7MS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | doub | 1.31Å | 1.38Å | |
| C16 | C17 | sing | 1.51Å | 1.49Å | |
| C15 | C14 | sing | 1.51Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.49Å | |
| C14 | C13 | sing | 1.51Å | 1.51Å | |
| C18 | C19 | sing | 1.53Å | 1.54Å | |
| O3 | C20 | doub | 1.21Å | 1.26Å | |
| C13 | C12 | doub | 1.31Å | 1.41Å | |
| C19 | C20 | sing | 1.51Å | 1.50Å | |
| C20 | O4 | sing | 1.34Å | 1.26Å | |
| C12 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | C10 | sing | 1.51Å | 1.54Å | |
| C10 | C9 | doub | 1.31Å | 1.40Å | |
| C7 | C8 | sing | 1.51Å | 1.54Å | |
| C7 | C6 | doub | 1.31Å | 1.40Å | |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | sing | 1.53Å | 1.55Å | |
| C4 | O2 | sing | 1.43Å | 1.40Å | |
| C3 | C2 | sing | 1.53Å | 1.50Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| 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 | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| C7 | H13 | sing | 1.08Å | 1.08Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.08Å | 1.08Å | |
| C10 | H18 | sing | 1.08Å | 1.08Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.08Å | 1.08Å | |
| C13 | H23 | sing | 1.08Å | 1.08Å | |
| O4 | H25 | sing | 0.97Å | 0.95Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| C19 | H27 | sing | 1.09Å | 1.10Å | |
| C18 | H28 | sing | 1.09Å | 1.10Å | |
| C18 | H29 | sing | 1.09Å | 1.10Å | |
| C17 | H30 | sing | 1.09Å | 1.10Å | |
| C17 | H31 | sing | 1.09Å | 1.10Å | |
| C16 | H32 | sing | 1.08Å | 1.08Å | |
| C15 | H33 | sing | 1.08Å | 1.08Å | |
| C14 | H34 | sing | 1.09Å | 1.10Å | |
| C14 | H35 | sing | 1.09Å | 1.10Å | |
| O2 | H36 | sing | 0.97Å | 0.95Å | |
| C3 | O1 | sing | 1.43Å | 1.41Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C16 | C17 | 119.1° | 120.0° |
| C16 | C15 | C14 | 119.4° | 120.0° |
| C15 | C16 | H32 | 120.5° | 120.0° |
| C16 | C15 | H33 | 120.3° | 120.0° |
| C16 | C17 | C18 | 109.2° | 109.5° |
| C16 | C17 | H30 | 109.6° | 109.4° |
| C16 | C17 | H31 | 109.6° | 109.5° |
| C17 | C16 | H32 | 120.4° | 120.0° |
| C15 | C14 | C13 | 108.4° | 109.5° |
| C14 | C15 | H33 | 120.3° | 120.0° |
| C15 | C14 | H34 | 109.7° | 109.5° |
| C15 | C14 | H35 | 109.7° | 109.5° |
| C17 | C18 | C19 | 117.8° | 109.5° |
| C17 | C18 | H28 | 107.3° | 109.4° |
| C17 | C18 | H29 | 107.3° | 109.5° |
| C18 | C17 | H30 | 109.6° | 109.4° |
| C18 | C17 | H31 | 109.6° | 109.5° |
| C14 | C13 | C12 | 121.8° | 120.1° |
| C14 | C13 | H23 | 119.1° | 120.0° |
| C13 | C14 | H34 | 109.7° | 109.4° |
| C13 | C14 | H35 | 109.7° | 109.4° |
| C18 | C19 | C20 | 118.4° | 109.4° |
| C18 | C19 | H26 | 107.2° | 109.5° |
| C18 | C19 | H27 | 107.2° | 109.5° |
| C19 | C18 | H28 | 107.4° | 109.5° |
| C19 | C18 | H29 | 107.4° | 109.5° |
| O3 | C20 | C19 | 119.8° | 120.0° |
| O3 | C20 | O4 | 119.8° | 120.0° |
| C13 | C12 | C11 | 124.1° | 120.0° |
| C13 | C12 | H21 | 117.9° | 120.0° |
| C12 | C13 | H23 | 119.1° | 120.0° |
| C19 | C20 | O4 | 120.5° | 120.0° |
| C20 | C19 | H26 | 107.2° | 109.5° |
| C20 | C19 | H27 | 107.2° | 109.5° |
| C20 | O4 | H25 | 109.5° | 117.0° |
| C12 | C11 | C10 | 107.0° | 109.4° |
| C12 | C11 | H19 | 110.1° | 109.5° |
| C12 | C11 | H20 | 110.1° | 109.5° |
| C11 | C12 | H21 | 117.9° | 120.0° |
| C11 | C10 | C9 | 120.4° | 120.0° |
| C11 | C10 | H18 | 119.8° | 120.0° |
| C10 | C11 | H19 | 110.1° | 109.5° |
| C10 | C11 | H20 | 110.1° | 109.5° |
| C10 | C9 | C8 | 117.9° | 120.0° |
| C10 | C9 | H17 | 121.1° | 120.0° |
| C9 | C10 | H18 | 119.8° | 120.0° |
| C8 | C7 | C6 | 118.7° | 120.0° |
| C7 | C8 | C9 | 109.7° | 109.5° |
| C8 | C7 | H13 | 120.6° | 119.9° |
| C7 | C8 | H15 | 109.4° | 109.5° |
| C7 | C8 | H16 | 109.4° | 109.5° |
| C7 | C6 | C5 | 118.9° | 120.0° |
| C7 | C6 | H11 | 120.5° | 119.9° |
| C6 | C7 | H13 | 120.7° | 120.1° |
| C9 | C8 | H15 | 109.4° | 109.4° |
| C9 | C8 | H16 | 109.4° | 109.4° |
| C8 | C9 | H17 | 121.0° | 120.0° |
| C6 | C5 | C4 | 111.2° | 109.5° |
| C6 | C5 | H9 | 109.0° | 109.5° |
| C6 | C5 | H10 | 109.0° | 109.5° |
| C5 | C6 | H11 | 120.6° | 120.0° |
| C5 | C4 | C3 | 114.0° | 109.5° |
| C5 | C4 | O2 | 110.9° | 109.5° |
| C5 | C4 | H8 | 107.8° | 109.5° |
| C4 | C5 | H9 | 109.0° | 109.4° |
| C4 | C5 | H10 | 109.1° | 109.5° |
| C3 | C4 | O2 | 107.4° | 109.5° |
| C4 | C3 | C2 | 113.0° | 109.5° |
| C4 | C3 | H6 | 106.1° | 109.4° |
| C3 | C4 | H8 | 107.4° | 109.5° |
| C4 | C3 | O1 | 112.2° | 109.5° |
| O2 | C4 | H8 | 109.3° | 109.5° |
| C4 | O2 | H36 | 109.5° | 114.0° |
| C3 | C2 | C1 | 117.6° | 109.5° |
| C3 | C2 | H4 | 107.4° | 109.5° |
| C3 | C2 | H5 | 107.4° | 109.5° |
| C2 | C3 | H6 | 106.6° | 109.5° |
| C2 | C3 | O1 | 110.9° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C1 | C2 | H4 | 107.4° | 109.5° |
| C1 | C2 | H5 | 107.4° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H6 | C3 | O1 | 107.7° | 109.5° |
| H9 | C5 | H10 | 109.5° | 109.5° |
| H15 | C8 | H16 | 109.5° | 109.5° |
| H19 | C11 | H20 | 109.5° | 109.5° |
| H26 | C19 | H27 | 109.5° | 109.5° |
| H28 | C18 | H29 | 109.5° | 109.4° |
| H30 | C17 | H31 | 109.4° | 109.5° |
| H34 | C14 | H35 | 109.5° | 109.5° |
| C3 | O1 | H7 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | C17 | H32 | 180.0° | 180.0° |
| C16 | C15 | C14 | H33 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 104.7° | 126.4° |
| C16 | C15 | C14 | C13 | 111.5° | 127.7° |
| C15 | C16 | C17 | H30 | 15.3° | 6.4° |
| C15 | C16 | C17 | H31 | 135.3° | 113.6° |
| C16 | C15 | C14 | H34 | 128.7° | 7.7° |
| C16 | C15 | C14 | H35 | 8.3° | 112.4° |
| C17 | C16 | C15 | C14 | 8.2° | 7.3° |
| C16 | C17 | C18 | H30 | 120.0° | 120.0° |
| C16 | C17 | C18 | H31 | 120.0° | 120.1° |
| C16 | C17 | C18 | C19 | 78.5° | 180.0° |
| C16 | C17 | C18 | H28 | 160.3° | 60.0° |
| C16 | C17 | C18 | H29 | 42.7° | 59.9° |
| C16 | C17 | H30 | H31 | 120.1° | 120.0° |
| C17 | C16 | C15 | H33 | 171.8° | 172.7° |
| C15 | C14 | C13 | H34 | 119.8° | 120.0° |
| C15 | C14 | C13 | H35 | 119.8° | 120.0° |
| C15 | C14 | C13 | C12 | 154.1° | 126.8° |
| C15 | C14 | C13 | H23 | 25.9° | 53.2° |
| C14 | C15 | C16 | H32 | 171.8° | 172.7° |
| C15 | C14 | H34 | H35 | 120.5° | 120.1° |
| C17 | C18 | C19 | H28 | 121.2° | 120.0° |
| C17 | C18 | C19 | H29 | 121.2° | 120.0° |
| C17 | C18 | C19 | C20 | 137.4° | 180.0° |
| C17 | C18 | C19 | H26 | 16.2° | 60.0° |
| C17 | C18 | C19 | H27 | 101.3° | 60.0° |
| C17 | C18 | H28 | H29 | 116.2° | 119.9° |
| C18 | C17 | H30 | H31 | 120.1° | 120.0° |
| C18 | C17 | C16 | H32 | 75.3° | 53.6° |
| C14 | C13 | C12 | H23 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 59.5° | 7.8° |
| C14 | C13 | C12 | H21 | 120.5° | 172.1° |
| C13 | C14 | C15 | H33 | 68.5° | 52.4° |
| C13 | C14 | H34 | H35 | 120.5° | 119.9° |
| C18 | C19 | C20 | O3 | 6.3° | 0.0° |
| C18 | C19 | C20 | H26 | 121.3° | 120.0° |
| C18 | C19 | C20 | H27 | 121.3° | 120.0° |
| C18 | C19 | C20 | O4 | 173.8° | 180.0° |
| C18 | C19 | H26 | H27 | 116.0° | 120.0° |
| C19 | C18 | H28 | H29 | 116.2° | 120.0° |
| C19 | C18 | C17 | H30 | 41.5° | 60.0° |
| C19 | C18 | C17 | H31 | 161.6° | 59.9° |
| O3 | C20 | C19 | O4 | 179.9° | 180.0° |
| O3 | C20 | O4 | H25 | 0.0° | 0.0° |
| O3 | C20 | C19 | H26 | 115.0° | 120.0° |
| O3 | C20 | C19 | H27 | 127.5° | 120.0° |
| C13 | C12 | C11 | H21 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 171.6° | 126.8° |
| C13 | C12 | C11 | H19 | 68.8° | 6.8° |
| C13 | C12 | C11 | H20 | 51.9° | 113.2° |
| C12 | C13 | C14 | H34 | 34.3° | 113.2° |
| C12 | C13 | C14 | H35 | 86.1° | 6.8° |
| C19 | C20 | O4 | H25 | 179.9° | 180.0° |
| C20 | C19 | H26 | H27 | 116.0° | 120.0° |
| C20 | C19 | C18 | H28 | 101.4° | 60.0° |
| C20 | C19 | C18 | H29 | 16.2° | 60.0° |
| O4 | C20 | C19 | H26 | 64.9° | 60.0° |
| O4 | C20 | C19 | H27 | 52.6° | 60.0° |
| C12 | C11 | C10 | H19 | 119.6° | 119.9° |
| C12 | C11 | C10 | H20 | 119.6° | 120.0° |
| C12 | C11 | C10 | C9 | 165.8° | 126.4° |
| C12 | C11 | C10 | H18 | 14.2° | 53.6° |
| C12 | C11 | H19 | H20 | 121.1° | 120.0° |
| C11 | C12 | C13 | H23 | 120.5° | 172.2° |
| C11 | C10 | C9 | H18 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 4.2° | 7.3° |
| C11 | C10 | C9 | H17 | 175.8° | 172.7° |
| C10 | C11 | H19 | H20 | 121.1° | 120.1° |
| C10 | C11 | C12 | H21 | 8.4° | 53.3° |
| C10 | C9 | C8 | C7 | 128.8° | 127.6° |
| C10 | C9 | C8 | H17 | 180.0° | 179.9° |
| C10 | C9 | C8 | H15 | 111.2° | 7.5° |
| C10 | C9 | C8 | H16 | 8.8° | 112.4° |
| C9 | C10 | C11 | H19 | 46.2° | 113.7° |
| C9 | C10 | C11 | H20 | 74.6° | 6.4° |
| C8 | C7 | C6 | H13 | 180.0° | 180.0° |
| C7 | C8 | C9 | H15 | 120.0° | 120.1° |
| C7 | C8 | C9 | H16 | 120.0° | 120.0° |
| C8 | C7 | C6 | C5 | 25.4° | 7.3° |
| C8 | C7 | C6 | H11 | 154.6° | 172.7° |
| C7 | C8 | H15 | H16 | 119.9° | 120.0° |
| C7 | C8 | C9 | H17 | 51.2° | 52.3° |
| C6 | C7 | C8 | C9 | 161.7° | 126.4° |
| C7 | C6 | C5 | H11 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 122.8° | 127.6° |
| C7 | C6 | C5 | H9 | 117.0° | 7.6° |
| C7 | C6 | C5 | H10 | 2.5° | 112.4° |
| C6 | C7 | C8 | H15 | 41.7° | 113.6° |
| C6 | C7 | C8 | H16 | 78.3° | 6.4° |
| C9 | C8 | C7 | H13 | 18.3° | 53.6° |
| C9 | C8 | H15 | H16 | 119.9° | 119.9° |
| C8 | C9 | C10 | H18 | 175.8° | 172.6° |
| C6 | C5 | C4 | H9 | 120.2° | 120.0° |
| C6 | C5 | C4 | H10 | 120.2° | 120.0° |
| C6 | C5 | C4 | C3 | 59.7° | 175.0° |
| C6 | C5 | C4 | O2 | 178.9° | 65.0° |
| C6 | C5 | C4 | H8 | 59.4° | 55.0° |
| C6 | C5 | H9 | H10 | 119.2° | 120.0° |
| C5 | C6 | C7 | H13 | 154.6° | 172.7° |
| C5 | C4 | C3 | O2 | 123.2° | 120.0° |
| C5 | C4 | C3 | H8 | 119.3° | 120.0° |
| C5 | C4 | O2 | H8 | 118.6° | 120.0° |
| C5 | C4 | C3 | C2 | 44.9° | 175.0° |
| C5 | C4 | C3 | H6 | 161.3° | 65.0° |
| C4 | C5 | H9 | H10 | 119.3° | 120.0° |
| C4 | C5 | C6 | H11 | 57.2° | 52.4° |
| C5 | C4 | O2 | H36 | 180.0° | 60.0° |
| C5 | C4 | C3 | O1 | 81.4° | 55.0° |
| C3 | C4 | O2 | H8 | 116.2° | 120.0° |
| C4 | C3 | C2 | H6 | 116.1° | 120.0° |
| C4 | C3 | C2 | O1 | 126.9° | 120.0° |
| C4 | C3 | C2 | C1 | 148.9° | 175.0° |
| C4 | C3 | C2 | H4 | 27.7° | 65.0° |
| C4 | C3 | C2 | H5 | 90.0° | 55.0° |
| C4 | C3 | H6 | O1 | 120.3° | 120.0° |
| C3 | C4 | C5 | H9 | 180.0° | 55.0° |
| C3 | C4 | C5 | H10 | 60.5° | 65.0° |
| C3 | C4 | O2 | H36 | 54.8° | 60.0° |
| C4 | C3 | O1 | H7 | 180.0° | 60.0° |
| O2 | C4 | C3 | C2 | 78.3° | 55.0° |
| O2 | C4 | C3 | H6 | 38.1° | 175.0° |
| O2 | C4 | C5 | H9 | 58.7° | 175.0° |
| O2 | C4 | C5 | H10 | 60.8° | 55.0° |
| O2 | C4 | C3 | O1 | 155.4° | 65.0° |
| C3 | C2 | C1 | H4 | 121.2° | 120.0° |
| C3 | C2 | C1 | H5 | 121.2° | 120.0° |
| 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 | 116.3° | 120.0° |
| C2 | C3 | H6 | O1 | 119.1° | 120.0° |
| C2 | C3 | C4 | H8 | 164.2° | 65.0° |
| C2 | C3 | O1 | H7 | 52.6° | 60.0° |
| 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 | 116.3° | 120.0° |
| C1 | C2 | C3 | H6 | 32.8° | 55.0° |
| C1 | C2 | C3 | O1 | 84.2° | 65.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H1 | C1 | C2 | H4 | 58.8° | 60.0° |
| H1 | C1 | C2 | H5 | 58.8° | 180.0° |
| H2 | C1 | C2 | H4 | 178.8° | 180.0° |
| H2 | C1 | C2 | H5 | 61.2° | 60.0° |
| H3 | C1 | C2 | H4 | 61.2° | 60.0° |
| H3 | C1 | C2 | H5 | 178.8° | 60.0° |
| H4 | C2 | C3 | H6 | 88.4° | 175.0° |
| H4 | C2 | C3 | O1 | 154.7° | 55.0° |
| H5 | C2 | C3 | H6 | 153.9° | 64.9° |
| H5 | C2 | C3 | O1 | 37.0° | 175.0° |
| H6 | C3 | C4 | H8 | 79.3° | 55.0° |
| H6 | C3 | O1 | H7 | 63.7° | 179.9° |
| H8 | C4 | C5 | H9 | 60.9° | 65.0° |
| H8 | C4 | C5 | H10 | 179.6° | 175.0° |
| H8 | C4 | O2 | H36 | 61.3° | 180.0° |
| H8 | C4 | C3 | O1 | 38.0° | 175.0° |
| H9 | C5 | C6 | H11 | 63.0° | 172.4° |
| H10 | C5 | C6 | H11 | 177.5° | 67.6° |
| H11 | C6 | C7 | H13 | 25.4° | 7.3° |
| H13 | C7 | C8 | H15 | 138.4° | 66.4° |
| H13 | C7 | C8 | H16 | 101.7° | 173.6° |
| H15 | C8 | C9 | H17 | 68.8° | 172.4° |
| H16 | C8 | C9 | H17 | 171.2° | 67.7° |
| H17 | C9 | C10 | H18 | 4.2° | 7.3° |
| H18 | C10 | C11 | H19 | 133.8° | 66.3° |
| H18 | C10 | C11 | H20 | 105.4° | 173.6° |
| H19 | C11 | C12 | H21 | 111.2° | 173.3° |
| H20 | C11 | C12 | H21 | 128.1° | 66.7° |
| H21 | C12 | C13 | H23 | 59.5° | 7.9° |
| H23 | C13 | C14 | H34 | 145.7° | 66.8° |
| H23 | C13 | C14 | H35 | 93.9° | 173.2° |
| H26 | C19 | C18 | H28 | 137.4° | 180.0° |
| H26 | C19 | C18 | H29 | 105.0° | 60.0° |
| H27 | C19 | C18 | H28 | 19.9° | 60.0° |
| H27 | C19 | C18 | H29 | 137.5° | 180.0° |
| H28 | C18 | C17 | H30 | 79.7° | 180.0° |
| H28 | C18 | C17 | H31 | 40.4° | 60.1° |
| H29 | C18 | C17 | H30 | 162.7° | 60.0° |
| H29 | C18 | C17 | H31 | 77.3° | 180.0° |
| H30 | C17 | C16 | H32 | 164.7° | 173.6° |
| H31 | C17 | C16 | H32 | 44.7° | 66.4° |
| H32 | C16 | C15 | H33 | 8.2° | 7.3° |
| H33 | C15 | C14 | H34 | 51.3° | 172.4° |
| H33 | C15 | C14 | H35 | 171.7° | 67.6° |
