TBH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O43 | C27 | doub | 1.21Å | 1.22Å | |
| C27 | O42 | sing | 1.35Å | 1.23Å | |
| C27 | C6 | sing | 1.47Å | 1.48Å | |
| O42 | H421 | sing | 0.97Å | 0.95Å | |
| C6 | C5 | doub | 1.40Å | 1.36Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.48Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | H51 | sing | 1.08Å | 1.08Å | |
| C1 | O9 | sing | 1.36Å | 1.36Å | |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| O9 | C23 | sing | 1.43Å | 1.43Å | |
| C23 | C24 | sing | 1.51Å | 1.49Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C24 | O25 | doub | 1.21Å | 1.21Å | |
| C24 | O26 | sing | 1.34Å | 1.22Å | |
| O26 | H261 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | H21 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | H31 | sing | 1.08Å | 1.08Å | |
| C4 | C7 | sing | 1.51Å | 1.48Å | |
| C7 | C8 | sing | 1.53Å | 1.49Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C8 | C11 | sing | 1.53Å | 1.52Å | |
| C8 | N10 | sing | 1.47Å | 1.45Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C11 | N13 | sing | 1.47Å | 1.43Å | |
| C11 | O14 | sing | 1.43Å | 1.43Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| N13 | C15 | sing | 1.47Å | 1.31Å | |
| N13 | H131 | sing | 1.01Å | 1.00Å | |
| C15 | C16 | sing | 1.53Å | 1.35Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.51Å | |
| 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 | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| O14 | H141 | sing | 0.97Å | 0.95Å | |
| N10 | C12 | sing | 1.47Å | 1.44Å | |
| N10 | H101 | sing | 1.01Å | 1.00Å | |
| C12 | O20 | sing | 1.43Å | 1.43Å | |
| C12 | C21 | sing | 1.53Å | 1.52Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| O20 | H201 | sing | 0.97Å | 0.95Å | |
| C21 | N22 | sing | 1.47Å | 1.44Å | |
| C21 | C28 | sing | 1.53Å | 1.51Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| N22 | C35 | sing | 1.47Å | 1.45Å | |
| N22 | H221 | sing | 1.01Å | 1.00Å | |
| C35 | O36 | sing | 1.43Å | 1.43Å | |
| C35 | O37 | sing | 1.43Å | 1.41Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| O36 | H361 | sing | 0.97Å | 0.95Å | |
| O37 | C38 | sing | 1.43Å | 1.43Å | |
| C38 | C40 | sing | 1.53Å | 1.53Å | |
| C38 | C39 | sing | 1.53Å | 1.52Å | |
| C38 | C41 | sing | 1.53Å | 1.53Å | |
| C40 | H401 | sing | 1.09Å | 1.10Å | |
| C40 | H402 | sing | 1.09Å | 1.10Å | |
| C40 | H403 | sing | 1.09Å | 1.10Å | |
| C39 | H391 | sing | 1.09Å | 1.10Å | |
| C39 | H392 | sing | 1.09Å | 1.10Å | |
| C39 | H393 | sing | 1.09Å | 1.10Å | |
| C41 | H411 | sing | 1.09Å | 1.10Å | |
| C41 | H412 | sing | 1.09Å | 1.10Å | |
| C41 | H413 | sing | 1.09Å | 1.10Å | |
| C28 | C29 | sing | 1.51Å | 1.51Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C29 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C34 | sing | 1.38Å | 1.38Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 1.38Å | Aromatic |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| C31 | C32 | doub | 1.38Å | 1.38Å | Aromatic |
| C31 | H311 | sing | 1.08Å | 1.08Å | |
| C32 | C33 | sing | 1.38Å | 1.38Å | Aromatic |
| C32 | H321 | sing | 1.08Å | 1.08Å | |
| C33 | C34 | doub | 1.38Å | 1.39Å | Aromatic |
| C33 | H331 | sing | 1.08Å | 1.08Å | |
| C34 | H341 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O43 | C27 | O42 | 124.3° | 120.0° |
| O43 | C27 | C6 | 115.0° | 120.1° |
| O42 | C27 | C6 | 120.6° | 120.0° |
| C27 | O42 | H421 | 109.5° | 120.0° |
| C27 | C6 | C5 | 115.7° | 120.2° |
| C27 | C6 | C1 | 122.7° | 120.2° |
| C5 | C6 | C1 | 121.5° | 119.6° |
| C6 | C5 | C4 | 120.3° | 119.9° |
| C6 | C5 | H51 | 119.9° | 120.1° |
| C6 | C1 | O9 | 120.4° | 120.1° |
| C6 | C1 | C2 | 117.2° | 119.7° |
| C4 | C5 | H51 | 119.8° | 120.0° |
| C5 | C4 | C3 | 119.5° | 120.3° |
| C5 | C4 | C7 | 117.8° | 119.9° |
| O9 | C1 | C2 | 122.4° | 120.2° |
| C1 | O9 | C23 | 117.6° | 106.8° |
| C1 | C2 | C3 | 119.0° | 120.1° |
| C1 | C2 | H21 | 120.5° | 120.0° |
| O9 | C23 | C24 | 112.4° | 109.5° |
| O9 | C23 | H231 | 107.8° | 109.5° |
| O9 | C23 | H232 | 108.5° | 109.5° |
| C24 | C23 | H231 | 107.8° | 109.5° |
| C24 | C23 | H232 | 108.5° | 109.4° |
| C23 | C24 | O25 | 118.1° | 120.0° |
| C23 | C24 | O26 | 122.2° | 120.0° |
| H231 | C23 | H232 | 111.8° | 109.5° |
| O25 | C24 | O26 | 119.6° | 120.0° |
| C24 | O26 | H261 | 109.5° | 120.0° |
| C3 | C2 | H21 | 120.5° | 120.0° |
| C2 | C3 | C4 | 122.4° | 120.5° |
| C2 | C3 | H31 | 118.8° | 119.8° |
| C4 | C3 | H31 | 118.8° | 119.7° |
| C3 | C4 | C7 | 122.6° | 119.9° |
| C4 | C7 | C8 | 125.3° | 109.5° |
| C4 | C7 | H71 | 100.8° | 109.4° |
| C4 | C7 | H72 | 104.5° | 109.5° |
| C8 | C7 | H71 | 100.8° | 109.5° |
| C8 | C7 | H72 | 104.5° | 109.5° |
| C7 | C8 | C11 | 103.2° | 109.5° |
| C7 | C8 | N10 | 109.3° | 109.4° |
| C7 | C8 | H81 | 111.6° | 109.5° |
| H71 | C7 | H72 | 123.0° | 109.4° |
| C11 | C8 | N10 | 102.9° | 109.5° |
| C11 | C8 | H81 | 117.3° | 109.5° |
| C8 | C11 | N13 | 110.1° | 109.5° |
| C8 | C11 | O14 | 122.9° | 109.5° |
| C8 | C11 | H111 | 111.0° | 109.5° |
| N10 | C8 | H81 | 111.8° | 109.5° |
| C8 | N10 | C12 | 115.6° | 106.7° |
| C8 | N10 | H101 | 107.5° | 106.7° |
| N13 | C11 | O14 | 124.3° | 109.5° |
| N13 | C11 | H111 | 107.0° | 109.4° |
| C11 | N13 | C15 | 126.7° | 106.7° |
| C11 | N13 | H131 | 104.1° | 106.7° |
| O14 | C11 | H111 | 70.5° | 109.5° |
| C11 | O14 | H141 | 109.5° | 106.8° |
| C15 | N13 | H131 | 104.1° | 106.7° |
| N13 | C15 | C16 | 113.5° | 109.5° |
| N13 | C15 | H151 | 107.2° | 109.4° |
| N13 | C15 | H152 | 108.2° | 109.4° |
| C16 | C15 | H151 | 107.2° | 109.5° |
| C16 | C15 | H152 | 108.1° | 109.5° |
| C15 | C16 | C17 | 119.3° | 109.4° |
| C15 | C16 | H161 | 104.0° | 109.5° |
| C15 | C16 | H162 | 106.3° | 109.5° |
| H151 | C15 | H152 | 112.7° | 109.5° |
| C17 | C16 | H161 | 104.0° | 109.5° |
| C17 | C16 | H162 | 106.3° | 109.4° |
| C16 | C17 | C18 | 109.6° | 109.5° |
| C16 | C17 | H171 | 109.4° | 109.5° |
| C16 | C17 | H172 | 109.4° | 109.5° |
| H161 | C16 | H162 | 117.6° | 109.5° |
| C18 | C17 | H171 | 109.4° | 109.5° |
| C18 | C17 | H172 | 109.4° | 109.4° |
| C17 | C18 | C19 | 120.3° | 109.5° |
| C17 | C18 | H181 | 103.5° | 109.4° |
| C17 | C18 | H182 | 106.0° | 109.4° |
| H171 | C17 | H172 | 109.6° | 109.5° |
| C19 | C18 | H181 | 103.5° | 109.5° |
| C19 | C18 | H182 | 106.0° | 109.5° |
| C18 | C19 | H191 | 109.4° | 109.4° |
| C18 | C19 | H192 | 109.4° | 109.5° |
| C18 | C19 | H193 | 109.5° | 109.5° |
| H181 | C18 | H182 | 118.4° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H191 | C19 | H193 | 109.5° | 109.4° |
| H192 | C19 | H193 | 109.5° | 109.5° |
| C12 | N10 | H101 | 107.5° | 106.7° |
| N10 | C12 | O20 | 118.6° | 109.5° |
| N10 | C12 | C21 | 122.6° | 109.5° |
| N10 | C12 | H121 | 86.5° | 109.5° |
| O20 | C12 | C21 | 116.5° | 109.5° |
| O20 | C12 | H121 | 106.1° | 109.4° |
| C12 | O20 | H201 | 109.5° | 106.8° |
| C21 | C12 | H121 | 93.1° | 109.5° |
| C12 | C21 | N22 | 102.7° | 109.5° |
| C12 | C21 | C28 | 110.8° | 109.4° |
| C12 | C21 | H211 | 112.4° | 109.4° |
| N22 | C21 | C28 | 107.6° | 109.5° |
| N22 | C21 | H211 | 115.4° | 109.5° |
| C21 | N22 | C35 | 121.0° | 106.7° |
| C21 | N22 | H221 | 105.8° | 106.7° |
| C28 | C21 | H211 | 107.9° | 109.5° |
| C21 | C28 | C29 | 111.5° | 109.4° |
| C21 | C28 | H281 | 108.3° | 109.5° |
| C21 | C28 | H282 | 108.8° | 109.5° |
| C35 | N22 | H221 | 105.8° | 106.7° |
| N22 | C35 | O36 | 120.2° | 109.5° |
| N22 | C35 | O37 | 114.9° | 109.4° |
| N22 | C35 | H351 | 105.9° | 109.4° |
| O36 | C35 | O37 | 122.5° | 109.5° |
| O36 | C35 | H351 | 81.4° | 109.5° |
| C35 | O36 | H361 | 109.5° | 106.8° |
| O37 | C35 | H351 | 98.6° | 109.5° |
| C35 | O37 | C38 | 118.3° | 106.8° |
| O37 | C38 | C40 | 111.1° | 109.5° |
| O37 | C38 | C39 | 110.4° | 109.5° |
| O37 | C38 | C41 | 103.9° | 109.5° |
| C40 | C38 | C39 | 110.9° | 109.5° |
| C40 | C38 | C41 | 111.0° | 109.5° |
| C38 | C40 | H401 | 109.4° | 109.4° |
| C38 | C40 | H402 | 109.5° | 109.4° |
| C38 | C40 | H403 | 109.5° | 109.4° |
| C39 | C38 | C41 | 109.3° | 109.5° |
| C38 | C39 | H391 | 109.5° | 109.4° |
| C38 | C39 | H392 | 109.5° | 109.5° |
| C38 | C39 | H393 | 109.5° | 109.5° |
| C38 | C41 | H411 | 109.5° | 109.5° |
| C38 | C41 | H412 | 109.5° | 109.5° |
| C38 | C41 | H413 | 109.5° | 109.5° |
| H401 | C40 | H402 | 109.5° | 109.5° |
| H401 | C40 | H403 | 109.5° | 109.5° |
| H402 | C40 | H403 | 109.4° | 109.5° |
| H391 | C39 | H392 | 109.5° | 109.5° |
| H391 | C39 | H393 | 109.5° | 109.5° |
| H392 | C39 | H393 | 109.5° | 109.5° |
| H411 | C41 | H412 | 109.5° | 109.5° |
| H411 | C41 | H413 | 109.4° | 109.4° |
| H412 | C41 | H413 | 109.5° | 109.4° |
| C29 | C28 | H281 | 108.4° | 109.5° |
| C29 | C28 | H282 | 108.8° | 109.5° |
| C28 | C29 | C30 | 120.0° | 120.0° |
| C28 | C29 | C34 | 120.4° | 120.0° |
| H281 | C28 | H282 | 111.1° | 109.5° |
| C30 | C29 | C34 | 119.6° | 120.0° |
| C29 | C30 | C31 | 119.0° | 120.0° |
| C29 | C30 | H301 | 120.5° | 120.0° |
| C29 | C34 | C33 | 120.5° | 120.0° |
| C29 | C34 | H341 | 119.7° | 120.0° |
| C31 | C30 | H301 | 120.5° | 120.0° |
| C30 | C31 | C32 | 121.9° | 120.0° |
| C30 | C31 | H311 | 119.1° | 120.0° |
| C32 | C31 | H311 | 119.0° | 120.0° |
| C31 | C32 | C33 | 119.0° | 120.0° |
| C31 | C32 | H321 | 120.5° | 119.9° |
| C33 | C32 | H321 | 120.5° | 120.0° |
| C32 | C33 | C34 | 119.9° | 120.0° |
| C32 | C33 | H331 | 120.1° | 120.0° |
| C34 | C33 | H331 | 120.1° | 120.0° |
| C33 | C34 | H341 | 119.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O43 | C27 | O42 | C6 | 178.8° | 179.9° |
| O43 | C27 | O42 | H421 | 0.0° | 0.0° |
| O43 | C27 | C6 | C5 | 30.3° | 179.7° |
| O43 | C27 | C6 | C1 | 148.2° | 0.0° |
| O42 | C27 | C6 | C5 | 148.5° | 0.2° |
| O42 | C27 | C6 | C1 | 32.9° | 180.0° |
| C6 | C27 | O42 | H421 | 178.8° | 180.0° |
| C27 | C6 | C5 | C1 | 178.6° | 179.8° |
| C27 | C6 | C5 | C4 | 179.7° | 179.7° |
| C27 | C6 | C5 | H51 | 0.3° | 0.2° |
| C27 | C6 | C1 | O9 | 0.8° | 0.0° |
| C27 | C6 | C1 | C2 | 179.7° | 179.9° |
| C6 | C5 | C4 | H51 | 180.0° | 179.5° |
| C5 | C6 | C1 | O9 | 179.3° | 179.8° |
| C5 | C6 | C1 | C2 | 1.8° | 0.3° |
| C6 | C5 | C4 | C3 | 0.1° | 0.5° |
| C6 | C5 | C4 | C7 | 177.2° | 179.7° |
| C1 | C6 | C5 | C4 | 1.2° | 0.5° |
| C1 | C6 | C5 | H51 | 178.9° | 180.0° |
| C6 | C1 | O9 | C2 | 178.8° | 180.0° |
| C6 | C1 | O9 | C23 | 125.0° | 180.0° |
| C6 | C1 | C2 | C3 | 1.2° | 0.0° |
| C6 | C1 | C2 | H21 | 178.8° | 180.0° |
| C5 | C4 | C3 | C2 | 0.7° | 0.2° |
| C5 | C4 | C3 | C7 | 176.9° | 179.8° |
| C5 | C4 | C3 | H31 | 179.3° | 179.8° |
| C5 | C4 | C7 | C8 | 41.8° | 90.2° |
| C5 | C4 | C7 | H71 | 69.8° | 149.8° |
| C5 | C4 | C7 | H72 | 161.8° | 29.8° |
| H51 | C5 | C4 | C3 | 179.9° | 180.0° |
| H51 | C5 | C4 | C7 | 2.8° | 0.2° |
| C1 | O9 | C23 | C24 | 173.0° | 180.0° |
| C1 | O9 | C23 | H231 | 68.3° | 60.0° |
| C1 | O9 | C23 | H232 | 53.0° | 60.0° |
| O9 | C1 | C2 | C3 | 180.0° | 180.0° |
| O9 | C1 | C2 | H21 | 0.0° | 0.0° |
| C2 | C1 | O9 | C23 | 56.2° | 0.0° |
| C1 | C2 | C3 | H21 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | H31 | 180.0° | 180.0° |
| O9 | C23 | C24 | H231 | 118.7° | 120.0° |
| O9 | C23 | C24 | H232 | 120.0° | 120.0° |
| O9 | C23 | H231 | H232 | 119.2° | 120.0° |
| O9 | C23 | C24 | O25 | 166.3° | 0.0° |
| O9 | C23 | C24 | O26 | 16.9° | 180.0° |
| C24 | C23 | H231 | H232 | 119.2° | 120.0° |
| C23 | C24 | O25 | O26 | 176.9° | 180.0° |
| C23 | C24 | O26 | H261 | 176.8° | 180.0° |
| H231 | C23 | C24 | O25 | 47.6° | 120.0° |
| H231 | C23 | C24 | O26 | 135.6° | 60.0° |
| H232 | C23 | C24 | O25 | 73.7° | 120.0° |
| H232 | C23 | C24 | O26 | 103.1° | 60.0° |
| O25 | C24 | O26 | H261 | 0.0° | 0.0° |
| C2 | C3 | C4 | H31 | 180.0° | 179.9° |
| C2 | C3 | C4 | C7 | 177.7° | 180.0° |
| H21 | C2 | C3 | C4 | 180.0° | 180.0° |
| H21 | C2 | C3 | H31 | 0.0° | 0.1° |
| C3 | C4 | C7 | C8 | 141.2° | 90.0° |
| C3 | C4 | C7 | H71 | 107.2° | 30.0° |
| C3 | C4 | C7 | H72 | 21.2° | 150.0° |
| H31 | C3 | C4 | C7 | 2.4° | 0.0° |
| C4 | C7 | C8 | H71 | 111.6° | 120.0° |
| C4 | C7 | C8 | H72 | 120.0° | 120.0° |
| C4 | C7 | H71 | H72 | 115.3° | 120.0° |
| C4 | C7 | C8 | C11 | 65.2° | 175.0° |
| C4 | C7 | C8 | N10 | 174.2° | 65.0° |
| C4 | C7 | C8 | H81 | 61.5° | 55.0° |
| C8 | C7 | H71 | H72 | 115.2° | 120.0° |
| C7 | C8 | C11 | N10 | 113.7° | 120.0° |
| C7 | C8 | C11 | H81 | 123.1° | 120.0° |
| C7 | C8 | N10 | H81 | 124.1° | 120.0° |
| C7 | C8 | C11 | N13 | 53.3° | 54.6° |
| C7 | C8 | C11 | O14 | 108.6° | 65.5° |
| C7 | C8 | C11 | H111 | 171.7° | 174.6° |
| C7 | C8 | N10 | C12 | 162.7° | 156.9° |
| C7 | C8 | N10 | H101 | 77.3° | 89.4° |
| H71 | C7 | C8 | C11 | 176.8° | 65.0° |
| H71 | C7 | C8 | N10 | 74.2° | 55.0° |
| H71 | C7 | C8 | H81 | 50.0° | 175.0° |
| H72 | C7 | C8 | C11 | 54.8° | 55.0° |
| H72 | C7 | C8 | N10 | 54.2° | 175.0° |
| H72 | C7 | C8 | H81 | 178.4° | 65.0° |
| C11 | C8 | N10 | H81 | 126.7° | 120.0° |
| C8 | C11 | N13 | O14 | 161.6° | 120.1° |
| C8 | C11 | N13 | H111 | 120.8° | 120.0° |
| C8 | C11 | O14 | H111 | 102.9° | 120.0° |
| C8 | C11 | N13 | C15 | 176.2° | 141.5° |
| C8 | C11 | N13 | H131 | 56.2° | 27.7° |
| C8 | C11 | O14 | H141 | 103.9° | 60.0° |
| C11 | C8 | N10 | C12 | 88.2° | 83.1° |
| C11 | C8 | N10 | H101 | 31.8° | 30.6° |
| N10 | C8 | C11 | N13 | 60.4° | 65.4° |
| N10 | C8 | C11 | O14 | 137.7° | 174.6° |
| N10 | C8 | C11 | H111 | 58.0° | 54.6° |
| C8 | N10 | C12 | H101 | 120.0° | 113.8° |
| C8 | N10 | C12 | O20 | 12.3° | 100.0° |
| C8 | N10 | C12 | C21 | 174.4° | 140.0° |
| C8 | N10 | C12 | H121 | 94.2° | 20.0° |
| H81 | C8 | C11 | N13 | 176.4° | 174.6° |
| H81 | C8 | C11 | O14 | 14.5° | 54.5° |
| H81 | C8 | C11 | H111 | 65.2° | 65.5° |
| H81 | C8 | N10 | C12 | 38.6° | 36.9° |
| H81 | C8 | N10 | H101 | 158.6° | 150.7° |
| N13 | C11 | O14 | H111 | 97.7° | 119.9° |
| C11 | N13 | C15 | H131 | 120.0° | 113.8° |
| C11 | N13 | C15 | C16 | 125.7° | 180.0° |
| C11 | N13 | C15 | H151 | 7.5° | 60.0° |
| C11 | N13 | C15 | H152 | 114.3° | 60.0° |
| N13 | C11 | O14 | H141 | 96.8° | 60.0° |
| O14 | C11 | N13 | C15 | 14.6° | 98.5° |
| O14 | C11 | N13 | H131 | 105.4° | 147.8° |
| H111 | C11 | N13 | C15 | 63.0° | 21.5° |
| H111 | C11 | N13 | H131 | 177.0° | 92.3° |
| H111 | C11 | O14 | H141 | 0.9° | 180.0° |
| N13 | C15 | C16 | H151 | 118.2° | 120.0° |
| N13 | C15 | C16 | H152 | 120.0° | 120.0° |
| N13 | C15 | H151 | H152 | 118.9° | 120.0° |
| N13 | C15 | C16 | C17 | 82.6° | 180.0° |
| N13 | C15 | C16 | H161 | 32.6° | 60.0° |
| N13 | C15 | C16 | H162 | 157.3° | 60.0° |
| H131 | N13 | C15 | C16 | 5.7° | 66.2° |
| H131 | N13 | C15 | H151 | 112.5° | 173.8° |
| H131 | N13 | C15 | H152 | 125.8° | 53.8° |
| C16 | C15 | H151 | H152 | 118.9° | 120.0° |
| C15 | C16 | C17 | H161 | 115.2° | 120.0° |
| C15 | C16 | C17 | H162 | 120.0° | 120.0° |
| C15 | C16 | H161 | H162 | 117.1° | 120.0° |
| C15 | C16 | C17 | C18 | 117.5° | 180.0° |
| C15 | C16 | C17 | H171 | 2.4° | 60.0° |
| C15 | C16 | C17 | H172 | 122.5° | 60.0° |
| H151 | C15 | C16 | C17 | 159.1° | 60.0° |
| H151 | C15 | C16 | H161 | 85.6° | 180.0° |
| H151 | C15 | C16 | H162 | 39.1° | 59.9° |
| H152 | C15 | C16 | C17 | 37.4° | 60.0° |
| H152 | C15 | C16 | H161 | 152.6° | 60.0° |
| H152 | C15 | C16 | H162 | 82.6° | 180.0° |
| C17 | C16 | H161 | H162 | 117.2° | 120.0° |
| C16 | C17 | C18 | H171 | 120.0° | 120.0° |
| C16 | C17 | C18 | H172 | 120.0° | 120.0° |
| C16 | C17 | H171 | H172 | 120.0° | 120.0° |
| C16 | C17 | C18 | C19 | 116.0° | 180.0° |
| C16 | C17 | C18 | H181 | 129.3° | 60.0° |
| C16 | C17 | C18 | H182 | 4.0° | 60.0° |
| H161 | C16 | C17 | C18 | 127.2° | 60.0° |
| H161 | C16 | C17 | H171 | 112.8° | 180.0° |
| H161 | C16 | C17 | H172 | 7.3° | 60.0° |
| H162 | C16 | C17 | C18 | 2.5° | 60.0° |
| H162 | C16 | C17 | H171 | 122.4° | 60.0° |
| H162 | C16 | C17 | H172 | 117.5° | 180.0° |
| C18 | C17 | H171 | H172 | 120.0° | 120.0° |
| C17 | C18 | C19 | H181 | 114.7° | 120.0° |
| C17 | C18 | C19 | H182 | 120.0° | 120.0° |
| C17 | C18 | H181 | H182 | 116.9° | 120.0° |
| C17 | C18 | C19 | H191 | 73.1° | 60.0° |
| C17 | C18 | C19 | H192 | 166.9° | 60.0° |
| C17 | C18 | C19 | H193 | 46.9° | 180.0° |
| H171 | C17 | C18 | C19 | 4.0° | 60.0° |
| H171 | C17 | C18 | H181 | 110.7° | 180.0° |
| H171 | C17 | C18 | H182 | 124.0° | 60.0° |
| H172 | C17 | C18 | C19 | 124.0° | 60.0° |
| H172 | C17 | C18 | H181 | 9.3° | 60.0° |
| H172 | C17 | C18 | H182 | 116.0° | 180.0° |
| C19 | C18 | H181 | H182 | 116.9° | 120.0° |
| C18 | C19 | H191 | H192 | 120.0° | 120.0° |
| C18 | C19 | H191 | H193 | 120.0° | 120.0° |
| C18 | C19 | H192 | H193 | 120.0° | 120.1° |
| H181 | C18 | C19 | H191 | 41.6° | 60.0° |
| H181 | C18 | C19 | H192 | 78.4° | 180.0° |
| H181 | C18 | C19 | H193 | 161.6° | 60.0° |
| H182 | C18 | C19 | H191 | 166.9° | 180.0° |
| H182 | C18 | C19 | H192 | 46.9° | 60.0° |
| H182 | C18 | C19 | H193 | 73.1° | 60.1° |
| H191 | C19 | H192 | H193 | 120.0° | 120.0° |
| N10 | C12 | O20 | C21 | 163.1° | 120.0° |
| N10 | C12 | O20 | H121 | 94.9° | 120.0° |
| N10 | C12 | C21 | H121 | 87.9° | 120.0° |
| N10 | C12 | O20 | H201 | 161.6° | 60.0° |
| N10 | C12 | C21 | N22 | 151.5° | 175.0° |
| N10 | C12 | C21 | C28 | 93.9° | 55.0° |
| N10 | C12 | C21 | H211 | 26.9° | 65.0° |
| H101 | N10 | C12 | O20 | 107.7° | 13.8° |
| H101 | N10 | C12 | C21 | 54.4° | 106.2° |
| H101 | N10 | C12 | H121 | 145.9° | 133.7° |
| O20 | C12 | C21 | H121 | 109.7° | 120.0° |
| O20 | C12 | C21 | N22 | 46.1° | 55.0° |
| O20 | C12 | C21 | C28 | 68.5° | 65.0° |
| O20 | C12 | C21 | H211 | 170.7° | 175.0° |
| C21 | C12 | O20 | H201 | 1.5° | 60.0° |
| C12 | C21 | N22 | C28 | 117.0° | 120.0° |
| C12 | C21 | N22 | H211 | 122.6° | 120.0° |
| C12 | C21 | C28 | H211 | 123.4° | 120.0° |
| C12 | C21 | N22 | C35 | 84.7° | 84.6° |
| C12 | C21 | N22 | H221 | 35.3° | 29.1° |
| C12 | C21 | C28 | C29 | 165.9° | 177.0° |
| C12 | C21 | C28 | H281 | 46.7° | 63.1° |
| C12 | C21 | C28 | H282 | 74.1° | 57.0° |
| H121 | C12 | O20 | H201 | 103.5° | 180.0° |
| H121 | C12 | C21 | N22 | 63.6° | 65.0° |
| H121 | C12 | C21 | C28 | 178.3° | 175.0° |
| H121 | C12 | C21 | H211 | 60.9° | 55.0° |
| N22 | C21 | C28 | H211 | 125.1° | 120.1° |
| C21 | N22 | C35 | H221 | 120.0° | 113.8° |
| C21 | N22 | C35 | O36 | 13.0° | 77.2° |
| C21 | N22 | C35 | O37 | 176.1° | 162.7° |
| C21 | N22 | C35 | H351 | 76.2° | 42.7° |
| N22 | C21 | C28 | C29 | 82.6° | 63.0° |
| N22 | C21 | C28 | H281 | 158.3° | 56.9° |
| N22 | C21 | C28 | H282 | 37.4° | 176.9° |
| C28 | C21 | N22 | C35 | 158.3° | 155.4° |
| C28 | C21 | N22 | H221 | 81.7° | 90.8° |
| C21 | C28 | C29 | H281 | 119.1° | 120.0° |
| C21 | C28 | C29 | H282 | 120.0° | 120.0° |
| C21 | C28 | H281 | H282 | 119.4° | 120.0° |
| C21 | C28 | C29 | C30 | 71.3° | 95.2° |
| C21 | C28 | C29 | C34 | 110.7° | 85.2° |
| H211 | C21 | N22 | C35 | 37.8° | 35.3° |
| H211 | C21 | N22 | H221 | 157.8° | 149.1° |
| H211 | C21 | C28 | C29 | 42.5° | 57.0° |
| H211 | C21 | C28 | H281 | 76.7° | 177.0° |
| H211 | C21 | C28 | H282 | 162.5° | 63.0° |
| N22 | C35 | O36 | O37 | 161.8° | 120.0° |
| N22 | C35 | O36 | H351 | 103.5° | 119.9° |
| N22 | C35 | O37 | H351 | 112.1° | 119.9° |
| N22 | C35 | O36 | H361 | 60.4° | 64.9° |
| N22 | C35 | O37 | C38 | 173.1° | 152.7° |
| H221 | N22 | C35 | O36 | 107.0° | 36.5° |
| H221 | N22 | C35 | O37 | 56.1° | 83.5° |
| H221 | N22 | C35 | H351 | 163.8° | 156.5° |
| O36 | C35 | O37 | H351 | 85.2° | 120.1° |
| O36 | C35 | O37 | C38 | 10.4° | 87.3° |
| O37 | C35 | O36 | H361 | 101.4° | 55.0° |
| C35 | O37 | C38 | C40 | 54.0° | 56.2° |
| C35 | O37 | C38 | C39 | 69.6° | 176.2° |
| C35 | O37 | C38 | C41 | 173.3° | 63.9° |
| H351 | C35 | O36 | H361 | 163.8° | 175.2° |
| H351 | C35 | O37 | C38 | 74.8° | 32.7° |
| O37 | C38 | C40 | C39 | 123.2° | 120.0° |
| O37 | C38 | C40 | C41 | 115.0° | 120.0° |
| O37 | C38 | C39 | C41 | 113.6° | 120.0° |
| O37 | C38 | C40 | H401 | 13.5° | 52.0° |
| O37 | C38 | C40 | H402 | 133.5° | 172.0° |
| O37 | C38 | C40 | H403 | 106.5° | 67.9° |
| O37 | C38 | C39 | H391 | 70.5° | 60.0° |
| O37 | C38 | C39 | H392 | 169.5° | 180.0° |
| O37 | C38 | C39 | H393 | 49.5° | 60.0° |
| O37 | C38 | C41 | H411 | 84.4° | 67.4° |
| O37 | C38 | C41 | H412 | 35.7° | 172.6° |
| O37 | C38 | C41 | H413 | 155.7° | 52.6° |
| C40 | C38 | C39 | C41 | 122.7° | 120.0° |
| C38 | C40 | H401 | H402 | 120.0° | 120.0° |
| C38 | C40 | H401 | H403 | 120.0° | 119.9° |
| C38 | C40 | H402 | H403 | 120.0° | 120.0° |
| C40 | C38 | C39 | H391 | 53.2° | 180.0° |
| C40 | C38 | C39 | H392 | 66.8° | 60.0° |
| C40 | C38 | C39 | H393 | 173.2° | 60.0° |
| C40 | C38 | C41 | H411 | 35.1° | 52.7° |
| C40 | C38 | C41 | H412 | 155.2° | 67.3° |
| C40 | C38 | C41 | H413 | 84.8° | 172.6° |
| C39 | C38 | C40 | H401 | 136.7° | 67.9° |
| C39 | C38 | C40 | H402 | 103.3° | 52.1° |
| C39 | C38 | C40 | H403 | 16.7° | 172.1° |
| C38 | C39 | H391 | H392 | 120.0° | 120.0° |
| C38 | C39 | H391 | H393 | 120.0° | 120.0° |
| C38 | C39 | H392 | H393 | 120.0° | 120.0° |
| C39 | C38 | C41 | H411 | 157.8° | 172.7° |
| C39 | C38 | C41 | H412 | 82.2° | 52.6° |
| C39 | C38 | C41 | H413 | 37.8° | 67.4° |
| C41 | C38 | C40 | H401 | 101.6° | 172.1° |
| C41 | C38 | C40 | H402 | 18.5° | 67.9° |
| C41 | C38 | C40 | H403 | 138.5° | 52.1° |
| C41 | C38 | C39 | H391 | 175.9° | 60.0° |
| C41 | C38 | C39 | H392 | 55.9° | 60.0° |
| C41 | C38 | C39 | H393 | 64.1° | 180.0° |
| C38 | C41 | H411 | H412 | 120.0° | 120.0° |
| C38 | C41 | H411 | H413 | 120.0° | 120.0° |
| C38 | C41 | H412 | H413 | 120.1° | 120.1° |
| H401 | C40 | H402 | H403 | 120.0° | 120.1° |
| H391 | C39 | H392 | H393 | 120.0° | 120.0° |
| H411 | C41 | H412 | H413 | 119.9° | 119.9° |
| C29 | C28 | H281 | H282 | 119.5° | 120.0° |
| C28 | C29 | C30 | C34 | 178.0° | 179.7° |
| C28 | C29 | C30 | C31 | 178.5° | 180.0° |
| C28 | C29 | C30 | H301 | 1.4° | 0.1° |
| C28 | C29 | C34 | C33 | 179.9° | 179.8° |
| C28 | C29 | C34 | H341 | 0.1° | 0.3° |
| H281 | C28 | C29 | C30 | 47.8° | 24.8° |
| H281 | C28 | C29 | C34 | 130.2° | 154.9° |
| H282 | C28 | C29 | C30 | 168.7° | 144.8° |
| H282 | C28 | C29 | C34 | 9.3° | 34.9° |
| C29 | C30 | C31 | H301 | 180.0° | 180.0° |
| C29 | C30 | C31 | C32 | 0.8° | 0.0° |
| C29 | C30 | C31 | H311 | 179.2° | 179.9° |
| C30 | C29 | C34 | C33 | 2.1° | 0.6° |
| C30 | C29 | C34 | H341 | 177.9° | 180.0° |
| C34 | C29 | C30 | C31 | 0.5° | 0.3° |
| C34 | C29 | C30 | H301 | 179.5° | 179.7° |
| C29 | C34 | C33 | C32 | 2.4° | 0.5° |
| C29 | C34 | C33 | H341 | 180.0° | 179.5° |
| C29 | C34 | C33 | H331 | 177.7° | 179.7° |
| C30 | C31 | C32 | H311 | 180.0° | 179.9° |
| C30 | C31 | C32 | C33 | 0.5° | 0.1° |
| C30 | C31 | C32 | H321 | 179.5° | 180.0° |
| H301 | C30 | C31 | C32 | 179.2° | 179.9° |
| H301 | C30 | C31 | H311 | 0.8° | 0.1° |
| C31 | C32 | C33 | H321 | 180.0° | 180.0° |
| C31 | C32 | C33 | C34 | 1.1° | 0.2° |
| C31 | C32 | C33 | H331 | 179.0° | 180.0° |
| H311 | C31 | C32 | C33 | 179.5° | 180.0° |
| H311 | C31 | C32 | H321 | 0.5° | 0.1° |
| C32 | C33 | C34 | H331 | 180.0° | 179.8° |
| C32 | C33 | C34 | H341 | 177.7° | 180.0° |
| H321 | C32 | C33 | C34 | 179.0° | 179.8° |
| H321 | C32 | C33 | H331 | 1.0° | 0.0° |
| H331 | C33 | C34 | H341 | 2.3° | 0.2° |
