PJ8
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C16 | C17 | sing | 1.53Å | 1.44Å | |
C16 | C15 | sing | 1.53Å | 1.49Å | |
C14 | C15 | sing | 1.53Å | 1.47Å | |
C14 | C13 | sing | 1.53Å | 1.51Å | |
C13 | C12 | sing | 1.53Å | 1.52Å | |
C12 | C11 | sing | 1.53Å | 1.50Å | |
C11 | C10 | sing | 1.53Å | 1.57Å | |
C10 | C9 | sing | 1.53Å | 1.50Å | |
C9 | C8 | sing | 1.53Å | 1.52Å | |
C1 | C2 | sing | 1.53Å | 1.50Å | |
C8 | C7 | sing | 1.53Å | 1.47Å | |
C2 | C3 | sing | 1.53Å | 1.48Å | |
C7 | C6 | sing | 1.53Å | 1.42Å | |
C3 | C4 | sing | 1.53Å | 1.47Å | |
C4 | C5 | sing | 1.53Å | 1.42Å | |
C6 | C5 | sing | 1.53Å | 1.41Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C1 | H3 | sing | 1.09Å | 1.10Å | |
C2 | H4 | sing | 1.09Å | 1.10Å | |
C2 | H5 | sing | 1.09Å | 1.10Å | |
C3 | H6 | sing | 1.09Å | 1.10Å | |
C3 | H7 | sing | 1.09Å | 1.10Å | |
C4 | H8 | sing | 1.09Å | 1.10Å | |
C4 | 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 | |
C8 | H16 | sing | 1.09Å | 1.10Å | |
C8 | H17 | sing | 1.09Å | 1.10Å | |
C9 | H18 | sing | 1.09Å | 1.10Å | |
C9 | H19 | sing | 1.09Å | 1.10Å | |
C10 | H20 | sing | 1.09Å | 1.10Å | |
C10 | H21 | sing | 1.09Å | 1.10Å | |
C11 | H22 | sing | 1.09Å | 1.10Å | |
C11 | H23 | sing | 1.09Å | 1.10Å | |
C12 | H24 | sing | 1.09Å | 1.10Å | |
C12 | H25 | sing | 1.09Å | 1.10Å | |
C13 | H26 | sing | 1.09Å | 1.10Å | |
C13 | H27 | sing | 1.09Å | 1.10Å | |
C14 | H28 | sing | 1.09Å | 1.10Å | |
C14 | H29 | sing | 1.09Å | 1.10Å | |
C15 | H30 | sing | 1.09Å | 1.10Å | |
C15 | H31 | sing | 1.09Å | 1.10Å | |
C16 | H32 | sing | 1.09Å | 1.10Å | |
C16 | H33 | sing | 1.09Å | 1.10Å | |
C17 | H34 | sing | 1.09Å | 1.10Å | |
C17 | H35 | sing | 1.09Å | 1.10Å | |
C17 | H36 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C17 | C16 | C15 | 112.6° | 109.5° |
C17 | C16 | H32 | 108.7° | 109.5° |
C17 | C16 | H33 | 108.7° | 109.5° |
C16 | C17 | H34 | 109.5° | 109.5° |
C16 | C17 | H35 | 109.4° | 109.5° |
C16 | C17 | H36 | 109.5° | 109.5° |
C16 | C15 | C14 | 122.0° | 109.5° |
C16 | C15 | H30 | 106.2° | 109.4° |
C16 | C15 | H31 | 106.2° | 109.5° |
C15 | C16 | H32 | 108.7° | 109.4° |
C15 | C16 | H33 | 108.7° | 109.5° |
C15 | C14 | C13 | 113.1° | 109.5° |
C15 | C14 | H28 | 108.6° | 109.5° |
C15 | C14 | H29 | 108.6° | 109.5° |
C14 | C15 | H30 | 106.3° | 109.5° |
C14 | C15 | H31 | 106.2° | 109.5° |
C14 | C13 | C12 | 118.2° | 109.5° |
C14 | C13 | H26 | 107.3° | 109.5° |
C14 | C13 | H27 | 107.3° | 109.5° |
C13 | C14 | H28 | 108.5° | 109.5° |
C13 | C14 | H29 | 108.6° | 109.5° |
C13 | C12 | C11 | 113.8° | 109.5° |
C13 | C12 | H24 | 108.3° | 109.5° |
C13 | C12 | H25 | 108.4° | 109.5° |
C12 | C13 | H26 | 107.2° | 109.5° |
C12 | C13 | H27 | 107.2° | 109.5° |
C12 | C11 | C10 | 113.9° | 109.5° |
C12 | C11 | H22 | 108.3° | 109.5° |
C12 | C11 | H23 | 108.3° | 109.5° |
C11 | C12 | H24 | 108.4° | 109.5° |
C11 | C12 | H25 | 108.4° | 109.5° |
C11 | C10 | C9 | 119.8° | 109.5° |
C11 | C10 | H20 | 106.8° | 109.4° |
C11 | C10 | H21 | 106.8° | 109.5° |
C10 | C11 | H22 | 108.4° | 109.4° |
C10 | C11 | H23 | 108.3° | 109.5° |
C10 | C9 | C8 | 119.1° | 109.5° |
C10 | C9 | H18 | 107.0° | 109.5° |
C10 | C9 | H19 | 107.0° | 109.5° |
C9 | C10 | H20 | 106.8° | 109.5° |
C9 | C10 | H21 | 106.9° | 109.5° |
C9 | C8 | C7 | 106.0° | 109.5° |
C9 | C8 | H16 | 110.3° | 109.5° |
C9 | C8 | H17 | 110.3° | 109.5° |
C8 | C9 | H18 | 107.0° | 109.5° |
C8 | C9 | H19 | 107.0° | 109.5° |
C1 | C2 | C3 | 113.5° | 109.5° |
C2 | C1 | H1 | 109.5° | 109.5° |
C2 | C1 | H2 | 109.4° | 109.5° |
C2 | C1 | H3 | 109.5° | 109.5° |
C1 | C2 | H4 | 108.5° | 109.5° |
C1 | C2 | H5 | 108.4° | 109.5° |
C8 | C7 | C6 | 125.1° | 109.5° |
C8 | C7 | H14 | 105.4° | 109.4° |
C8 | C7 | H15 | 105.4° | 109.5° |
C7 | C8 | H16 | 110.4° | 109.4° |
C7 | C8 | H17 | 110.3° | 109.5° |
C2 | C3 | C4 | 108.3° | 109.5° |
C3 | C2 | H4 | 108.4° | 109.4° |
C3 | C2 | H5 | 108.4° | 109.5° |
C2 | C3 | H6 | 109.8° | 109.4° |
C2 | C3 | H7 | 109.7° | 109.5° |
C7 | C6 | C5 | 116.5° | 109.5° |
C7 | C6 | H12 | 107.7° | 109.5° |
C7 | C6 | H13 | 107.7° | 109.5° |
C6 | C7 | H14 | 105.4° | 109.5° |
C6 | C7 | H15 | 105.4° | 109.5° |
C3 | C4 | C5 | 116.9° | 109.5° |
C4 | C3 | H6 | 109.8° | 109.5° |
C4 | C3 | H7 | 109.7° | 109.5° |
C3 | C4 | H8 | 107.6° | 109.5° |
C3 | C4 | H9 | 107.6° | 109.5° |
C4 | C5 | C6 | 120.3° | 109.5° |
C5 | C4 | H8 | 107.6° | 109.5° |
C5 | C4 | H9 | 107.6° | 109.5° |
C4 | C5 | H10 | 106.7° | 109.5° |
C4 | C5 | H11 | 106.7° | 109.5° |
C6 | C5 | H10 | 106.7° | 109.5° |
C6 | C5 | H11 | 106.7° | 109.5° |
C5 | C6 | H12 | 107.7° | 109.5° |
C5 | C6 | H13 | 107.7° | 109.5° |
H1 | C1 | H2 | 109.5° | 109.5° |
H1 | C1 | H3 | 109.5° | 109.5° |
H2 | C1 | H3 | 109.5° | 109.5° |
H4 | C2 | H5 | 109.5° | 109.5° |
H6 | C3 | H7 | 109.5° | 109.5° |
H8 | C4 | 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° |
H16 | C8 | H17 | 109.4° | 109.5° |
H18 | C9 | H19 | 109.5° | 109.5° |
H20 | C10 | H21 | 109.5° | 109.5° |
H22 | C11 | H23 | 109.5° | 109.5° |
H24 | C12 | H25 | 109.5° | 109.5° |
H26 | C13 | H27 | 109.5° | 109.5° |
H28 | C14 | H29 | 109.5° | 109.5° |
H30 | C15 | H31 | 109.5° | 109.5° |
H32 | C16 | H33 | 109.4° | 109.5° |
H34 | C17 | H35 | 109.4° | 109.5° |
H34 | C17 | H36 | 109.5° | 109.5° |
H35 | C17 | H36 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C17 | C16 | C15 | H32 | 120.5° | 120.0° |
C17 | C16 | C15 | H33 | 120.5° | 120.0° |
C17 | C16 | C15 | C14 | 160.9° | 180.0° |
C17 | C16 | C15 | H30 | 39.2° | 60.0° |
C17 | C16 | C15 | H31 | 77.4° | 60.0° |
C17 | C16 | H32 | H33 | 118.6° | 120.0° |
C16 | C17 | H34 | H35 | 120.0° | 120.0° |
C16 | C17 | H34 | H36 | 120.0° | 120.0° |
C16 | C17 | H35 | H36 | 120.0° | 120.0° |
C16 | C15 | C14 | H30 | 121.7° | 120.0° |
C16 | C15 | C14 | H31 | 121.7° | 120.0° |
C16 | C15 | C14 | C13 | 147.8° | 180.0° |
C16 | C15 | C14 | H28 | 91.7° | 60.0° |
C16 | C15 | C14 | H29 | 27.3° | 60.0° |
C16 | C15 | H30 | H31 | 114.3° | 120.0° |
C15 | C16 | H32 | H33 | 118.5° | 120.0° |
C15 | C16 | C17 | H34 | 180.0° | 60.0° |
C15 | C16 | C17 | H35 | 60.0° | 180.0° |
C15 | C16 | C17 | H36 | 60.0° | 60.0° |
C15 | C14 | C13 | H28 | 120.5° | 120.0° |
C15 | C14 | C13 | H29 | 120.5° | 120.0° |
C15 | C14 | C13 | C12 | 139.3° | 180.0° |
C15 | C14 | C13 | H26 | 99.5° | 60.0° |
C15 | C14 | C13 | H27 | 18.0° | 60.0° |
C15 | C14 | H28 | H29 | 118.4° | 120.0° |
C14 | C15 | H30 | H31 | 114.4° | 120.0° |
C14 | C15 | C16 | H32 | 78.6° | 60.0° |
C14 | C15 | C16 | H33 | 40.4° | 60.0° |
C14 | C13 | C12 | H26 | 121.3° | 120.0° |
C14 | C13 | C12 | H27 | 121.3° | 120.0° |
C14 | C13 | C12 | C11 | 158.2° | 180.0° |
C14 | C13 | C12 | H24 | 37.6° | 60.0° |
C14 | C13 | C12 | H25 | 81.1° | 60.0° |
C14 | C13 | H26 | H27 | 116.1° | 120.0° |
C13 | C14 | H28 | H29 | 118.3° | 120.0° |
C13 | C14 | C15 | H30 | 26.1° | 60.0° |
C13 | C14 | C15 | H31 | 90.4° | 60.0° |
C13 | C12 | C11 | H24 | 120.6° | 120.0° |
C13 | C12 | C11 | H25 | 120.6° | 120.0° |
C13 | C12 | C11 | C10 | 81.1° | 180.0° |
C13 | C12 | C11 | H22 | 158.2° | 60.0° |
C13 | C12 | C11 | H23 | 39.5° | 60.0° |
C13 | C12 | H24 | H25 | 118.0° | 120.0° |
C12 | C13 | H26 | H27 | 116.0° | 120.0° |
C12 | C13 | C14 | H28 | 18.7° | 60.0° |
C12 | C13 | C14 | H29 | 100.2° | 60.0° |
C12 | C11 | C10 | H22 | 120.7° | 120.0° |
C12 | C11 | C10 | H23 | 120.7° | 120.0° |
C12 | C11 | C10 | C9 | 143.4° | 180.0° |
C12 | C11 | C10 | H20 | 21.9° | 60.0° |
C12 | C11 | C10 | H21 | 95.2° | 60.0° |
C12 | C11 | H22 | H23 | 118.0° | 120.0° |
C11 | C12 | H24 | H25 | 118.0° | 120.0° |
C11 | C12 | C13 | H26 | 80.5° | 60.0° |
C11 | C12 | C13 | H27 | 36.9° | 60.0° |
C11 | C10 | C9 | H20 | 121.4° | 120.0° |
C11 | C10 | C9 | H21 | 121.5° | 120.0° |
C11 | C10 | C9 | C8 | 156.8° | 180.0° |
C11 | C10 | C9 | H18 | 81.8° | 60.0° |
C11 | C10 | C9 | H19 | 35.4° | 60.0° |
C11 | C10 | H20 | H21 | 115.3° | 120.0° |
C10 | C11 | H22 | H23 | 118.0° | 120.0° |
C10 | C11 | C12 | H24 | 39.5° | 60.0° |
C10 | C11 | C12 | H25 | 158.3° | 60.0° |
C10 | C9 | C8 | H18 | 121.4° | 120.0° |
C10 | C9 | C8 | H19 | 121.4° | 120.0° |
C10 | C9 | C8 | C7 | 170.5° | 180.0° |
C10 | C9 | C8 | H16 | 51.1° | 60.0° |
C10 | C9 | C8 | H17 | 70.0° | 60.0° |
C10 | C9 | H18 | H19 | 115.6° | 120.0° |
C9 | C10 | H20 | H21 | 115.4° | 120.0° |
C9 | C10 | C11 | H22 | 96.0° | 60.0° |
C9 | C10 | C11 | H23 | 22.7° | 60.0° |
C9 | C8 | C7 | H16 | 119.4° | 120.0° |
C9 | C8 | C7 | H17 | 119.5° | 120.0° |
C9 | C8 | C7 | C6 | 158.5° | 180.0° |
C9 | C8 | C7 | H14 | 36.3° | 60.0° |
C9 | C8 | C7 | H15 | 79.5° | 60.0° |
C9 | C8 | H16 | H17 | 121.6° | 120.0° |
C8 | C9 | H18 | H19 | 115.6° | 120.0° |
C8 | C9 | C10 | H20 | 35.3° | 60.0° |
C8 | C9 | C10 | H21 | 81.8° | 60.0° |
C1 | C2 | C3 | H4 | 120.6° | 120.0° |
C1 | C2 | C3 | H5 | 120.6° | 120.0° |
C1 | C2 | C3 | C4 | 166.5° | 180.0° |
C2 | C1 | H1 | H2 | 120.0° | 120.0° |
C2 | C1 | H1 | H3 | 120.0° | 120.0° |
C2 | C1 | H2 | H3 | 120.0° | 120.0° |
C1 | C2 | H4 | H5 | 118.2° | 120.0° |
C1 | C2 | C3 | H6 | 46.7° | 60.0° |
C1 | C2 | C3 | H7 | 73.7° | 60.0° |
C8 | C7 | C6 | H14 | 122.1° | 120.0° |
C8 | C7 | C6 | H15 | 122.1° | 120.0° |
C8 | C7 | C6 | C5 | 56.9° | 180.0° |
C8 | C7 | C6 | H12 | 64.1° | 60.0° |
C8 | C7 | C6 | H13 | 177.9° | 60.0° |
C8 | C7 | H14 | H15 | 113.0° | 120.0° |
C7 | C8 | H16 | H17 | 121.6° | 120.0° |
C7 | C8 | C9 | H18 | 68.1° | 60.0° |
C7 | C8 | C9 | H19 | 49.2° | 60.0° |
C2 | C3 | C4 | H6 | 119.8° | 120.0° |
C2 | C3 | C4 | H7 | 119.8° | 120.0° |
C2 | C3 | C4 | C5 | 162.4° | 180.0° |
C3 | C2 | C1 | H1 | 180.0° | 60.0° |
C3 | C2 | C1 | H2 | 60.0° | 60.0° |
C3 | C2 | C1 | H3 | 60.0° | 180.0° |
C3 | C2 | H4 | H5 | 118.1° | 120.0° |
C2 | C3 | H6 | H7 | 120.5° | 120.0° |
C2 | C3 | C4 | H8 | 41.3° | 60.0° |
C2 | C3 | C4 | H9 | 76.6° | 60.0° |
C7 | C6 | C5 | C4 | 50.0° | 180.0° |
C7 | C6 | C5 | H12 | 121.0° | 120.0° |
C7 | C6 | C5 | H13 | 121.0° | 120.0° |
C7 | C6 | C5 | H10 | 171.5° | 60.0° |
C7 | C6 | C5 | H11 | 71.5° | 60.0° |
C7 | C6 | H12 | H13 | 116.8° | 120.0° |
C6 | C7 | H14 | H15 | 113.0° | 120.0° |
C6 | C7 | C8 | H16 | 82.1° | 60.0° |
C6 | C7 | C8 | H17 | 39.0° | 60.0° |
C3 | C4 | C5 | H8 | 121.1° | 120.0° |
C3 | C4 | C5 | H9 | 121.1° | 120.0° |
C3 | C4 | C5 | C6 | 57.4° | 180.0° |
C4 | C3 | C2 | H4 | 72.9° | 60.0° |
C4 | C3 | C2 | H5 | 45.9° | 60.0° |
C4 | C3 | H6 | H7 | 120.5° | 120.0° |
C3 | C4 | H8 | H9 | 116.7° | 120.0° |
C3 | C4 | C5 | H10 | 64.1° | 60.0° |
C3 | C4 | C5 | H11 | 178.9° | 60.0° |
C4 | C5 | C6 | H10 | 121.5° | 120.0° |
C4 | C5 | C6 | H11 | 121.5° | 120.0° |
C5 | C4 | C3 | H6 | 77.8° | 60.0° |
C5 | C4 | C3 | H7 | 42.6° | 60.0° |
C5 | C4 | H8 | H9 | 116.6° | 120.0° |
C4 | C5 | H10 | H11 | 115.1° | 120.0° |
C4 | C5 | C6 | H12 | 171.0° | 60.0° |
C4 | C5 | C6 | H13 | 71.0° | 60.0° |
C6 | C5 | C4 | H8 | 178.5° | 60.0° |
C6 | C5 | C4 | H9 | 63.7° | 60.0° |
C6 | C5 | H10 | H11 | 115.1° | 120.0° |
C5 | C6 | H12 | H13 | 116.8° | 120.0° |
C5 | C6 | C7 | H14 | 179.0° | 60.0° |
C5 | C6 | C7 | H15 | 65.2° | 60.0° |
H1 | C1 | H2 | H3 | 120.0° | 120.0° |
H1 | C1 | C2 | H4 | 59.4° | 60.0° |
H1 | C1 | C2 | H5 | 59.4° | 180.0° |
H2 | C1 | C2 | H4 | 60.6° | NaN° |
H2 | C1 | C2 | H5 | 179.4° | 60.0° |
H3 | C1 | C2 | H4 | 179.4° | 60.0° |
H3 | C1 | C2 | H5 | 60.6° | 60.0° |
H4 | C2 | C3 | H6 | 167.3° | 180.0° |
H4 | C2 | C3 | H7 | 46.9° | 60.0° |
H5 | C2 | C3 | H6 | 73.9° | 60.0° |
H5 | C2 | C3 | H7 | 165.7° | 180.0° |
H6 | C3 | C4 | H8 | 161.2° | 180.0° |
H6 | C3 | C4 | H9 | 43.3° | 60.0° |
H7 | C3 | C4 | H8 | 78.5° | 60.0° |
H7 | C3 | C4 | H9 | 163.6° | 180.0° |
H8 | C4 | C5 | H10 | 57.0° | NaN° |
H8 | C4 | C5 | H11 | 60.0° | 60.0° |
H9 | C4 | C5 | H10 | 174.8° | 60.0° |
H9 | C4 | C5 | H11 | 57.9° | 180.0° |
H10 | C5 | C6 | H12 | 67.5° | 180.0° |
H10 | C5 | C6 | H13 | 50.5° | 60.0° |
H11 | C5 | C6 | H12 | 49.5° | 60.0° |
H11 | C5 | C6 | H13 | 167.5° | 180.0° |
H12 | C6 | C7 | H14 | 58.0° | 180.0° |
H12 | C6 | C7 | H15 | 173.8° | 60.0° |
H13 | C6 | C7 | H14 | 60.0° | 60.0° |
H13 | C6 | C7 | H15 | 55.8° | 180.0° |
H14 | C7 | C8 | H16 | 155.8° | 180.0° |
H14 | C7 | C8 | H17 | 83.1° | 60.0° |
H15 | C7 | C8 | H16 | 40.0° | 60.0° |
H15 | C7 | C8 | H17 | 161.1° | 180.0° |
H16 | C8 | C9 | H18 | 172.5° | 180.0° |
H16 | C8 | C9 | H19 | 70.3° | 60.0° |
H17 | C8 | C9 | H18 | 51.4° | 60.0° |
H17 | C8 | C9 | H19 | 168.7° | 180.0° |
H18 | C9 | C10 | H20 | 156.7° | 180.0° |
H18 | C9 | C10 | H21 | 39.6° | 60.0° |
H19 | C9 | C10 | H20 | 86.0° | 60.0° |
H19 | C9 | C10 | H21 | 156.9° | 180.0° |
H20 | C10 | C11 | H22 | 142.6° | 180.0° |
H20 | C10 | C11 | H23 | 98.8° | 60.0° |
H21 | C10 | C11 | H22 | 25.5° | 60.0° |
H21 | C10 | C11 | H23 | 144.2° | 180.0° |
H22 | C11 | C12 | H24 | 81.1° | 180.0° |
H22 | C11 | C12 | H25 | 37.6° | 60.0° |
H23 | C11 | C12 | H24 | 160.2° | 60.0° |
H23 | C11 | C12 | H25 | 81.1° | 180.0° |
H24 | C12 | C13 | H26 | 158.8° | 180.0° |
H24 | C12 | C13 | H27 | 83.7° | 60.0° |
H25 | C12 | C13 | H26 | 40.1° | 60.0° |
H25 | C12 | C13 | H27 | 157.6° | 180.0° |
H26 | C13 | C14 | H28 | 140.0° | NaN° |
H26 | C13 | C14 | H29 | 21.0° | 60.0° |
H27 | C13 | C14 | H28 | 102.5° | 60.0° |
H27 | C13 | C14 | H29 | 138.5° | 180.0° |
H28 | C14 | C15 | H30 | 146.6° | 180.0° |
H28 | C14 | C15 | H31 | 30.1° | 60.0° |
H29 | C14 | C15 | H30 | 94.4° | 60.0° |
H29 | C14 | C15 | H31 | 149.0° | 180.0° |
H30 | C15 | C16 | H32 | 159.6° | NaN° |
H30 | C15 | C16 | H33 | 81.4° | 60.0° |
H31 | C15 | C16 | H32 | 43.1° | 60.0° |
H31 | C15 | C16 | H33 | 162.1° | 180.0° |
H32 | C16 | C17 | H34 | 59.5° | 60.0° |
H32 | C16 | C17 | H35 | 60.5° | 60.0° |
H32 | C16 | C17 | H36 | 179.5° | NaN° |
H33 | C16 | C17 | H34 | 59.5° | 180.0° |
H33 | C16 | C17 | H35 | 179.5° | 60.0° |
H33 | C16 | C17 | H36 | 60.5° | 60.0° |
H34 | C17 | H35 | H36 | 120.0° | 120.0° |