QVM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C16 | doub | 1.22Å | 1.21Å | |
| C16 | C15 | sing | 1.40Å | 1.46Å | |
| C15 | C14 | doub | 1.38Å | 1.34Å | |
| C14 | C13 | sing | 1.40Å | 1.42Å | |
| C13 | C11 | doub | 1.38Å | 1.36Å | |
| C11 | C10 | sing | 1.40Å | 1.46Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C10 | C9 | doub | 1.38Å | 1.34Å | |
| C9 | C8 | sing | 1.40Å | 1.46Å | |
| C8 | C6 | doub | 1.37Å | 1.36Å | |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| C6 | C5 | sing | 1.40Å | 1.45Å | |
| C | C1 | sing | 1.53Å | 1.54Å | |
| C5 | C4 | doub | 1.36Å | 1.34Å | |
| C4 | C3 | sing | 1.42Å | 1.50Å | |
| C1 | C3 | sing | 1.50Å | 1.55Å | |
| C1 | C21 | sing | 1.53Å | 1.58Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C3 | C17 | doub | 1.32Å | 1.35Å | |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| C17 | C19 | sing | 1.50Å | 1.51Å | |
| C17 | C18 | sing | 1.51Å | 1.51Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C20 | O1 | sing | 1.43Å | 1.44Å | |
| C16 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H14 | sing | 1.08Å | 1.08Å | |
| C4 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| O1 | H22 | sing | 0.97Å | 0.95Å | |
| C21 | H23 | sing | 1.09Å | 1.10Å | |
| C21 | H24 | sing | 1.09Å | 1.10Å | |
| C2 | H25 | sing | 1.09Å | 1.10Å | |
| C2 | H26 | sing | 1.09Å | 1.10Å | |
| C2 | H27 | sing | 1.09Å | 1.10Å | |
| C | H28 | sing | 1.09Å | 1.10Å | |
| C | H29 | sing | 1.09Å | 1.10Å | |
| C | H30 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C16 | C15 | 126.7° | 120.0° |
| O | C16 | H1 | 116.7° | 120.0° |
| C16 | C15 | C14 | 121.1° | 120.0° |
| C15 | C16 | H1 | 116.6° | 120.0° |
| C16 | C15 | H2 | 119.5° | 120.0° |
| C15 | C14 | C13 | 126.1° | 120.0° |
| C14 | C15 | H2 | 119.5° | 120.0° |
| C15 | C14 | H3 | 117.0° | 120.0° |
| C14 | C13 | C11 | 126.6° | 120.0° |
| C13 | C14 | H3 | 116.9° | 120.0° |
| C14 | C13 | H4 | 116.7° | 120.0° |
| C13 | C11 | C10 | 120.0° | 120.0° |
| C13 | C11 | C12 | 121.7° | 120.0° |
| C11 | C13 | H4 | 116.7° | 120.0° |
| C10 | C11 | C12 | 118.3° | 120.0° |
| C11 | C10 | C9 | 127.8° | 120.0° |
| C11 | C10 | H8 | 116.1° | 120.0° |
| C11 | C12 | H5 | 109.5° | 109.5° |
| C11 | C12 | H6 | 109.5° | 109.5° |
| C11 | C12 | H7 | 109.5° | 109.5° |
| C10 | C9 | C8 | 124.0° | 120.0° |
| C9 | C10 | H8 | 116.1° | 120.0° |
| C10 | C9 | H9 | 118.0° | 120.0° |
| C9 | C8 | C6 | 127.8° | 120.0° |
| C8 | C9 | H9 | 118.0° | 120.0° |
| C9 | C8 | H10 | 116.1° | 120.0° |
| C8 | C6 | C7 | 123.0° | 120.0° |
| C8 | C6 | C5 | 119.7° | 120.0° |
| C6 | C8 | H10 | 116.1° | 120.0° |
| C7 | C6 | C5 | 117.4° | 120.0° |
| C6 | C7 | H11 | 109.5° | 109.5° |
| C6 | C7 | H12 | 109.4° | 109.5° |
| C6 | C7 | H13 | 109.5° | 109.5° |
| C6 | C5 | C4 | 126.5° | 120.0° |
| C6 | C5 | H14 | 116.8° | 120.0° |
| C | C1 | C3 | 110.6° | 109.4° |
| C | C1 | C21 | 106.8° | 109.4° |
| C | C1 | C2 | 108.3° | 109.3° |
| C1 | C | H28 | 109.5° | 109.5° |
| C1 | C | H29 | 109.5° | 109.5° |
| C1 | C | H30 | 109.5° | 109.5° |
| C5 | C4 | C3 | 128.4° | 120.0° |
| C4 | C5 | H14 | 116.7° | 120.0° |
| C5 | C4 | H15 | 115.8° | 120.0° |
| C4 | C3 | C1 | 116.4° | 118.1° |
| C4 | C3 | C17 | 120.7° | 118.2° |
| C3 | C4 | H15 | 115.8° | 120.0° |
| C3 | C1 | C21 | 111.7° | 110.1° |
| C3 | C1 | C2 | 110.5° | 109.3° |
| C1 | C3 | C17 | 122.9° | 123.7° |
| C21 | C1 | C2 | 108.8° | 109.4° |
| C1 | C21 | C20 | 112.4° | 108.5° |
| C1 | C21 | H23 | 108.7° | 109.6° |
| C1 | C21 | H24 | 108.7° | 109.6° |
| C1 | C2 | H25 | 109.5° | 109.5° |
| C1 | C2 | H26 | 109.5° | 109.5° |
| C1 | C2 | H27 | 109.5° | 109.5° |
| C3 | C17 | C19 | 121.8° | 123.7° |
| C3 | C17 | C18 | 124.3° | 118.1° |
| C21 | C20 | C19 | 110.0° | 108.6° |
| C21 | C20 | O1 | 111.8° | 109.6° |
| C21 | C20 | H21 | 107.8° | 109.7° |
| C20 | C21 | H23 | 108.8° | 109.6° |
| C20 | C21 | H24 | 108.7° | 109.7° |
| C19 | C17 | C18 | 113.9° | 118.2° |
| C17 | C19 | C20 | 112.8° | 110.1° |
| C17 | C19 | H19 | 108.6° | 109.3° |
| C17 | C19 | H20 | 108.6° | 109.4° |
| C17 | C18 | H16 | 109.5° | 109.5° |
| C17 | C18 | H17 | 109.5° | 109.5° |
| C17 | C18 | H18 | 109.4° | 109.5° |
| C19 | C20 | O1 | 110.3° | 109.6° |
| C20 | C19 | H19 | 108.6° | 109.4° |
| C20 | C19 | H20 | 108.6° | 109.4° |
| C19 | C20 | H21 | 107.9° | 109.7° |
| O1 | C20 | H21 | 108.9° | 109.6° |
| C20 | O1 | H22 | 109.5° | 114.0° |
| H5 | C12 | H6 | 109.5° | 109.5° |
| H5 | C12 | H7 | 109.4° | 109.4° |
| H6 | C12 | H7 | 109.5° | 109.5° |
| H11 | C7 | H12 | 109.5° | 109.4° |
| H11 | C7 | H13 | 109.5° | 109.4° |
| H12 | C7 | H13 | 109.5° | 109.4° |
| H16 | C18 | H17 | 109.5° | 109.5° |
| H16 | C18 | H18 | 109.5° | 109.5° |
| H17 | C18 | H18 | 109.5° | 109.4° |
| H19 | C19 | H20 | 109.5° | 109.3° |
| H23 | C21 | H24 | 109.4° | 109.8° |
| H25 | C2 | H26 | 109.4° | 109.5° |
| H25 | C2 | H27 | 109.5° | 109.5° |
| H26 | C2 | H27 | 109.5° | 109.4° |
| H28 | C | H29 | 109.5° | 109.5° |
| H28 | C | H30 | 109.4° | 109.5° |
| H29 | C | H30 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C16 | C15 | H1 | 180.0° | 180.0° |
| O | C16 | C15 | C14 | 171.3° | 180.0° |
| O | C16 | C15 | H2 | 8.7° | 0.1° |
| C16 | C15 | C14 | H2 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 179.7° | 180.0° |
| C16 | C15 | C14 | H3 | 0.3° | 0.0° |
| C15 | C14 | C13 | H3 | 180.0° | 180.0° |
| C15 | C14 | C13 | C11 | 179.5° | 180.0° |
| C14 | C15 | C16 | H1 | 8.7° | 0.0° |
| C15 | C14 | C13 | H4 | 0.5° | 0.0° |
| C14 | C13 | C11 | H4 | 180.0° | 179.9° |
| C14 | C13 | C11 | C10 | 174.9° | 180.0° |
| C14 | C13 | C11 | C12 | 4.2° | 0.0° |
| C13 | C14 | C15 | H2 | 0.3° | 0.1° |
| C13 | C11 | C10 | C12 | 179.1° | 180.0° |
| C13 | C11 | C10 | C9 | 159.9° | 180.0° |
| C11 | C13 | C14 | H3 | 0.5° | 0.1° |
| C13 | C11 | C12 | H5 | 180.0° | 90.0° |
| C13 | C11 | C12 | H6 | 60.0° | 150.0° |
| C13 | C11 | C12 | H7 | 60.0° | 30.0° |
| C13 | C11 | C10 | H8 | 20.1° | 0.1° |
| C11 | C10 | C9 | H8 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 179.1° | 180.0° |
| C10 | C11 | C13 | H4 | 5.1° | 0.1° |
| C10 | C11 | C12 | H5 | 0.9° | 90.0° |
| C10 | C11 | C12 | H6 | 120.9° | 30.0° |
| C10 | C11 | C12 | H7 | 119.1° | 150.0° |
| C11 | C10 | C9 | H9 | 0.9° | 0.0° |
| C12 | C11 | C10 | C9 | 20.9° | 0.0° |
| C12 | C11 | C13 | H4 | 175.8° | 180.0° |
| C11 | C12 | H5 | H6 | 120.0° | 120.0° |
| C11 | C12 | H5 | H7 | 120.0° | 120.0° |
| C11 | C12 | H6 | H7 | 120.0° | 120.1° |
| C12 | C11 | C10 | H8 | 159.1° | 180.0° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | C6 | 178.4° | 180.0° |
| C10 | C9 | C8 | H10 | 1.6° | 0.0° |
| C9 | C8 | C6 | H10 | 180.0° | 180.0° |
| C9 | C8 | C6 | C7 | 0.4° | 0.0° |
| C9 | C8 | C6 | C5 | 179.6° | 180.0° |
| C8 | C9 | C10 | H8 | 0.9° | 0.0° |
| C8 | C6 | C7 | C5 | 179.9° | 180.0° |
| C8 | C6 | C5 | C4 | 159.6° | 180.0° |
| C6 | C8 | C9 | H9 | 1.6° | 0.0° |
| C8 | C6 | C7 | H11 | 180.0° | 90.0° |
| C8 | C6 | C7 | H12 | 60.0° | 30.0° |
| C8 | C6 | C7 | H13 | 60.0° | 150.0° |
| C8 | C6 | C5 | H14 | 20.4° | 0.0° |
| C7 | C6 | C5 | C4 | 20.3° | 0.0° |
| C7 | C6 | C8 | H10 | 179.6° | 180.0° |
| C6 | C7 | H11 | H12 | 120.0° | 120.0° |
| C6 | C7 | H11 | H13 | 120.0° | 120.1° |
| C6 | C7 | H12 | H13 | 120.0° | 120.0° |
| C7 | C6 | C5 | H14 | 159.6° | 180.0° |
| C6 | C5 | C4 | H14 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 178.6° | 179.9° |
| C5 | C6 | C8 | H10 | 0.4° | 0.0° |
| C5 | C6 | C7 | H11 | 0.1° | 90.0° |
| C5 | C6 | C7 | H12 | 120.1° | 150.0° |
| C5 | C6 | C7 | H13 | 119.9° | 30.0° |
| C6 | C5 | C4 | H15 | 1.4° | 0.1° |
| C | C1 | C3 | C4 | 47.7° | 42.6° |
| C | C1 | C3 | C21 | 118.9° | 120.2° |
| C | C1 | C3 | C2 | 119.9° | 119.6° |
| C | C1 | C21 | C2 | 116.6° | 119.6° |
| C | C1 | C3 | C17 | 134.4° | 137.4° |
| C | C1 | C21 | C20 | 160.6° | 170.0° |
| C | C1 | C21 | H23 | 40.2° | 50.4° |
| C | C1 | C21 | H24 | 78.9° | 70.2° |
| C | C1 | C2 | H25 | 180.0° | 179.6° |
| C | C1 | C2 | H26 | 60.0° | 60.3° |
| C | C1 | C2 | H27 | 60.0° | 59.6° |
| C1 | C | H28 | H29 | 120.0° | 120.0° |
| C1 | C | H28 | H30 | 120.0° | 120.0° |
| C1 | C | H29 | H30 | 120.0° | 120.0° |
| C5 | C4 | C3 | H15 | 180.0° | 180.0° |
| C5 | C4 | C3 | C1 | 134.9° | 123.3° |
| C5 | C4 | C3 | C17 | 47.1° | 56.7° |
| C4 | C3 | C1 | C17 | 177.9° | 179.9° |
| C4 | C3 | C1 | C21 | 166.6° | 162.8° |
| C4 | C3 | C1 | C2 | 72.2° | 77.0° |
| C4 | C3 | C17 | C19 | 171.5° | 179.5° |
| C4 | C3 | C17 | C18 | 7.6° | 0.4° |
| C3 | C4 | C5 | H14 | 1.4° | 0.1° |
| C3 | C1 | C21 | C2 | 122.2° | 120.2° |
| C3 | C1 | C21 | C20 | 39.5° | 49.8° |
| C1 | C3 | C17 | C19 | 10.7° | 0.4° |
| C1 | C3 | C17 | C18 | 170.3° | 179.7° |
| C1 | C3 | C4 | H15 | 45.1° | 56.7° |
| C3 | C1 | C21 | H23 | 81.0° | 69.9° |
| C3 | C1 | C21 | H24 | 160.0° | 169.6° |
| C3 | C1 | C2 | H25 | 58.7° | 60.0° |
| C3 | C1 | C2 | H26 | 178.7° | 180.0° |
| C3 | C1 | C2 | H27 | 61.3° | 60.0° |
| C3 | C1 | C | H28 | 180.0° | 56.2° |
| C3 | C1 | C | H29 | 60.0° | 176.2° |
| C3 | C1 | C | H30 | 60.0° | 63.8° |
| C21 | C1 | C3 | C17 | 15.5° | 17.1° |
| C1 | C21 | C20 | H23 | 120.4° | 119.7° |
| C1 | C21 | C20 | H24 | 120.4° | 119.8° |
| C1 | C21 | C20 | C19 | 59.0° | 68.2° |
| C1 | C21 | C20 | O1 | 178.0° | 172.0° |
| C1 | C21 | C20 | H21 | 58.4° | 51.6° |
| C1 | C21 | H23 | H24 | 118.6° | 120.5° |
| C21 | C1 | C2 | H25 | 64.3° | 60.7° |
| C21 | C1 | C2 | H26 | 55.7° | 59.4° |
| C21 | C1 | C2 | H27 | 175.7° | 179.3° |
| C21 | C1 | C | H28 | 58.2° | 176.9° |
| C21 | C1 | C | H29 | 61.8° | 63.1° |
| C21 | C1 | C | H30 | 178.2° | 56.8° |
| C2 | C1 | C3 | C17 | 105.8° | 103.0° |
| C2 | C1 | C21 | C20 | 82.7° | 70.4° |
| C2 | C1 | C21 | H23 | 156.8° | 170.0° |
| C2 | C1 | C21 | H24 | 37.7° | 49.4° |
| C1 | C2 | H25 | H26 | 120.0° | 120.0° |
| C1 | C2 | H25 | H27 | 120.0° | 120.0° |
| C1 | C2 | H26 | H27 | 120.0° | 120.0° |
| C2 | C1 | C | H28 | 58.8° | 63.5° |
| C2 | C1 | C | H29 | 178.8° | 56.6° |
| C2 | C1 | C | H30 | 61.2° | 176.5° |
| C3 | C17 | C19 | C18 | 179.1° | 180.0° |
| C3 | C17 | C19 | C20 | 29.2° | 17.2° |
| C17 | C3 | C4 | H15 | 132.9° | 123.3° |
| C3 | C17 | C18 | H16 | 180.0° | 84.7° |
| C3 | C17 | C18 | H17 | 60.0° | 155.4° |
| C3 | C17 | C18 | H18 | 60.0° | 35.4° |
| C3 | C17 | C19 | H19 | 149.7° | 137.4° |
| C3 | C17 | C19 | H20 | 91.3° | 103.0° |
| C21 | C20 | C19 | C17 | 52.6° | 49.8° |
| C21 | C20 | C19 | O1 | 123.8° | 119.7° |
| C21 | C20 | C19 | H21 | 117.3° | 119.9° |
| C21 | C20 | O1 | H21 | 119.0° | 120.5° |
| C21 | C20 | C19 | H19 | 173.1° | 170.0° |
| C21 | C20 | C19 | H20 | 67.9° | 70.4° |
| C21 | C20 | O1 | H22 | 180.0° | 179.1° |
| C20 | C21 | H23 | H24 | 118.7° | 120.5° |
| C17 | C19 | C20 | H19 | 120.5° | 120.2° |
| C17 | C19 | C20 | H20 | 120.5° | 120.2° |
| C17 | C19 | C20 | O1 | 176.4° | 169.6° |
| C19 | C17 | C18 | H16 | 0.9° | 95.3° |
| C19 | C17 | C18 | H17 | 120.9° | 24.7° |
| C19 | C17 | C18 | H18 | 119.1° | 144.7° |
| C17 | C19 | H19 | H20 | 118.5° | 119.7° |
| C17 | C19 | C20 | H21 | 64.8° | 70.0° |
| C18 | C17 | C19 | C20 | 151.7° | 162.9° |
| C17 | C18 | H16 | H17 | 120.0° | 120.0° |
| C17 | C18 | H16 | H18 | 120.0° | 120.1° |
| C17 | C18 | H17 | H18 | 120.0° | 120.0° |
| C18 | C17 | C19 | H19 | 31.2° | 42.7° |
| C18 | C17 | C19 | H20 | 87.8° | 76.9° |
| C19 | C20 | O1 | H21 | 118.2° | 120.4° |
| C20 | C19 | H19 | H20 | 118.5° | 119.7° |
| C19 | C20 | O1 | H22 | 57.2° | 60.0° |
| C19 | C20 | C21 | H23 | 61.4° | 51.5° |
| C19 | C20 | C21 | H24 | 179.5° | 172.0° |
| O1 | C20 | C19 | H19 | 63.1° | 70.2° |
| O1 | C20 | C19 | H20 | 55.9° | 49.4° |
| O1 | C20 | C21 | H23 | 61.5° | 68.3° |
| O1 | C20 | C21 | H24 | 57.6° | 52.3° |
| H1 | C16 | C15 | H2 | 171.3° | 179.9° |
| H2 | C15 | C14 | H3 | 179.7° | 179.9° |
| H3 | C14 | C13 | H4 | 179.5° | 180.0° |
| H5 | C12 | H6 | H7 | 120.0° | 120.0° |
| H8 | C10 | C9 | H9 | 179.1° | 179.9° |
| H9 | C9 | C8 | H10 | 178.4° | 179.9° |
| H11 | C7 | H12 | H13 | 120.0° | 119.9° |
| H14 | C5 | C4 | H15 | 178.6° | 179.9° |
| H16 | C18 | H17 | H18 | 120.0° | 120.0° |
| H19 | C19 | C20 | H21 | 55.7° | 50.1° |
| H20 | C19 | C20 | H21 | 174.8° | 169.8° |
| H21 | C20 | O1 | H22 | 61.0° | 60.4° |
| H21 | C20 | C21 | H23 | 178.8° | 171.3° |
| H21 | C20 | C21 | H24 | 62.1° | 68.1° |
| H25 | C2 | H26 | H27 | 120.0° | 120.0° |
| H28 | C | H29 | H30 | 120.0° | 120.0° |
