LTB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.25Å | |
| C1 | O2 | sing | 1.34Å | 1.26Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | O3 | sing | 1.43Å | 1.43Å | |
| C5 | C6 | sing | 1.51Å | 1.53Å | |
| C6 | C7 | doub | 1.33Å | 1.40Å | |
| C7 | C8 | sing | 1.46Å | 1.39Å | |
| C8 | C9 | doub | 1.35Å | 1.39Å | |
| C9 | C10 | sing | 1.46Å | 1.40Å | |
| C10 | C11 | doub | 1.33Å | 1.39Å | |
| C11 | C12 | sing | 1.51Å | 1.54Å | |
| C12 | O12 | sing | 1.43Å | 1.43Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.51Å | 1.40Å | |
| C14 | C15 | doub | 1.31Å | 1.40Å | |
| C15 | C16 | sing | 1.51Å | 1.40Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O3 | H3 | sing | 0.97Å | 0.95Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| O12 | HA | sing | 0.97Å | 0.95Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 125.5° | 120.0° |
| O1 | C1 | C2 | 116.9° | 120.0° |
| O2 | C1 | C2 | 117.6° | 120.0° |
| C1 | O2 | H2 | 109.5° | 117.0° |
| C1 | C2 | C3 | 112.0° | 109.5° |
| C1 | C2 | H21C | 108.6° | 109.5° |
| C1 | C2 | H22C | 108.7° | 109.5° |
| C2 | C3 | C4 | 111.1° | 109.5° |
| C3 | C2 | H21C | 108.7° | 109.5° |
| C3 | C2 | H22C | 108.6° | 109.5° |
| C2 | C3 | H31C | 108.9° | 109.5° |
| C2 | C3 | H32C | 108.9° | 109.5° |
| C3 | C4 | C5 | 112.3° | 109.5° |
| C4 | C3 | H31C | 108.9° | 109.5° |
| C4 | C3 | H32C | 108.9° | 109.5° |
| C3 | C4 | H41C | 108.5° | 109.5° |
| C3 | C4 | H42C | 108.5° | 109.5° |
| C4 | C5 | O3 | 110.0° | 109.5° |
| C4 | C5 | C6 | 108.4° | 109.4° |
| C5 | C4 | H41C | 108.6° | 109.5° |
| C5 | C4 | H42C | 108.5° | 109.5° |
| C4 | C5 | H5 | 109.7° | 109.5° |
| O3 | C5 | C6 | 109.1° | 109.5° |
| O3 | C5 | H5 | 109.0° | 109.5° |
| C5 | O3 | H3 | 109.5° | 114.0° |
| C5 | C6 | C7 | 124.6° | 120.0° |
| C6 | C5 | H5 | 110.6° | 109.5° |
| C5 | C6 | H6 | 117.7° | 120.0° |
| C6 | C7 | C8 | 123.9° | 120.0° |
| C7 | C6 | H6 | 117.7° | 120.0° |
| C6 | C7 | H7 | 118.1° | 120.0° |
| C7 | C8 | C9 | 119.2° | 120.0° |
| C8 | C7 | H7 | 118.0° | 120.0° |
| C7 | C8 | H8 | 120.4° | 120.0° |
| C8 | C9 | C10 | 125.7° | 120.0° |
| C9 | C8 | H8 | 120.4° | 120.0° |
| C8 | C9 | H9 | 117.1° | 120.0° |
| C9 | C10 | C11 | 126.0° | 120.0° |
| C10 | C9 | H9 | 117.1° | 120.0° |
| C9 | C10 | H10 | 117.0° | 120.0° |
| C10 | C11 | C12 | 119.5° | 120.0° |
| C11 | C10 | H10 | 117.0° | 120.0° |
| C10 | C11 | H11 | 120.3° | 120.0° |
| C11 | C12 | O12 | 107.8° | 109.5° |
| C11 | C12 | C13 | 110.1° | 109.5° |
| C12 | C11 | H11 | 120.2° | 120.0° |
| C11 | C12 | H12 | 110.2° | 109.5° |
| O12 | C12 | C13 | 109.5° | 109.4° |
| O12 | C12 | H12 | 110.7° | 109.5° |
| C12 | O12 | HA | 109.5° | 114.1° |
| C12 | C13 | C14 | 113.3° | 109.5° |
| C13 | C12 | H12 | 108.5° | 109.4° |
| C12 | C13 | H131 | 108.2° | 109.4° |
| C12 | C13 | H132 | 108.2° | 109.5° |
| C13 | C14 | C15 | 125.4° | 120.0° |
| C14 | C13 | H131 | 108.3° | 109.4° |
| C14 | C13 | H132 | 108.2° | 109.5° |
| C13 | C14 | H14 | 117.3° | 120.0° |
| C14 | C15 | C16 | 126.0° | 120.0° |
| C15 | C14 | H14 | 117.3° | 120.0° |
| C14 | C15 | H15 | 117.0° | 120.0° |
| C15 | C16 | C17 | 113.4° | 109.5° |
| C16 | C15 | H15 | 117.0° | 120.0° |
| C15 | C16 | H161 | 108.2° | 109.5° |
| C15 | C16 | H162 | 108.2° | 109.5° |
| C16 | C17 | C18 | 113.1° | 109.5° |
| C17 | C16 | H161 | 108.2° | 109.5° |
| C17 | C16 | H162 | 108.2° | 109.5° |
| C16 | C17 | H171 | 108.3° | 109.4° |
| C16 | C17 | H172 | 108.3° | 109.5° |
| C17 | C18 | C19 | 110.9° | 109.5° |
| C18 | C17 | H171 | 108.3° | 109.5° |
| C18 | C17 | H172 | 108.3° | 109.5° |
| C17 | C18 | H181 | 109.0° | 109.5° |
| C17 | C18 | H182 | 109.0° | 109.5° |
| C18 | C19 | C20 | 111.4° | 109.5° |
| C19 | C18 | H181 | 109.0° | 109.5° |
| C19 | C18 | H182 | 109.0° | 109.5° |
| C18 | C19 | H191 | 108.9° | 109.4° |
| C18 | C19 | H192 | 108.9° | 109.5° |
| C20 | C19 | H191 | 108.8° | 109.5° |
| C20 | C19 | H192 | 108.8° | 109.5° |
| C19 | C20 | H201 | 109.5° | 109.5° |
| C19 | C20 | H202 | 109.5° | 109.5° |
| C19 | C20 | H203 | 109.5° | 109.5° |
| H21C | C2 | H22C | 110.3° | 109.5° |
| H31C | C3 | H32C | 110.0° | 109.4° |
| H41C | C4 | H42C | 110.4° | 109.4° |
| H131 | C13 | H132 | 110.7° | 109.5° |
| H161 | C16 | H162 | 110.7° | 109.4° |
| H171 | C17 | H172 | 110.7° | 109.5° |
| H181 | C18 | H182 | 110.0° | 109.4° |
| H191 | C19 | H192 | 110.1° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.4° |
| H201 | C20 | H203 | 109.4° | 109.5° |
| H202 | C20 | H203 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | C2 | 179.3° | 179.8° |
| O1 | C1 | C2 | C3 | 132.6° | 0.0° |
| O1 | C1 | O2 | H2 | 0.0° | 0.1° |
| O1 | C1 | C2 | H21C | 107.5° | 120.0° |
| O1 | C1 | C2 | H22C | 12.5° | 120.0° |
| O2 | C1 | C2 | C3 | 46.9° | 179.8° |
| O2 | C1 | C2 | H21C | 73.1° | 60.2° |
| O2 | C1 | C2 | H22C | 166.9° | 59.8° |
| C1 | C2 | C3 | H21C | 120.0° | 120.0° |
| C1 | C2 | C3 | H22C | 120.0° | 120.0° |
| C1 | C2 | C3 | C4 | 60.8° | 180.0° |
| C2 | C1 | O2 | H2 | 179.4° | 179.7° |
| C1 | C2 | H21C | H22C | 119.0° | 120.0° |
| C1 | C2 | C3 | H31C | 59.2° | 60.0° |
| C1 | C2 | C3 | H32C | 179.2° | 60.0° |
| C2 | C3 | C4 | H31C | 120.0° | 120.0° |
| C2 | C3 | C4 | H32C | 120.0° | 120.0° |
| C2 | C3 | C4 | C5 | 167.5° | 180.0° |
| C3 | C2 | H21C | H22C | 119.0° | 120.0° |
| C2 | C3 | H31C | H32C | 119.3° | 120.0° |
| C2 | C3 | C4 | H41C | 72.5° | 60.0° |
| C2 | C3 | C4 | H42C | 47.5° | 60.0° |
| C3 | C4 | C5 | H41C | 120.0° | 120.0° |
| C3 | C4 | C5 | H42C | 120.0° | 120.0° |
| C3 | C4 | C5 | O3 | 64.1° | 65.0° |
| C3 | C4 | C5 | C6 | 176.6° | 175.0° |
| C4 | C3 | C2 | H21C | 179.2° | 60.0° |
| C4 | C3 | C2 | H22C | 59.2° | 60.0° |
| C4 | C3 | H31C | H32C | 119.4° | 120.0° |
| C3 | C4 | H41C | H42C | 118.8° | 120.0° |
| C3 | C4 | C5 | H5 | 55.8° | 55.0° |
| C4 | C5 | O3 | C6 | 118.8° | 120.0° |
| C4 | C5 | O3 | H5 | 120.3° | 120.0° |
| C4 | C5 | C6 | H5 | 120.3° | 120.0° |
| C4 | C5 | C6 | C7 | 127.5° | 115.0° |
| C5 | C4 | C3 | H31C | 47.5° | 60.0° |
| C5 | C4 | C3 | H32C | 72.5° | 60.0° |
| C5 | C4 | H41C | H42C | 118.9° | 120.0° |
| C4 | C5 | O3 | H3 | 180.0° | 65.0° |
| C4 | C5 | C6 | H6 | 52.5° | 65.1° |
| O3 | C5 | C6 | H5 | 119.9° | 120.0° |
| O3 | C5 | C6 | C7 | 112.7° | 125.0° |
| O3 | C5 | C4 | H41C | 175.9° | 175.0° |
| O3 | C5 | C4 | H42C | 55.9° | 55.0° |
| O3 | C5 | C6 | H6 | 67.3° | 54.9° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 1.3° | 6.1° |
| C6 | C5 | C4 | H41C | 56.6° | 55.0° |
| C6 | C5 | C4 | H42C | 63.4° | 65.0° |
| C6 | C5 | O3 | H3 | 61.2° | 55.0° |
| C5 | C6 | C7 | H7 | 178.6° | 173.9° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 179.7° | 175.2° |
| C7 | C6 | C5 | H5 | 7.2° | 5.0° |
| C6 | C7 | C8 | H8 | 0.3° | 4.8° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 178.6° | 180.0° |
| C8 | C7 | C6 | H6 | 178.7° | 174.0° |
| C7 | C8 | C9 | H9 | 1.5° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 179.6° | 180.0° |
| C9 | C8 | C7 | H7 | 0.3° | 4.9° |
| C8 | C9 | C10 | H10 | 0.4° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 179.0° | 180.0° |
| C10 | C9 | C8 | H8 | 1.4° | 0.0° |
| C9 | C10 | C11 | H11 | 1.0° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | O12 | 139.3° | 120.0° |
| C10 | C11 | C12 | C13 | 101.2° | 120.0° |
| C11 | C10 | C9 | H9 | 0.4° | 0.0° |
| C10 | C11 | C12 | H12 | 18.4° | 0.1° |
| C11 | C12 | O12 | C13 | 119.8° | 120.0° |
| C11 | C12 | O12 | H12 | 120.6° | 120.1° |
| C11 | C12 | C13 | H12 | 120.6° | 120.0° |
| C11 | C12 | C13 | C14 | 68.3° | 175.0° |
| C12 | C11 | C10 | H10 | 1.0° | 0.0° |
| C11 | C12 | O12 | HA | 180.0° | 60.0° |
| C11 | C12 | C13 | H131 | 51.8° | 55.1° |
| C11 | C12 | C13 | H132 | 171.7° | 65.0° |
| O12 | C12 | C13 | H12 | 121.0° | 120.1° |
| O12 | C12 | C13 | C14 | 173.3° | 65.0° |
| O12 | C12 | C11 | H11 | 40.7° | 60.0° |
| O12 | C12 | C13 | H131 | 66.6° | 175.0° |
| O12 | C12 | C13 | H132 | 53.3° | 55.0° |
| C12 | C13 | C14 | H131 | 120.0° | 119.9° |
| C12 | C13 | C14 | H132 | 120.0° | 120.0° |
| C12 | C13 | C14 | C15 | 171.1° | 127.2° |
| C13 | C12 | C11 | H11 | 78.8° | 60.0° |
| C13 | C12 | O12 | HA | 60.1° | 60.0° |
| C12 | C13 | H131 | H132 | 118.4° | 120.0° |
| C12 | C13 | C14 | H14 | 8.9° | 52.8° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.2° | 7.5° |
| C14 | C13 | C12 | H12 | 52.4° | 55.0° |
| C14 | C13 | H131 | H132 | 118.5° | 120.0° |
| C13 | C14 | C15 | H15 | 179.8° | 172.4° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 163.9° | 127.2° |
| C15 | C14 | C13 | H131 | 51.1° | 7.2° |
| C15 | C14 | C13 | H132 | 68.9° | 112.8° |
| C14 | C15 | C16 | H161 | 43.9° | 7.2° |
| C14 | C15 | C16 | H162 | 76.1° | 112.8° |
| C15 | C16 | C17 | H161 | 120.0° | 120.0° |
| C15 | C16 | C17 | H162 | 120.0° | 120.0° |
| C15 | C16 | C17 | C18 | 136.9° | 180.0° |
| C16 | C15 | C14 | H14 | 179.7° | 172.5° |
| C15 | C16 | H161 | H162 | 118.4° | 120.0° |
| C15 | C16 | C17 | H171 | 103.1° | 60.0° |
| C15 | C16 | C17 | H172 | 16.9° | 60.0° |
| C16 | C17 | C18 | H171 | 120.0° | 119.9° |
| C16 | C17 | C18 | H172 | 120.0° | 120.0° |
| C16 | C17 | C18 | C19 | 171.5° | NaN° |
| C17 | C16 | C15 | H15 | 16.1° | 52.8° |
| C17 | C16 | H161 | H162 | 118.4° | 120.0° |
| C16 | C17 | H171 | H172 | 118.5° | 120.0° |
| C16 | C17 | C18 | H181 | 68.5° | 60.0° |
| C16 | C17 | C18 | H182 | 51.5° | 60.0° |
| C17 | C18 | C19 | H181 | 120.0° | 120.0° |
| C17 | C18 | C19 | H182 | 120.0° | 120.0° |
| C17 | C18 | C19 | C20 | 165.8° | NaN° |
| C18 | C17 | C16 | H161 | 16.9° | 60.0° |
| C18 | C17 | C16 | H162 | 103.1° | 60.0° |
| C18 | C17 | H171 | H172 | 118.5° | 120.0° |
| C17 | C18 | H181 | H182 | 119.4° | 120.0° |
| C17 | C18 | C19 | H191 | 74.2° | 60.0° |
| C17 | C18 | C19 | H192 | 45.8° | 60.0° |
| C18 | C19 | C20 | H191 | 120.0° | 119.9° |
| C18 | C19 | C20 | H192 | 120.0° | 120.0° |
| C19 | C18 | C17 | H171 | 51.6° | 60.1° |
| C19 | C18 | C17 | H172 | 68.5° | 60.0° |
| C19 | C18 | H181 | H182 | 119.4° | 120.0° |
| C18 | C19 | H191 | H192 | 119.3° | 120.0° |
| C18 | C19 | C20 | H201 | 180.0° | 60.0° |
| C18 | C19 | C20 | H202 | 60.0° | 60.0° |
| C18 | C19 | C20 | H203 | 60.0° | 180.0° |
| C20 | C19 | C18 | H181 | 45.8° | 60.0° |
| C20 | C19 | C18 | H182 | 74.2° | 60.0° |
| C20 | C19 | H191 | H192 | 119.2° | 120.0° |
| C19 | C20 | H201 | H202 | 120.0° | 120.0° |
| C19 | C20 | H201 | H203 | 120.0° | 120.0° |
| C19 | C20 | H202 | H203 | 120.0° | 120.0° |
| H21C | C2 | C3 | H31C | 60.8° | 180.0° |
| H21C | C2 | C3 | H32C | 59.2° | 60.0° |
| H22C | C2 | C3 | H31C | 179.2° | 60.0° |
| H22C | C2 | C3 | H32C | 60.8° | 180.0° |
| H31C | C3 | C4 | H41C | 167.5° | 180.0° |
| H31C | C3 | C4 | H42C | 72.5° | 60.0° |
| H32C | C3 | C4 | H41C | 47.5° | 60.1° |
| H32C | C3 | C4 | H42C | 167.4° | 180.0° |
| H41C | C4 | C5 | H5 | 64.2° | 65.0° |
| H42C | C4 | C5 | H5 | 175.8° | 175.1° |
| H5 | C5 | O3 | H3 | 59.7° | 175.0° |
| H5 | C5 | C6 | H6 | 172.8° | 174.9° |
| H6 | C6 | C7 | H7 | 1.3° | 6.0° |
| H7 | C7 | C8 | H8 | 179.7° | 175.2° |
| H8 | C8 | C9 | H9 | 178.6° | 179.9° |
| H9 | C9 | C10 | H10 | 179.6° | 179.9° |
| H10 | C10 | C11 | H11 | 179.0° | 179.9° |
| H11 | C11 | C12 | H12 | 161.6° | 179.9° |
| H12 | C12 | O12 | HA | 59.4° | 179.9° |
| H12 | C12 | C13 | H131 | 172.4° | 64.9° |
| H12 | C12 | C13 | H132 | 67.7° | 175.0° |
| H131 | C13 | C14 | H14 | 128.9° | 172.7° |
| H132 | C13 | C14 | H14 | 111.1° | 67.2° |
| H14 | C14 | C15 | H15 | 0.3° | 7.5° |
| H15 | C15 | C16 | H161 | 136.1° | 172.8° |
| H15 | C15 | C16 | H162 | 103.8° | 67.2° |
| H161 | C16 | C17 | H171 | 136.9° | 180.0° |
| H161 | C16 | C17 | H172 | 103.1° | 60.0° |
| H162 | C16 | C17 | H171 | 16.9° | 60.0° |
| H162 | C16 | C17 | H172 | 136.9° | 180.0° |
| H171 | C17 | C18 | H181 | 171.6° | 179.9° |
| H171 | C17 | C18 | H182 | 68.4° | 60.0° |
| H172 | C17 | C18 | H181 | 51.5° | 60.0° |
| H172 | C17 | C18 | H182 | 171.5° | 180.0° |
| H181 | C18 | C19 | H191 | 165.8° | 180.0° |
| H181 | C18 | C19 | H192 | 74.2° | 60.0° |
| H182 | C18 | C19 | H191 | 45.8° | 60.0° |
| H182 | C18 | C19 | H192 | 165.8° | 180.0° |
| H191 | C19 | C20 | H201 | 60.0° | 60.0° |
| H191 | C19 | C20 | H202 | 180.0° | 179.9° |
| H191 | C19 | C20 | H203 | 60.0° | 60.0° |
| H192 | C19 | C20 | H201 | 60.0° | 180.0° |
| H192 | C19 | C20 | H202 | 60.0° | 60.0° |
| H192 | C19 | C20 | H203 | 180.0° | 60.0° |
| H201 | C20 | H202 | H203 | 120.0° | 120.0° |
