LEG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | C24 | sing | 1.53Å | 1.53Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H273 | sing | 1.09Å | 1.10Å | |
| C24 | C21 | sing | 1.53Å | 1.54Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C21 | C18 | sing | 1.53Å | 1.53Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C18 | C15 | sing | 1.53Å | 1.52Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C15 | C14 | sing | 1.53Å | 1.55Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C14 | C1 | sing | 1.51Å | 1.51Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C1 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C11 | sing | 1.48Å | 1.52Å | |
| C11 | O13 | doub | 1.22Å | 1.22Å | |
| C11 | C12 | sing | 1.47Å | 1.40Å | |
| C12 | C33 | doub | 1.33Å | 1.38Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C33 | H331 | sing | 1.08Å | 1.08Å | |
| C33 | H332 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C27 | H271 | 109.5° | 109.4° |
| C24 | C27 | H272 | 109.5° | 109.4° |
| C24 | C27 | H273 | 109.5° | 109.5° |
| C27 | C24 | C21 | 111.1° | 109.5° |
| C27 | C24 | H241 | 108.9° | 109.5° |
| C27 | C24 | H242 | 108.5° | 109.5° |
| H271 | C27 | H272 | 109.5° | 109.5° |
| H271 | C27 | H273 | 109.4° | 109.4° |
| H272 | C27 | H273 | 109.5° | 109.5° |
| C21 | C24 | H241 | 108.9° | 109.4° |
| C21 | C24 | H242 | 108.5° | 109.5° |
| C24 | C21 | C18 | 112.4° | 109.5° |
| C24 | C21 | H211 | 108.5° | 109.4° |
| C24 | C21 | H212 | 107.8° | 109.5° |
| H241 | C24 | H242 | 110.8° | 109.5° |
| C18 | C21 | H211 | 108.5° | 109.5° |
| C18 | C21 | H212 | 107.8° | 109.5° |
| C21 | C18 | C15 | 110.3° | 109.5° |
| C21 | C18 | H181 | 109.2° | 109.4° |
| C21 | C18 | H182 | 109.0° | 109.4° |
| H211 | C21 | H212 | 111.8° | 109.4° |
| C15 | C18 | H181 | 109.2° | 109.5° |
| C15 | C18 | H182 | 109.0° | 109.5° |
| C18 | C15 | C14 | 110.5° | 109.4° |
| C18 | C15 | H151 | 109.1° | 109.5° |
| C18 | C15 | H152 | 108.9° | 109.5° |
| H181 | C18 | H182 | 110.1° | 109.5° |
| C14 | C15 | H151 | 109.1° | 109.5° |
| C14 | C15 | H152 | 108.9° | 109.5° |
| C15 | C14 | C1 | 111.9° | 109.5° |
| C15 | C14 | H141 | 108.7° | 109.4° |
| C15 | C14 | H142 | 108.1° | 109.5° |
| H151 | C15 | H152 | 110.3° | 109.5° |
| C1 | C14 | H141 | 108.7° | 109.4° |
| C1 | C14 | H142 | 108.2° | 109.5° |
| C14 | C1 | C2 | 119.9° | 119.9° |
| C14 | C1 | C6 | 121.2° | 119.8° |
| H141 | C14 | H142 | 111.3° | 109.5° |
| C2 | C1 | C6 | 119.0° | 120.3° |
| C1 | C2 | C3 | 120.6° | 120.2° |
| C1 | C2 | H2 | 119.7° | 119.9° |
| C1 | C6 | C5 | 120.4° | 120.2° |
| C1 | C6 | H6 | 119.8° | 119.9° |
| C5 | C6 | H6 | 119.8° | 119.9° |
| C6 | C5 | C4 | 121.0° | 119.8° |
| C6 | C5 | H5 | 119.5° | 120.1° |
| C4 | C5 | H5 | 119.5° | 120.1° |
| C5 | C4 | C3 | 118.5° | 119.7° |
| C5 | C4 | C11 | 120.4° | 120.1° |
| C3 | C2 | H2 | 119.7° | 119.9° |
| C2 | C3 | C4 | 120.5° | 119.8° |
| C2 | C3 | H3 | 119.7° | 120.1° |
| C4 | C3 | H3 | 119.7° | 120.0° |
| C3 | C4 | C11 | 121.1° | 120.2° |
| C4 | C11 | O13 | 121.0° | 120.0° |
| C4 | C11 | C12 | 120.0° | 120.0° |
| O13 | C11 | C12 | 119.0° | 120.0° |
| C11 | C12 | C33 | 120.5° | 120.0° |
| C11 | C12 | H12 | 119.8° | 120.0° |
| C33 | C12 | H12 | 119.8° | 120.0° |
| C12 | C33 | H331 | 109.1° | 120.0° |
| C12 | C33 | H332 | 125.5° | 120.0° |
| H331 | C33 | H332 | 125.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C27 | H271 | H272 | 120.0° | 120.0° |
| C24 | C27 | H271 | H273 | 120.0° | 120.0° |
| C24 | C27 | H272 | H273 | 120.0° | 120.0° |
| C27 | C24 | C21 | H241 | 120.0° | 120.0° |
| C27 | C24 | C21 | H242 | 119.3° | 120.0° |
| C27 | C24 | H241 | H242 | 119.3° | 120.0° |
| C27 | C24 | C21 | C18 | 71.3° | 180.0° |
| C27 | C24 | C21 | H211 | 48.7° | 60.0° |
| C27 | C24 | C21 | H212 | 170.0° | 60.0° |
| H271 | C27 | H272 | H273 | 120.0° | 120.0° |
| H271 | C27 | C24 | C21 | 90.2° | 60.0° |
| H271 | C27 | C24 | H241 | 29.8° | 179.9° |
| H271 | C27 | C24 | H242 | 150.5° | 60.1° |
| H272 | C27 | C24 | C21 | 29.9° | 180.0° |
| H272 | C27 | C24 | H241 | 149.9° | 60.0° |
| H272 | C27 | C24 | H242 | 89.4° | 60.0° |
| H273 | C27 | C24 | C21 | 149.9° | 59.9° |
| H273 | C27 | C24 | H241 | 90.1° | 60.0° |
| H273 | C27 | C24 | H242 | 30.6° | 180.0° |
| C21 | C24 | H241 | H242 | 119.3° | 120.0° |
| C24 | C21 | C18 | H211 | 120.0° | 120.0° |
| C24 | C21 | C18 | H212 | 118.7° | 120.1° |
| C24 | C21 | H211 | H212 | 118.8° | 120.0° |
| C24 | C21 | C18 | C15 | 128.0° | 180.0° |
| C24 | C21 | C18 | H181 | 112.0° | 60.0° |
| C24 | C21 | C18 | H182 | 8.3° | 60.0° |
| H241 | C24 | C21 | C18 | 168.7° | 60.0° |
| H241 | C24 | C21 | H211 | 71.3° | 180.0° |
| H241 | C24 | C21 | H212 | 50.0° | 60.0° |
| H242 | C24 | C21 | C18 | 48.0° | 60.0° |
| H242 | C24 | C21 | H211 | 168.0° | 60.1° |
| H242 | C24 | C21 | H212 | 70.7° | 180.0° |
| C18 | C21 | H211 | H212 | 118.8° | 120.0° |
| C21 | C18 | C15 | H181 | 120.0° | 119.9° |
| C21 | C18 | C15 | H182 | 119.7° | 120.0° |
| C21 | C18 | H181 | H182 | 119.7° | 119.9° |
| C21 | C18 | C15 | C14 | 119.2° | 180.0° |
| C21 | C18 | C15 | H151 | 0.8° | 60.0° |
| C21 | C18 | C15 | H152 | 121.3° | 60.0° |
| H211 | C21 | C18 | C15 | 8.0° | 60.0° |
| H211 | C21 | C18 | H181 | 128.0° | 180.0° |
| H211 | C21 | C18 | H182 | 111.7° | 60.0° |
| H212 | C21 | C18 | C15 | 113.3° | 59.9° |
| H212 | C21 | C18 | H181 | 6.7° | 60.0° |
| H212 | C21 | C18 | H182 | 127.1° | 180.0° |
| C15 | C18 | H181 | H182 | 119.7° | 120.1° |
| C18 | C15 | C14 | H151 | 120.0° | 120.0° |
| C18 | C15 | C14 | H152 | 119.5° | 120.0° |
| C18 | C15 | H151 | H152 | 119.6° | 120.0° |
| C18 | C15 | C14 | C1 | 174.5° | 180.0° |
| C18 | C15 | C14 | H141 | 65.5° | 60.1° |
| C18 | C15 | C14 | H142 | 55.5° | 60.0° |
| H181 | C18 | C15 | C14 | 120.8° | 60.1° |
| H181 | C18 | C15 | H151 | 119.2° | 179.9° |
| H181 | C18 | C15 | H152 | 1.3° | 60.0° |
| H182 | C18 | C15 | C14 | 0.5° | 60.0° |
| H182 | C18 | C15 | H151 | 120.5° | 60.0° |
| H182 | C18 | C15 | H152 | 119.0° | 179.9° |
| C14 | C15 | H151 | H152 | 119.6° | 120.1° |
| C15 | C14 | C1 | H141 | 120.0° | 119.9° |
| C15 | C14 | C1 | H142 | 119.0° | 120.1° |
| C15 | C14 | H141 | H142 | 119.0° | 120.1° |
| C15 | C14 | C1 | C2 | 97.6° | 90.0° |
| C15 | C14 | C1 | C6 | 84.5° | 89.7° |
| H151 | C15 | C14 | C1 | 54.5° | 60.0° |
| H151 | C15 | C14 | H141 | 174.5° | 180.0° |
| H151 | C15 | C14 | H142 | 64.5° | 60.0° |
| H152 | C15 | C14 | C1 | 65.9° | 60.0° |
| H152 | C15 | C14 | H141 | 54.1° | 59.9° |
| H152 | C15 | C14 | H142 | 175.1° | 180.0° |
| C1 | C14 | H141 | H142 | 119.0° | 120.0° |
| C14 | C1 | C2 | C6 | 178.0° | 179.7° |
| C14 | C1 | C6 | C5 | 178.2° | 179.9° |
| C14 | C1 | C6 | H6 | 1.8° | 0.1° |
| C14 | C1 | C2 | C3 | 178.1° | 180.0° |
| C14 | C1 | C2 | H2 | 1.9° | 0.0° |
| H141 | C14 | C1 | C2 | 142.4° | 30.0° |
| H141 | C14 | C1 | C6 | 35.5° | 150.4° |
| H142 | C14 | C1 | C2 | 21.4° | 150.0° |
| H142 | C14 | C1 | C6 | 156.5° | 30.3° |
| C2 | C1 | C6 | C5 | 0.2° | 0.4° |
| C2 | C1 | C6 | H6 | 179.7° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C1 | C2 | C3 | H3 | 179.6° | 180.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 0.7° | 0.1° |
| C1 | C6 | C5 | H5 | 179.3° | 179.9° |
| C6 | C1 | C2 | C3 | 0.1° | 0.3° |
| C6 | C1 | C2 | H2 | 179.9° | 179.7° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 1.0° | 0.3° |
| C6 | C5 | C4 | C11 | 179.7° | 180.0° |
| H6 | C6 | C5 | C4 | 179.3° | 180.0° |
| H6 | C6 | C5 | H5 | 0.7° | 0.0° |
| C5 | C4 | C3 | C2 | 0.9° | 0.3° |
| C5 | C4 | C3 | C11 | 178.7° | 179.7° |
| C5 | C4 | C3 | H3 | 179.1° | 179.7° |
| C5 | C4 | C11 | O13 | 53.8° | 0.0° |
| C5 | C4 | C11 | C12 | 125.8° | 180.0° |
| H5 | C5 | C4 | C3 | 179.0° | 179.7° |
| H5 | C5 | C4 | C11 | 0.3° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C11 | 179.5° | 180.0° |
| H2 | C2 | C3 | C4 | 179.5° | 180.0° |
| H2 | C2 | C3 | H3 | 0.5° | 0.0° |
| C3 | C4 | C11 | O13 | 124.8° | 179.8° |
| C3 | C4 | C11 | C12 | 55.6° | 0.3° |
| H3 | C3 | C4 | C11 | 0.4° | 0.0° |
| C4 | C11 | O13 | C12 | 179.6° | 179.9° |
| C4 | C11 | C12 | C33 | 138.0° | 180.0° |
| C4 | C11 | C12 | H12 | 42.1° | 0.1° |
| O13 | C11 | C12 | C33 | 42.4° | 0.0° |
| O13 | C11 | C12 | H12 | 137.6° | 180.0° |
| C11 | C12 | C33 | H12 | 180.0° | 180.0° |
| C11 | C12 | C33 | H331 | 180.0° | 0.0° |
| C11 | C12 | C33 | H332 | 0.0° | 180.0° |
| C12 | C33 | H331 | H332 | 180.0° | 180.0° |
| H12 | C12 | C33 | H331 | 0.1° | 180.0° |
| H12 | C12 | C33 | H332 | 180.0° | 0.1° |
