15 | H27 | 107.7° | 109.5° |
C18 | C17 | H30 | 109.0° | 109.5° |
C18 | C17 | H31 | 109.0° | 109.5° |
C17 | C18 | H32 | 109.5° | 109.4° |
C17 | C18 | H33 | 109.5° | 109.5° |
C17 | C18 | H34 | 109.5° | 109.5° |
H1 | C2 | H2 | 109.4° | 109.5° |
H3 | C3 | H4 | 109.5° | 109.5° |
H5 | C4 | H6 | 109.5° | 109.5° |
H7 | C5 | H8 | 109.5° | 109.4° |
H12 | C8 | H13 | 109.5° | 109.5° |
H14 | C9 | H15 | 109.5° | 109.5° |
H16 | C10 | H17 | 109.5° | 109.5° |
H18 | C11 | H19 | 109.4° | 109.5° |
H20 | C12 | H21 | 109.4° | 109.5° |
H22 | C13 | H23 | 109.5° | 109.5° |
H24 | C14 | H25 | 109.5° | 109.5° |
H26 | C15 | H27 | 109.4° | 109.5° |
H28 | C16 | H29 | 109.5° | 109.5° |
H30 | C17 | H31 | 109.5° | 109.5° |
H32 | C18 | H33 | 109.5° | 109.5° |
H32 | C18 | H34 | 109.4° | 109.5° |
H33 | C18 | H34 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C6 | C7 | C8 | H11 | 180.0° | 179.9° |
C7 | C6 | C5 | H10 | 180.0° | 180.0° |
C6 | C7 | C8 | C9 | 118.8° | 126.4° |
C7 | C6 | C5 | C4 | 94.9° | 127.6° |
C7 | C6 | C5 | H7 | 25.7° | 7.6° |
C7 | C6 | C5 | H8 | 144.6° | 112.3° |
C6 | C7 | C8 | H12 | 120.7° | 113.6° |
C6 | C7 | C8 | H13 | 1.6° | 6.4° |
C8 | C7 | C6 | C5 | 1.1° | 7.5° |
C7 | C8 | C9 | H12 | 120.4° | 120.0° |
C7 | C8 | C9 | H13 | 120.5° | 120.0° |
C7 | C8 | C9 | C10 | 164.2° | 180.0° |
C8 | C7 | C6 | H10 | 178.9° | 172.5° |
C7 | C8 | H12 | H13 | 118.6° | 120.0° |
C7 | C8 | C9 | H14 | 75.0° | 60.0° |
C7 | C8 | C9 | H15 | 43.3° | 60.0° |
C6 | C5 | C4 | H7 | 120.5° | 120.0° |
C6 | C5 | C4 | H8 | 120.5° | 120.0° |
C6 | C5 | C4 | C3 | 171.9° | 180.0° |
C6 | C5 | C4 | H5 | 51.3° | 60.0° |
C6 | C5 | C4 | H6 | 67.4° | 60.0° |
C6 | C5 | H7 | H8 | 118.3° | 120.0° |
C5 | C6 | C7 | H11 | 178.9° | 172.4° |
C8 | C9 | C10 | H14 | 120.8° | 120.0° |
C8 | C9 | C10 | H15 | 120.8° | 120.0° |
C8 | C9 | C10 | C11 | 55.4° | 180.0° |
C9 | C8 | C7 | H11 | 61.2° | 53.7° |
C9 | C8 | H12 | H13 | 118.6° | 120.0° |
C8 | C9 | H14 | H15 | 117.4° | 120.0° |
C8 | C9 | C10 | H16 | 176.4° | 60.0° |
C8 | C9 | C10 | H17 | 65.5° | 60.0° |
C5 | C4 | C3 | H5 | 120.7° | 120.1° |
C5 | C4 | C3 | H6 | 120.6° | 120.0° |
C5 | C4 | C3 | C2 | 173.6° | 180.0° |
C5 | C4 | C3 | H3 | 53.0° | 60.0° |
C5 | C4 | C3 | H4 | 65.8° | 60.0° |
C5 | C4 | H5 | H6 | 118.0° | 120.0° |
C4 | C5 | H7 | H8 | 118.3° | 119.9° |
C4 | C5 | C6 | H10 | 85.1° | 52.4° |
C9 | C10 | C11 | H16 | 120.9° | 120.0° |
C9 | C10 | C11 | H17 | 121.0° | 120.0° |
C9 | C10 | C11 | C12 | 54.0° | 180.0° |
C10 | C9 | C8 | H12 | 43.7° | 60.0° |
C10 | C9 | C8 | H13 | 75.4° | 60.0° |
C10 | C9 | H14 | H15 | 117.4° | 120.0° |
C9 | C10 | H16 | H17 | 117.1° | 120.0° |
C9 | C10 | C11 | H18 | 174.7° | 60.0° |
C9 | C10 | C11 | H19 | 66.7° | 60.0° |
C4 | C3 | C2 | H3 | 120.6° | 120.0° |
C4 | C3 | C2 | H4 | 120.6° | 119.9° |
C4 | C3 | C2 | C1 | 176.7° | 180.0° |
C4 | C3 | C2 | H1 | 55.8° | 60.0° |
C4 | C3 | C2 | H2 | 62.4° | 60.1° |
C4 | C3 | H3 | H4 | 118.1° | 120.0° |
C3 | C4 | H5 | H6 | 118.0° | 120.0° |
C3 | C4 | C5 | H7 | 67.6° | 60.0° |
C3 | C4 | C5 | H8 | 51.4° | 60.0° |
C10 | C11 | C12 | H18 | 120.7° | 120.0° |
C10 | C11 | C12 | H19 | 120.7° | 120.0° |
C10 | C11 | C12 | C13 | 171.3° | 180.0° |
C11 | C10 | C9 | H14 | 65.4° | 60.0° |
C11 | C10 | C9 | H15 | 176.3° | 60.0° |
C11 | C10 | H16 | H17 | 117.0° | 120.0° |
C10 | C11 | H18 | H19 | 117.9° | 120.0° |
C10 | C11 | C12 | H20 | 68.2° | 60.1° |
C10 | C11 | C12 | H21 | 50.8° | 60.0° |
C3 | C2 | C1 | H1 | 121.0° | 120.0° |
C3 | C2 | C1 | H2 | 120.9° | 120.0° |
C3 | C2 | C1 | O1 | 10.4° | 0.0° |
C3 | C2 | C1 | O2 | 169.9° | 179.7° |
C3 | C2 | H1 | H2 | 117.1° | 120.0° |
C2 | C3 | H3 | H4 | 118.1° | 120.0° |
C2 | C3 | C4 | H5 | 65.7° | 59.9° |
C2 | C3 | C4 | H6 | 53.0° | 60.0° |
C11 | C12 | C13 | H20 | 120.5° | 119.9° |
C11 | C12 | C13 | H21 | 120.5° | 120.0° |
C11 | C12 | C13 | C14 | 176.1° | 180.0° |
C12 | C11 | C10 | H16 | 67.0° | 60.0° |
C12 | C11 | C10 | H17 | 174.9° | 60.0° |
C12 | C11 | H18 | H19 | 117.9° | 120.0° |
C11 | C12 | H20 | H21 | 118.5° | 120.0° |
C11 | C12 | C13 | H22 | 63.0° | 60.0° |
C11 | C12 | C13 | H23 | 55.3° | 60.0° |
C2 | C1 | O1 | O2 | 179.6° | 179.7° |
C1 | C2 | H1 | H2 | 117.1° | 120.0° |
C1 | C2 | C3 | H3 | 62.7° | 60.0° |
C1 | C2 | C3 | H4 | 56.1° | 60.0° |
C2 | C1 | O2 | H9 | 179.6° | 179.8° |
C12 | C13 | C14 | H22 | 120.9° | 120.0° |
C12 | C13 | C14 | H23 | 120.9° | 120.0° |
C12 | C13 | C14 | C15 | 61.8° | 180.0° |
C13 | C12 | C11 | H18 | 50.6° | 60.0° |
C13 | C12 | C11 | H19 | 68.0° | 60.0° |
C13 | C12 | H20 | H21 | 118.5° | 120.0° |
C12 | C13 | H22 | H23 | 117.3° | 120.0° |
C12 | C13 | C14 | H24 | 59.0° | 60.0° |
C12 | C13 | C14 | H25 | 177.5° | 60.0° |
O1 | C1 | C2 | H1 | 110.5° | 120.0° |
O1 | C1 | C2 | H2 | 131.4° | 120.0° |
O1 | C1 | O2 | H9 | 0.0° | 0.1° |
O2 | C1 | C2 | H1 | 69.2° | 60.3° |
O2 | C1 | C2 | H2 | 49.0° | 59.7° |
C13 | C14 | C15 | C16 | 53.1° | 180.0° |
C13 | C14 | C15 | H24 | 120.7° | 120.0° |
C13 | C14 | C15 | H25 | 120.7° | 120.0° |
C14 | C13 | C12 | H20 | 55.6° | 60.0° |
C14 | C13 | C12 | H21 | 63.4° | 60.0° |
C14 | C13 | H22 | H23 | 117.2° | 120.0° |
C13 | C14 | H24 | H25 | 117.7° | 120.0° |
C13 | C14 | C15 | H26 | 174.1° | 60.0° |
C13 | C14 | C15 | H27 | 67.9° | 60.0° |
C15 | C16 | C17 | H28 | 120.5° | 120.0° |
C15 | C16 | C17 | H29 | 120.5° | 120.0° |
C16 | C15 | C14 | H26 | 121.0° | 120.0° |
C16 | C15 | C14 | H27 | 121.0° | 120.0° |
C15 | C16 | C17 | C18 | 175.5° | 180.0° |
C16 | C15 | C14 | H24 | 173.9° | 60.0° |
C16 | C15 | C14 | H25 | 67.6° | 60.0° |
C16 | C15 | H26 | H27 | 116.9° | 120.0° |
C15 | C16 | H28 | H29 | 118.3° | 120.0° |
C15 | C16 | C17 | H30 | 64.2° | 60.0° |
C15 | C16 | C17 | H31 | 55.2° | 60.0° |
C17 | C16 | C15 | C14 | 61.3° | 180.0° |
C16 | C17 | C18 | H30 | 120.3° | 120.0° |
C16 | C17 | C18 | H31 | 120.3° | 120.0° |
C17 | C16 | C15 | H26 | 59.7° | 60.0° |
C17 | C16 | C15 | H27 | 177.7° | 60.0° |
C17 | C16 | H28 | H29 | 118.3° | 120.0° |
C16 | C17 | H30 | H31 | 119.1° | 120.0° |
C16 | C17 | C18 | H32 | 180.0° | 180.0° |
C16 | C17 | C18 | H33 | 60.0° | 60.0° |
C16 | C17 | C18 | H34 | 60.0° | 60.0° |
C15 | C14 | C13 | H22 | 177.3° | 60.0° |
C15 | C14 | C13 | H23 | 59.1° | 60.0° |
C15 | C14 | H24 | H25 | 117.7° | 120.0° |
C14 | C15 | H26 | H27 | 116.9° | 120.0° |
C14 | C15 | C16 | H28 | 59.2° | 60.0° |
C14 | C15 | C16 | H29 | 178.1° | 60.0° |
C18 | C17 | C16 | H28 | 55.0° | 60.0° |
C18 | C17 | C16 | H29 | 63.9° | 60.0° |
C18 | C17 | H30 | H31 | 119.1° | 120.0° |
C17 | C18 | H32 | H33 | 120.0° | 120.0° |
C17 | C18 | H32 | H34 | 120.0° | 120.0° |
C17 | C18 | H33 | H34 | 120.0° | 120.0° |
H1 | C2 | C3 | H3 | 176.4° | 180.0° |
H1 | C2 | C3 | H4 | 64.8° | 60.0° |
H2 | C2 | C3 | H3 | 58.2° | 60.0° |
H2 | C2 | C3 | H4 | 177.0° | 180.0° |
H3 | C3 | C4 | H5 | 173.7° | 180.0° |
H3 | C3 | C4 | H6 | 67.6° | 60.0° |
H4 | C3 | C4 | H5 | 54.9° | 60.0° |
H4 | C3 | C4 | H6 | 173.6° | 180.0° |
H5 | C4 | C5 | H7 | 171.8° | 180.0° |
H5 | C4 | C5 | H8 | 69.3° | 60.1° |
H6 | C4 | C5 | H7 | 53.1° | 60.0° |
H6 | C4 | C5 | H8 | 172.0° | 179.9° |
H7 | C5 | C6 | H10 | 154.3° | 172.4° |
H8 | C5 | C6 | H10 | 35.4° | 67.6° |
H10 | C6 | C7 | H11 | 1.1° | 7.6° |
H11 | C7 | C8 | H12 | 59.3° | 66.3° |
H11 | C7 | C8 | H13 | 178.4° | 173.7° |
H12 | C8 | C9 | H14 | 164.6° | 180.0° |
H12 | C8 | C9 | H15 | 77.1° | 60.0° |
H13 | C8 | C9 | H14 | 45.5° | 60.0° |
H13 | C8 | C9 | H15 | 163.8° | 180.0° |
H14 | C9 | C10 | H16 | 55.6° | 180.0° |
H14 | C9 | C10 | H17 | 173.7° | 60.0° |
H15 | C9 | C10 | H16 | 62.8° | 60.0° |
H15 | C9 | C10 | H17 | 55.3° | 180.0° |
H16 | C10 | C11 | H18 | 53.7° | 180.0° |
H16 | C10 | C11 | H19 | 172.3° | 60.0° |
H17 | C10 | C11 | H18 | 64.4° | 60.0° |
H17 | C10 | C11 | H19 | 54.2° | 180.0° |
H18 | C11 | C12 | H20 | 171.1° | 180.0° |
H18 | C11 | C12 | H21 | 69.9° | 60.0° |
H19 | C11 | C12 | H20 | 52.5° | 60.0° |
H19 | C11 | C12 | H21 | 171.5° | 180.0° |
H20 | C12 | C13 | H22 | 176.5° | 179.9° |
H20 | C12 | C13 | H23 | 65.2° | 59.9° |
H21 | C12 | C13 | H22 | 57.5° | 60.0° |
H21 | C12 | C13 | H23 | 175.7° | NaN° |
H22 | C13 | C14 | H24 | 61.9° | 180.0° |
H22 | C13 | C14 | H25 | 56.6° | 60.0° |
H23 | C13 | C14 | H24 | 179.8° | 60.0° |
H23 | C13 | C14 | H25 | 61.6° | 180.0° |
H24 | C14 | C15 | H26 | 65.2° | 179.9° |
H24 | C14 | C15 | H27 | 52.8° | 60.0° |
H25 | C14 | C15 | H26 | 53.4° | 59.9° |
H25 | C14 | C15 | H27 | 171.4° | 180.0° |
H26 | C15 | C16 | H28 | 179.8° | 180.0° |
H26 | C15 | C16 | H29 | 60.9° | 60.0° |
H27 | C15 | C16 | H28 | 61.8° | 60.0° |
H27 | C15 | C16 | H29 | 57.1° | 180.0° |
H28 | C16 | C17 | H30 | 175.3° | 180.0° |
H28 | C16 | C17 | H31 | 65.3° | 60.0° |
H29 | C16 | C17 | H30 | 56.4° | 60.0° |
H29 | C16 | C17 | H31 | 175.8° | 180.0° |
H30 | C17 | C18 | H32 | 59.7° | 60.0° |
H30 | C17 | C18 | H33 | 179.7° | 180.0° |
H30 | C17 | C18 | H34 | 60.3° | 60.0° |
H31 | C17 | C18 | H32 | 59.7° | 60.0° |
H31 | C17 | C18 | H33 | 60.3° | 60.0° |
H31 | C17 | C18 | H34 | 179.7° | 180.0° |
H32 | C18 | H33 | H34 | 120.0° | 120.0° |