QTB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C06 | sing | 1.51Å | 1.51Å | |
| C06 | O07 | doub | 1.22Å | 1.21Å | |
| C06 | C05 | sing | 1.40Å | 1.47Å | |
| C05 | C04 | doub | 1.36Å | 1.36Å | |
| C04 | C03 | sing | 1.41Å | 1.44Å | |
| C03 | C02 | doub | 1.36Å | 1.33Å | |
| C02 | C09 | sing | 1.42Å | 1.45Å | |
| C02 | C01 | sing | 1.51Å | 1.51Å | |
| C09 | C10 | doub | 1.34Å | 1.35Å | |
| C13 | C12 | sing | 1.53Å | 1.48Å | |
| C19 | C17 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.51Å | 1.44Å | |
| C11 | C12 | sing | 1.53Å | 1.36Å | |
| C11 | C17 | sing | 1.53Å | 1.51Å | |
| C12 | C14 | sing | 1.53Å | 1.46Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C17 | C16 | sing | 1.53Å | 1.54Å | |
| C14 | C15 | sing | 1.53Å | 1.50Å | |
| C15 | C16 | sing | 1.53Å | 1.49Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | H25 | sing | 1.09Å | 1.10Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| C19 | H27 | sing | 1.09Å | 1.10Å | |
| C19 | H28 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C06 | O07 | 118.3° | 120.0° |
| C08 | C06 | C05 | 120.6° | 120.0° |
| C06 | C08 | H7 | 109.5° | 109.5° |
| C06 | C08 | H8 | 109.5° | 109.4° |
| C06 | C08 | H9 | 109.4° | 109.5° |
| O07 | C06 | C05 | 121.1° | 120.0° |
| C06 | C05 | C04 | 123.5° | 120.0° |
| C06 | C05 | H6 | 118.3° | 119.9° |
| C05 | C04 | C03 | 115.1° | 120.0° |
| C05 | C04 | H5 | 122.5° | 120.0° |
| C04 | C05 | H6 | 118.2° | 120.0° |
| C04 | C03 | C02 | 136.0° | 120.0° |
| C04 | C03 | H4 | 112.0° | 119.9° |
| C03 | C04 | H5 | 122.5° | 119.9° |
| C03 | C02 | C09 | 126.9° | 119.9° |
| C03 | C02 | C01 | 122.7° | 120.1° |
| C02 | C03 | H4 | 112.0° | 120.1° |
| C09 | C02 | C01 | 110.3° | 120.0° |
| C02 | C09 | C10 | 118.0° | 119.9° |
| C02 | C09 | H10 | 121.0° | 120.0° |
| C02 | C01 | H1 | 109.5° | 109.4° |
| C02 | C01 | H2 | 109.4° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C09 | C10 | C11 | 130.3° | 120.0° |
| C10 | C09 | H10 | 121.0° | 120.1° |
| C09 | C10 | H11 | 114.8° | 120.1° |
| C13 | C12 | C11 | 122.5° | 109.5° |
| C13 | C12 | C14 | 115.5° | 109.5° |
| C13 | C12 | H13 | 94.1° | 109.5° |
| C12 | C13 | H14 | 109.5° | 109.5° |
| C12 | C13 | H15 | 109.5° | 109.5° |
| C12 | C13 | H16 | 109.5° | 109.4° |
| C19 | C17 | C11 | 104.9° | 109.4° |
| C19 | C17 | C18 | 107.7° | 109.5° |
| C19 | C17 | C16 | 112.5° | 109.5° |
| C17 | C19 | H26 | 109.5° | 109.5° |
| C17 | C19 | H27 | 109.5° | 109.4° |
| C17 | C19 | H28 | 109.5° | 109.5° |
| C10 | C11 | C12 | 115.5° | 109.5° |
| C10 | C11 | C17 | 120.4° | 109.5° |
| C11 | C10 | H11 | 114.8° | 120.0° |
| C10 | C11 | H12 | 92.7° | 109.4° |
| C12 | C11 | C17 | 123.4° | 109.5° |
| C11 | C12 | C14 | 120.3° | 109.5° |
| C12 | C11 | H12 | 92.8° | 109.5° |
| C11 | C12 | H13 | 94.5° | 109.5° |
| C11 | C17 | C18 | 111.8° | 109.4° |
| C11 | C17 | C16 | 111.8° | 109.5° |
| C17 | C11 | H12 | 92.6° | 109.5° |
| C12 | C14 | C15 | 113.5° | 109.5° |
| C14 | C12 | H13 | 94.2° | 109.5° |
| C12 | C14 | H17 | 108.5° | 109.5° |
| C12 | C14 | H18 | 108.5° | 109.5° |
| C18 | C17 | C16 | 108.0° | 109.5° |
| C17 | C18 | H23 | 109.5° | 109.5° |
| C17 | C18 | H24 | 109.4° | 109.4° |
| C17 | C18 | H25 | 109.5° | 109.5° |
| C17 | C16 | C15 | 114.0° | 109.5° |
| C17 | C16 | H21 | 108.3° | 109.5° |
| C17 | C16 | H22 | 108.4° | 109.4° |
| C14 | C15 | C16 | 111.2° | 109.5° |
| C15 | C14 | H17 | 108.5° | 109.5° |
| C15 | C14 | H18 | 108.5° | 109.4° |
| C14 | C15 | H19 | 109.0° | 109.5° |
| C14 | C15 | H20 | 109.0° | 109.5° |
| C16 | C15 | H19 | 109.0° | 109.4° |
| C16 | C15 | H20 | 109.0° | 109.5° |
| C15 | C16 | H21 | 108.3° | 109.5° |
| C15 | C16 | H22 | 108.3° | 109.5° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H7 | C08 | H8 | 109.4° | 109.4° |
| H7 | C08 | H9 | 109.5° | 109.5° |
| H8 | C08 | H9 | 109.5° | 109.5° |
| H14 | C13 | H15 | 109.5° | 109.5° |
| H14 | C13 | H16 | 109.4° | 109.5° |
| H15 | C13 | H16 | 109.5° | 109.4° |
| H17 | C14 | H18 | 109.5° | 109.5° |
| H19 | C15 | H20 | 109.5° | 109.5° |
| H21 | C16 | H22 | 109.5° | 109.5° |
| H23 | C18 | H24 | 109.5° | 109.5° |
| H23 | C18 | H25 | 109.5° | 109.5° |
| H24 | C18 | H25 | 109.5° | 109.5° |
| H26 | C19 | H27 | 109.5° | 109.4° |
| H26 | C19 | H28 | 109.4° | 109.5° |
| H27 | C19 | H28 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C06 | O07 | C05 | 179.8° | 179.9° |
| C08 | C06 | C05 | C04 | 148.1° | 180.0° |
| C08 | C06 | C05 | H6 | 31.9° | 0.0° |
| C06 | C08 | H7 | H8 | 120.0° | 119.9° |
| C06 | C08 | H7 | H9 | 120.0° | 120.1° |
| C06 | C08 | H8 | H9 | 120.0° | 120.0° |
| O07 | C06 | C05 | C04 | 31.7° | 0.1° |
| O07 | C06 | C05 | H6 | 148.3° | 180.0° |
| O07 | C06 | C08 | H7 | 0.0° | 0.0° |
| O07 | C06 | C08 | H8 | 120.0° | 119.9° |
| O07 | C06 | C08 | H9 | 120.0° | 120.1° |
| C06 | C05 | C04 | H6 | 180.0° | 179.9° |
| C06 | C05 | C04 | C03 | 180.0° | 180.0° |
| C06 | C05 | C04 | H5 | 0.0° | 0.0° |
| C05 | C06 | C08 | H7 | 179.8° | 179.9° |
| C05 | C06 | C08 | H8 | 60.2° | 60.0° |
| C05 | C06 | C08 | H9 | 59.8° | 60.0° |
| C05 | C04 | C03 | H5 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 163.7° | 180.0° |
| C05 | C04 | C03 | H4 | 16.3° | 0.0° |
| C04 | C03 | C02 | H4 | 180.0° | 180.0° |
| C04 | C03 | C02 | C09 | 179.6° | 180.0° |
| C04 | C03 | C02 | C01 | 0.8° | 0.0° |
| C03 | C04 | C05 | H6 | 0.0° | 0.0° |
| C03 | C02 | C09 | C01 | 179.0° | 180.0° |
| C03 | C02 | C09 | C10 | 170.2° | 180.0° |
| C03 | C02 | C01 | H1 | 180.0° | 90.0° |
| C03 | C02 | C01 | H2 | 60.0° | 30.0° |
| C03 | C02 | C01 | H3 | 60.0° | 150.0° |
| C02 | C03 | C04 | H5 | 16.3° | 0.0° |
| C03 | C02 | C09 | H10 | 9.8° | 0.0° |
| C02 | C09 | C10 | H10 | 180.0° | 180.0° |
| C02 | C09 | C10 | C11 | 179.7° | 180.0° |
| C09 | C02 | C01 | H1 | 1.0° | 90.1° |
| C09 | C02 | C01 | H2 | 121.0° | 150.0° |
| C09 | C02 | C01 | H3 | 119.0° | 29.9° |
| C09 | C02 | C03 | H4 | 0.4° | 0.0° |
| C02 | C09 | C10 | H11 | 0.3° | 0.0° |
| C01 | C02 | C09 | C10 | 10.8° | 0.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.1° |
| C01 | C02 | C03 | H4 | 179.2° | 180.0° |
| C01 | C02 | C09 | H10 | 169.2° | 180.0° |
| C09 | C10 | C11 | H11 | 180.0° | 180.0° |
| C09 | C10 | C11 | C12 | 111.8° | 120.0° |
| C09 | C10 | C11 | C17 | 77.2° | 120.0° |
| C09 | C10 | C11 | H12 | 17.3° | 0.0° |
| C13 | C12 | C11 | C10 | 41.9° | 60.0° |
| C13 | C12 | C11 | C14 | 164.8° | 120.0° |
| C13 | C12 | C11 | H13 | 97.7° | 120.0° |
| C13 | C12 | C11 | C17 | 147.4° | 180.0° |
| C13 | C12 | C14 | H13 | 96.5° | 120.0° |
| C13 | C12 | C14 | C15 | 132.9° | 180.0° |
| C13 | C12 | C11 | H12 | 52.5° | 60.0° |
| C12 | C13 | H14 | H15 | 120.0° | 120.1° |
| C12 | C13 | H14 | H16 | 120.0° | 120.0° |
| C12 | C13 | H15 | H16 | 120.0° | 119.9° |
| C13 | C12 | C14 | H17 | 12.3° | 60.0° |
| C13 | C12 | C14 | H18 | 106.5° | 60.0° |
| C19 | C17 | C11 | C10 | 86.3° | 60.0° |
| C19 | C17 | C11 | C12 | 103.5° | 180.0° |
| C19 | C17 | C11 | C18 | 116.5° | 120.0° |
| C19 | C17 | C11 | C16 | 122.3° | 120.0° |
| C19 | C17 | C18 | C16 | 121.8° | 120.1° |
| C19 | C17 | C16 | C15 | 80.7° | 180.0° |
| C19 | C17 | C11 | H12 | 8.4° | 60.0° |
| C19 | C17 | C16 | H21 | 158.6° | 60.0° |
| C19 | C17 | C16 | H22 | 40.0° | 60.0° |
| C19 | C17 | C18 | H23 | 180.0° | 59.9° |
| C19 | C17 | C18 | H24 | 60.0° | 60.0° |
| C19 | C17 | C18 | H25 | 60.0° | 180.0° |
| C17 | C19 | H26 | H27 | 120.0° | 119.9° |
| C17 | C19 | H26 | H28 | 120.0° | 120.1° |
| C17 | C19 | H27 | H28 | 120.0° | 120.1° |
| C10 | C11 | C12 | C17 | 170.7° | 120.0° |
| C10 | C11 | C12 | H12 | 94.4° | 120.0° |
| C10 | C11 | C17 | H12 | 94.7° | 120.0° |
| C10 | C11 | C12 | C14 | 153.3° | 180.0° |
| C10 | C11 | C17 | C18 | 30.2° | 60.0° |
| C10 | C11 | C17 | C16 | 151.5° | 180.0° |
| C11 | C10 | C09 | H10 | 0.3° | 0.0° |
| C10 | C11 | C12 | H13 | 55.8° | 60.0° |
| C12 | C11 | C17 | H12 | 95.1° | 120.0° |
| C11 | C12 | C14 | H13 | 97.7° | 120.0° |
| C12 | C11 | C17 | C18 | 140.0° | 60.0° |
| C12 | C11 | C17 | C16 | 18.8° | 60.0° |
| C11 | C12 | C14 | C15 | 32.9° | 60.0° |
| C12 | C11 | C10 | H11 | 68.2° | 60.0° |
| C11 | C12 | C13 | H14 | 180.0° | 60.0° |
| C11 | C12 | C13 | H15 | 60.0° | 180.0° |
| C11 | C12 | C13 | H16 | 60.0° | 60.0° |
| C11 | C12 | C14 | H17 | 153.5° | 60.0° |
| C11 | C12 | C14 | H18 | 87.7° | 179.9° |
| C17 | C11 | C12 | C14 | 17.4° | 60.0° |
| C11 | C17 | C18 | C16 | 123.4° | 120.0° |
| C11 | C17 | C16 | C15 | 37.1° | 60.0° |
| C17 | C11 | C10 | H11 | 102.8° | 60.0° |
| C17 | C11 | C12 | H13 | 114.8° | 60.0° |
| C11 | C17 | C16 | H21 | 83.5° | 60.0° |
| C11 | C17 | C16 | H22 | 157.8° | 180.0° |
| C11 | C17 | C18 | H23 | 65.2° | 60.0° |
| C11 | C17 | C18 | H24 | 54.8° | 180.0° |
| C11 | C17 | C18 | H25 | 174.8° | 60.0° |
| C11 | C17 | C19 | H26 | 180.0° | 60.1° |
| C11 | C17 | C19 | H27 | 60.0° | 180.0° |
| C11 | C17 | C19 | H28 | 60.0° | 60.0° |
| C12 | C14 | C15 | H17 | 120.6° | 120.0° |
| C12 | C14 | C15 | H18 | 120.6° | 120.0° |
| C12 | C14 | C15 | C16 | 50.7° | 60.0° |
| C14 | C12 | C11 | H12 | 112.3° | 60.0° |
| C14 | C12 | C13 | H14 | 14.5° | 180.0° |
| C14 | C12 | C13 | H15 | 105.5° | 60.0° |
| C14 | C12 | C13 | H16 | 134.5° | 60.0° |
| C12 | C14 | H17 | H18 | 118.2° | 120.0° |
| C12 | C14 | C15 | H19 | 69.5° | 180.0° |
| C12 | C14 | C15 | H20 | 171.0° | 60.0° |
| C18 | C17 | C16 | C15 | 160.5° | 60.0° |
| C18 | C17 | C11 | H12 | 124.9° | 180.0° |
| C18 | C17 | C16 | H21 | 39.9° | 180.0° |
| C18 | C17 | C16 | H22 | 78.8° | 60.0° |
| C17 | C18 | H23 | H24 | 120.0° | 119.9° |
| C17 | C18 | H23 | H25 | 120.0° | 120.1° |
| C17 | C18 | H24 | H25 | 120.0° | 120.0° |
| C18 | C17 | C19 | H26 | 60.7° | 180.0° |
| C18 | C17 | C19 | H27 | 59.3° | 60.1° |
| C18 | C17 | C19 | H28 | 179.3° | 59.9° |
| C17 | C16 | C15 | C14 | 54.1° | 60.0° |
| C17 | C16 | C15 | H21 | 120.7° | 120.0° |
| C17 | C16 | C15 | H22 | 120.7° | 119.9° |
| C16 | C17 | C11 | H12 | 113.9° | 60.0° |
| C17 | C16 | C15 | H19 | 66.1° | 180.0° |
| C17 | C16 | C15 | H20 | 174.4° | 60.0° |
| C17 | C16 | H21 | H22 | 118.0° | 119.9° |
| C16 | C17 | C18 | H23 | 58.2° | 180.0° |
| C16 | C17 | C18 | H24 | 178.2° | 60.1° |
| C16 | C17 | C18 | H25 | 61.8° | 59.9° |
| C16 | C17 | C19 | H26 | 58.2° | 59.9° |
| C16 | C17 | C19 | H27 | 178.2° | 60.0° |
| C16 | C17 | C19 | H28 | 61.8° | 180.0° |
| C14 | C15 | C16 | H19 | 120.3° | 119.9° |
| C14 | C15 | C16 | H20 | 120.2° | 120.0° |
| C15 | C14 | C12 | H13 | 130.5° | 60.0° |
| C15 | C14 | H17 | H18 | 118.2° | 120.0° |
| C14 | C15 | H19 | H20 | 119.2° | 120.0° |
| C14 | C15 | C16 | H21 | 66.5° | 60.0° |
| C14 | C15 | C16 | H22 | 174.8° | 180.0° |
| C16 | C15 | C14 | H17 | 171.3° | 60.0° |
| C16 | C15 | C14 | H18 | 69.9° | 180.0° |
| C16 | C15 | H19 | H20 | 119.2° | 120.0° |
| C15 | C16 | H21 | H22 | 117.9° | 120.1° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C03 | C04 | H5 | 163.7° | 180.0° |
| H5 | C04 | C05 | H6 | 180.0° | 180.0° |
| H7 | C08 | H8 | H9 | 120.0° | 120.0° |
| H10 | C09 | C10 | H11 | 179.7° | 180.0° |
| H11 | C10 | C11 | H12 | 162.7° | 180.0° |
| H12 | C11 | C12 | H13 | 150.2° | NaN° |
| H13 | C12 | C13 | H14 | 82.1° | 60.0° |
| H13 | C12 | C13 | H15 | 157.9° | 60.0° |
| H13 | C12 | C13 | H16 | 37.9° | 180.0° |
| H13 | C12 | C14 | H17 | 108.9° | 180.0° |
| H13 | C12 | C14 | H18 | 10.0° | 59.9° |
| H14 | C13 | H15 | H16 | 120.0° | 120.0° |
| H17 | C14 | C15 | H19 | 51.1° | 59.9° |
| H17 | C14 | C15 | H20 | 68.4° | NaN° |
| H18 | C14 | C15 | H19 | 169.9° | 60.1° |
| H18 | C14 | C15 | H20 | 50.4° | 60.0° |
| H19 | C15 | C16 | H21 | 173.2° | 60.0° |
| H19 | C15 | C16 | H22 | 54.6° | 60.1° |
| H20 | C15 | C16 | H21 | 53.7° | 180.0° |
| H20 | C15 | C16 | H22 | 64.9° | 60.0° |
| H23 | C18 | H24 | H25 | 120.0° | 120.0° |
| H26 | C19 | H27 | H28 | 120.0° | 120.0° |
