TTB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C2 | sing | 1.51Å | 1.54Å | |
| C | H1 | sing | 1.09Å | 1.12Å | |
| C | H2 | sing | 1.09Å | 1.11Å | |
| C | H3A | sing | 1.09Å | 1.12Å | |
| C2 | C3 | doub | 1.34Å | 1.38Å | |
| C2 | C11 | sing | 1.47Å | 1.51Å | |
| C3 | C4 | sing | 1.47Å | 1.50Å | |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.40Å | 1.43Å | Aromatic |
| C4 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.37Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | doub | 1.40Å | 1.43Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.48Å | 1.50Å | |
| C7 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| C8 | O | sing | 1.35Å | 1.24Å | |
| C8 | O1 | doub | 1.21Å | 1.24Å | |
| O | HO | sing | 0.97Å | 0.95Å | |
| C9 | C10 | doub | 1.37Å | 1.42Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | doub | 1.40Å | 1.42Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.39Å | 1.43Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.38Å | 1.45Å | Aromatic |
| C14 | C22 | sing | 1.51Å | 1.56Å | |
| C15 | C16 | doub | 1.39Å | 1.43Å | Aromatic |
| C15 | C17 | sing | 1.51Å | 1.56Å | |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.55Å | |
| C17 | C19 | sing | 1.53Å | 1.55Å | |
| C17 | C20 | sing | 1.53Å | 1.56Å | |
| C18 | H181 | sing | 1.09Å | 1.11Å | |
| C18 | H182 | sing | 1.09Å | 1.11Å | |
| C18 | H183 | sing | 1.09Å | 1.11Å | |
| C19 | H191 | sing | 1.09Å | 1.11Å | |
| C19 | H192 | sing | 1.09Å | 1.11Å | |
| C19 | H193 | sing | 1.09Å | 1.12Å | |
| C20 | C21 | sing | 1.53Å | 1.55Å | |
| C20 | H201 | sing | 1.09Å | 1.11Å | |
| C20 | H202 | sing | 1.09Å | 1.12Å | |
| C21 | C22 | sing | 1.53Å | 1.57Å | |
| C21 | H211 | sing | 1.09Å | 1.11Å | |
| C21 | H212 | sing | 1.09Å | 1.12Å | |
| C22 | C23 | sing | 1.53Å | 1.55Å | |
| C22 | C24 | sing | 1.53Å | 1.54Å | |
| C23 | H231 | sing | 1.09Å | 1.12Å | |
| C23 | H232 | sing | 1.09Å | 1.12Å | |
| C23 | H233 | sing | 1.09Å | 1.11Å | |
| C24 | H241 | sing | 1.09Å | 1.11Å | |
| C24 | H242 | sing | 1.09Å | 1.12Å | |
| C24 | H243 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C | H1 | 106.0° | 109.4° |
| C2 | C | H2 | 127.1° | 109.5° |
| C2 | C | H3A | 106.0° | 109.4° |
| C | C2 | C3 | 127.1° | 120.0° |
| C | C2 | C11 | 115.9° | 120.0° |
| H1 | C | H2 | 106.1° | 109.5° |
| H1 | C | H3A | 103.4° | 109.5° |
| H2 | C | H3A | 106.0° | 109.6° |
| C3 | C2 | C11 | 117.0° | 120.0° |
| C2 | C3 | C4 | 133.2° | 120.0° |
| C2 | C3 | H3 | 108.1° | 120.0° |
| C2 | C11 | C12 | 121.3° | 120.3° |
| C2 | C11 | C16 | 120.9° | 120.4° |
| C4 | C3 | H3 | 118.7° | 120.0° |
| C3 | C4 | C5 | 117.4° | 120.0° |
| C3 | C4 | C10 | 125.3° | 120.0° |
| C5 | C4 | C10 | 117.3° | 120.0° |
| C4 | C5 | C6 | 121.5° | 120.0° |
| C4 | C5 | H5 | 120.0° | 120.0° |
| C4 | C10 | C9 | 121.4° | 120.0° |
| C4 | C10 | H10 | 119.4° | 120.0° |
| C6 | C5 | H5 | 118.5° | 120.0° |
| C5 | C6 | C7 | 120.7° | 120.0° |
| C5 | C6 | H6 | 119.2° | 120.0° |
| C7 | C6 | H6 | 120.1° | 120.0° |
| C6 | C7 | C8 | 121.2° | 120.0° |
| C6 | C7 | C9 | 118.1° | 120.0° |
| C8 | C7 | C9 | 120.7° | 120.0° |
| C7 | C8 | O | 119.5° | 120.0° |
| C7 | C8 | O1 | 119.4° | 120.1° |
| C7 | C9 | C10 | 121.0° | 120.0° |
| C7 | C9 | H9 | 119.7° | 120.0° |
| O | C8 | O1 | 121.1° | 120.0° |
| C8 | O | HO | 119.5° | 120.0° |
| C10 | C9 | H9 | 119.3° | 120.0° |
| C9 | C10 | H10 | 119.2° | 120.0° |
| C12 | C11 | C16 | 117.8° | 119.3° |
| C11 | C12 | C13 | 120.7° | 119.6° |
| C11 | C12 | H12 | 120.2° | 120.2° |
| C11 | C16 | C15 | 123.1° | 120.5° |
| C11 | C16 | H16 | 118.2° | 119.7° |
| C13 | C12 | H12 | 119.1° | 120.2° |
| C12 | C13 | C14 | 122.3° | 120.8° |
| C12 | C13 | H13 | 117.7° | 119.6° |
| C14 | C13 | H13 | 120.0° | 119.6° |
| C13 | C14 | C15 | 118.0° | 119.9° |
| C13 | C14 | C22 | 119.3° | 117.6° |
| C15 | C14 | C22 | 122.7° | 122.5° |
| C14 | C15 | C16 | 118.1° | 119.9° |
| C14 | C15 | C17 | 122.1° | 122.5° |
| C14 | C22 | C21 | 113.5° | 110.6° |
| C14 | C22 | C23 | 110.2° | 109.2° |
| C14 | C22 | C24 | 109.6° | 109.3° |
| C16 | C15 | C17 | 119.8° | 117.6° |
| C15 | C16 | H16 | 118.6° | 119.8° |
| C15 | C17 | C18 | 109.3° | 109.3° |
| C15 | C17 | C19 | 112.0° | 109.2° |
| C15 | C17 | C20 | 112.0° | 110.6° |
| C18 | C17 | C19 | 107.7° | 109.3° |
| C18 | C17 | C20 | 107.8° | 109.2° |
| C17 | C18 | H181 | 112.3° | 109.4° |
| C17 | C18 | H182 | 109.3° | 109.5° |
| C17 | C18 | H183 | 112.3° | 109.5° |
| C19 | C17 | C20 | 107.8° | 109.2° |
| C17 | C19 | H191 | 111.3° | 109.5° |
| C17 | C19 | H192 | 112.0° | 109.5° |
| C17 | C19 | H193 | 111.3° | 109.5° |
| C17 | C20 | C21 | 113.7° | 108.4° |
| C17 | C20 | H201 | 110.6° | 109.7° |
| C17 | C20 | H202 | 110.7° | 109.7° |
| H181 | C18 | H182 | 112.2° | 109.5° |
| H181 | C18 | H183 | 98.1° | 109.5° |
| H182 | C18 | H183 | 112.3° | 109.5° |
| H191 | C19 | H192 | 111.3° | 109.5° |
| H191 | C19 | H193 | 99.1° | 109.5° |
| H192 | C19 | H193 | 111.3° | 109.4° |
| C21 | C20 | H201 | 110.7° | 109.7° |
| C21 | C20 | H202 | 110.6° | 109.7° |
| C20 | C21 | C22 | 114.8° | 108.4° |
| C20 | C21 | H211 | 110.3° | 109.7° |
| C20 | C21 | H212 | 110.3° | 109.7° |
| H201 | C20 | H202 | 99.6° | 109.7° |
| C22 | C21 | H211 | 110.3° | 109.7° |
| C22 | C21 | H212 | 110.2° | 109.7° |
| C21 | C22 | C23 | 107.8° | 109.2° |
| C21 | C22 | C24 | 107.2° | 109.3° |
| H211 | C21 | H212 | 100.0° | 109.7° |
| C23 | C22 | C24 | 108.4° | 109.2° |
| C22 | C23 | H231 | 111.9° | 109.4° |
| C22 | C23 | H232 | 110.2° | 109.5° |
| C22 | C23 | H233 | 111.9° | 109.4° |
| C22 | C24 | H241 | 112.2° | 109.5° |
| C22 | C24 | H242 | 109.6° | 109.4° |
| C22 | C24 | H243 | 112.2° | 109.5° |
| H231 | C23 | H232 | 111.9° | 109.5° |
| H231 | C23 | H233 | 98.5° | 109.4° |
| H232 | C23 | H233 | 111.9° | 109.5° |
| H241 | C24 | H242 | 112.2° | 109.5° |
| H241 | C24 | H243 | 98.2° | 109.5° |
| H242 | C24 | H243 | 112.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C | H1 | H2 | 137.3° | 119.9° |
| C2 | C | H1 | H3A | 111.3° | 120.0° |
| C2 | C | H2 | H3A | 125.2° | 120.0° |
| C | C2 | C3 | C11 | 179.3° | 179.9° |
| C | C2 | C3 | C4 | 0.1° | 8.3° |
| C | C2 | C3 | H3 | 180.0° | 171.6° |
| C | C2 | C11 | C12 | 145.9° | 119.9° |
| C | C2 | C11 | C16 | 34.2° | 59.6° |
| H1 | C | H2 | H3A | 109.5° | 120.1° |
| H1 | C | C2 | C3 | 54.7° | 5.5° |
| H1 | C | C2 | C11 | 124.6° | 174.5° |
| H2 | C | C2 | C3 | 180.0° | 114.4° |
| H2 | C | C2 | C11 | 0.7° | 65.5° |
| H3A | C | C2 | C3 | 54.8° | 125.5° |
| H3A | C | C2 | C11 | 125.9° | 54.5° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 158.8° | 38.5° |
| C2 | C3 | C4 | C10 | 21.0° | 141.8° |
| C3 | C2 | C11 | C12 | 34.6° | 60.1° |
| C3 | C2 | C11 | C16 | 145.2° | 120.3° |
| C11 | C2 | C3 | C4 | 179.4° | 171.6° |
| C11 | C2 | C3 | H3 | 0.6° | 8.4° |
| C2 | C11 | C12 | C16 | 179.9° | 179.6° |
| C2 | C11 | C12 | C13 | 179.5° | 179.9° |
| C2 | C11 | C12 | H12 | 0.5° | 0.0° |
| C2 | C11 | C16 | C15 | 179.6° | 179.8° |
| C2 | C11 | C16 | H16 | 0.5° | 0.3° |
| C3 | C4 | C5 | C10 | 179.8° | 179.7° |
| C3 | C4 | C5 | C6 | 179.7° | 179.8° |
| C3 | C4 | C5 | H5 | 0.3° | 0.3° |
| C3 | C4 | C10 | C9 | 179.6° | 180.0° |
| C3 | C4 | C10 | H10 | 0.4° | 0.0° |
| H3 | C3 | C4 | C5 | 21.2° | 141.6° |
| H3 | C3 | C4 | C10 | 159.0° | 38.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.5° |
| C4 | C5 | C6 | C7 | 0.4° | 0.5° |
| C4 | C5 | C6 | H6 | 179.6° | 179.7° |
| C5 | C4 | C10 | C9 | 0.1° | 0.3° |
| C5 | C4 | C10 | H10 | 179.9° | 179.7° |
| C10 | C4 | C5 | C6 | 0.1° | 0.5° |
| C10 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C10 | C9 | C7 | 0.3° | 0.0° |
| C4 | C10 | C9 | H10 | 180.0° | 180.0° |
| C4 | C10 | C9 | H9 | 179.7° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 179.2° | 179.7° |
| C5 | C6 | C7 | C9 | 0.9° | 0.2° |
| H5 | C5 | C6 | C7 | 179.6° | 180.0° |
| H5 | C5 | C6 | H6 | 0.4° | 0.1° |
| C6 | C7 | C8 | C9 | 179.9° | 179.9° |
| C6 | C7 | C8 | O | 0.4° | 0.0° |
| C6 | C7 | C8 | O1 | 180.0° | 180.0° |
| C6 | C7 | C9 | C10 | 0.8° | 0.0° |
| C6 | C7 | C9 | H9 | 179.2° | 180.0° |
| H6 | C6 | C7 | C8 | 0.8° | 0.1° |
| H6 | C6 | C7 | C9 | 179.1° | 179.9° |
| C7 | C8 | O | O1 | 179.5° | 180.0° |
| C7 | C8 | O | HO | 180.0° | 180.0° |
| C8 | C7 | C9 | C10 | 179.3° | 180.0° |
| C8 | C7 | C9 | H9 | 0.7° | 0.0° |
| C9 | C7 | C8 | O | 179.7° | 180.0° |
| C9 | C7 | C8 | O1 | 0.1° | 0.0° |
| C7 | C9 | C10 | H9 | 180.0° | 180.0° |
| C7 | C9 | C10 | H10 | 179.7° | 180.0° |
| O1 | C8 | O | HO | 0.5° | 0.0° |
| H9 | C9 | C10 | H10 | 0.3° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.4° | 0.0° |
| C11 | C12 | C13 | H13 | 179.6° | 179.9° |
| C12 | C11 | C16 | C15 | 0.3° | 0.6° |
| C12 | C11 | C16 | H16 | 179.7° | 179.9° |
| C16 | C11 | C12 | C13 | 0.4° | 0.5° |
| C16 | C11 | C12 | H12 | 179.6° | 179.6° |
| C11 | C16 | C15 | C14 | 0.3° | 0.2° |
| C11 | C16 | C15 | H16 | 180.0° | 179.5° |
| C11 | C16 | C15 | C17 | 179.7° | 179.8° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.4° | 0.4° |
| C12 | C13 | C14 | C22 | 179.8° | 179.4° |
| H12 | C12 | C13 | C14 | 179.6° | 179.9° |
| H12 | C12 | C13 | H13 | 0.4° | 0.0° |
| C13 | C14 | C15 | C22 | 179.8° | 179.8° |
| C13 | C14 | C15 | C16 | 0.3° | 0.3° |
| C13 | C14 | C15 | C17 | 179.7° | 179.2° |
| C13 | C14 | C22 | C21 | 173.3° | 162.4° |
| C13 | C14 | C22 | C23 | 52.2° | 77.4° |
| C13 | C14 | C22 | C24 | 67.0° | 41.9° |
| H13 | C13 | C14 | C15 | 179.6° | 179.7° |
| H13 | C13 | C14 | C22 | 0.2° | 0.5° |
| C14 | C15 | C16 | C17 | 179.4° | 179.5° |
| C14 | C15 | C16 | H16 | 179.7° | 179.7° |
| C14 | C15 | C17 | C18 | 138.2° | 102.2° |
| C14 | C15 | C17 | C19 | 102.6° | 138.3° |
| C14 | C15 | C17 | C20 | 18.7° | 18.1° |
| C15 | C14 | C22 | C21 | 6.5° | 17.9° |
| C15 | C14 | C22 | C23 | 127.6° | 102.4° |
| C15 | C14 | C22 | C24 | 113.2° | 138.3° |
| C22 | C14 | C15 | C16 | 179.9° | 179.5° |
| C22 | C14 | C15 | C17 | 0.5° | 1.0° |
| C14 | C22 | C21 | C20 | 33.4° | 51.1° |
| C14 | C22 | C21 | C23 | 122.4° | 120.2° |
| C14 | C22 | C21 | C24 | 121.1° | 120.4° |
| C14 | C22 | C21 | H211 | 91.9° | 170.9° |
| C14 | C22 | C21 | H212 | 158.6° | 68.7° |
| C14 | C22 | C23 | C24 | 119.9° | 119.5° |
| C14 | C22 | C23 | H231 | 54.8° | 58.9° |
| C14 | C22 | C23 | H232 | 180.0° | 178.9° |
| C14 | C22 | C23 | H233 | 54.8° | 61.1° |
| C14 | C22 | C24 | H241 | 54.7° | 58.8° |
| C14 | C22 | C24 | H242 | 180.0° | 61.2° |
| C14 | C22 | C24 | H243 | 54.7° | 178.8° |
| C16 | C15 | C17 | C18 | 41.2° | 77.3° |
| C16 | C15 | C17 | C19 | 78.0° | 42.2° |
| C16 | C15 | C17 | C20 | 160.7° | 162.4° |
| C17 | C15 | C16 | H16 | 0.3° | 0.8° |
| C15 | C17 | C18 | C19 | 121.9° | 119.5° |
| C15 | C17 | C18 | C20 | 122.0° | 121.1° |
| C15 | C17 | C19 | C20 | 123.7° | 121.1° |
| C15 | C17 | C18 | H181 | 54.7° | 60.0° |
| C15 | C17 | C18 | H182 | 180.0° | 180.0° |
| C15 | C17 | C18 | H183 | 54.7° | 60.0° |
| C15 | C17 | C19 | H191 | 54.7° | 60.0° |
| C15 | C17 | C19 | H192 | 180.0° | 60.0° |
| C15 | C17 | C19 | H193 | 54.7° | 180.0° |
| C15 | C17 | C20 | C21 | 45.2° | 51.2° |
| C15 | C17 | C20 | H201 | 170.5° | 68.5° |
| C15 | C17 | C20 | H202 | 80.1° | 171.0° |
| C18 | C17 | C19 | C20 | 116.1° | 119.5° |
| C17 | C18 | H181 | H182 | 123.6° | 120.0° |
| C17 | C18 | H181 | H183 | 118.2° | 120.0° |
| C17 | C18 | H182 | H183 | 125.3° | 120.0° |
| C18 | C17 | C19 | H191 | 174.9° | 59.5° |
| C18 | C17 | C19 | H192 | 59.8° | 179.5° |
| C18 | C17 | C19 | H193 | 65.5° | 60.5° |
| C18 | C17 | C20 | C21 | 165.5° | 69.1° |
| C18 | C17 | C20 | H201 | 69.2° | 171.2° |
| C18 | C17 | C20 | H202 | 40.3° | 50.7° |
| C19 | C17 | C18 | H181 | 67.2° | 59.4° |
| C19 | C17 | C18 | H182 | 58.1° | 60.6° |
| C19 | C17 | C18 | H183 | 176.6° | 179.5° |
| C17 | C19 | H191 | H192 | 125.7° | 120.1° |
| C17 | C19 | H191 | H193 | 117.1° | 120.0° |
| C17 | C19 | H192 | H193 | 125.3° | 120.0° |
| C19 | C17 | C20 | C21 | 78.5° | 171.5° |
| C19 | C17 | C20 | H201 | 46.8° | 51.7° |
| C19 | C17 | C20 | H202 | 156.3° | 68.8° |
| C20 | C17 | C18 | H181 | 176.7° | 178.9° |
| C20 | C17 | C18 | H182 | 58.0° | 58.9° |
| C20 | C17 | C18 | H183 | 67.3° | 61.1° |
| C20 | C17 | C19 | H191 | 68.9° | 178.9° |
| C20 | C17 | C19 | H192 | 56.3° | 61.0° |
| C20 | C17 | C19 | H193 | 178.4° | 58.9° |
| C17 | C20 | C21 | H201 | 125.3° | 119.8° |
| C17 | C20 | C21 | H202 | 125.3° | 119.7° |
| C17 | C20 | H201 | H202 | 116.5° | 120.5° |
| C17 | C20 | C21 | C22 | 54.4° | 69.8° |
| C17 | C20 | C21 | H211 | 70.9° | 170.4° |
| C17 | C20 | C21 | H212 | 179.6° | 49.9° |
| H181 | C18 | H182 | H183 | 109.4° | 120.0° |
| H191 | C19 | H192 | H193 | 109.5° | 119.9° |
| C21 | C20 | H201 | H202 | 116.5° | 120.5° |
| C20 | C21 | C22 | H211 | 125.3° | 119.8° |
| C20 | C21 | C22 | H212 | 125.3° | 119.7° |
| C20 | C21 | H211 | H212 | 116.1° | 120.5° |
| C20 | C21 | C22 | C23 | 155.8° | 69.2° |
| C20 | C21 | C22 | C24 | 87.7° | 171.5° |
| H201 | C20 | C21 | C22 | 179.6° | 49.9° |
| H201 | C20 | C21 | H211 | 54.4° | 69.9° |
| H201 | C20 | C21 | H212 | 55.1° | 169.6° |
| H202 | C20 | C21 | C22 | 70.9° | 170.4° |
| H202 | C20 | C21 | H211 | 163.8° | 50.6° |
| H202 | C20 | C21 | H212 | 54.3° | 69.9° |
| C22 | C21 | H211 | H212 | 116.1° | 120.5° |
| C21 | C22 | C23 | C24 | 115.7° | 119.4° |
| C21 | C22 | C23 | H231 | 179.2° | 180.0° |
| C21 | C22 | C23 | H232 | 55.6° | 60.0° |
| C21 | C22 | C23 | H233 | 69.6° | 60.0° |
| C21 | C22 | C24 | H241 | 68.8° | 180.0° |
| C21 | C22 | C24 | H242 | 56.5° | 60.0° |
| C21 | C22 | C24 | H243 | 178.3° | 59.9° |
| H211 | C21 | C22 | C23 | 30.5° | 50.6° |
| H211 | C21 | C22 | C24 | 147.0° | 68.7° |
| H212 | C21 | C22 | C23 | 78.9° | 171.1° |
| H212 | C21 | C22 | C24 | 37.6° | 51.8° |
| C22 | C23 | H231 | H232 | 124.3° | 120.0° |
| C22 | C23 | H231 | H233 | 117.9° | 119.9° |
| C22 | C23 | H232 | H233 | 125.3° | 120.0° |
| C23 | C22 | C24 | H241 | 175.1° | 60.6° |
| C23 | C22 | C24 | H242 | 59.6° | 179.4° |
| C23 | C22 | C24 | H243 | 65.6° | 59.4° |
| C24 | C22 | C23 | H231 | 65.1° | 60.6° |
| C24 | C22 | C23 | H232 | 60.1° | 59.4° |
| C24 | C22 | C23 | H233 | 174.7° | 179.5° |
| C22 | C24 | H241 | H242 | 123.9° | 120.0° |
| C22 | C24 | H241 | H243 | 118.1° | 120.0° |
| C22 | C24 | H242 | H243 | 125.3° | 120.0° |
| H231 | C23 | H232 | H233 | 109.5° | 120.0° |
| H241 | C24 | H242 | H243 | 109.4° | 120.0° |
