4M5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C15 | C14 | sing | 1.51Å | 1.55Å | |
| O23 | C17 | doub | 1.21Å | 1.21Å | |
| C17 | C18 | sing | 1.51Å | 1.49Å | |
| C14 | C13 | doub | 1.31Å | 1.35Å | |
| C19 | C18 | sing | 1.51Å | 1.51Å | |
| C19 | C20 | doub | 1.31Å | 1.34Å | |
| O24 | C1 | doub | 1.21Å | 1.26Å | |
| O25 | C1 | sing | 1.34Å | 1.25Å | |
| C1 | C2 | sing | 1.51Å | 1.54Å | |
| C13 | C12 | sing | 1.51Å | 1.53Å | |
| C20 | C21 | sing | 1.51Å | 1.51Å | |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C3 | C4 | sing | 1.51Å | 1.53Å | |
| C9 | C8 | sing | 1.51Å | 1.52Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | doub | 1.31Å | 1.35Å | |
| C11 | C10 | doub | 1.31Å | 1.34Å | |
| C21 | C22 | sing | 1.53Å | 1.51Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C8 | C7 | doub | 1.31Å | 1.35Å | |
| C18 | H1 | sing | 1.09Å | 1.10Å | |
| C18 | H2 | sing | 1.09Å | 1.10Å | |
| C19 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.08Å | 1.08Å | |
| C10 | H19 | sing | 1.08Å | 1.08Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å | |
| C8 | H22 | sing | 1.08Å | 1.08Å | |
| C7 | H23 | sing | 1.08Å | 1.08Å | |
| C6 | H24 | sing | 1.09Å | 1.10Å | |
| C6 | H25 | sing | 1.09Å | 1.10Å | |
| C5 | H26 | sing | 1.08Å | 1.08Å | |
| C4 | H27 | sing | 1.08Å | 1.08Å | |
| C3 | H28 | sing | 1.09Å | 1.10Å | |
| C3 | H29 | sing | 1.09Å | 1.10Å | |
| C2 | H30 | sing | 1.09Å | 1.10Å | |
| C2 | H31 | sing | 1.09Å | 1.10Å | |
| O25 | H32 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C16 | C17 | 117.8° | 109.4° |
| C16 | C15 | C14 | 112.4° | 109.5° |
| C15 | C16 | H10 | 107.3° | 109.4° |
| C15 | C16 | H11 | 107.3° | 109.5° |
| C16 | C15 | H12 | 108.7° | 109.5° |
| C16 | C15 | H13 | 108.7° | 109.5° |
| C16 | C17 | O23 | 121.5° | 120.0° |
| C16 | C17 | C18 | 119.5° | 120.0° |
| C17 | C16 | H10 | 107.4° | 109.4° |
| C17 | C16 | H11 | 107.3° | 109.5° |
| C15 | C14 | C13 | 129.1° | 120.1° |
| C14 | C15 | H12 | 108.7° | 109.5° |
| C14 | C15 | H13 | 108.7° | 109.5° |
| C15 | C14 | H14 | 115.5° | 119.9° |
| O23 | C17 | C18 | 119.0° | 120.1° |
| C17 | C18 | C19 | 106.0° | 109.4° |
| C17 | C18 | H1 | 110.4° | 109.5° |
| C17 | C18 | H2 | 110.3° | 109.5° |
| C14 | C13 | C12 | 128.5° | 119.9° |
| C13 | C14 | H14 | 115.4° | 120.0° |
| C14 | C13 | H15 | 115.7° | 120.1° |
| C18 | C19 | C20 | 122.4° | 120.0° |
| C19 | C18 | H1 | 110.3° | 109.4° |
| C19 | C18 | H2 | 110.3° | 109.5° |
| C18 | C19 | H3 | 118.8° | 120.0° |
| C19 | C20 | C21 | 122.3° | 120.0° |
| C20 | C19 | H3 | 118.8° | 120.1° |
| C19 | C20 | H4 | 118.8° | 120.0° |
| O24 | C1 | O25 | 119.7° | 120.1° |
| O24 | C1 | C2 | 120.3° | 120.0° |
| O25 | C1 | C2 | 120.0° | 120.0° |
| C1 | O25 | H32 | 109.5° | 117.0° |
| C1 | C2 | C3 | 113.6° | 109.5° |
| C1 | C2 | H30 | 108.4° | 109.4° |
| C1 | C2 | H31 | 108.4° | 109.5° |
| C13 | C12 | C11 | 107.2° | 109.5° |
| C12 | C13 | H15 | 115.7° | 120.0° |
| C13 | C12 | H16 | 110.0° | 109.5° |
| C13 | C12 | H17 | 110.0° | 109.5° |
| C20 | C21 | C22 | 109.1° | 109.5° |
| C21 | C20 | H4 | 118.9° | 120.0° |
| C20 | C21 | H5 | 109.6° | 109.4° |
| C20 | C21 | H6 | 109.6° | 109.5° |
| C12 | C11 | C10 | 126.9° | 120.0° |
| C11 | C12 | H16 | 110.0° | 109.4° |
| C11 | C12 | H17 | 110.1° | 109.5° |
| C12 | C11 | H18 | 116.6° | 120.0° |
| C2 | C3 | C4 | 113.5° | 109.5° |
| C2 | C3 | H28 | 108.5° | 109.4° |
| C2 | C3 | H29 | 108.5° | 109.4° |
| C3 | C2 | H30 | 108.4° | 109.5° |
| C3 | C2 | H31 | 108.4° | 109.5° |
| C3 | C4 | C5 | 123.9° | 120.0° |
| C3 | C4 | H27 | 118.1° | 120.0° |
| C4 | C3 | H28 | 108.5° | 109.5° |
| C4 | C3 | H29 | 108.4° | 109.5° |
| C8 | C9 | C10 | 109.0° | 109.5° |
| C9 | C8 | C7 | 124.9° | 120.0° |
| C8 | C9 | H20 | 109.6° | 109.5° |
| C8 | C9 | H21 | 109.6° | 109.4° |
| C9 | C8 | H22 | 117.5° | 120.0° |
| C9 | C10 | C11 | 126.9° | 120.0° |
| C9 | C10 | H19 | 116.6° | 120.0° |
| C10 | C9 | H20 | 109.6° | 109.5° |
| C10 | C9 | H21 | 109.6° | 109.5° |
| C4 | C5 | C6 | 123.0° | 120.0° |
| C4 | C5 | H26 | 118.5° | 120.0° |
| C5 | C4 | H27 | 118.1° | 120.0° |
| C10 | C11 | H18 | 116.6° | 120.0° |
| C11 | C10 | H19 | 116.6° | 120.0° |
| C22 | C21 | H5 | 109.6° | 109.5° |
| C22 | C21 | H6 | 109.5° | 109.5° |
| C21 | C22 | H7 | 109.5° | 109.5° |
| C21 | C22 | H8 | 109.5° | 109.5° |
| C21 | C22 | H9 | 109.5° | 109.5° |
| C5 | C6 | C7 | 111.7° | 109.4° |
| C5 | C6 | H24 | 108.9° | 109.5° |
| C5 | C6 | H25 | 108.9° | 109.4° |
| C6 | C5 | H26 | 118.5° | 120.0° |
| C6 | C7 | C8 | 123.8° | 120.0° |
| C6 | C7 | H23 | 118.1° | 120.0° |
| C7 | C6 | H24 | 108.9° | 109.5° |
| C7 | C6 | H25 | 108.9° | 109.4° |
| C7 | C8 | H22 | 117.6° | 120.0° |
| C8 | C7 | H23 | 118.1° | 120.0° |
| H1 | C18 | H2 | 109.4° | 109.5° |
| H5 | C21 | H6 | 109.5° | 109.5° |
| H7 | C22 | H8 | 109.5° | 109.5° |
| H7 | C22 | H9 | 109.4° | 109.5° |
| H8 | C22 | H9 | 109.5° | 109.5° |
| H10 | C16 | H11 | 109.5° | 109.5° |
| H12 | C15 | H13 | 109.5° | 109.5° |
| H16 | C12 | H17 | 109.5° | 109.5° |
| H20 | C9 | H21 | 109.5° | 109.4° |
| H24 | C6 | H25 | 109.5° | 109.5° |
| H28 | C3 | H29 | 109.5° | 109.5° |
| H30 | C2 | H31 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | C17 | H10 | 121.2° | 119.9° |
| C15 | C16 | C17 | H11 | 121.2° | 120.0° |
| C16 | C15 | C14 | H12 | 120.4° | 120.0° |
| C16 | C15 | C14 | H13 | 120.4° | 120.0° |
| C15 | C16 | C17 | O23 | 91.2° | 0.1° |
| C15 | C16 | C17 | C18 | 90.5° | 179.7° |
| C16 | C15 | C14 | C13 | 100.9° | 127.8° |
| C15 | C16 | H10 | H11 | 116.2° | 120.0° |
| C16 | C15 | H12 | H13 | 118.7° | 120.0° |
| C16 | C15 | C14 | H14 | 79.1° | 52.2° |
| C17 | C16 | C15 | C14 | 10.3° | 180.0° |
| C16 | C17 | O23 | C18 | 178.2° | 179.7° |
| C16 | C17 | C18 | C19 | 93.9° | 179.7° |
| C16 | C17 | C18 | H1 | 146.6° | 59.7° |
| C16 | C17 | C18 | H2 | 25.5° | 60.3° |
| C17 | C16 | H10 | H11 | 116.2° | 120.0° |
| C17 | C16 | C15 | H12 | 110.1° | 60.0° |
| C17 | C16 | C15 | H13 | 130.7° | 60.0° |
| C15 | C14 | C13 | H14 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.8° | 7.1° |
| C14 | C15 | C16 | H10 | 110.9° | 60.1° |
| C14 | C15 | C16 | H11 | 131.5° | 60.0° |
| C14 | C15 | H12 | H13 | 118.7° | 120.0° |
| C15 | C14 | C13 | H15 | 179.2° | 172.8° |
| O23 | C17 | C18 | C19 | 84.3° | 0.0° |
| O23 | C17 | C18 | H1 | 35.2° | 119.9° |
| O23 | C17 | C18 | H2 | 156.2° | 120.0° |
| O23 | C17 | C16 | H10 | 147.6° | 120.0° |
| O23 | C17 | C16 | H11 | 29.9° | 120.0° |
| C17 | C18 | C19 | H1 | 119.5° | 120.0° |
| C17 | C18 | C19 | H2 | 119.5° | 120.0° |
| C17 | C18 | C19 | C20 | 132.8° | 127.8° |
| C17 | C18 | H1 | H2 | 121.6° | 120.0° |
| C17 | C18 | C19 | H3 | 47.2° | 52.2° |
| C18 | C17 | C16 | H10 | 30.6° | 60.3° |
| C18 | C17 | C16 | H11 | 148.3° | 59.7° |
| C14 | C13 | C12 | H15 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 178.1° | 126.6° |
| C13 | C14 | C15 | H12 | 138.7° | 7.8° |
| C13 | C14 | C15 | H13 | 19.6° | 112.2° |
| C14 | C13 | C12 | H16 | 58.5° | 113.5° |
| C14 | C13 | C12 | H17 | 62.2° | 6.6° |
| C18 | C19 | C20 | H3 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.0° | 7.1° |
| C19 | C18 | H1 | H2 | 121.6° | 120.0° |
| C18 | C19 | C20 | H4 | 180.0° | 172.9° |
| C19 | C20 | C21 | H4 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 153.1° | 126.5° |
| C20 | C19 | C18 | H1 | 13.4° | 7.8° |
| C20 | C19 | C18 | H2 | 107.7° | 112.2° |
| C19 | C20 | C21 | H5 | 33.2° | 113.5° |
| C19 | C20 | C21 | H6 | 87.0° | 6.5° |
| O24 | C1 | O25 | C2 | 179.2° | 180.0° |
| O24 | C1 | C2 | C3 | 133.5° | 0.0° |
| O24 | C1 | C2 | H30 | 105.9° | 120.0° |
| O24 | C1 | C2 | H31 | 12.9° | 120.0° |
| O24 | C1 | O25 | H32 | 0.0° | 0.0° |
| O25 | C1 | C2 | C3 | 47.3° | 180.0° |
| O25 | C1 | C2 | H30 | 73.3° | 60.0° |
| O25 | C1 | C2 | H31 | 167.9° | 60.0° |
| C1 | C2 | C3 | H30 | 120.6° | 120.0° |
| C1 | C2 | C3 | H31 | 120.6° | 120.0° |
| C1 | C2 | C3 | C4 | 152.9° | 180.0° |
| C1 | C2 | C3 | H28 | 32.3° | 60.0° |
| C1 | C2 | C3 | H29 | 86.5° | 60.0° |
| C1 | C2 | H30 | H31 | 118.1° | 120.0° |
| C2 | C1 | O25 | H32 | 179.1° | 180.0° |
| C13 | C12 | C11 | H16 | 119.6° | 120.0° |
| C13 | C12 | C11 | H17 | 119.7° | 120.1° |
| C13 | C12 | C11 | C10 | 165.7° | 127.0° |
| C12 | C13 | C14 | H14 | 179.2° | 172.9° |
| C13 | C12 | H16 | H17 | 121.0° | 120.1° |
| C13 | C12 | C11 | H18 | 14.3° | 53.0° |
| C20 | C21 | C22 | H5 | 119.9° | 120.0° |
| C20 | C21 | C22 | H6 | 119.9° | 120.0° |
| C21 | C20 | C19 | H3 | 180.0° | 172.8° |
| C20 | C21 | H5 | H6 | 120.2° | 120.0° |
| C20 | C21 | C22 | H7 | 180.0° | 180.0° |
| C20 | C21 | C22 | H8 | 60.0° | 60.0° |
| C20 | C21 | C22 | H9 | 60.0° | 60.0° |
| C12 | C11 | C10 | C9 | 0.5° | 7.6° |
| C12 | C11 | C10 | H18 | 180.0° | 180.0° |
| C11 | C12 | C13 | H15 | 1.8° | 53.5° |
| C11 | C12 | H16 | H17 | 121.1° | 120.0° |
| C12 | C11 | C10 | H19 | 179.5° | 172.4° |
| C2 | C3 | C4 | H28 | 120.6° | 120.0° |
| C2 | C3 | C4 | H29 | 120.6° | 120.0° |
| C2 | C3 | C4 | C5 | 153.8° | 119.6° |
| C2 | C3 | C4 | H27 | 26.2° | 60.3° |
| C2 | C3 | H28 | H29 | 118.2° | 120.0° |
| C3 | C2 | H30 | H31 | 118.1° | 120.0° |
| C3 | C4 | C5 | H27 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 7.9° |
| C3 | C4 | C5 | H26 | 179.9° | 172.0° |
| C4 | C3 | H28 | H29 | 118.2° | 120.0° |
| C4 | C3 | C2 | H30 | 86.5° | 60.0° |
| C4 | C3 | C2 | H31 | 32.3° | 60.0° |
| C8 | C9 | C10 | H20 | 119.9° | 120.0° |
| C8 | C9 | C10 | H21 | 119.9° | 120.0° |
| C8 | C9 | C10 | C11 | 135.2° | 127.0° |
| C9 | C8 | C7 | C6 | 0.7° | 7.1° |
| C9 | C8 | C7 | H22 | 180.0° | 180.0° |
| C8 | C9 | C10 | H19 | 44.8° | 53.0° |
| C8 | C9 | H20 | H21 | 120.2° | 119.9° |
| C9 | C8 | C7 | H23 | 179.3° | 172.8° |
| C9 | C10 | C11 | H19 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 124.5° | 126.6° |
| C9 | C10 | C11 | H18 | 179.5° | 172.4° |
| C10 | C9 | H20 | H21 | 120.2° | 120.0° |
| C10 | C9 | C8 | H22 | 55.5° | 53.5° |
| C4 | C5 | C6 | H26 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 180.0° | 123.5° |
| C4 | C5 | C6 | H24 | 59.6° | 3.5° |
| C4 | C5 | C6 | H25 | 59.7° | 116.6° |
| C5 | C4 | C3 | H28 | 85.6° | 120.4° |
| C5 | C4 | C3 | H29 | 33.2° | 0.3° |
| C10 | C11 | C12 | H16 | 46.1° | 7.0° |
| C10 | C11 | C12 | H17 | 74.6° | 113.0° |
| C11 | C10 | C9 | H20 | 15.3° | 113.0° |
| C11 | C10 | C9 | H21 | 104.8° | 7.0° |
| C22 | C21 | C20 | H4 | 26.9° | 53.4° |
| C22 | C21 | H5 | H6 | 120.2° | 120.0° |
| C21 | C22 | H7 | H8 | 120.0° | 120.0° |
| C21 | C22 | H7 | H9 | 120.0° | 120.0° |
| C21 | C22 | H8 | H9 | 120.0° | 120.0° |
| C5 | C6 | C7 | H24 | 120.3° | 120.0° |
| C5 | C6 | C7 | H25 | 120.3° | 119.9° |
| C5 | C6 | C7 | C8 | 168.0° | 127.8° |
| C5 | C6 | C7 | H23 | 12.0° | 52.3° |
| C5 | C6 | H24 | H25 | 119.0° | 120.0° |
| C6 | C5 | C4 | H27 | 179.9° | 172.0° |
| C6 | C7 | C8 | H23 | 180.0° | 179.9° |
| C6 | C7 | C8 | H22 | 179.3° | 172.9° |
| C7 | C6 | H24 | H25 | 119.0° | 120.0° |
| C7 | C6 | C5 | H26 | 0.0° | 56.5° |
| C7 | C8 | C9 | H20 | 115.6° | 6.5° |
| C7 | C8 | C9 | H21 | 4.6° | 113.4° |
| C8 | C7 | C6 | H24 | 47.6° | 112.1° |
| C8 | C7 | C6 | H25 | 71.7° | 7.9° |
| H1 | C18 | C19 | H3 | 166.6° | 172.3° |
| H2 | C18 | C19 | H3 | 72.3° | 67.8° |
| H3 | C19 | C20 | H4 | 0.0° | 7.1° |
| H4 | C20 | C21 | H5 | 146.8° | 66.6° |
| H4 | C20 | C21 | H6 | 93.0° | 173.4° |
| H5 | C21 | C22 | H7 | 60.1° | 60.0° |
| H5 | C21 | C22 | H8 | 179.9° | 180.0° |
| H5 | C21 | C22 | H9 | 59.9° | 60.0° |
| H6 | C21 | C22 | H7 | 60.1° | 60.0° |
| H6 | C21 | C22 | H8 | 59.9° | 60.0° |
| H6 | C21 | C22 | H9 | 180.0° | 180.0° |
| H7 | C22 | H8 | H9 | 119.9° | 120.0° |
| H10 | C16 | C15 | H12 | 128.7° | 180.0° |
| H10 | C16 | C15 | H13 | 9.5° | 60.0° |
| H11 | C16 | C15 | H12 | 11.0° | 60.0° |
| H11 | C16 | C15 | H13 | 108.1° | 180.0° |
| H12 | C15 | C14 | H14 | 41.3° | 172.2° |
| H13 | C15 | C14 | H14 | 160.5° | 67.8° |
| H14 | C14 | C13 | H15 | 0.9° | 7.2° |
| H15 | C13 | C12 | H16 | 121.5° | 66.4° |
| H15 | C13 | C12 | H17 | 117.8° | 173.5° |
| H16 | C12 | C11 | H18 | 133.9° | 173.0° |
| H17 | C12 | C11 | H18 | 105.3° | 67.0° |
| H18 | C11 | C10 | H19 | 0.6° | 7.6° |
| H19 | C10 | C9 | H20 | 164.7° | 67.0° |
| H19 | C10 | C9 | H21 | 75.2° | 173.0° |
| H20 | C9 | C8 | H22 | 64.4° | 173.5° |
| H21 | C9 | C8 | H22 | 175.5° | 66.5° |
| H22 | C8 | C7 | H23 | 0.7° | 7.2° |
| H23 | C7 | C6 | H24 | 132.3° | 67.8° |
| H23 | C7 | C6 | H25 | 108.3° | 172.2° |
| H24 | C6 | C5 | H26 | 120.3° | 176.5° |
| H25 | C6 | C5 | H26 | 120.3° | 63.5° |
| H26 | C5 | C4 | H27 | 0.1° | 8.1° |
| H27 | C4 | C3 | H28 | 94.4° | 59.7° |
| H27 | C4 | C3 | H29 | 146.8° | 179.8° |
| H28 | C3 | C2 | H30 | 152.9° | 180.0° |
| H28 | C3 | C2 | H31 | 88.3° | 60.0° |
| H29 | C3 | C2 | H30 | 34.1° | 60.0° |
| H29 | C3 | C2 | H31 | 152.9° | 180.0° |
