A1IWZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | sing | 1.32Å | 1.32Å | |
| C15 | C1 | doub | 1.37Å | 1.37Å | |
| C15 | C14 | sing | 1.39Å | 1.39Å | |
| C1 | C2 | sing | 1.47Å | 1.47Å | |
| C14 | C13 | doub | 1.35Å | 1.35Å | |
| C11 | C10 | sing | 1.54Å | 1.54Å | |
| C2 | C3 | sing | 1.44Å | 1.44Å | |
| C12 | C10 | sing | 1.46Å | 1.46Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C13 | C9 | sing | 1.38Å | 1.38Å | |
| C10 | C9 | sing | 1.54Å | 1.54Å | |
| C9 | C8 | sing | 1.56Å | 1.56Å | |
| C7 | C4 | sing | 1.50Å | 1.50Å | |
| C7 | C8 | sing | 1.46Å | 1.46Å | |
| C4 | C6 | sing | 1.49Å | 1.49Å | |
| C4 | H1 | sing | 1.10Å | 1.10Å | |
| C6 | H2 | sing | 1.10Å | 1.10Å | |
| C6 | H3 | sing | 1.10Å | 1.10Å | |
| C6 | H4 | sing | 1.10Å | 1.10Å | |
| C7 | H5 | sing | 1.10Å | 1.10Å | |
| C7 | H6 | sing | 1.10Å | 1.10Å | |
| C8 | H7 | sing | 1.10Å | 1.10Å | |
| C8 | H8 | sing | 1.10Å | 1.10Å | |
| C10 | H9 | sing | 1.10Å | 1.10Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.10Å | 1.10Å | |
| C3 | H12 | sing | 1.10Å | 1.10Å | |
| C2 | H13 | sing | 1.10Å | 1.10Å | |
| C2 | H14 | sing | 1.10Å | 1.10Å | |
| C1 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.10Å | 1.10Å | |
| C16 | H17 | sing | 1.10Å | 1.10Å | |
| C16 | H18 | sing | 1.10Å | 1.10Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å | |
| C9 | H20 | sing | 1.10Å | 1.10Å | |
| C11 | H21 | sing | 1.10Å | 1.10Å | |
| C11 | H22 | sing | 1.10Å | 1.10Å | |
| C11 | H23 | sing | 1.10Å | 1.10Å | |
| C12 | H24 | sing | 1.10Å | 1.10Å | |
| C12 | H25 | sing | 1.10Å | 1.10Å | |
| C12 | H26 | sing | 1.10Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C1 | 116.9° | 116.9° |
| C16 | C15 | C14 | 113.9° | 113.9° |
| C15 | C16 | H16 | 109.5° | 109.5° |
| C15 | C16 | H17 | 109.4° | 109.4° |
| C15 | C16 | H18 | 109.5° | 109.5° |
| C1 | C15 | C14 | 129.2° | 129.2° |
| C15 | C1 | C2 | 118.2° | 118.2° |
| C15 | C1 | H15 | 120.9° | 120.9° |
| C15 | C14 | C13 | 126.3° | 126.3° |
| C15 | C14 | H19 | 116.8° | 116.8° |
| C1 | C2 | C3 | 104.8° | 104.8° |
| C1 | C2 | H13 | 110.6° | 110.6° |
| C1 | C2 | H14 | 110.6° | 110.6° |
| C2 | C1 | H15 | 120.9° | 120.9° |
| C14 | C13 | C9 | 131.7° | 131.7° |
| C14 | C13 | H10 | 114.2° | 114.2° |
| C13 | C14 | H19 | 116.8° | 116.8° |
| C11 | C10 | C12 | 112.5° | 112.5° |
| C11 | C10 | C9 | 110.6° | 110.6° |
| C11 | C10 | H9 | 108.6° | 108.6° |
| C10 | C11 | H21 | 109.5° | 109.5° |
| C10 | C11 | H22 | 109.4° | 109.4° |
| C10 | C11 | H23 | 109.5° | 109.5° |
| C2 | C3 | C4 | 115.3° | 115.3° |
| C2 | C3 | H11 | 108.0° | 108.0° |
| C2 | C3 | H12 | 108.0° | 108.0° |
| C3 | C2 | H13 | 110.6° | 110.7° |
| C3 | C2 | H14 | 110.6° | 110.6° |
| C12 | C10 | C9 | 106.8° | 106.8° |
| C12 | C10 | H9 | 109.6° | 109.6° |
| C10 | C12 | H24 | 109.5° | 109.5° |
| C10 | C12 | H25 | 109.4° | 109.4° |
| C10 | C12 | H26 | 109.5° | 109.5° |
| C3 | C4 | C7 | 109.6° | 109.6° |
| C3 | C4 | C6 | 108.8° | 108.8° |
| C3 | C4 | H1 | 107.3° | 107.3° |
| C4 | C3 | H11 | 108.0° | 108.0° |
| C4 | C3 | H12 | 108.0° | 108.0° |
| C13 | C9 | C10 | 118.2° | 118.2° |
| C13 | C9 | C8 | 108.6° | 108.6° |
| C9 | C13 | H10 | 114.1° | 114.1° |
| C13 | C9 | H20 | 108.6° | 108.6° |
| C10 | C9 | C8 | 107.8° | 107.8° |
| C9 | C10 | H9 | 108.6° | 108.6° |
| C10 | C9 | H20 | 106.7° | 106.7° |
| C9 | C8 | C7 | 114.9° | 114.9° |
| C9 | C8 | H7 | 108.1° | 108.1° |
| C9 | C8 | H8 | 108.1° | 108.1° |
| C8 | C9 | H20 | 106.4° | 106.4° |
| C4 | C7 | C8 | 117.6° | 117.6° |
| C7 | C4 | C6 | 115.5° | 115.5° |
| C7 | C4 | H1 | 107.5° | 107.6° |
| C4 | C7 | H5 | 107.4° | 107.4° |
| C4 | C7 | H6 | 107.4° | 107.4° |
| C8 | C7 | H5 | 107.4° | 107.4° |
| C8 | C7 | H6 | 107.4° | 107.4° |
| C7 | C8 | H7 | 108.1° | 108.1° |
| C7 | C8 | H8 | 108.1° | 108.1° |
| C6 | C4 | H1 | 107.6° | 107.6° |
| C4 | C6 | H2 | 109.5° | 109.5° |
| C4 | C6 | H3 | 109.4° | 109.4° |
| C4 | C6 | H4 | 109.5° | 109.5° |
| H2 | C6 | H3 | 109.5° | 109.5° |
| H2 | C6 | H4 | 109.4° | 109.4° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H5 | C7 | H6 | 109.4° | 109.4° |
| H7 | C8 | H8 | 109.4° | 109.4° |
| H11 | C3 | H12 | 109.5° | 109.5° |
| H13 | C2 | H14 | 109.5° | 109.5° |
| H16 | C16 | H17 | 109.5° | 109.5° |
| H16 | C16 | H18 | 109.5° | 109.5° |
| H17 | C16 | H18 | 109.5° | 109.5° |
| H21 | C11 | H22 | 109.5° | 109.5° |
| H21 | C11 | H23 | 109.5° | 109.5° |
| H22 | C11 | H23 | 109.5° | 109.4° |
| H24 | C12 | H25 | 109.4° | 109.4° |
| H24 | C12 | H26 | 109.5° | 109.5° |
| H25 | C12 | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C1 | C14 | 178.6° | 178.6° |
| C16 | C15 | C1 | C2 | 175.9° | 175.9° |
| C16 | C15 | C14 | C13 | 175.8° | 175.8° |
| C16 | C15 | C1 | H15 | 4.2° | 4.2° |
| C15 | C16 | H16 | H17 | 120.0° | 120.0° |
| C15 | C16 | H16 | H18 | 120.0° | 120.0° |
| C15 | C16 | H17 | H18 | 120.0° | 120.0° |
| C16 | C15 | C14 | H19 | 4.2° | 4.2° |
| C15 | C1 | C2 | H15 | 180.0° | 180.0° |
| C1 | C15 | C14 | C13 | 2.8° | 2.8° |
| C15 | C1 | C2 | C3 | 81.3° | 81.3° |
| C15 | C1 | C2 | H13 | 159.5° | 159.4° |
| C15 | C1 | C2 | H14 | 38.0° | 38.0° |
| C1 | C15 | C16 | H16 | 180.0° | 180.0° |
| C1 | C15 | C16 | H17 | 60.0° | 60.0° |
| C1 | C15 | C16 | H18 | 60.0° | 60.0° |
| C1 | C15 | C14 | H19 | 177.2° | 177.2° |
| C14 | C15 | C1 | C2 | 2.8° | 2.8° |
| C15 | C14 | C13 | H19 | 180.0° | 180.0° |
| C15 | C14 | C13 | C9 | 162.8° | 162.8° |
| C15 | C14 | C13 | H10 | 17.3° | 17.3° |
| C14 | C15 | C1 | H15 | 177.2° | 177.2° |
| C14 | C15 | C16 | H16 | 1.2° | 1.2° |
| C14 | C15 | C16 | H17 | 118.8° | 118.8° |
| C14 | C15 | C16 | H18 | 121.2° | 121.2° |
| C1 | C2 | C3 | H13 | 119.2° | 119.2° |
| C1 | C2 | C3 | H14 | 119.3° | 119.3° |
| C1 | C2 | C3 | C4 | 138.0° | 138.0° |
| C1 | C2 | C3 | H11 | 17.2° | 17.2° |
| C1 | C2 | C3 | H12 | 101.1° | 101.1° |
| C1 | C2 | H13 | H14 | 122.2° | 122.1° |
| C14 | C13 | C9 | H10 | 180.0° | 180.0° |
| C14 | C13 | C9 | C10 | 8.4° | 8.4° |
| C14 | C13 | C9 | C8 | 114.7° | 114.7° |
| C14 | C13 | C9 | H20 | 130.0° | 130.0° |
| C11 | C10 | C12 | C9 | 121.6° | 121.6° |
| C11 | C10 | C12 | H9 | 120.9° | 120.9° |
| C11 | C10 | C9 | C13 | 38.7° | 38.7° |
| C11 | C10 | C9 | H9 | 119.1° | 119.1° |
| C11 | C10 | C9 | C8 | 162.2° | 162.2° |
| C11 | C10 | C9 | H20 | 83.9° | 83.9° |
| C10 | C11 | H21 | H22 | 120.0° | 120.0° |
| C10 | C11 | H21 | H23 | 120.0° | 120.0° |
| C10 | C11 | H22 | H23 | 120.0° | 120.0° |
| C11 | C10 | C12 | H24 | 180.0° | 180.0° |
| C11 | C10 | C12 | H25 | 60.0° | 60.0° |
| C11 | C10 | C12 | H26 | 60.0° | 60.0° |
| C2 | C3 | C4 | H11 | 120.8° | 120.8° |
| C2 | C3 | C4 | H12 | 120.8° | 120.8° |
| C2 | C3 | C4 | C7 | 113.7° | 113.7° |
| C2 | C3 | C4 | C6 | 13.5° | 13.5° |
| C2 | C3 | C4 | H1 | 129.7° | 129.7° |
| C2 | C3 | H11 | H12 | 117.3° | 117.3° |
| C3 | C2 | H13 | H14 | 122.2° | 122.2° |
| C3 | C2 | C1 | H15 | 98.7° | 98.7° |
| C12 | C10 | C9 | C13 | 84.0° | 84.0° |
| C12 | C10 | C9 | H9 | 118.2° | 118.2° |
| C12 | C10 | C9 | C8 | 39.5° | 39.5° |
| C12 | C10 | C9 | H20 | 153.4° | 153.4° |
| C12 | C10 | C11 | H21 | 180.0° | 180.0° |
| C12 | C10 | C11 | H22 | 60.0° | 60.0° |
| C12 | C10 | C11 | H23 | 60.0° | 60.0° |
| C10 | C12 | H24 | H25 | 120.0° | 120.0° |
| C10 | C12 | H24 | H26 | 120.0° | 120.0° |
| C10 | C12 | H25 | H26 | 120.0° | 120.0° |
| C3 | C4 | C7 | C6 | 123.4° | 123.4° |
| C3 | C4 | C7 | H1 | 116.4° | 116.4° |
| C3 | C4 | C7 | C8 | 124.1° | 124.1° |
| C3 | C4 | C6 | H1 | 116.0° | 116.0° |
| C3 | C4 | C6 | H2 | 180.0° | 180.0° |
| C3 | C4 | C6 | H3 | 60.0° | 60.0° |
| C3 | C4 | C6 | H4 | 60.0° | 60.0° |
| C3 | C4 | C7 | H5 | 2.9° | 2.9° |
| C3 | C4 | C7 | H6 | 114.8° | 114.8° |
| C4 | C3 | H11 | H12 | 117.4° | 117.4° |
| C4 | C3 | C2 | H13 | 102.7° | 102.7° |
| C4 | C3 | C2 | H14 | 18.8° | 18.8° |
| C13 | C9 | C10 | C8 | 123.5° | 123.5° |
| C13 | C9 | C10 | H20 | 122.6° | 122.6° |
| C13 | C9 | C8 | H20 | 116.8° | 116.8° |
| C13 | C9 | C8 | C7 | 10.1° | 10.1° |
| C13 | C9 | C8 | H7 | 110.7° | 110.7° |
| C13 | C9 | C8 | H8 | 130.9° | 130.9° |
| C13 | C9 | C10 | H9 | 157.8° | 157.8° |
| C9 | C13 | C14 | H19 | 17.2° | 17.2° |
| C10 | C9 | C8 | H20 | 114.1° | 114.1° |
| C10 | C9 | C8 | C7 | 119.1° | 119.1° |
| C10 | C9 | C8 | H7 | 120.1° | 120.1° |
| C10 | C9 | C8 | H8 | 1.7° | 1.7° |
| C10 | C9 | C13 | H10 | 171.6° | 171.6° |
| C9 | C10 | C11 | H21 | 60.6° | 60.6° |
| C9 | C10 | C11 | H22 | 59.4° | 59.4° |
| C9 | C10 | C11 | H23 | 179.4° | 179.4° |
| C9 | C10 | C12 | H24 | 58.4° | 58.4° |
| C9 | C10 | C12 | H25 | 178.4° | 178.4° |
| C9 | C10 | C12 | H26 | 61.6° | 61.6° |
| C9 | C8 | C7 | C4 | 72.7° | 72.7° |
| C9 | C8 | C7 | H7 | 120.8° | 120.8° |
| C9 | C8 | C7 | H8 | 120.8° | 120.8° |
| C9 | C8 | C7 | H5 | 48.5° | 48.5° |
| C9 | C8 | C7 | H6 | 166.1° | 166.1° |
| C9 | C8 | H7 | H8 | 117.5° | 117.5° |
| C8 | C9 | C10 | H9 | 78.7° | 78.7° |
| C8 | C9 | C13 | H10 | 65.3° | 65.3° |
| C4 | C7 | C8 | H5 | 121.2° | 121.2° |
| C4 | C7 | C8 | H6 | 121.2° | 121.2° |
| C7 | C4 | C6 | H1 | 120.2° | 120.2° |
| C7 | C4 | C6 | H2 | 56.2° | 56.2° |
| C7 | C4 | C6 | H3 | 176.2° | 176.2° |
| C7 | C4 | C6 | H4 | 63.8° | 63.8° |
| C4 | C7 | H5 | H6 | 116.3° | 116.3° |
| C4 | C7 | C8 | H7 | 48.1° | 48.1° |
| C4 | C7 | C8 | H8 | 166.5° | 166.5° |
| C7 | C4 | C3 | H11 | 7.1° | 7.1° |
| C7 | C4 | C3 | H12 | 125.4° | 125.4° |
| C8 | C7 | C4 | C6 | 0.7° | 0.7° |
| C8 | C7 | C4 | H1 | 119.5° | 119.5° |
| C8 | C7 | H5 | H6 | 116.3° | 116.3° |
| C7 | C8 | H7 | H8 | 117.5° | 117.5° |
| C7 | C8 | C9 | H20 | 126.8° | 126.8° |
| C4 | C6 | H2 | H3 | 120.0° | 120.0° |
| C4 | C6 | H2 | H4 | 120.0° | 120.0° |
| C4 | C6 | H3 | H4 | 120.0° | 120.0° |
| C6 | C4 | C7 | H5 | 120.5° | 120.5° |
| C6 | C4 | C7 | H6 | 121.8° | 121.8° |
| C6 | C4 | C3 | H11 | 134.3° | 134.3° |
| C6 | C4 | C3 | H12 | 107.3° | 107.3° |
| H1 | C4 | C6 | H2 | 64.0° | 64.0° |
| H1 | C4 | C6 | H3 | 56.0° | 56.0° |
| H1 | C4 | C6 | H4 | 176.0° | 176.0° |
| H1 | C4 | C7 | H5 | 119.3° | 119.3° |
| H1 | C4 | C7 | H6 | 1.6° | 1.7° |
| H1 | C4 | C3 | H11 | 109.4° | 109.5° |
| H1 | C4 | C3 | H12 | 8.9° | 8.9° |
| H2 | C6 | H3 | H4 | 120.0° | 120.0° |
| H5 | C7 | C8 | H7 | 169.3° | 169.3° |
| H5 | C7 | C8 | H8 | 72.3° | 72.3° |
| H6 | C7 | C8 | H7 | 73.1° | 73.1° |
| H6 | C7 | C8 | H8 | 45.3° | 45.3° |
| H7 | C8 | C9 | H20 | 6.0° | 6.0° |
| H8 | C8 | C9 | H20 | 112.4° | 112.4° |
| H9 | C10 | C9 | H20 | 35.2° | 35.2° |
| H9 | C10 | C11 | H21 | 58.5° | 58.5° |
| H9 | C10 | C11 | H22 | 178.5° | 178.5° |
| H9 | C10 | C11 | H23 | 61.5° | 61.5° |
| H9 | C10 | C12 | H24 | 59.1° | 59.1° |
| H9 | C10 | C12 | H25 | 60.9° | 60.9° |
| H9 | C10 | C12 | H26 | 179.1° | 179.1° |
| H10 | C13 | C14 | H19 | 162.8° | 162.8° |
| H10 | C13 | C9 | H20 | 50.0° | 50.0° |
| H11 | C3 | C2 | H13 | 136.4° | 136.5° |
| H11 | C3 | C2 | H14 | 102.1° | 102.1° |
| H12 | C3 | C2 | H13 | 18.1° | 18.1° |
| H12 | C3 | C2 | H14 | 139.6° | 139.6° |
| H13 | C2 | C1 | H15 | 20.5° | 20.6° |
| H14 | C2 | C1 | H15 | 142.0° | 142.0° |
| H16 | C16 | H17 | H18 | 120.0° | 120.0° |
| H21 | C11 | H22 | H23 | 120.0° | 120.0° |
| H24 | C12 | H25 | H26 | 120.0° | 120.0° |
