PTG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.51Å | 1.39Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C6 | C7 | doub | 1.34Å | 1.40Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | sing | 1.46Å | 1.56Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C10 | doub | 1.35Å | 1.58Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.47Å | 1.55Å | |
| C10 | C15 | sing | 1.51Å | 1.55Å | |
| C11 | O12 | doub | 1.22Å | 1.24Å | |
| C13 | C14 | doub | 1.32Å | 1.34Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | sing | 1.51Å | 1.54Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | sing | 1.53Å | 1.57Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.51Å | 1.42Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | C18 | doub | 1.31Å | 1.41Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | sing | 1.51Å | 1.42Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | sing | 1.53Å | 1.55Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.53Å | 1.55Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C21 | C22 | sing | 1.51Å | 1.56Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C22 | O23 | doub | 1.21Å | 1.26Å | |
| C22 | O24 | sing | 1.34Å | 1.43Å | |
| C13 | C11 | sing | 1.47Å | 1.34Å | |
| O24 | H28 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.4° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C1 | C2 | C3 | 109.9° | 109.5° |
| C1 | C2 | H2 | 109.3° | 109.5° |
| C1 | C2 | H2A | 109.2° | 109.5° |
| H1 | C1 | H1A | 109.5° | 109.4° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| C3 | C2 | H2 | 109.4° | 109.4° |
| C3 | C2 | H2A | 109.3° | 109.5° |
| C2 | C3 | C4 | 120.8° | 109.4° |
| C2 | C3 | H3 | 105.9° | 109.4° |
| C2 | C3 | H3A | 103.2° | 109.5° |
| H2 | C2 | H2A | 109.8° | 109.5° |
| C4 | C3 | H3 | 105.9° | 109.5° |
| C4 | C3 | H3A | 103.3° | 109.4° |
| C3 | C4 | C5 | 118.0° | 109.4° |
| C3 | C4 | H4 | 106.7° | 109.5° |
| C3 | C4 | H4A | 104.8° | 109.4° |
| H3 | C3 | H3A | 118.8° | 109.5° |
| C5 | C4 | H4 | 106.7° | 109.5° |
| C5 | C4 | H4A | 104.8° | 109.5° |
| C4 | C5 | C6 | 112.4° | 109.5° |
| C4 | C5 | H5 | 108.5° | 109.5° |
| C4 | C5 | H5A | 107.9° | 109.5° |
| H4 | C4 | H4A | 116.4° | 109.5° |
| C6 | C5 | H5 | 108.5° | 109.5° |
| C6 | C5 | H5A | 107.8° | 109.4° |
| C5 | C6 | C7 | 118.7° | 120.0° |
| C5 | C6 | H6 | 120.6° | 120.0° |
| H5 | C5 | H5A | 111.8° | 109.5° |
| C7 | C6 | H6 | 120.7° | 120.0° |
| C6 | C7 | C8 | 121.5° | 120.0° |
| C6 | C7 | H7 | 119.3° | 120.0° |
| C8 | C7 | H7 | 119.2° | 120.0° |
| C7 | C8 | C10 | 112.9° | 120.0° |
| C7 | C8 | H8 | 123.5° | 120.0° |
| C10 | C8 | H8 | 123.5° | 120.0° |
| C8 | C10 | C11 | 120.3° | 127.4° |
| C8 | C10 | C15 | 114.9° | 127.5° |
| C11 | C10 | C15 | 102.1° | 105.1° |
| C10 | C11 | O12 | 125.7° | 126.0° |
| C10 | C11 | C13 | 110.7° | 108.1° |
| C10 | C15 | C14 | 101.8° | 105.9° |
| C10 | C15 | C16 | 111.9° | 110.2° |
| C10 | C15 | H15 | 113.5° | 110.2° |
| O12 | C11 | C13 | 123.6° | 125.9° |
| C14 | C13 | H13 | 124.1° | 124.3° |
| C13 | C14 | C15 | 111.6° | 109.6° |
| C13 | C14 | H14 | 124.2° | 125.2° |
| C14 | C13 | C11 | 111.8° | 111.4° |
| H13 | C13 | C11 | 124.1° | 124.3° |
| C15 | C14 | H14 | 124.2° | 125.2° |
| C14 | C15 | C16 | 111.4° | 110.0° |
| C14 | C15 | H15 | 114.1° | 110.3° |
| C16 | C15 | H15 | 104.5° | 110.2° |
| C15 | C16 | C17 | 114.0° | 109.5° |
| C15 | C16 | H16 | 108.0° | 109.4° |
| C15 | C16 | H16A | 107.0° | 109.5° |
| C17 | C16 | H16 | 108.0° | 109.5° |
| C17 | C16 | H16A | 106.9° | 109.5° |
| C16 | C17 | C18 | 123.9° | 120.0° |
| C16 | C17 | H17 | 118.1° | 120.0° |
| H16 | C16 | H16A | 113.1° | 109.4° |
| C18 | C17 | H17 | 118.0° | 120.0° |
| C17 | C18 | C19 | 117.7° | 120.0° |
| C17 | C18 | H18 | 121.1° | 120.0° |
| C19 | C18 | H18 | 121.1° | 120.0° |
| C18 | C19 | C20 | 117.1° | 109.4° |
| C18 | C19 | H19 | 107.0° | 109.4° |
| C18 | C19 | H19A | 105.2° | 109.5° |
| C20 | C19 | H19 | 107.0° | 109.5° |
| C20 | C19 | H19A | 105.2° | 109.6° |
| C19 | C20 | C21 | 113.8° | 109.4° |
| C19 | C20 | H20 | 108.0° | 109.4° |
| C19 | C20 | H20A | 107.1° | 109.5° |
| H19 | C19 | H19A | 115.7° | 109.5° |
| C21 | C20 | H20 | 108.1° | 109.5° |
| C21 | C20 | H20A | 107.1° | 109.5° |
| C20 | C21 | C22 | 113.0° | 109.4° |
| C20 | C21 | H21 | 108.3° | 109.5° |
| C20 | C21 | H21A | 107.5° | 109.4° |
| H20 | C20 | H20A | 112.9° | 109.5° |
| C22 | C21 | H21 | 108.3° | 109.5° |
| C22 | C21 | H21A | 107.5° | 109.5° |
| C21 | C22 | O23 | 117.0° | 120.0° |
| C21 | C22 | O24 | 117.7° | 120.0° |
| H21 | C21 | H21A | 112.3° | 109.5° |
| O23 | C22 | O24 | 125.3° | 120.0° |
| C22 | O24 | H28 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.1° |
| C2 | C1 | H1A | H1B | 120.0° | 120.1° |
| C1 | C2 | C3 | H2 | 120.0° | 119.9° |
| C1 | C2 | C3 | H2A | 119.8° | 120.0° |
| C1 | C2 | H2 | H2A | 119.8° | 120.0° |
| C1 | C2 | C3 | C4 | 164.5° | 180.0° |
| C1 | C2 | C3 | H3 | 44.5° | 60.1° |
| C1 | C2 | C3 | H3A | 81.0° | 60.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | C2 | C3 | 42.8° | 60.1° |
| H1 | C1 | C2 | H2 | 162.8° | 180.0° |
| H1 | C1 | C2 | H2A | 77.1° | 60.0° |
| H1A | C1 | C2 | C3 | 162.8° | 180.0° |
| H1A | C1 | C2 | H2 | 77.2° | 60.1° |
| H1A | C1 | C2 | H2A | 42.9° | 59.9° |
| H1B | C1 | C2 | C3 | 77.2° | 60.0° |
| H1B | C1 | C2 | H2 | 42.8° | 60.0° |
| H1B | C1 | C2 | H2A | 162.9° | 179.9° |
| C3 | C2 | H2 | H2A | 119.9° | 120.1° |
| C2 | C3 | C4 | H3 | 120.0° | 120.0° |
| C2 | C3 | C4 | H3A | 114.4° | 120.0° |
| C2 | C3 | H3 | H3A | 115.3° | 120.0° |
| C2 | C3 | C4 | C5 | 134.8° | 180.0° |
| C2 | C3 | C4 | H4 | 105.2° | 60.0° |
| C2 | C3 | C4 | H4A | 18.8° | 60.0° |
| H2 | C2 | C3 | C4 | 75.5° | 60.0° |
| H2 | C2 | C3 | H3 | 164.5° | 180.0° |
| H2 | C2 | C3 | H3A | 39.0° | 59.9° |
| H2A | C2 | C3 | C4 | 44.7° | 60.0° |
| H2A | C2 | C3 | H3 | 75.3° | 60.0° |
| H2A | C2 | C3 | H3A | 159.2° | 180.0° |
| C4 | C3 | H3 | H3A | 115.4° | 120.0° |
| C3 | C4 | C5 | H4 | 120.0° | 120.0° |
| C3 | C4 | C5 | H4A | 116.0° | 119.9° |
| C3 | C4 | H4 | H4A | 116.5° | 120.0° |
| C3 | C4 | C5 | C6 | 173.5° | 180.0° |
| C3 | C4 | C5 | H5 | 66.5° | 60.0° |
| C3 | C4 | C5 | H5A | 54.8° | 60.1° |
| H3 | C3 | C4 | C5 | 14.8° | 60.0° |
| H3 | C3 | C4 | H4 | 134.8° | NaN° |
| H3 | C3 | C4 | H4A | 101.2° | 59.9° |
| H3A | C3 | C4 | C5 | 110.8° | 60.0° |
| H3A | C3 | C4 | H4 | 9.2° | 59.9° |
| H3A | C3 | C4 | H4A | 133.2° | 180.0° |
| C5 | C4 | H4 | H4A | 116.5° | 120.0° |
| C4 | C5 | C6 | H5 | 120.0° | 120.1° |
| C4 | C5 | C6 | H5A | 118.7° | 120.0° |
| C4 | C5 | H5 | H5A | 118.8° | 120.0° |
| C4 | C5 | C6 | C7 | 138.8° | 125.0° |
| C4 | C5 | C6 | H6 | 41.2° | 55.0° |
| H4 | C4 | C5 | C6 | 53.5° | 60.0° |
| H4 | C4 | C5 | H5 | 173.5° | 180.0° |
| H4 | C4 | C5 | H5A | 65.2° | 59.9° |
| H4A | C4 | C5 | C6 | 70.5° | 60.1° |
| H4A | C4 | C5 | H5 | 49.5° | 60.0° |
| H4A | C4 | C5 | H5A | 170.8° | 180.0° |
| C6 | C5 | H5 | H5A | 118.8° | 119.9° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 178.8° | 180.0° |
| C5 | C6 | C7 | H7 | 1.2° | 0.0° |
| H5 | C5 | C6 | C7 | 101.2° | 5.0° |
| H5 | C5 | C6 | H6 | 78.8° | 175.0° |
| H5A | C5 | C6 | C7 | 20.1° | 115.0° |
| H5A | C5 | C6 | H6 | 159.9° | 65.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C10 | 152.7° | 180.0° |
| C6 | C7 | C8 | H8 | 27.2° | 0.0° |
| H6 | C6 | C7 | C8 | 1.2° | 0.0° |
| H6 | C6 | C7 | H7 | 178.8° | 180.0° |
| C7 | C8 | C10 | H8 | 180.0° | 180.0° |
| C7 | C8 | C10 | C11 | 24.4° | 0.0° |
| C7 | C8 | C10 | C15 | 98.2° | 179.7° |
| H7 | C7 | C8 | C10 | 27.3° | 0.0° |
| H7 | C7 | C8 | H8 | 152.8° | 180.0° |
| C8 | C10 | C11 | C15 | 128.6° | 179.7° |
| C8 | C10 | C11 | O12 | 37.4° | 0.0° |
| C8 | C10 | C15 | C14 | 144.4° | 179.8° |
| C8 | C10 | C15 | C16 | 96.6° | 60.9° |
| C8 | C10 | C15 | H15 | 21.3° | 60.9° |
| C8 | C10 | C11 | C13 | 142.5° | 180.0° |
| H8 | C8 | C10 | C11 | 155.6° | 180.0° |
| H8 | C8 | C10 | C15 | 81.8° | 0.3° |
| C10 | C11 | O12 | C13 | 180.0° | 179.9° |
| C10 | C11 | C13 | C14 | 9.2° | 0.1° |
| C10 | C11 | C13 | H13 | 170.7° | 179.8° |
| C11 | C10 | C15 | C14 | 12.4° | 0.4° |
| C11 | C10 | C15 | C16 | 131.4° | 119.4° |
| C11 | C10 | C15 | H15 | 110.6° | 118.8° |
| C15 | C10 | C11 | O12 | 166.0° | 179.8° |
| C10 | C15 | C14 | C13 | 8.6° | 0.4° |
| C10 | C15 | C14 | C16 | 119.4° | 119.1° |
| C10 | C15 | C14 | H15 | 122.7° | 119.1° |
| C10 | C15 | C14 | H14 | 171.4° | 179.6° |
| C10 | C15 | C16 | H15 | 123.2° | 121.8° |
| C10 | C15 | C16 | C17 | 179.5° | 175.0° |
| C10 | C15 | C16 | H16 | 59.5° | 54.9° |
| C10 | C15 | C16 | H16A | 62.5° | 65.0° |
| C15 | C10 | C11 | C13 | 13.9° | 0.3° |
| O12 | C11 | C13 | C14 | 170.7° | 180.0° |
| O12 | C11 | C13 | H13 | 9.3° | 0.2° |
| C14 | C13 | H13 | C11 | 180.0° | 179.8° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 127.9° | 119.5° |
| C13 | C14 | C15 | H15 | 114.1° | 118.7° |
| H13 | C13 | C14 | C15 | 179.8° | 179.9° |
| H13 | C13 | C14 | H14 | 0.2° | 0.0° |
| C14 | C15 | C16 | H15 | 123.6° | 121.8° |
| C14 | C15 | C16 | C17 | 67.3° | 68.6° |
| C14 | C15 | C16 | H16 | 172.7° | 171.3° |
| C14 | C15 | C16 | H16A | 50.7° | 51.4° |
| C15 | C14 | C13 | C11 | 0.1° | 0.2° |
| H14 | C14 | C15 | C16 | 52.0° | 60.5° |
| H14 | C14 | C15 | H15 | 65.9° | 61.3° |
| H14 | C14 | C13 | C11 | 179.9° | 179.8° |
| C15 | C16 | C17 | H16 | 120.0° | 120.0° |
| C15 | C16 | C17 | H16A | 118.0° | 120.1° |
| C15 | C16 | H16 | H16A | 118.2° | 120.0° |
| C15 | C16 | C17 | C18 | 158.8° | 125.0° |
| C15 | C16 | C17 | H17 | 21.2° | 55.0° |
| H15 | C15 | C16 | C17 | 56.2° | 53.2° |
| H15 | C15 | C16 | H16 | 63.7° | 66.9° |
| H15 | C15 | C16 | H16A | 174.2° | 173.2° |
| C17 | C16 | H16 | H16A | 118.1° | 120.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 179.8° | 180.0° |
| C16 | C17 | C18 | H18 | 0.2° | 0.0° |
| H16 | C16 | C17 | C18 | 81.2° | 5.0° |
| H16 | C16 | C17 | H17 | 98.8° | 175.0° |
| H16A | C16 | C17 | C18 | 40.8° | 115.0° |
| H16A | C16 | C17 | H17 | 139.2° | 65.0° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 166.7° | 125.0° |
| C17 | C18 | C19 | H19 | 73.3° | 115.0° |
| C17 | C18 | C19 | H19A | 50.3° | 5.0° |
| H17 | C17 | C18 | C19 | 0.2° | 0.0° |
| H17 | C17 | C18 | H18 | 179.8° | 179.9° |
| C18 | C19 | C20 | H19 | 120.0° | 119.9° |
| C18 | C19 | C20 | H19A | 116.4° | 120.0° |
| C18 | C19 | H19 | H19A | 116.9° | 120.0° |
| C18 | C19 | C20 | C21 | 140.8° | 180.0° |
| C18 | C19 | C20 | H20 | 99.2° | 60.0° |
| C18 | C19 | C20 | H20A | 22.7° | 60.0° |
| H18 | C18 | C19 | C20 | 13.3° | 55.0° |
| H18 | C18 | C19 | H19 | 106.7° | 65.0° |
| H18 | C18 | C19 | H19A | 129.7° | 175.1° |
| C20 | C19 | H19 | H19A | 116.9° | 120.1° |
| C19 | C20 | C21 | H20 | 120.0° | 119.9° |
| C19 | C20 | C21 | H20A | 118.1° | 120.0° |
| C19 | C20 | H20 | H20A | 118.3° | 120.0° |
| C19 | C20 | C21 | C22 | 131.6° | 180.0° |
| C19 | C20 | C21 | H21 | 108.4° | 60.1° |
| C19 | C20 | C21 | H21A | 13.2° | 60.0° |
| H19 | C19 | C20 | C21 | 20.8° | 60.0° |
| H19 | C19 | C20 | H20 | 140.8° | 180.0° |
| H19 | C19 | C20 | H20A | 97.3° | 60.0° |
| H19A | C19 | C20 | C21 | 102.7° | 60.0° |
| H19A | C19 | C20 | H20 | 17.3° | 60.0° |
| H19A | C19 | C20 | H20A | 139.2° | 180.0° |
| C21 | C20 | H20 | H20A | 118.2° | 120.1° |
| C20 | C21 | C22 | H21 | 120.0° | 120.0° |
| C20 | C21 | C22 | H21A | 118.5° | 120.0° |
| C20 | C21 | H21 | H21A | 118.6° | 120.0° |
| C20 | C21 | C22 | O23 | 52.4° | 0.0° |
| C20 | C21 | C22 | O24 | 128.8° | 180.0° |
| H20 | C20 | C21 | C22 | 11.6° | 60.0° |
| H20 | C20 | C21 | H21 | 131.6° | 180.0° |
| H20 | C20 | C21 | H21A | 106.8° | 60.0° |
| H20A | C20 | C21 | C22 | 110.3° | 60.0° |
| H20A | C20 | C21 | H21 | 9.7° | 60.0° |
| H20A | C20 | C21 | H21A | 131.3° | 180.0° |
| C22 | C21 | H21 | H21A | 118.5° | 120.0° |
| C21 | C22 | O23 | O24 | 178.7° | 180.0° |
| C21 | C22 | O24 | H28 | 178.6° | 180.0° |
| H21 | C21 | C22 | O23 | 172.4° | 120.0° |
| H21 | C21 | C22 | O24 | 8.8° | 60.0° |
| H21A | C21 | C22 | O23 | 66.1° | 119.9° |
| H21A | C21 | C22 | O24 | 112.7° | 60.0° |
| O23 | C22 | O24 | H28 | 0.0° | 0.0° |
