AOE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | HC1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | HC2 | sing | 1.08Å | 1.10Å | |
| C3 | O3 | sing | 1.36Å | 1.39Å | |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | HC4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C5 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C6 | HC61 | sing | 1.09Å | 1.12Å | |
| C6 | HC62 | sing | 1.09Å | 1.11Å | |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| C7 | C19 | sing | 1.53Å | 1.56Å | |
| C7 | HC7 | sing | 1.09Å | 1.11Å | |
| C8 | C9 | sing | 1.53Å | 1.55Å | |
| C8 | C14 | sing | 1.52Å | 1.55Å | |
| C8 | HC8 | sing | 1.09Å | 1.11Å | |
| C9 | C10 | sing | 1.50Å | 1.50Å | |
| C9 | C11 | sing | 1.52Å | 1.55Å | |
| C9 | HC9 | sing | 1.09Å | 1.12Å | |
| C11 | C12 | sing | 1.54Å | 1.55Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C12 | C13 | sing | 1.51Å | 1.54Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C13 | C14 | sing | 1.55Å | 1.55Å | |
| C13 | C17 | sing | 1.52Å | 1.54Å | |
| C13 | C18 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.56Å | |
| C14 | HC41 | sing | 1.09Å | 1.12Å | |
| C15 | C16 | sing | 1.55Å | 1.54Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C16 | C17 | sing | 1.55Å | 1.55Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C17 | O17 | sing | 1.43Å | 1.40Å | |
| C17 | HC71 | sing | 1.09Å | 1.11Å | |
| C18 | H181 | sing | 1.09Å | 1.12Å | |
| C18 | H182 | sing | 1.09Å | 1.11Å | |
| C18 | H183 | sing | 1.09Å | 1.11Å | |
| O17 | HO71 | sing | 0.97Å | 0.95Å | |
| C19 | C20 | sing | 1.53Å | 1.54Å | |
| C19 | H191 | sing | 1.09Å | 1.12Å | |
| C19 | H192 | sing | 1.09Å | 1.11Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C20 | H201 | sing | 1.09Å | 1.11Å | |
| C20 | H202 | sing | 1.09Å | 1.11Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C21 | H211 | sing | 1.09Å | 1.11Å | |
| C21 | H212 | sing | 1.09Å | 1.12Å | |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| C22 | H221 | sing | 1.09Å | 1.11Å | |
| C22 | H222 | sing | 1.09Å | 1.11Å | |
| C23 | C24 | sing | 1.53Å | 1.54Å | |
| C23 | H231 | sing | 1.09Å | 1.12Å | |
| C23 | H232 | sing | 1.09Å | 1.11Å | |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| C24 | H241 | sing | 1.09Å | 1.11Å | |
| C24 | H242 | sing | 1.09Å | 1.11Å | |
| C25 | C26 | sing | 1.53Å | 1.55Å | |
| C25 | H251 | sing | 1.09Å | 1.11Å | |
| C25 | H252 | sing | 1.09Å | 1.11Å | |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| C26 | H261 | sing | 1.09Å | 1.12Å | |
| C26 | H262 | sing | 1.09Å | 1.12Å | |
| C27 | C28 | sing | 1.53Å | 1.55Å | |
| C27 | H271 | sing | 1.09Å | 1.11Å | |
| C27 | H272 | sing | 1.09Å | 1.11Å | |
| C28 | C29 | sing | 1.51Å | 1.55Å | |
| C28 | H281 | sing | 1.09Å | 1.12Å | |
| C28 | H282 | sing | 1.09Å | 1.11Å | |
| C29 | O29 | doub | 1.21Å | 1.23Å | |
| C29 | N29 | sing | 1.35Å | 1.35Å | |
| N29 | C30 | sing | 1.46Å | 1.45Å | |
| N29 | C31 | sing | 1.46Å | 1.46Å | |
| C30 | H301 | sing | 1.09Å | 1.11Å | |
| C30 | H302 | sing | 1.09Å | 1.12Å | |
| C30 | H303 | sing | 1.09Å | 1.12Å | |
| C31 | C32 | sing | 1.53Å | 1.52Å | |
| C31 | H311 | sing | 1.09Å | 1.11Å | |
| C31 | H312 | sing | 1.09Å | 1.12Å | |
| C32 | C33 | sing | 1.53Å | 1.53Å | |
| C32 | H321 | sing | 1.09Å | 1.12Å | |
| C32 | H322 | sing | 1.09Å | 1.12Å | |
| C33 | C34 | sing | 1.53Å | 1.54Å | |
| C33 | H331 | sing | 1.09Å | 1.12Å | |
| C33 | H332 | sing | 1.09Å | 1.11Å | |
| C34 | H341 | sing | 1.09Å | 1.12Å | |
| C34 | H342 | sing | 1.09Å | 1.12Å | |
| C34 | H343 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C10 | 121.8° | 120.7° |
| C2 | C1 | HC1 | 119.1° | 119.7° |
| C1 | C2 | C3 | 120.8° | 119.7° |
| C1 | C2 | HC2 | 119.6° | 120.2° |
| C10 | C1 | HC1 | 119.1° | 119.6° |
| C1 | C10 | C5 | 116.9° | 119.8° |
| C1 | C10 | C9 | 121.1° | 118.4° |
| C3 | C2 | HC2 | 119.6° | 120.1° |
| C2 | C3 | O3 | 123.3° | 120.2° |
| C2 | C3 | C4 | 117.8° | 119.6° |
| O3 | C3 | C4 | 118.9° | 120.2° |
| C3 | O3 | HO3 | 123.4° | 106.8° |
| C3 | C4 | C5 | 123.1° | 120.6° |
| C3 | C4 | HC4 | 118.5° | 119.6° |
| C5 | C4 | HC4 | 118.5° | 119.8° |
| C4 | C5 | C6 | 117.1° | 117.6° |
| C4 | C5 | C10 | 119.7° | 119.6° |
| C6 | C5 | C10 | 123.2° | 122.8° |
| C5 | C6 | C7 | 111.1° | 111.3° |
| C5 | C6 | HC61 | 111.6° | 109.1° |
| C5 | C6 | HC62 | 111.6° | 109.1° |
| C5 | C10 | C9 | 121.9° | 121.8° |
| C7 | C6 | HC61 | 111.6° | 109.1° |
| C7 | C6 | HC62 | 111.6° | 109.2° |
| C6 | C7 | C8 | 111.8° | 108.3° |
| C6 | C7 | C19 | 107.7° | 109.8° |
| C6 | C7 | HC7 | 110.0° | 109.7° |
| HC61 | C6 | HC62 | 98.8° | 109.0° |
| C8 | C7 | C19 | 107.3° | 109.7° |
| C8 | C7 | HC7 | 110.0° | 109.7° |
| C7 | C8 | C9 | 107.7° | 107.8° |
| C7 | C8 | C14 | 109.7° | 111.3° |
| C7 | C8 | HC8 | 111.6° | 110.5° |
| C19 | C7 | HC7 | 110.0° | 109.7° |
| C7 | C19 | C20 | 105.8° | 109.5° |
| C7 | C19 | H191 | 113.6° | 109.5° |
| C7 | C19 | H192 | 113.6° | 109.5° |
| C9 | C8 | C14 | 104.3° | 106.9° |
| C9 | C8 | HC8 | 111.6° | 110.4° |
| C8 | C9 | C10 | 110.6° | 110.4° |
| C8 | C9 | C11 | 109.2° | 110.8° |
| C8 | C9 | HC9 | 108.0° | 107.8° |
| C14 | C8 | HC8 | 111.6° | 109.9° |
| C8 | C14 | C13 | 108.9° | 105.8° |
| C8 | C14 | C15 | 113.9° | 115.5° |
| C8 | C14 | HC41 | 111.3° | 111.6° |
| C10 | C9 | C11 | 112.8° | 112.0° |
| C10 | C9 | HC9 | 108.1° | 107.9° |
| C11 | C9 | HC9 | 108.0° | 107.8° |
| C9 | C11 | C12 | 113.2° | 110.7° |
| C9 | C11 | H111 | 110.9° | 109.2° |
| C9 | C11 | H112 | 110.8° | 109.2° |
| C12 | C11 | H111 | 110.8° | 109.2° |
| C12 | C11 | H112 | 110.8° | 109.3° |
| C11 | C12 | C13 | 107.8° | 107.7° |
| C11 | C12 | H121 | 112.8° | 109.8° |
| C11 | C12 | H122 | 112.8° | 109.9° |
| H111 | C11 | H112 | 99.5° | 109.2° |
| C13 | C12 | H121 | 112.8° | 109.8° |
| C13 | C12 | H122 | 112.8° | 109.8° |
| C12 | C13 | C14 | 111.2° | 108.1° |
| C12 | C13 | C17 | 115.4° | 116.9° |
| C12 | C13 | C18 | 107.3° | 109.6° |
| H121 | C12 | H122 | 97.6° | 109.9° |
| C14 | C13 | C17 | 98.2° | 102.8° |
| C14 | C13 | C18 | 110.3° | 109.6° |
| C13 | C14 | C15 | 99.6° | 101.7° |
| C13 | C14 | HC41 | 111.3° | 111.3° |
| C17 | C13 | C18 | 114.2° | 109.6° |
| C13 | C17 | C16 | 102.1° | 105.3° |
| C13 | C17 | O17 | 107.5° | 110.2° |
| C13 | C17 | HC71 | 112.2° | 110.3° |
| C13 | C18 | H181 | 110.3° | 109.5° |
| C13 | C18 | H182 | 111.9° | 109.5° |
| C13 | C18 | H183 | 111.9° | 109.5° |
| C15 | C14 | HC41 | 111.3° | 110.4° |
| C14 | C15 | C16 | 103.1° | 102.5° |
| C14 | C15 | H151 | 114.6° | 110.5° |
| C14 | C15 | H152 | 114.6° | 111.3° |
| C16 | C15 | H151 | 114.6° | 110.7° |
| C16 | C15 | H152 | 114.7° | 110.7° |
| C15 | C16 | C17 | 106.0° | 106.4° |
| C15 | C16 | H161 | 113.5° | 110.1° |
| C15 | C16 | H162 | 113.5° | 110.1° |
| H151 | C15 | H152 | 95.8° | 110.8° |
| C17 | C16 | H161 | 113.5° | 110.2° |
| C17 | C16 | H162 | 113.5° | 110.0° |
| C16 | C17 | O17 | 109.9° | 110.4° |
| C16 | C17 | HC71 | 112.3° | 110.3° |
| H161 | C16 | H162 | 97.0° | 110.1° |
| O17 | C17 | HC71 | 112.3° | 110.3° |
| C17 | O17 | HO71 | 107.6° | 106.8° |
| H181 | C18 | H182 | 111.9° | 109.5° |
| H181 | C18 | H183 | 111.9° | 109.4° |
| H182 | C18 | H183 | 98.5° | 109.4° |
| C20 | C19 | H191 | 113.6° | 109.5° |
| C20 | C19 | H192 | 113.6° | 109.4° |
| C19 | C20 | C21 | 108.2° | 109.5° |
| C19 | C20 | H201 | 112.7° | 109.5° |
| C19 | C20 | H202 | 112.7° | 109.4° |
| H191 | C19 | H192 | 96.8° | 109.5° |
| C21 | C20 | H201 | 112.7° | 109.5° |
| C21 | C20 | H202 | 112.7° | 109.5° |
| C20 | C21 | C22 | 107.6° | 109.4° |
| C20 | C21 | H211 | 112.9° | 109.5° |
| C20 | C21 | H212 | 112.9° | 109.5° |
| H201 | C20 | H202 | 97.8° | 109.5° |
| C22 | C21 | H211 | 112.9° | 109.4° |
| C22 | C21 | H212 | 112.9° | 109.5° |
| C21 | C22 | C23 | 108.7° | 109.5° |
| C21 | C22 | H221 | 112.5° | 109.5° |
| C21 | C22 | H222 | 112.5° | 109.5° |
| H211 | C21 | H212 | 97.6° | 109.5° |
| C23 | C22 | H221 | 112.5° | 109.5° |
| C23 | C22 | H222 | 112.5° | 109.5° |
| C22 | C23 | C24 | 104.0° | 109.5° |
| C22 | C23 | H231 | 114.3° | 109.5° |
| C22 | C23 | H232 | 114.3° | 109.5° |
| H221 | C22 | H222 | 97.9° | 109.4° |
| C24 | C23 | H231 | 114.3° | 109.4° |
| C24 | C23 | H232 | 114.3° | 109.5° |
| C23 | C24 | C25 | 111.1° | 109.5° |
| C23 | C24 | H241 | 111.6° | 109.4° |
| C23 | C24 | H242 | 111.6° | 109.4° |
| H231 | C23 | H232 | 96.2° | 109.5° |
| C25 | C24 | H241 | 111.6° | 109.5° |
| C25 | C24 | H242 | 111.6° | 109.5° |
| C24 | C25 | C26 | 108.4° | 109.5° |
| C24 | C25 | H251 | 112.6° | 109.5° |
| C24 | C25 | H252 | 112.6° | 109.5° |
| H241 | C24 | H242 | 98.8° | 109.5° |
| C26 | C25 | H251 | 112.6° | 109.4° |
| C26 | C25 | H252 | 112.6° | 109.4° |
| C25 | C26 | C27 | 109.2° | 109.5° |
| C25 | C26 | H261 | 112.3° | 109.5° |
| C25 | C26 | H262 | 112.3° | 109.4° |
| H251 | C25 | H252 | 97.8° | 109.5° |
| C27 | C26 | H261 | 112.3° | 109.5° |
| C27 | C26 | H262 | 112.3° | 109.5° |
| C26 | C27 | C28 | 108.9° | 109.5° |
| C26 | C27 | H271 | 112.4° | 109.5° |
| C26 | C27 | H272 | 112.4° | 109.5° |
| H261 | C26 | H262 | 98.1° | 109.5° |
| C28 | C27 | H271 | 112.4° | 109.4° |
| C28 | C27 | H272 | 112.4° | 109.4° |
| C27 | C28 | C29 | 103.1° | 109.5° |
| C27 | C28 | H281 | 114.6° | 109.5° |
| C27 | C28 | H282 | 114.6° | 109.5° |
| H271 | C27 | H272 | 98.0° | 109.5° |
| C29 | C28 | H281 | 114.6° | 109.5° |
| C29 | C28 | H282 | 114.6° | 109.5° |
| C28 | C29 | O29 | 113.9° | 120.0° |
| C28 | C29 | N29 | 118.2° | 120.0° |
| H281 | C28 | H282 | 95.8° | 109.4° |
| O29 | C29 | N29 | 127.9° | 120.0° |
| C29 | N29 | C30 | 117.2° | 120.0° |
| C29 | N29 | C31 | 121.1° | 120.0° |
| C30 | N29 | C31 | 121.7° | 120.0° |
| N29 | C30 | H301 | 117.2° | 109.5° |
| N29 | C30 | H302 | 109.4° | 109.5° |
| N29 | C30 | H303 | 109.4° | 109.5° |
| N29 | C31 | C32 | 109.7° | 109.5° |
| N29 | C31 | H311 | 112.1° | 109.5° |
| N29 | C31 | H312 | 112.1° | 109.5° |
| H301 | C30 | H302 | 109.4° | 109.5° |
| H301 | C30 | H303 | 109.5° | 109.5° |
| H302 | C30 | H303 | 100.7° | 109.4° |
| C32 | C31 | H311 | 112.1° | 109.4° |
| C32 | C31 | H312 | 112.1° | 109.5° |
| C31 | C32 | C33 | 109.7° | 109.5° |
| C31 | C32 | H321 | 112.1° | 109.5° |
| C31 | C32 | H322 | 112.1° | 109.4° |
| H311 | C31 | H312 | 98.3° | 109.4° |
| C33 | C32 | H321 | 112.1° | 109.5° |
| C33 | C32 | H322 | 112.1° | 109.5° |
| C32 | C33 | C34 | 113.9° | 109.5° |
| C32 | C33 | H331 | 110.6° | 109.5° |
| C32 | C33 | H332 | 110.6° | 109.5° |
| H321 | C32 | H322 | 98.3° | 109.4° |
| C34 | C33 | H331 | 110.6° | 109.4° |
| C34 | C33 | H332 | 110.6° | 109.4° |
| C33 | C34 | H341 | 113.9° | 109.5° |
| C33 | C34 | H342 | 110.6° | 109.5° |
| C33 | C34 | H343 | 110.6° | 109.4° |
| H331 | C33 | H332 | 99.7° | 109.5° |
| H341 | C34 | H342 | 110.6° | 109.5° |
| H341 | C34 | H343 | 110.6° | 109.5° |
| H342 | C34 | H343 | 99.7° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C10 | HC1 | 180.0° | 180.0° |
| C1 | C2 | C3 | HC2 | 180.0° | 180.0° |
| C1 | C2 | C3 | O3 | 178.4° | 179.8° |
| C1 | C2 | C3 | C4 | 0.6° | 0.3° |
| C2 | C1 | C10 | C5 | 0.5° | 0.6° |
| C2 | C1 | C10 | C9 | 175.3° | 178.6° |
| C10 | C1 | C2 | C3 | 1.1° | 0.0° |
| C10 | C1 | C2 | HC2 | 178.8° | 180.0° |
| C1 | C10 | C5 | C4 | 0.6° | 0.8° |
| C1 | C10 | C5 | C6 | 179.7° | 179.2° |
| C1 | C10 | C5 | C9 | 174.7° | 179.2° |
| C1 | C10 | C9 | C8 | 158.8° | 159.6° |
| C1 | C10 | C9 | C11 | 36.2° | 35.6° |
| C1 | C10 | C9 | HC9 | 83.2° | 82.8° |
| HC1 | C1 | C2 | C3 | 178.9° | 180.0° |
| HC1 | C1 | C2 | HC2 | 1.2° | 0.0° |
| HC1 | C1 | C10 | C5 | 179.5° | 179.4° |
| HC1 | C1 | C10 | C9 | 4.7° | 1.4° |
| C2 | C3 | O3 | C4 | 179.1° | 180.0° |
| C2 | C3 | O3 | HO3 | 180.0° | 90.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.1° |
| C2 | C3 | C4 | HC4 | 179.5° | 179.9° |
| HC2 | C2 | C3 | O3 | 1.6° | 0.3° |
| HC2 | C2 | C3 | C4 | 179.4° | 179.7° |
| O3 | C3 | C4 | C5 | 179.6° | 180.0° |
| O3 | C3 | C4 | HC4 | 0.4° | 0.0° |
| C4 | C3 | O3 | HO3 | 1.0° | 90.0° |
| C3 | C4 | C5 | HC4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 179.1° | 179.5° |
| C3 | C4 | C5 | C10 | 1.1° | 0.5° |
| C4 | C5 | C6 | C10 | 179.8° | 180.0° |
| C4 | C5 | C6 | C7 | 166.1° | 164.2° |
| C4 | C5 | C6 | HC61 | 40.9° | 43.8° |
| C4 | C5 | C6 | HC62 | 68.6° | 75.2° |
| C4 | C5 | C10 | C9 | 174.2° | 178.4° |
| HC4 | C4 | C5 | C6 | 0.9° | 0.5° |
| HC4 | C4 | C5 | C10 | 178.9° | 179.5° |
| C5 | C6 | C7 | HC61 | 125.3° | 120.4° |
| C5 | C6 | C7 | HC62 | 125.3° | 120.6° |
| C5 | C6 | HC61 | HC62 | 117.5° | 119.1° |
| C5 | C6 | C7 | C8 | 43.7° | 49.0° |
| C5 | C6 | C7 | C19 | 74.0° | 70.7° |
| C5 | C6 | C7 | HC7 | 166.2° | 168.6° |
| C6 | C5 | C10 | C9 | 5.6° | 1.7° |
| C10 | C5 | C6 | C7 | 13.6° | 15.8° |
| C10 | C5 | C6 | HC61 | 138.9° | 136.3° |
| C10 | C5 | C6 | HC62 | 111.6° | 104.7° |
| C5 | C10 | C9 | C8 | 26.7° | 21.2° |
| C5 | C10 | C9 | C11 | 149.3° | 145.2° |
| C5 | C10 | C9 | HC9 | 91.3° | 96.4° |
| C7 | C6 | HC61 | HC62 | 117.6° | 119.1° |
| C6 | C7 | C8 | C19 | 117.9° | 119.8° |
| C6 | C7 | C8 | HC7 | 122.5° | 119.7° |
| C6 | C7 | C19 | HC7 | 119.9° | 120.6° |
| C6 | C7 | C8 | C9 | 65.9° | 69.9° |
| C6 | C7 | C8 | C14 | 178.8° | 173.2° |
| C6 | C7 | C8 | HC8 | 57.0° | 50.8° |
| C6 | C7 | C19 | C20 | 82.9° | 60.6° |
| C6 | C7 | C19 | H191 | 151.8° | 179.4° |
| C6 | C7 | C19 | H192 | 42.3° | 59.4° |
| HC61 | C6 | C7 | C8 | 168.9° | 169.4° |
| HC61 | C6 | C7 | C19 | 51.2° | 49.7° |
| HC61 | C6 | C7 | HC7 | 68.6° | 70.9° |
| HC62 | C6 | C7 | C8 | 81.6° | 71.6° |
| HC62 | C6 | C7 | C19 | 160.7° | 168.7° |
| HC62 | C6 | C7 | HC7 | 40.9° | 48.1° |
| C8 | C7 | C19 | HC7 | 119.6° | 120.5° |
| C7 | C8 | C9 | C14 | 116.5° | 119.7° |
| C7 | C8 | C9 | HC8 | 122.8° | 120.8° |
| C7 | C8 | C14 | HC8 | 124.2° | 122.7° |
| C7 | C8 | C9 | C10 | 54.8° | 54.3° |
| C7 | C8 | C9 | C11 | 179.5° | 178.9° |
| C7 | C8 | C9 | HC9 | 63.3° | 63.3° |
| C7 | C8 | C14 | C13 | 178.0° | 176.2° |
| C7 | C8 | C14 | C15 | 67.9° | 64.6° |
| C7 | C8 | C14 | HC41 | 58.9° | 62.6° |
| C8 | C7 | C19 | C20 | 156.5° | 179.4° |
| C8 | C7 | C19 | H191 | 31.2° | 60.6° |
| C8 | C7 | C19 | H192 | 78.2° | 59.5° |
| C19 | C7 | C8 | C9 | 52.1° | 49.9° |
| C19 | C7 | C8 | C14 | 60.8° | 67.0° |
| C19 | C7 | C8 | HC8 | 174.9° | 170.6° |
| C7 | C19 | C20 | H191 | 125.3° | 120.0° |
| C7 | C19 | C20 | H192 | 125.3° | 120.0° |
| C7 | C19 | H191 | H192 | 119.5° | 120.0° |
| C7 | C19 | C20 | C21 | 174.0° | 180.0° |
| C7 | C19 | C20 | H201 | 60.8° | 59.9° |
| C7 | C19 | C20 | H202 | 48.7° | 60.0° |
| HC7 | C7 | C8 | C9 | 171.7° | 170.4° |
| HC7 | C7 | C8 | C14 | 58.8° | 53.5° |
| HC7 | C7 | C8 | HC8 | 65.5° | 68.9° |
| HC7 | C7 | C19 | C20 | 36.9° | 60.1° |
| HC7 | C7 | C19 | H191 | 88.4° | 60.0° |
| HC7 | C7 | C19 | H192 | 162.2° | 180.0° |
| C9 | C8 | C14 | HC8 | 120.6° | 119.8° |
| C8 | C9 | C10 | C11 | 122.6° | 124.0° |
| C8 | C9 | C10 | HC9 | 118.1° | 117.6° |
| C8 | C9 | C11 | HC9 | 117.2° | 117.8° |
| C8 | C9 | C11 | C12 | 60.0° | 56.5° |
| C8 | C9 | C11 | H111 | 65.2° | 176.8° |
| C8 | C9 | C11 | H112 | 174.8° | 63.8° |
| C9 | C8 | C14 | C13 | 66.9° | 66.3° |
| C9 | C8 | C14 | C15 | 177.0° | 177.9° |
| C9 | C8 | C14 | HC41 | 56.2° | 54.9° |
| C14 | C8 | C9 | C10 | 171.3° | 174.0° |
| C14 | C8 | C9 | C11 | 64.0° | 61.3° |
| C14 | C8 | C9 | HC9 | 53.3° | 56.4° |
| C8 | C14 | C13 | C12 | 64.7° | 69.6° |
| C8 | C14 | C13 | C15 | 119.4° | 121.0° |
| C8 | C14 | C13 | HC41 | 123.0° | 121.4° |
| C8 | C14 | C13 | C17 | 174.0° | 166.3° |
| C8 | C14 | C13 | C18 | 54.3° | 49.8° |
| C8 | C14 | C15 | HC41 | 126.8° | 127.8° |
| C8 | C14 | C15 | C16 | 156.1° | 156.5° |
| C8 | C14 | C15 | H151 | 78.6° | 85.5° |
| C8 | C14 | C15 | H152 | 30.8° | 38.1° |
| HC8 | C8 | C9 | C10 | 68.0° | 66.5° |
| HC8 | C8 | C9 | C11 | 56.7° | 58.2° |
| HC8 | C8 | C9 | HC9 | 173.9° | 175.9° |
| HC8 | C8 | C14 | C13 | 53.8° | 53.5° |
| HC8 | C8 | C14 | C15 | 56.3° | 58.1° |
| HC8 | C8 | C14 | HC41 | 176.8° | 174.7° |
| C10 | C9 | C11 | HC9 | 119.4° | 118.5° |
| C10 | C9 | C11 | C12 | 176.6° | 179.8° |
| C10 | C9 | C11 | H111 | 58.2° | 59.5° |
| C10 | C9 | C11 | H112 | 51.4° | 59.9° |
| C9 | C11 | C12 | H111 | 125.3° | 120.3° |
| C9 | C11 | C12 | H112 | 125.3° | 120.3° |
| C9 | C11 | H111 | H112 | 116.7° | 119.4° |
| C9 | C11 | C12 | C13 | 53.0° | 57.0° |
| C9 | C11 | C12 | H121 | 178.3° | 62.5° |
| C9 | C11 | C12 | H122 | 72.3° | 176.6° |
| HC9 | C9 | C11 | C12 | 57.2° | 61.3° |
| HC9 | C9 | C11 | H111 | 177.5° | 59.1° |
| HC9 | C9 | C11 | H112 | 68.0° | 178.4° |
| C12 | C11 | H111 | H112 | 116.7° | 119.4° |
| C11 | C12 | C13 | H121 | 125.3° | 119.5° |
| C11 | C12 | C13 | H122 | 125.3° | 119.6° |
| C11 | C12 | H121 | H122 | 118.8° | 120.9° |
| C11 | C12 | C13 | C14 | 54.7° | 63.5° |
| C11 | C12 | C13 | C17 | 165.4° | 178.7° |
| C11 | C12 | C13 | C18 | 66.0° | 55.9° |
| H111 | C11 | C12 | C13 | 72.3° | 177.3° |
| H111 | C11 | C12 | H121 | 53.0° | 57.8° |
| H111 | C11 | C12 | H122 | 162.5° | 63.1° |
| H112 | C11 | C12 | C13 | 178.2° | 63.3° |
| H112 | C11 | C12 | H121 | 56.5° | 177.1° |
| H112 | C11 | C12 | H122 | 53.0° | 56.2° |
| C13 | C12 | H121 | H122 | 118.7° | 120.9° |
| C12 | C13 | C14 | C17 | 121.3° | 124.1° |
| C12 | C13 | C14 | C18 | 119.0° | 119.4° |
| C12 | C13 | C17 | C18 | 125.1° | 125.4° |
| C12 | C13 | C14 | C15 | 175.8° | 169.4° |
| C12 | C13 | C14 | HC41 | 58.3° | 51.8° |
| C12 | C13 | C17 | C16 | 166.0° | 147.7° |
| C12 | C13 | C17 | O17 | 78.4° | 93.2° |
| C12 | C13 | C17 | HC71 | 45.5° | 28.8° |
| C12 | C13 | C18 | H181 | 58.8° | 54.0° |
| C12 | C13 | C18 | H182 | 176.0° | 174.0° |
| C12 | C13 | C18 | H183 | 66.5° | 66.0° |
| H121 | C12 | C13 | C14 | 180.0° | 56.0° |
| H121 | C12 | C13 | C17 | 69.3° | 59.2° |
| H121 | C12 | C13 | C18 | 59.3° | 175.4° |
| H122 | C12 | C13 | C14 | 70.5° | 176.9° |
| H122 | C12 | C13 | C17 | 40.1° | 61.7° |
| H122 | C12 | C13 | C18 | 168.7° | 63.7° |
| C14 | C13 | C17 | C18 | 116.7° | 116.5° |
| C13 | C14 | C15 | HC41 | 117.5° | 118.2° |
| C13 | C14 | C15 | C16 | 40.4° | 42.5° |
| C13 | C14 | C15 | H151 | 165.7° | 160.6° |
| C13 | C14 | C15 | H152 | 84.9° | 75.9° |
| C14 | C13 | C17 | C16 | 47.8° | 29.6° |
| C14 | C13 | C17 | O17 | 163.4° | 148.7° |
| C14 | C13 | C17 | HC71 | 72.6° | 89.3° |
| C14 | C13 | C18 | H181 | 180.0° | 64.4° |
| C14 | C13 | C18 | H182 | 54.8° | 55.6° |
| C14 | C13 | C18 | H183 | 54.7° | 175.6° |
| C17 | C13 | C14 | C15 | 54.5° | 45.3° |
| C17 | C13 | C14 | HC41 | 63.0° | 72.3° |
| C13 | C17 | C16 | C15 | 23.0° | 3.4° |
| C13 | C17 | C16 | O17 | 113.9° | 119.0° |
| C13 | C17 | C16 | HC71 | 120.4° | 119.0° |
| C13 | C17 | C16 | H161 | 102.2° | 122.7° |
| C13 | C17 | C16 | H162 | 148.3° | 115.7° |
| C13 | C17 | O17 | HC71 | 123.9° | 122.0° |
| C17 | C13 | C18 | H181 | 70.5° | 176.5° |
| C17 | C13 | C18 | H182 | 54.8° | 56.5° |
| C17 | C13 | C18 | H183 | 164.2° | 63.5° |
| C13 | C17 | O17 | HO71 | 180.0° | 180.0° |
| C18 | C13 | C14 | C15 | 65.2° | 71.2° |
| C18 | C13 | C14 | HC41 | 177.3° | 171.2° |
| C18 | C13 | C17 | C16 | 68.9° | 86.8° |
| C18 | C13 | C17 | O17 | 46.7° | 32.2° |
| C18 | C13 | C17 | HC71 | 170.6° | 154.2° |
| C13 | C18 | H181 | H182 | 125.2° | 120.1° |
| C13 | C18 | H181 | H183 | 125.3° | 120.0° |
| C13 | C18 | H182 | H183 | 117.8° | 120.0° |
| C14 | C15 | C16 | H151 | 125.3° | 117.9° |
| C14 | C15 | C16 | H152 | 125.3° | 118.8° |
| C14 | C15 | H151 | H152 | 120.5° | 123.8° |
| C14 | C15 | C16 | C17 | 10.8° | 24.5° |
| C14 | C15 | C16 | H161 | 136.1° | 94.8° |
| C14 | C15 | C16 | H162 | 114.4° | 143.7° |
| HC41 | C14 | C15 | C16 | 77.1° | 75.7° |
| HC41 | C14 | C15 | H151 | 48.2° | 42.4° |
| HC41 | C14 | C15 | H152 | 157.6° | 165.9° |
| C16 | C15 | H151 | H152 | 120.5° | 123.3° |
| C15 | C16 | C17 | H161 | 125.2° | 119.3° |
| C15 | C16 | C17 | H162 | 125.3° | 119.2° |
| C15 | C16 | H161 | H162 | 119.4° | 121.5° |
| C15 | C16 | C17 | O17 | 136.9° | 122.4° |
| C15 | C16 | C17 | HC71 | 97.4° | 115.5° |
| H151 | C15 | C16 | C17 | 136.1° | 142.4° |
| H151 | C15 | C16 | H161 | 98.6° | 23.1° |
| H151 | C15 | C16 | H162 | 10.9° | 98.4° |
| H152 | C15 | C16 | C17 | 114.4° | 94.3° |
| H152 | C15 | C16 | H161 | 10.8° | 146.4° |
| H152 | C15 | C16 | H162 | 120.3° | 24.9° |
| C17 | C16 | H161 | H162 | 119.4° | 121.5° |
| C16 | C17 | O17 | HC71 | 125.7° | 122.1° |
| C16 | C17 | O17 | HO71 | 69.6° | 64.0° |
| H161 | C16 | C17 | O17 | 11.7° | 118.3° |
| H161 | C16 | C17 | HC71 | 137.4° | 3.7° |
| H162 | C16 | C17 | O17 | 97.8° | 3.2° |
| H162 | C16 | C17 | HC71 | 27.9° | 125.3° |
| HC71 | C17 | O17 | HO71 | 56.1° | 58.1° |
| H181 | C18 | H182 | H183 | 117.8° | 119.9° |
| C20 | C19 | H191 | H192 | 119.5° | 120.0° |
| C19 | C20 | C21 | H201 | 125.2° | 120.0° |
| C19 | C20 | C21 | H202 | 125.3° | 119.9° |
| C19 | C20 | H201 | H202 | 118.6° | 119.9° |
| C19 | C20 | C21 | C22 | 175.5° | 180.0° |
| C19 | C20 | C21 | H211 | 59.2° | 60.0° |
| C19 | C20 | C21 | H212 | 50.2° | 60.1° |
| H191 | C19 | C20 | C21 | 48.7° | 60.0° |
| H191 | C19 | C20 | H201 | 173.9° | 179.9° |
| H191 | C19 | C20 | H202 | 76.6° | 60.0° |
| H192 | C19 | C20 | C21 | 60.8° | 60.0° |
| H192 | C19 | C20 | H201 | 64.5° | 60.0° |
| H192 | C19 | C20 | H202 | 174.0° | 180.0° |
| C21 | C20 | H201 | H202 | 118.6° | 120.0° |
| C20 | C21 | C22 | H211 | 125.3° | 120.0° |
| C20 | C21 | C22 | H212 | 125.3° | 120.0° |
| C20 | C21 | H211 | H212 | 118.8° | 120.1° |
| C20 | C21 | C22 | C23 | 123.7° | 180.0° |
| C20 | C21 | C22 | H221 | 111.1° | 59.9° |
| C20 | C21 | C22 | H222 | 1.6° | 60.0° |
| H201 | C20 | C21 | C22 | 50.3° | 60.0° |
| H201 | C20 | C21 | H211 | 175.5° | 180.0° |
| H201 | C20 | C21 | H212 | 75.0° | 60.0° |
| H202 | C20 | C21 | C22 | 59.2° | 60.0° |
| H202 | C20 | C21 | H211 | 66.0° | 59.9° |
| H202 | C20 | C21 | H212 | 175.5° | 180.0° |
| C22 | C21 | H211 | H212 | 118.8° | 120.0° |
| C21 | C22 | C23 | H221 | 125.3° | 120.0° |
| C21 | C22 | C23 | H222 | 125.3° | 120.1° |
| C21 | C22 | H221 | H222 | 118.5° | 120.0° |
| C21 | C22 | C23 | C24 | 134.0° | 180.0° |
| C21 | C22 | C23 | H231 | 100.8° | 60.1° |
| C21 | C22 | C23 | H232 | 8.8° | 60.0° |
| H211 | C21 | C22 | C23 | 1.6° | 60.0° |
| H211 | C21 | C22 | H221 | 123.7° | 180.0° |
| H211 | C21 | C22 | H222 | 126.8° | 60.0° |
| H212 | C21 | C22 | C23 | 111.1° | 60.0° |
| H212 | C21 | C22 | H221 | 14.2° | 60.0° |
| H212 | C21 | C22 | H222 | 123.7° | 179.9° |
| C23 | C22 | H221 | H222 | 118.4° | 120.0° |
| C22 | C23 | C24 | H231 | 125.3° | 120.0° |
| C22 | C23 | C24 | H232 | 125.2° | 120.0° |
| C22 | C23 | H231 | H232 | 120.2° | 120.0° |
| C22 | C23 | C24 | C25 | 90.0° | 180.0° |
| C22 | C23 | C24 | H241 | 35.3° | 60.0° |
| C22 | C23 | C24 | H242 | 144.8° | 60.0° |
| H221 | C22 | C23 | C24 | 8.7° | 60.0° |
| H221 | C22 | C23 | H231 | 134.0° | 179.9° |
| H221 | C22 | C23 | H232 | 116.5° | 60.0° |
| H222 | C22 | C23 | C24 | 100.7° | 59.9° |
| H222 | C22 | C23 | H231 | 24.5° | 60.0° |
| H222 | C22 | C23 | H232 | 134.0° | 180.0° |
| C24 | C23 | H231 | H232 | 120.2° | 120.0° |
| C23 | C24 | C25 | H241 | 125.3° | 120.0° |
| C23 | C24 | C25 | H242 | 125.2° | 120.0° |
| C23 | C24 | H241 | H242 | 117.5° | 120.0° |
| C23 | C24 | C25 | C26 | 148.6° | 180.0° |
| C23 | C24 | C25 | H251 | 86.1° | 60.1° |
| C23 | C24 | C25 | H252 | 23.3° | 60.0° |
| H231 | C23 | C24 | C25 | 144.8° | 60.0° |
| H231 | C23 | C24 | H241 | 90.0° | 179.9° |
| H231 | C23 | C24 | H242 | 19.5° | 60.0° |
| H232 | C23 | C24 | C25 | 35.2° | 59.9° |
| H232 | C23 | C24 | H241 | 160.5° | 60.1° |
| H232 | C23 | C24 | H242 | 90.0° | 180.0° |
| C25 | C24 | H241 | H242 | 117.5° | 120.1° |
| C24 | C25 | C26 | H251 | 125.3° | 120.0° |
| C24 | C25 | C26 | H252 | 125.3° | 120.0° |
| C24 | C25 | H251 | H252 | 118.5° | 120.1° |
| C24 | C25 | C26 | C27 | 154.0° | 180.0° |
| C24 | C25 | C26 | H261 | 80.7° | 60.0° |
| C24 | C25 | C26 | H262 | 28.8° | 60.0° |
| H241 | C24 | C25 | C26 | 23.3° | 60.0° |
| H241 | C24 | C25 | H251 | 148.6° | 179.9° |
| H241 | C24 | C25 | H252 | 102.0° | 60.0° |
| H242 | C24 | C25 | C26 | 86.2° | 60.0° |
| H242 | C24 | C25 | H251 | 39.1° | 59.9° |
| H242 | C24 | C25 | H252 | 148.6° | 180.0° |
| C26 | C25 | H251 | H252 | 118.5° | 120.0° |
| C25 | C26 | C27 | H261 | 125.3° | 120.0° |
| C25 | C26 | C27 | H262 | 125.3° | 120.0° |
| C25 | C26 | H261 | H262 | 118.3° | 120.0° |
| C25 | C26 | C27 | C28 | 140.9° | NaN° |
| C25 | C26 | C27 | H271 | 93.9° | 60.1° |
| C25 | C26 | C27 | H272 | 15.6° | 60.0° |
| H251 | C25 | C26 | C27 | 28.8° | 60.0° |
| H251 | C25 | C26 | H261 | 154.0° | 180.0° |
| H251 | C25 | C26 | H262 | 96.5° | 60.0° |
| H252 | C25 | C26 | C27 | 80.7° | 60.0° |
| H252 | C25 | C26 | H261 | 44.6° | 60.0° |
| H252 | C25 | C26 | H262 | 154.1° | 180.0° |
| C27 | C26 | H261 | H262 | 118.2° | 120.0° |
| C26 | C27 | C28 | H271 | 125.3° | 120.0° |
| C26 | C27 | C28 | H272 | 125.2° | 120.0° |
| C26 | C27 | H271 | H272 | 118.3° | 120.1° |
| C26 | C27 | C28 | C29 | 166.8° | 180.0° |
| C26 | C27 | C28 | H281 | 68.0° | 60.0° |
| C26 | C27 | C28 | H282 | 41.5° | 59.9° |
| H261 | C26 | C27 | C28 | 15.6° | 60.0° |
| H261 | C26 | C27 | H271 | 140.9° | 179.9° |
| H261 | C26 | C27 | H272 | 109.7° | 60.0° |
| H262 | C26 | C27 | C28 | 93.9° | 60.0° |
| H262 | C26 | C27 | H271 | 31.4° | 59.9° |
| H262 | C26 | C27 | H272 | 140.8° | 180.0° |
| C28 | C27 | H271 | H272 | 118.3° | 120.0° |
| C27 | C28 | C29 | H281 | 125.3° | 120.0° |
| C27 | C28 | C29 | H282 | 125.3° | 120.0° |
| C27 | C28 | H281 | H282 | 120.5° | 120.0° |
| C27 | C28 | C29 | O29 | 10.1° | 0.0° |
| C27 | C28 | C29 | N29 | 169.7° | 180.0° |
| H271 | C27 | C28 | C29 | 41.5° | 60.0° |
| H271 | C27 | C28 | H281 | 166.8° | 180.0° |
| H271 | C27 | C28 | H282 | 83.8° | 60.0° |
| H272 | C27 | C28 | C29 | 68.0° | 60.0° |
| H272 | C27 | C28 | H281 | 57.3° | 60.0° |
| H272 | C27 | C28 | H282 | 166.8° | 180.0° |
| C29 | C28 | H281 | H282 | 120.5° | 120.0° |
| C28 | C29 | O29 | N29 | 179.8° | 180.0° |
| C28 | C29 | N29 | C30 | 179.8° | 0.0° |
| C28 | C29 | N29 | C31 | 0.4° | 180.0° |
| H281 | C28 | C29 | O29 | 115.1° | 120.0° |
| H281 | C28 | C29 | N29 | 65.0° | 60.0° |
| H282 | C28 | C29 | O29 | 135.4° | 120.0° |
| H282 | C28 | C29 | N29 | 44.4° | 60.0° |
| O29 | C29 | N29 | C30 | 0.0° | 180.0° |
| O29 | C29 | N29 | C31 | 179.8° | 0.0° |
| C29 | N29 | C30 | C31 | 179.8° | 180.0° |
| C29 | N29 | C30 | H301 | 180.0° | 0.0° |
| C29 | N29 | C30 | H302 | 54.7° | 120.0° |
| C29 | N29 | C30 | H303 | 54.7° | 120.0° |
| C29 | N29 | C31 | C32 | 118.1° | 90.0° |
| C29 | N29 | C31 | H311 | 7.2° | 150.0° |
| C29 | N29 | C31 | H312 | 116.6° | 30.0° |
| N29 | C30 | H301 | H302 | 125.2° | 120.0° |
| N29 | C30 | H301 | H303 | 125.3° | 120.1° |
| N29 | C30 | H302 | H303 | 115.2° | 120.1° |
| C30 | N29 | C31 | C32 | 61.7° | 90.0° |
| C30 | N29 | C31 | H311 | 173.0° | 30.0° |
| C30 | N29 | C31 | H312 | 63.6° | 149.9° |
| C31 | N29 | C30 | H301 | 0.2° | 180.0° |
| C31 | N29 | C30 | H302 | 125.4° | 60.0° |
| C31 | N29 | C30 | H303 | 125.1° | 60.0° |
| N29 | C31 | C32 | H311 | 125.3° | 120.0° |
| N29 | C31 | C32 | H312 | 125.3° | 120.0° |
| N29 | C31 | H311 | H312 | 118.0° | 120.0° |
| N29 | C31 | C32 | C33 | 156.8° | 180.0° |
| N29 | C31 | C32 | H321 | 31.5° | 59.9° |
| N29 | C31 | C32 | H322 | 77.9° | 60.0° |
| H301 | C30 | H302 | H303 | 115.2° | 120.0° |
| C32 | C31 | H311 | H312 | 118.0° | 120.0° |
| C31 | C32 | C33 | H321 | 125.3° | 120.0° |
| C31 | C32 | C33 | H322 | 125.3° | 120.0° |
| C31 | C32 | H321 | H322 | 118.0° | 119.9° |
| C31 | C32 | C33 | C34 | 86.3° | 180.0° |
| C31 | C32 | C33 | H331 | 39.0° | 60.1° |
| C31 | C32 | C33 | H332 | 148.5° | 60.0° |
| H311 | C31 | C32 | C33 | 77.9° | 60.0° |
| H311 | C31 | C32 | H321 | 156.8° | 180.0° |
| H311 | C31 | C32 | H322 | 47.3° | 60.1° |
| H312 | C31 | C32 | C33 | 31.5° | 60.0° |
| H312 | C31 | C32 | H321 | 93.8° | 60.1° |
| H312 | C31 | C32 | H322 | 156.8° | 180.0° |
| C33 | C32 | H321 | H322 | 118.0° | 120.0° |
| C32 | C33 | C34 | H331 | 125.3° | 120.0° |
| C32 | C33 | C34 | H332 | 125.3° | 120.0° |
| C32 | C33 | H331 | H332 | 116.5° | 120.1° |
| C32 | C33 | C34 | H341 | 180.0° | 180.0° |
| C32 | C33 | C34 | H342 | 54.7° | 60.0° |
| C32 | C33 | C34 | H343 | 54.7° | 60.0° |
| H321 | C32 | C33 | C34 | 148.5° | 60.0° |
| H321 | C32 | C33 | H331 | 86.3° | 179.9° |
| H321 | C32 | C33 | H332 | 23.2° | 60.0° |
| H322 | C32 | C33 | C34 | 39.0° | 60.0° |
| H322 | C32 | C33 | H331 | 164.3° | 59.9° |
| H322 | C32 | C33 | H332 | 86.3° | 180.0° |
| C34 | C33 | H331 | H332 | 116.4° | 119.9° |
| C33 | C34 | H341 | H342 | 125.3° | 120.1° |
| C33 | C34 | H341 | H343 | 125.2° | 120.0° |
| C33 | C34 | H342 | H343 | 116.4° | 119.9° |
| H331 | C33 | C34 | H341 | 54.7° | 60.0° |
| H331 | C33 | C34 | H342 | 180.0° | 60.0° |
| H331 | C33 | C34 | H343 | 70.5° | 180.0° |
| H332 | C33 | C34 | H341 | 54.8° | 60.0° |
| H332 | C33 | C34 | H342 | 70.5° | 180.0° |
| H332 | C33 | C34 | H343 | 180.0° | 60.0° |
| H341 | C34 | H342 | H343 | 116.4° | 120.0° |
