AAU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.43Å | |
| C1 | H11A | sing | 1.09Å | 1.11Å | |
| C1 | H12A | sing | 1.09Å | 1.11Å | |
| C1 | H13A | sing | 1.09Å | 1.12Å | |
| O2 | C3 | sing | 1.36Å | 1.42Å | |
| C3 | C4 | doub | 1.39Å | 1.44Å | Aromatic |
| C3 | C46 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C5 | C44 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | N7 | sing | 1.46Å | 1.50Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| N7 | C8 | sing | 1.46Å | 1.51Å | |
| N7 | C31 | sing | 1.32Å | 1.39Å | |
| C8 | C9 | sing | 1.53Å | 1.56Å | |
| C8 | C16 | sing | 1.54Å | 1.58Å | |
| C8 | H8 | sing | 1.09Å | 1.11Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C10 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.43Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | doub | 1.38Å | 1.42Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | O17 | sing | 1.43Å | 1.40Å | |
| C16 | C18 | sing | 1.52Å | 1.54Å | |
| C16 | H16 | sing | 1.09Å | 1.12Å | |
| O17 | H17 | sing | 0.97Å | 0.95Å | |
| C18 | N19 | sing | 1.45Å | 1.46Å | |
| C18 | H181 | sing | 1.09Å | 1.11Å | |
| C18 | H182 | sing | 1.09Å | 1.12Å | |
| N19 | N20 | sing | 1.40Å | 1.28Å | |
| N19 | C33 | sing | 1.35Å | 1.41Å | |
| N20 | C21 | sing | 1.47Å | 1.49Å | |
| N20 | C31 | sing | 1.35Å | 1.39Å | |
| C21 | C22 | sing | 1.51Å | 1.49Å | |
| C21 | H211 | sing | 1.09Å | 1.12Å | |
| C21 | H212 | sing | 1.09Å | 1.11Å | |
| C22 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| C22 | C30 | sing | 1.38Å | 1.41Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.10Å | |
| C24 | C25 | doub | 1.39Å | 1.41Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| C25 | O26 | sing | 1.36Å | 1.38Å | |
| C25 | C27 | sing | 1.39Å | 1.43Å | Aromatic |
| O26 | H26 | sing | 0.97Å | 0.95Å | |
| C27 | O28 | sing | 1.36Å | 1.40Å | |
| C27 | C30 | doub | 1.39Å | 1.43Å | Aromatic |
| O28 | C29 | sing | 1.43Å | 1.42Å | |
| C29 | H291 | sing | 1.09Å | 1.12Å | |
| C29 | H292 | sing | 1.09Å | 1.12Å | |
| C29 | H293 | sing | 1.09Å | 1.12Å | |
| C30 | H30 | sing | 1.08Å | 1.10Å | |
| C31 | O32 | doub | 1.22Å | 1.24Å | |
| C33 | O34 | doub | 1.21Å | 1.24Å | |
| C33 | C35 | sing | 1.51Å | 1.58Å | |
| C35 | C36 | sing | 1.53Å | 1.58Å | |
| C35 | H351 | sing | 1.09Å | 1.11Å | |
| C35 | H352 | sing | 1.09Å | 1.11Å | |
| C36 | C37 | sing | 1.51Å | 1.53Å | |
| C36 | H361 | sing | 1.09Å | 1.12Å | |
| C36 | H362 | sing | 1.09Å | 1.12Å | |
| C37 | C38 | doub | 1.38Å | 1.43Å | Aromatic |
| C37 | C43 | sing | 1.38Å | 1.42Å | Aromatic |
| C38 | C39 | sing | 1.38Å | 1.42Å | Aromatic |
| C38 | H38 | sing | 1.08Å | 1.10Å | |
| C39 | C40 | doub | 1.39Å | 1.40Å | Aromatic |
| C39 | H39 | sing | 1.08Å | 1.10Å | |
| C40 | O41 | sing | 1.36Å | 1.38Å | |
| C40 | C42 | sing | 1.39Å | 1.41Å | Aromatic |
| O41 | H41 | sing | 0.97Å | 0.95Å | |
| C42 | C43 | doub | 1.38Å | 1.43Å | Aromatic |
| C42 | H42 | sing | 1.08Å | 1.10Å | |
| C43 | H43 | sing | 1.08Å | 1.10Å | |
| C44 | C45 | sing | 1.38Å | 1.42Å | Aromatic |
| C44 | H44 | sing | 1.08Å | 1.10Å | |
| C45 | C46 | doub | 1.39Å | 1.41Å | Aromatic |
| C45 | H45 | sing | 1.08Å | 1.10Å | |
| C46 | O47 | sing | 1.36Å | 1.38Å | |
| O47 | H47 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | H11A | 118.3° | 109.5° |
| O2 | C1 | H12A | 109.0° | 109.4° |
| O2 | C1 | H13A | 109.0° | 109.5° |
| C1 | O2 | C3 | 118.4° | 106.8° |
| H11A | C1 | H12A | 109.0° | 109.5° |
| H11A | C1 | H13A | 109.0° | 109.5° |
| H12A | C1 | H13A | 101.1° | 109.5° |
| O2 | C3 | C4 | 124.0° | 120.1° |
| O2 | C3 | C46 | 117.9° | 120.1° |
| C4 | C3 | C46 | 118.1° | 119.8° |
| C3 | C4 | C5 | 120.7° | 120.0° |
| C3 | C4 | H4 | 120.6° | 120.0° |
| C3 | C46 | C45 | 121.4° | 119.8° |
| C3 | C46 | O47 | 120.1° | 120.1° |
| C5 | C4 | H4 | 118.7° | 120.0° |
| C4 | C5 | C6 | 118.8° | 120.0° |
| C4 | C5 | C44 | 119.9° | 120.1° |
| C6 | C5 | C44 | 121.3° | 119.9° |
| C5 | C6 | N7 | 122.1° | 109.5° |
| C5 | C6 | H61 | 107.7° | 109.5° |
| C5 | C6 | H62 | 107.7° | 109.4° |
| C5 | C44 | C45 | 120.3° | 120.2° |
| C5 | C44 | H44 | 119.0° | 119.9° |
| N7 | C6 | H61 | 107.7° | 109.5° |
| N7 | C6 | H62 | 107.8° | 109.4° |
| C6 | N7 | C8 | 121.1° | 116.6° |
| C6 | N7 | C31 | 114.1° | 116.6° |
| H61 | C6 | H62 | 102.1° | 109.5° |
| C8 | N7 | C31 | 124.7° | 126.8° |
| N7 | C8 | C9 | 112.1° | 109.3° |
| N7 | C8 | C16 | 113.1° | 110.5° |
| N7 | C8 | H8 | 105.7° | 109.3° |
| N7 | C31 | N20 | 121.5° | 125.0° |
| N7 | C31 | O32 | 118.9° | 117.5° |
| C9 | C8 | C16 | 111.7° | 109.1° |
| C9 | C8 | H8 | 107.4° | 109.3° |
| C8 | C9 | C10 | 113.4° | 109.5° |
| C8 | C9 | H91 | 110.7° | 109.5° |
| C8 | C9 | H92 | 110.7° | 109.5° |
| C16 | C8 | H8 | 106.3° | 109.3° |
| C8 | C16 | O17 | 107.4° | 109.6° |
| C8 | C16 | C18 | 117.3° | 108.8° |
| C8 | C16 | H16 | 104.7° | 109.5° |
| C10 | C9 | H91 | 110.8° | 109.5° |
| C10 | C9 | H92 | 110.8° | 109.5° |
| C9 | C10 | C11 | 120.8° | 120.0° |
| C9 | C10 | C15 | 120.8° | 120.0° |
| H91 | C9 | H92 | 99.6° | 109.5° |
| C11 | C10 | C15 | 118.5° | 120.0° |
| C10 | C11 | C12 | 120.6° | 120.0° |
| C10 | C11 | H11 | 119.7° | 120.0° |
| C10 | C15 | C14 | 121.1° | 120.0° |
| C10 | C15 | H15 | 119.6° | 120.0° |
| C12 | C11 | H11 | 119.7° | 120.0° |
| C11 | C12 | C13 | 120.3° | 120.0° |
| C11 | C12 | H12 | 120.0° | 120.0° |
| C13 | C12 | H12 | 119.7° | 120.0° |
| C12 | C13 | C14 | 119.9° | 120.0° |
| C12 | C13 | H13 | 120.0° | 120.0° |
| C14 | C13 | H13 | 120.0° | 120.0° |
| C13 | C14 | C15 | 119.6° | 120.0° |
| C13 | C14 | H14 | 120.0° | 120.0° |
| C15 | C14 | H14 | 120.5° | 120.0° |
| C14 | C15 | H15 | 119.3° | 120.0° |
| O17 | C16 | C18 | 106.6° | 109.8° |
| O17 | C16 | H16 | 115.7° | 109.6° |
| C16 | O17 | H17 | 107.4° | 106.8° |
| C18 | C16 | H16 | 105.5° | 109.6° |
| C16 | C18 | N19 | 108.1° | 112.7° |
| C16 | C18 | H181 | 112.7° | 108.8° |
| C16 | C18 | H182 | 112.7° | 108.8° |
| N19 | C18 | H181 | 112.7° | 108.9° |
| N19 | C18 | H182 | 112.7° | 108.8° |
| C18 | N19 | N20 | 118.7° | 119.7° |
| C18 | N19 | C33 | 127.1° | 120.1° |
| H181 | C18 | H182 | 97.8° | 108.7° |
| N20 | N19 | C33 | 114.1° | 120.1° |
| N19 | N20 | C21 | 121.5° | 120.2° |
| N19 | N20 | C31 | 122.2° | 119.7° |
| N19 | C33 | O34 | 117.9° | 120.0° |
| N19 | C33 | C35 | 125.7° | 120.0° |
| C21 | N20 | C31 | 116.2° | 120.1° |
| N20 | C21 | C22 | 118.4° | 109.5° |
| N20 | C21 | H211 | 109.0° | 109.4° |
| N20 | C21 | H212 | 109.0° | 109.5° |
| N20 | C31 | O32 | 119.6° | 117.5° |
| C22 | C21 | H211 | 109.0° | 109.5° |
| C22 | C21 | H212 | 109.0° | 109.5° |
| C21 | C22 | C23 | 119.8° | 119.9° |
| C21 | C22 | C30 | 120.0° | 119.9° |
| H211 | C21 | H212 | 101.0° | 109.5° |
| C23 | C22 | C30 | 120.2° | 120.2° |
| C22 | C23 | C24 | 120.2° | 120.1° |
| C22 | C23 | H23 | 119.8° | 120.0° |
| C22 | C30 | C27 | 120.6° | 120.0° |
| C22 | C30 | H30 | 119.0° | 120.0° |
| C24 | C23 | H23 | 120.0° | 119.9° |
| C23 | C24 | C25 | 119.8° | 120.0° |
| C23 | C24 | H24 | 120.3° | 120.0° |
| C25 | C24 | H24 | 119.9° | 120.0° |
| C24 | C25 | O26 | 118.7° | 120.0° |
| C24 | C25 | C27 | 121.2° | 119.9° |
| O26 | C25 | C27 | 120.2° | 120.1° |
| C25 | O26 | H26 | 118.6° | 106.8° |
| C25 | C27 | O28 | 117.2° | 120.1° |
| C25 | C27 | C30 | 118.1° | 119.8° |
| O28 | C27 | C30 | 124.7° | 120.1° |
| C27 | O28 | C29 | 118.0° | 106.8° |
| C27 | C30 | H30 | 120.4° | 120.0° |
| O28 | C29 | H291 | 118.0° | 109.4° |
| O28 | C29 | H292 | 109.2° | 109.5° |
| O28 | C29 | H293 | 109.1° | 109.4° |
| H291 | C29 | H292 | 109.1° | 109.5° |
| H291 | C29 | H293 | 109.1° | 109.5° |
| H292 | C29 | H293 | 100.9° | 109.5° |
| O34 | C33 | C35 | 116.4° | 120.0° |
| C33 | C35 | C36 | 108.4° | 109.4° |
| C33 | C35 | H351 | 112.6° | 109.5° |
| C33 | C35 | H352 | 112.6° | 109.5° |
| C36 | C35 | H351 | 112.6° | 109.4° |
| C36 | C35 | H352 | 112.5° | 109.5° |
| C35 | C36 | C37 | 127.4° | 109.4° |
| C35 | C36 | H361 | 106.0° | 109.5° |
| C35 | C36 | H362 | 106.0° | 109.5° |
| H351 | C35 | H352 | 97.9° | 109.5° |
| C37 | C36 | H361 | 105.9° | 109.5° |
| C37 | C36 | H362 | 105.9° | 109.4° |
| C36 | C37 | C38 | 116.4° | 119.9° |
| C36 | C37 | C43 | 125.8° | 120.0° |
| H361 | C36 | H362 | 103.4° | 109.5° |
| C38 | C37 | C43 | 117.8° | 120.1° |
| C37 | C38 | C39 | 121.5° | 120.0° |
| C37 | C38 | H38 | 119.7° | 120.0° |
| C37 | C43 | C42 | 120.6° | 120.1° |
| C37 | C43 | H43 | 119.2° | 119.9° |
| C39 | C38 | H38 | 118.7° | 120.0° |
| C38 | C39 | C40 | 119.9° | 120.0° |
| C38 | C39 | H39 | 120.5° | 120.1° |
| C40 | C39 | H39 | 119.6° | 120.0° |
| C39 | C40 | O41 | 118.8° | 120.1° |
| C39 | C40 | C42 | 120.0° | 119.9° |
| O41 | C40 | C42 | 121.2° | 120.1° |
| C40 | O41 | H41 | 118.8° | 106.8° |
| C40 | C42 | C43 | 120.2° | 120.0° |
| C40 | C42 | H42 | 119.3° | 120.0° |
| C43 | C42 | H42 | 120.6° | 120.0° |
| C42 | C43 | H43 | 120.1° | 120.0° |
| C45 | C44 | H44 | 120.7° | 120.0° |
| C44 | C45 | C46 | 119.7° | 120.0° |
| C44 | C45 | H45 | 120.5° | 120.0° |
| C46 | C45 | H45 | 119.8° | 120.0° |
| C45 | C46 | O47 | 118.6° | 120.1° |
| C46 | O47 | H47 | 120.1° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | H11A | H12A | 125.3° | 120.0° |
| O2 | C1 | H11A | H13A | 125.2° | 120.0° |
| O2 | C1 | H12A | H13A | 114.7° | 120.0° |
| C1 | O2 | C3 | C4 | 15.4° | 0.1° |
| C1 | O2 | C3 | C46 | 164.6° | 179.7° |
| H11A | C1 | H12A | H13A | 114.8° | 120.0° |
| H11A | C1 | O2 | C3 | 180.0° | 180.0° |
| H12A | C1 | O2 | C3 | 54.7° | 60.0° |
| H13A | C1 | O2 | C3 | 54.7° | 60.0° |
| O2 | C3 | C4 | C46 | 180.0° | 179.6° |
| O2 | C3 | C4 | C5 | 179.9° | 180.0° |
| O2 | C3 | C4 | H4 | 0.1° | 0.1° |
| O2 | C3 | C46 | C45 | 179.9° | 179.7° |
| O2 | C3 | C46 | O47 | 0.1° | 0.3° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 179.2° | 180.0° |
| C3 | C4 | C5 | C44 | 0.0° | 0.1° |
| C4 | C3 | C46 | C45 | 0.1° | 0.6° |
| C4 | C3 | C46 | O47 | 179.9° | 180.0° |
| C46 | C3 | C4 | C5 | 0.0° | 0.4° |
| C46 | C3 | C4 | H4 | 179.9° | 179.7° |
| C3 | C46 | C45 | C44 | 0.1° | 0.6° |
| C3 | C46 | C45 | O47 | 179.9° | 179.4° |
| C3 | C46 | C45 | H45 | 179.9° | 179.7° |
| C3 | C46 | O47 | H47 | 179.9° | 85.7° |
| C4 | C5 | C6 | C44 | 179.3° | 179.9° |
| C4 | C5 | C6 | N7 | 99.6° | 83.9° |
| C4 | C5 | C6 | H61 | 135.2° | 156.1° |
| C4 | C5 | C6 | H62 | 25.8° | 36.1° |
| C4 | C5 | C44 | C45 | 0.0° | 0.0° |
| C4 | C5 | C44 | H44 | 180.0° | 180.0° |
| H4 | C4 | C5 | C6 | 0.7° | 0.1° |
| H4 | C4 | C5 | C44 | 180.0° | 180.0° |
| C5 | C6 | N7 | H61 | 125.2° | 120.0° |
| C5 | C6 | N7 | H62 | 125.3° | 120.0° |
| C5 | C6 | H61 | H62 | 113.3° | 120.0° |
| C5 | C6 | N7 | C8 | 31.8° | 95.2° |
| C5 | C6 | N7 | C31 | 151.7° | 85.0° |
| C6 | C5 | C44 | C45 | 179.2° | 180.0° |
| C6 | C5 | C44 | H44 | 0.7° | 0.1° |
| C44 | C5 | C6 | N7 | 81.2° | 96.1° |
| C44 | C5 | C6 | H61 | 44.1° | 24.0° |
| C44 | C5 | C6 | H62 | 153.5° | 144.0° |
| C5 | C44 | C45 | H44 | 179.9° | 180.0° |
| C5 | C44 | C45 | C46 | 0.1° | 0.3° |
| C5 | C44 | C45 | H45 | 180.0° | 180.0° |
| N7 | C6 | H61 | H62 | 113.3° | 120.0° |
| C6 | N7 | C8 | C31 | 176.1° | 179.8° |
| C6 | N7 | C8 | C9 | 111.5° | 106.2° |
| C6 | N7 | C8 | C16 | 121.1° | 133.8° |
| C6 | N7 | C8 | H8 | 5.2° | 13.5° |
| C6 | N7 | C31 | N20 | 146.6° | 170.3° |
| C6 | N7 | C31 | O32 | 33.1° | 9.2° |
| H61 | C6 | N7 | C8 | 157.0° | 24.8° |
| H61 | C6 | N7 | C31 | 26.5° | 155.0° |
| H62 | C6 | N7 | C8 | 93.5° | 144.8° |
| H62 | C6 | N7 | C31 | 83.0° | 35.0° |
| N7 | C8 | C9 | C16 | 128.1° | 120.9° |
| N7 | C8 | C9 | H8 | 115.7° | 119.6° |
| N7 | C8 | C16 | H8 | 115.6° | 120.3° |
| N7 | C8 | C9 | C10 | 52.9° | 143.2° |
| N7 | C8 | C9 | H91 | 178.2° | 96.8° |
| N7 | C8 | C9 | H92 | 72.4° | 23.2° |
| N7 | C8 | C16 | O17 | 179.4° | 156.6° |
| N7 | C8 | C16 | C18 | 59.4° | 83.4° |
| N7 | C8 | C16 | H16 | 57.0° | 36.3° |
| C8 | N7 | C31 | N20 | 37.0° | 10.0° |
| C8 | N7 | C31 | O32 | 143.3° | 170.6° |
| C31 | N7 | C8 | C9 | 64.6° | 74.0° |
| C31 | N7 | C8 | C16 | 62.7° | 46.0° |
| C31 | N7 | C8 | H8 | 178.6° | 166.3° |
| N7 | C31 | N20 | N19 | 26.0° | 7.0° |
| N7 | C31 | N20 | C21 | 157.9° | 172.7° |
| N7 | C31 | N20 | O32 | 179.6° | 179.4° |
| C9 | C8 | C16 | H8 | 116.8° | 119.5° |
| C8 | C9 | C10 | H91 | 125.2° | 120.0° |
| C8 | C9 | C10 | H92 | 125.2° | 120.0° |
| C8 | C9 | H91 | H92 | 116.6° | 120.0° |
| C8 | C9 | C10 | C11 | 94.7° | 92.7° |
| C8 | C9 | C10 | C15 | 84.8° | 87.6° |
| C9 | C8 | C16 | O17 | 51.8° | 83.2° |
| C9 | C8 | C16 | C18 | 68.2° | 36.8° |
| C9 | C8 | C16 | H16 | 175.4° | 156.5° |
| C16 | C8 | C9 | C10 | 179.0° | 95.9° |
| C16 | C8 | C9 | H91 | 53.7° | 24.1° |
| C16 | C8 | C9 | H92 | 55.8° | 144.1° |
| C8 | C16 | O17 | C18 | 126.5° | 119.4° |
| C8 | C16 | O17 | H16 | 116.5° | 120.2° |
| C8 | C16 | C18 | H16 | 116.0° | 119.7° |
| C8 | C16 | O17 | H17 | 180.0° | 180.0° |
| C8 | C16 | C18 | N19 | 61.4° | 31.5° |
| C8 | C16 | C18 | H181 | 63.9° | 89.4° |
| C8 | C16 | C18 | H182 | 173.4° | 152.3° |
| H8 | C8 | C9 | C10 | 62.8° | 23.6° |
| H8 | C8 | C9 | H91 | 62.5° | 143.6° |
| H8 | C8 | C9 | H92 | 171.9° | 96.4° |
| H8 | C8 | C16 | O17 | 65.0° | 36.2° |
| H8 | C8 | C16 | C18 | 175.0° | 156.2° |
| H8 | C8 | C16 | H16 | 58.5° | 84.0° |
| C10 | C9 | H91 | H92 | 116.7° | 120.0° |
| C9 | C10 | C11 | C15 | 179.5° | 179.7° |
| C9 | C10 | C11 | C12 | 179.5° | 180.0° |
| C9 | C10 | C11 | H11 | 0.5° | 0.0° |
| C9 | C10 | C15 | C14 | 179.5° | 179.8° |
| C9 | C10 | C15 | H15 | 0.5° | 0.2° |
| H91 | C9 | C10 | C11 | 140.0° | 27.3° |
| H91 | C9 | C10 | C15 | 40.5° | 152.4° |
| H92 | C9 | C10 | C11 | 30.5° | 147.3° |
| H92 | C9 | C10 | C15 | 150.0° | 32.4° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C10 | C11 | C12 | H12 | 180.0° | 179.9° |
| C11 | C10 | C15 | C14 | 0.0° | 0.5° |
| C11 | C10 | C15 | H15 | 180.0° | 180.0° |
| C15 | C10 | C11 | C12 | 0.1° | 0.2° |
| C15 | C10 | C11 | H11 | 180.0° | 179.7° |
| C10 | C15 | C14 | C13 | 0.1° | 0.5° |
| C10 | C15 | C14 | H15 | 179.9° | 179.5° |
| C10 | C15 | C14 | H14 | 180.0° | 179.7° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | H13 | 179.8° | 179.9° |
| H11 | C11 | C12 | C13 | 179.9° | 180.0° |
| H11 | C11 | C12 | H12 | 0.0° | 0.1° |
| C12 | C13 | C14 | H13 | 179.9° | 179.9° |
| C12 | C13 | C14 | C15 | 0.2° | 0.2° |
| C12 | C13 | C14 | H14 | 179.9° | 180.0° |
| H12 | C12 | C13 | C14 | 179.9° | 179.9° |
| H12 | C12 | C13 | H13 | 0.2° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.8° |
| C13 | C14 | C15 | H15 | 179.9° | 180.0° |
| H13 | C13 | C14 | C15 | 179.8° | 179.8° |
| H13 | C13 | C14 | H14 | 0.2° | 0.0° |
| H14 | C14 | C15 | H15 | 0.1° | 0.2° |
| O17 | C16 | C18 | H16 | 123.6° | 120.4° |
| O17 | C16 | C18 | N19 | 178.3° | 151.4° |
| O17 | C16 | C18 | H181 | 56.5° | 30.5° |
| O17 | C16 | C18 | H182 | 53.0° | 87.7° |
| C18 | C16 | O17 | H17 | 53.5° | 60.6° |
| C16 | C18 | N19 | H181 | 125.3° | 120.8° |
| C16 | C18 | N19 | H182 | 125.2° | 120.8° |
| C16 | C18 | H181 | H182 | 118.7° | 118.4° |
| C16 | C18 | N19 | N20 | 81.9° | 53.7° |
| C16 | C18 | N19 | C33 | 94.9° | 126.3° |
| H16 | C16 | O17 | H17 | 63.5° | 59.7° |
| H16 | C16 | C18 | N19 | 54.7° | 88.2° |
| H16 | C16 | C18 | H181 | 179.9° | 150.9° |
| H16 | C16 | C18 | H182 | 70.5° | 32.6° |
| N19 | C18 | H181 | H182 | 118.6° | 118.4° |
| C18 | N19 | N20 | C33 | 177.2° | 180.0° |
| C18 | N19 | N20 | C21 | 102.6° | 108.5° |
| C18 | N19 | N20 | C31 | 81.6° | 71.2° |
| C18 | N19 | C33 | O34 | 155.3° | 0.0° |
| C18 | N19 | C33 | C35 | 24.3° | 180.0° |
| H181 | C18 | N19 | N20 | 43.4° | 174.5° |
| H181 | C18 | N19 | C33 | 139.9° | 5.5° |
| H182 | C18 | N19 | N20 | 152.9° | 67.1° |
| H182 | C18 | N19 | C33 | 30.4° | 112.9° |
| N19 | N20 | C21 | C31 | 176.1° | 179.7° |
| N19 | N20 | C21 | C22 | 46.3° | 95.0° |
| N19 | N20 | C21 | H211 | 79.0° | 145.0° |
| N19 | N20 | C21 | H212 | 171.6° | 25.0° |
| N19 | N20 | C31 | O32 | 153.6° | 172.4° |
| N20 | N19 | C33 | O34 | 21.6° | 180.0° |
| N20 | N19 | C33 | C35 | 158.8° | 0.0° |
| C33 | N19 | N20 | C21 | 80.2° | 71.5° |
| C33 | N19 | N20 | C31 | 95.6° | 108.9° |
| N19 | C33 | O34 | C35 | 179.6° | 180.0° |
| N19 | C33 | C35 | C36 | 157.1° | 180.0° |
| N19 | C33 | C35 | H351 | 31.8° | 60.1° |
| N19 | C33 | C35 | H352 | 77.7° | 60.0° |
| N20 | C21 | C22 | H211 | 125.3° | 120.0° |
| N20 | C21 | C22 | H212 | 125.3° | 120.0° |
| N20 | C21 | H211 | H212 | 114.7° | 120.0° |
| N20 | C21 | C22 | C23 | 84.7° | 90.0° |
| N20 | C21 | C22 | C30 | 95.3° | 90.3° |
| C21 | N20 | C31 | O32 | 22.5° | 7.9° |
| C31 | N20 | C21 | C22 | 137.6° | 84.7° |
| C31 | N20 | C21 | H211 | 97.1° | 35.3° |
| C31 | N20 | C21 | H212 | 12.3° | 155.3° |
| C22 | C21 | H211 | H212 | 114.7° | 120.0° |
| C21 | C22 | C23 | C30 | 179.9° | 179.7° |
| C21 | C22 | C23 | C24 | 179.6° | 180.0° |
| C21 | C22 | C23 | H23 | 0.4° | 0.0° |
| C21 | C22 | C30 | C27 | 179.8° | 179.8° |
| C21 | C22 | C30 | H30 | 0.2° | 0.3° |
| H211 | C21 | C22 | C23 | 150.0° | 30.0° |
| H211 | C21 | C22 | C30 | 30.0° | 149.7° |
| H212 | C21 | C22 | C23 | 40.5° | 150.0° |
| H212 | C21 | C22 | C30 | 139.4° | 29.7° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.1° | 0.1° |
| C22 | C23 | C24 | H24 | 179.9° | 180.0° |
| C23 | C22 | C30 | C27 | 0.2° | 0.5° |
| C23 | C22 | C30 | H30 | 179.8° | 179.9° |
| C30 | C22 | C23 | C24 | 0.3° | 0.3° |
| C30 | C22 | C23 | H23 | 179.7° | 179.7° |
| C22 | C30 | C27 | C25 | 0.2° | 0.4° |
| C22 | C30 | C27 | O28 | 180.0° | 179.7° |
| C22 | C30 | C27 | H30 | 180.0° | 179.6° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | O26 | 179.7° | 180.0° |
| C23 | C24 | C25 | C27 | 0.3° | 0.0° |
| H23 | C23 | C24 | C25 | 179.9° | 180.0° |
| H23 | C23 | C24 | H24 | 0.1° | 0.0° |
| C24 | C25 | O26 | C27 | 180.0° | 180.0° |
| C24 | C25 | O26 | H26 | 180.0° | 90.0° |
| C24 | C25 | C27 | O28 | 179.8° | 180.0° |
| C24 | C25 | C27 | C30 | 0.4° | 0.2° |
| H24 | C24 | C25 | O26 | 0.3° | 0.0° |
| H24 | C24 | C25 | C27 | 179.8° | 180.0° |
| O26 | C25 | C27 | O28 | 0.2° | 0.1° |
| O26 | C25 | C27 | C30 | 179.6° | 179.8° |
| C27 | C25 | O26 | H26 | 0.0° | 89.9° |
| C25 | C27 | O28 | C30 | 179.8° | 179.8° |
| C25 | C27 | O28 | C29 | 160.5° | 180.0° |
| C25 | C27 | C30 | H30 | 179.8° | 180.0° |
| C27 | O28 | C29 | H291 | 180.0° | 180.0° |
| C27 | O28 | C29 | H292 | 54.7° | 60.0° |
| C27 | O28 | C29 | H293 | 54.7° | 60.1° |
| O28 | C27 | C30 | H30 | 0.0° | 0.2° |
| C30 | C27 | O28 | C29 | 19.7° | 0.2° |
| O28 | C29 | H291 | H292 | 125.3° | 120.0° |
| O28 | C29 | H291 | H293 | 125.3° | 119.9° |
| O28 | C29 | H292 | H293 | 114.9° | 120.0° |
| H291 | C29 | H292 | H293 | 114.8° | 120.1° |
| O34 | C33 | C35 | C36 | 23.3° | 0.0° |
| O34 | C33 | C35 | H351 | 148.6° | 120.0° |
| O34 | C33 | C35 | H352 | 101.9° | 120.0° |
| C33 | C35 | C36 | H351 | 125.3° | 120.0° |
| C33 | C35 | C36 | H352 | 125.2° | 120.0° |
| C33 | C35 | H351 | H352 | 118.6° | 120.1° |
| C33 | C35 | C36 | C37 | 93.4° | 180.0° |
| C33 | C35 | C36 | H361 | 141.3° | 60.0° |
| C33 | C35 | C36 | H362 | 31.8° | 60.0° |
| C36 | C35 | H351 | H352 | 118.5° | 120.0° |
| C35 | C36 | C37 | H361 | 125.3° | 120.0° |
| C35 | C36 | C37 | H362 | 125.3° | 120.0° |
| C35 | C36 | H361 | H362 | 111.2° | 120.0° |
| C35 | C36 | C37 | C38 | 88.1° | 90.0° |
| C35 | C36 | C37 | C43 | 92.1° | 90.3° |
| H351 | C35 | C36 | C37 | 31.9° | 60.0° |
| H351 | C35 | C36 | H361 | 93.4° | 180.0° |
| H351 | C35 | C36 | H362 | 157.1° | 60.0° |
| H352 | C35 | C36 | C37 | 141.3° | 60.0° |
| H352 | C35 | C36 | H361 | 16.1° | 60.0° |
| H352 | C35 | C36 | H362 | 93.4° | 180.0° |
| C37 | C36 | H361 | H362 | 111.2° | 120.0° |
| C36 | C37 | C38 | C43 | 179.8° | 179.7° |
| C36 | C37 | C38 | C39 | 179.8° | 180.0° |
| C36 | C37 | C38 | H38 | 0.1° | 0.0° |
| C36 | C37 | C43 | C42 | 179.8° | 179.7° |
| C36 | C37 | C43 | H43 | 0.1° | 0.3° |
| H361 | C36 | C37 | C38 | 146.6° | 30.0° |
| H361 | C36 | C37 | C43 | 33.2° | 149.7° |
| H362 | C36 | C37 | C38 | 37.2° | 150.0° |
| H362 | C36 | C37 | C43 | 142.6° | 29.7° |
| C37 | C38 | C39 | H38 | 179.9° | 179.9° |
| C37 | C38 | C39 | C40 | 0.0° | 0.1° |
| C37 | C38 | C39 | H39 | 179.9° | 179.9° |
| C38 | C37 | C43 | C42 | 0.0° | 0.6° |
| C38 | C37 | C43 | H43 | 180.0° | 179.9° |
| C43 | C37 | C38 | C39 | 0.0° | 0.3° |
| C43 | C37 | C38 | H38 | 180.0° | 179.7° |
| C37 | C43 | C42 | C40 | 0.0° | 0.6° |
| C37 | C43 | C42 | H43 | 179.9° | 179.5° |
| C37 | C43 | C42 | H42 | 180.0° | 179.7° |
| C38 | C39 | C40 | H39 | 179.9° | 180.0° |
| C38 | C39 | C40 | O41 | 180.0° | 180.0° |
| C38 | C39 | C40 | C42 | 0.0° | 0.1° |
| H38 | C38 | C39 | C40 | 180.0° | 180.0° |
| H38 | C38 | C39 | H39 | 0.0° | 0.0° |
| C39 | C40 | O41 | C42 | 180.0° | 179.9° |
| C39 | C40 | O41 | H41 | 180.0° | 90.0° |
| C39 | C40 | C42 | C43 | 0.0° | 0.3° |
| C39 | C40 | C42 | H42 | 180.0° | 179.9° |
| H39 | C39 | C40 | O41 | 0.0° | 0.0° |
| H39 | C39 | C40 | C42 | 180.0° | 179.9° |
| O41 | C40 | C42 | C43 | 180.0° | 179.7° |
| O41 | C40 | C42 | H42 | 0.0° | 0.0° |
| C42 | C40 | O41 | H41 | 0.0° | 90.0° |
| C40 | C42 | C43 | H42 | 179.9° | 179.7° |
| C40 | C42 | C43 | H43 | 179.9° | 180.0° |
| H42 | C42 | C43 | H43 | 0.0° | 0.2° |
| C44 | C45 | C46 | H45 | 180.0° | 179.7° |
| C44 | C45 | C46 | O47 | 179.9° | 180.0° |
| H44 | C44 | C45 | C46 | 179.9° | 179.7° |
| H44 | C44 | C45 | H45 | 0.1° | 0.0° |
| C45 | C46 | O47 | H47 | 0.1° | 94.9° |
| H45 | C45 | C46 | O47 | 0.0° | 0.3° |
