INX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.43Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.47Å | Aromatic |
| C1 | O9 | sing | 1.36Å | 1.36Å | |
| C2 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | HC2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.39Å | 1.44Å | Aromatic |
| C3 | HC3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | C7 | sing | 1.51Å | 1.49Å | |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | HC5 | sing | 1.08Å | 1.10Å | |
| C6 | C27 | sing | 1.47Å | 1.50Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C7 | HC71 | sing | 1.09Å | 1.12Å | |
| C7 | HC72 | sing | 1.09Å | 1.12Å | |
| C8 | N10 | sing | 1.46Å | 1.49Å | |
| C8 | C11 | sing | 1.51Å | 1.55Å | |
| C8 | HC8 | sing | 1.09Å | 1.11Å | |
| O9 | C23 | sing | 1.43Å | 1.40Å | |
| N10 | C12 | sing | 1.35Å | 1.36Å | |
| N10 | HN10 | sing | 0.97Å | 1.02Å | |
| C11 | N13 | sing | 1.35Å | 1.34Å | |
| C11 | O14 | doub | 1.21Å | 1.27Å | |
| C12 | O20 | doub | 1.21Å | 1.23Å | |
| C12 | C21 | sing | 1.51Å | 1.52Å | |
| N13 | C15 | sing | 1.46Å | 1.44Å | |
| N13 | HN13 | sing | 0.97Å | 1.02Å | |
| C15 | C16 | sing | 1.53Å | 1.56Å | |
| C15 | H151 | sing | 1.09Å | 1.12Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| C16 | C17 | sing | 1.53Å | 1.55Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.12Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | H181 | sing | 1.09Å | 1.12Å | |
| C18 | H182 | sing | 1.09Å | 1.11Å | |
| C19 | H191 | sing | 1.09Å | 1.12Å | |
| C19 | H192 | sing | 1.09Å | 1.11Å | |
| C19 | H193 | sing | 1.09Å | 1.11Å | |
| C21 | N22 | sing | 1.47Å | 1.48Å | |
| C21 | C30 | sing | 1.53Å | 1.54Å | |
| C21 | HC21 | sing | 1.09Å | 1.12Å | |
| N22 | C37 | sing | 1.35Å | 1.35Å | |
| N22 | HN22 | sing | 0.97Å | 1.02Å | |
| C23 | C24 | sing | 1.51Å | 1.55Å | |
| C23 | H231 | sing | 1.09Å | 1.11Å | |
| C23 | H232 | sing | 1.09Å | 1.11Å | |
| C24 | O25 | doub | 1.21Å | 1.31Å | |
| C24 | O26 | sing | 1.34Å | 1.20Å | |
| O26 | HO26 | sing | 0.97Å | 0.95Å | |
| C27 | O28 | sing | 1.35Å | 1.19Å | |
| C27 | O29 | doub | 1.21Å | 1.29Å | |
| O28 | HO28 | sing | 0.97Å | 0.95Å | |
| C30 | C31 | sing | 1.51Å | 1.53Å | |
| C30 | H301 | sing | 1.09Å | 1.11Å | |
| C30 | H302 | sing | 1.09Å | 1.11Å | |
| C31 | C32 | doub | 1.38Å | 1.45Å | Aromatic |
| C31 | C36 | sing | 1.38Å | 1.42Å | Aromatic |
| C32 | C33 | sing | 1.38Å | 1.43Å | Aromatic |
| C32 | HC32 | sing | 1.08Å | 1.10Å | |
| C33 | C34 | doub | 1.38Å | 1.42Å | Aromatic |
| C33 | HC33 | sing | 1.08Å | 1.10Å | |
| C34 | C35 | sing | 1.38Å | 1.43Å | Aromatic |
| C34 | HC34 | sing | 1.08Å | 1.10Å | |
| C35 | C36 | doub | 1.38Å | 1.45Å | Aromatic |
| C35 | HC35 | sing | 1.08Å | 1.10Å | |
| C36 | HC36 | sing | 1.08Å | 1.10Å | |
| C37 | C38 | sing | 1.51Å | 1.53Å | |
| C37 | O43 | doub | 1.21Å | 1.26Å | |
| C38 | C39 | sing | 1.53Å | 1.55Å | |
| C38 | H381 | sing | 1.09Å | 1.11Å | |
| C38 | H382 | sing | 1.09Å | 1.11Å | |
| C39 | C40 | sing | 1.51Å | 1.55Å | |
| C39 | H391 | sing | 1.09Å | 1.12Å | |
| C39 | H392 | sing | 1.09Å | 1.11Å | |
| C40 | O41 | sing | 1.34Å | 1.22Å | |
| C40 | O42 | doub | 1.21Å | 1.37Å | |
| O41 | HO41 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.0° | 119.7° |
| C2 | C1 | O9 | 116.0° | 120.1° |
| C1 | C2 | C3 | 121.5° | 120.1° |
| C1 | C2 | HC2 | 119.9° | 120.0° |
| C6 | C1 | O9 | 125.0° | 120.2° |
| C1 | C6 | C5 | 117.8° | 119.6° |
| C1 | C6 | C27 | 122.5° | 120.2° |
| C1 | O9 | C23 | 129.0° | 106.8° |
| C3 | C2 | HC2 | 118.6° | 119.9° |
| C2 | C3 | C4 | 119.3° | 120.4° |
| C2 | C3 | HC3 | 119.7° | 119.8° |
| C4 | C3 | HC3 | 120.9° | 119.8° |
| C3 | C4 | C5 | 119.1° | 120.3° |
| C3 | C4 | C7 | 121.4° | 119.8° |
| C5 | C4 | C7 | 119.5° | 119.9° |
| C4 | C5 | C6 | 123.2° | 119.9° |
| C4 | C5 | HC5 | 119.0° | 120.0° |
| C4 | C7 | C8 | 116.0° | 109.4° |
| C4 | C7 | HC71 | 109.8° | 109.5° |
| C4 | C7 | HC72 | 109.9° | 109.5° |
| C6 | C5 | HC5 | 117.8° | 120.1° |
| C5 | C6 | C27 | 119.7° | 120.2° |
| C6 | C27 | O28 | 124.8° | 120.0° |
| C6 | C27 | O29 | 113.5° | 120.0° |
| C8 | C7 | HC71 | 109.8° | 109.4° |
| C8 | C7 | HC72 | 109.8° | 109.4° |
| C7 | C8 | N10 | 109.0° | 109.5° |
| C7 | C8 | C11 | 113.3° | 109.5° |
| C7 | C8 | HC8 | 107.0° | 109.5° |
| HC71 | C7 | HC72 | 100.3° | 109.5° |
| N10 | C8 | C11 | 109.1° | 109.5° |
| N10 | C8 | HC8 | 111.4° | 109.5° |
| C8 | N10 | C12 | 116.4° | 120.0° |
| C8 | N10 | HN10 | 126.2° | 120.0° |
| C11 | C8 | HC8 | 106.9° | 109.4° |
| C8 | C11 | N13 | 110.7° | 120.0° |
| C8 | C11 | O14 | 119.1° | 120.0° |
| O9 | C23 | C24 | 106.6° | 109.5° |
| O9 | C23 | H231 | 113.2° | 109.5° |
| O9 | C23 | H232 | 113.3° | 109.6° |
| C12 | N10 | HN10 | 117.5° | 120.0° |
| N10 | C12 | O20 | 124.9° | 120.0° |
| N10 | C12 | C21 | 118.2° | 120.0° |
| N13 | C11 | O14 | 129.1° | 120.0° |
| C11 | N13 | C15 | 129.5° | 120.0° |
| C11 | N13 | HN13 | 110.7° | 120.0° |
| O20 | C12 | C21 | 116.1° | 120.0° |
| C12 | C21 | N22 | 106.8° | 109.5° |
| C12 | C21 | C30 | 105.4° | 109.5° |
| C12 | C21 | HC21 | 114.3° | 109.5° |
| C15 | N13 | HN13 | 119.8° | 120.0° |
| N13 | C15 | C16 | 107.0° | 109.5° |
| N13 | C15 | H151 | 113.1° | 109.5° |
| N13 | C15 | H152 | 113.1° | 109.5° |
| C16 | C15 | H151 | 113.1° | 109.4° |
| C16 | C15 | H152 | 113.2° | 109.5° |
| C15 | C16 | C17 | 108.1° | 109.5° |
| C15 | C16 | H161 | 112.8° | 109.5° |
| C15 | C16 | H162 | 112.7° | 109.5° |
| H151 | C15 | H152 | 97.3° | 109.5° |
| C17 | C16 | H161 | 112.7° | 109.4° |
| C17 | C16 | H162 | 112.7° | 109.5° |
| C16 | C17 | C18 | 113.2° | 109.5° |
| C16 | C17 | H171 | 110.9° | 109.4° |
| C16 | C17 | H172 | 110.9° | 109.5° |
| H161 | C16 | H162 | 97.7° | 109.5° |
| C18 | C17 | H171 | 110.8° | 109.5° |
| C18 | C17 | H172 | 110.8° | 109.5° |
| C17 | C18 | C19 | 111.8° | 109.5° |
| C17 | C18 | H181 | 111.4° | 109.4° |
| C17 | C18 | H182 | 111.4° | 109.5° |
| H171 | C17 | H172 | 99.5° | 109.4° |
| C19 | C18 | H181 | 111.3° | 109.5° |
| C19 | C18 | H182 | 111.3° | 109.5° |
| C18 | C19 | H191 | 111.8° | 109.5° |
| C18 | C19 | H192 | 111.3° | 109.5° |
| C18 | C19 | H193 | 111.4° | 109.5° |
| H181 | C18 | H182 | 99.0° | 109.5° |
| H191 | C19 | H192 | 111.4° | 109.4° |
| H191 | C19 | H193 | 111.3° | 109.5° |
| H192 | C19 | H193 | 99.0° | 109.5° |
| N22 | C21 | C30 | 111.0° | 109.4° |
| N22 | C21 | HC21 | 109.0° | 109.4° |
| C21 | N22 | C37 | 120.1° | 120.0° |
| C21 | N22 | HN22 | 124.8° | 120.0° |
| C30 | C21 | HC21 | 110.3° | 109.6° |
| C21 | C30 | C31 | 105.3° | 109.5° |
| C21 | C30 | H301 | 113.8° | 109.5° |
| C21 | C30 | H302 | 113.8° | 109.4° |
| C37 | N22 | HN22 | 115.1° | 120.0° |
| N22 | C37 | C38 | 119.7° | 120.0° |
| N22 | C37 | O43 | 119.9° | 120.0° |
| C24 | C23 | H231 | 113.3° | 109.4° |
| C24 | C23 | H232 | 113.3° | 109.4° |
| C23 | C24 | O25 | 108.3° | 120.0° |
| C23 | C24 | O26 | 125.4° | 120.0° |
| H231 | C23 | H232 | 97.2° | 109.5° |
| O25 | C24 | O26 | 126.3° | 120.0° |
| C24 | O26 | HO26 | 125.4° | 120.0° |
| O28 | C27 | O29 | 121.6° | 120.0° |
| C27 | O28 | HO28 | 124.8° | 120.0° |
| C31 | C30 | H301 | 113.7° | 109.5° |
| C31 | C30 | H302 | 113.7° | 109.5° |
| C30 | C31 | C32 | 118.2° | 120.0° |
| C30 | C31 | C36 | 118.1° | 120.0° |
| H301 | C30 | H302 | 96.8° | 109.5° |
| C32 | C31 | C36 | 123.6° | 120.0° |
| C31 | C32 | C33 | 118.0° | 120.0° |
| C31 | C32 | HC32 | 121.5° | 120.0° |
| C31 | C36 | C35 | 116.9° | 120.0° |
| C31 | C36 | HC36 | 120.8° | 120.0° |
| C33 | C32 | HC32 | 120.5° | 120.0° |
| C32 | C33 | C34 | 119.2° | 120.0° |
| C32 | C33 | HC33 | 120.9° | 120.0° |
| C34 | C33 | HC33 | 119.9° | 120.0° |
| C33 | C34 | C35 | 122.2° | 120.0° |
| C33 | C34 | HC34 | 118.6° | 120.0° |
| C35 | C34 | HC34 | 119.2° | 120.0° |
| C34 | C35 | C36 | 120.1° | 120.0° |
| C34 | C35 | HC35 | 119.3° | 120.0° |
| C36 | C35 | HC35 | 120.6° | 120.0° |
| C35 | C36 | HC36 | 122.3° | 120.0° |
| C38 | C37 | O43 | 120.0° | 120.0° |
| C37 | C38 | C39 | 112.8° | 109.5° |
| C37 | C38 | H381 | 111.0° | 109.5° |
| C37 | C38 | H382 | 111.0° | 109.5° |
| C39 | C38 | H381 | 111.0° | 109.5° |
| C39 | C38 | H382 | 110.9° | 109.4° |
| C38 | C39 | C40 | 114.2° | 109.5° |
| C38 | C39 | H391 | 110.5° | 109.4° |
| C38 | C39 | H392 | 110.5° | 109.4° |
| H381 | C38 | H382 | 99.4° | 109.4° |
| C40 | C39 | H391 | 110.4° | 109.5° |
| C40 | C39 | H392 | 110.4° | 109.5° |
| C39 | C40 | O41 | 126.5° | 120.0° |
| C39 | C40 | O42 | 112.6° | 120.0° |
| H391 | C39 | H392 | 99.8° | 109.5° |
| O41 | C40 | O42 | 121.0° | 120.0° |
| C40 | O41 | HO41 | 126.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O9 | 179.6° | 180.0° |
| C1 | C2 | C3 | HC2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C1 | C2 | C3 | HC3 | 179.7° | 179.9° |
| C2 | C1 | C6 | C5 | 0.4° | 0.2° |
| C2 | C1 | C6 | C27 | 178.7° | 180.0° |
| C2 | C1 | O9 | C23 | 79.0° | 0.0° |
| C6 | C1 | C2 | C3 | 0.6° | 0.0° |
| C6 | C1 | C2 | HC2 | 179.4° | 179.9° |
| C1 | C6 | C5 | C4 | 0.2° | 0.5° |
| C1 | C6 | C5 | C27 | 179.1° | 179.8° |
| C1 | C6 | C5 | HC5 | 179.9° | 180.0° |
| C6 | C1 | O9 | C23 | 100.7° | 179.9° |
| C1 | C6 | C27 | O28 | 34.9° | 180.0° |
| C1 | C6 | C27 | O29 | 141.2° | 0.1° |
| O9 | C1 | C2 | C3 | 179.7° | 180.0° |
| O9 | C1 | C2 | HC2 | 0.2° | 0.0° |
| O9 | C1 | C6 | C5 | 180.0° | 179.7° |
| O9 | C1 | C6 | C27 | 0.9° | 0.1° |
| C1 | O9 | C23 | C24 | 168.9° | 180.0° |
| C1 | O9 | C23 | H231 | 43.6° | 60.1° |
| C1 | O9 | C23 | H232 | 65.9° | 60.0° |
| C2 | C3 | C4 | HC3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.3° |
| C2 | C3 | C4 | C7 | 178.5° | 180.0° |
| HC2 | C2 | C3 | C4 | 179.7° | 180.0° |
| HC2 | C2 | C3 | HC3 | 0.3° | 0.1° |
| C3 | C4 | C5 | C7 | 178.8° | 179.7° |
| C3 | C4 | C5 | C6 | 0.5° | 0.5° |
| C3 | C4 | C5 | HC5 | 179.6° | 180.0° |
| C3 | C4 | C7 | C8 | 125.7° | 90.0° |
| C3 | C4 | C7 | HC71 | 0.5° | 30.0° |
| C3 | C4 | C7 | HC72 | 109.0° | 150.1° |
| HC3 | C3 | C4 | C5 | 179.8° | 179.8° |
| HC3 | C3 | C4 | C7 | 1.5° | 0.1° |
| C4 | C5 | C6 | HC5 | 180.0° | 179.5° |
| C4 | C5 | C6 | C27 | 179.3° | 179.7° |
| C5 | C4 | C7 | C8 | 55.6° | 90.3° |
| C5 | C4 | C7 | HC71 | 179.2° | 149.7° |
| C5 | C4 | C7 | HC72 | 69.7° | 29.6° |
| C7 | C4 | C5 | C6 | 178.3° | 179.8° |
| C7 | C4 | C5 | HC5 | 1.7° | 0.3° |
| C4 | C7 | C8 | HC71 | 125.3° | 120.0° |
| C4 | C7 | C8 | HC72 | 125.3° | 120.0° |
| C4 | C7 | HC71 | HC72 | 115.7° | 120.1° |
| C4 | C7 | C8 | N10 | 172.3° | 60.0° |
| C4 | C7 | C8 | C11 | 66.0° | 180.0° |
| C4 | C7 | C8 | HC8 | 51.6° | 60.0° |
| C5 | C6 | C27 | O28 | 146.0° | 0.2° |
| C5 | C6 | C27 | O29 | 37.9° | 179.7° |
| HC5 | C5 | C6 | C27 | 0.8° | 0.2° |
| C6 | C27 | O28 | O29 | 175.8° | 180.0° |
| C6 | C27 | O28 | HO28 | 179.9° | 180.0° |
| C8 | C7 | HC71 | HC72 | 115.6° | 119.9° |
| C7 | C8 | N10 | C11 | 124.2° | 120.0° |
| C7 | C8 | N10 | HC8 | 117.9° | 120.0° |
| C7 | C8 | C11 | HC8 | 117.7° | 120.0° |
| C7 | C8 | N10 | C12 | 170.1° | 150.0° |
| C7 | C8 | N10 | HN10 | 9.9° | 30.0° |
| C7 | C8 | C11 | N13 | 76.8° | 90.0° |
| C7 | C8 | C11 | O14 | 92.5° | 90.0° |
| HC71 | C7 | C8 | N10 | 62.5° | 60.0° |
| HC71 | C7 | C8 | C11 | 59.2° | 60.0° |
| HC71 | C7 | C8 | HC8 | 176.9° | 180.0° |
| HC72 | C7 | C8 | N10 | 47.0° | 180.0° |
| HC72 | C7 | C8 | C11 | 168.7° | 60.0° |
| HC72 | C7 | C8 | HC8 | 73.7° | 60.0° |
| N10 | C8 | C11 | HC8 | 120.6° | 120.0° |
| C8 | N10 | C12 | HN10 | 180.0° | 180.0° |
| N10 | C8 | C11 | N13 | 44.9° | 30.0° |
| N10 | C8 | C11 | O14 | 145.9° | 150.0° |
| C8 | N10 | C12 | O20 | 8.5° | 0.0° |
| C8 | N10 | C12 | C21 | 178.1° | 180.0° |
| C11 | C8 | N10 | C12 | 65.7° | 90.0° |
| C11 | C8 | N10 | HN10 | 114.3° | 90.0° |
| C8 | C11 | N13 | O14 | 167.9° | 180.0° |
| C8 | C11 | N13 | C15 | 167.1° | 180.0° |
| C8 | C11 | N13 | HN13 | 12.9° | 0.0° |
| HC8 | C8 | N10 | C12 | 52.2° | 30.0° |
| HC8 | C8 | N10 | HN10 | 127.8° | 150.1° |
| HC8 | C8 | C11 | N13 | 165.5° | 150.0° |
| HC8 | C8 | C11 | O14 | 25.2° | 30.0° |
| O9 | C23 | C24 | H231 | 125.2° | 120.0° |
| O9 | C23 | C24 | H232 | 125.2° | 120.1° |
| O9 | C23 | H231 | H232 | 119.2° | 120.1° |
| O9 | C23 | C24 | O25 | 171.2° | 0.0° |
| O9 | C23 | C24 | O26 | 8.4° | 180.0° |
| N10 | C12 | O20 | C21 | 169.8° | 180.0° |
| N10 | C12 | C21 | N22 | 125.3° | 180.0° |
| N10 | C12 | C21 | C30 | 116.7° | 60.0° |
| N10 | C12 | C21 | HC21 | 4.6° | 60.1° |
| HN10 | N10 | C12 | O20 | 171.5° | 180.0° |
| HN10 | N10 | C12 | C21 | 1.9° | 0.0° |
| C11 | N13 | C15 | HN13 | 180.0° | 180.0° |
| C11 | N13 | C15 | C16 | 96.6° | 180.0° |
| C11 | N13 | C15 | H151 | 138.2° | 60.0° |
| C11 | N13 | C15 | H152 | 28.7° | 60.0° |
| O14 | C11 | N13 | C15 | 0.8° | 0.0° |
| O14 | C11 | N13 | HN13 | 179.2° | 179.9° |
| O20 | C12 | C21 | N22 | 45.2° | 0.0° |
| O20 | C12 | C21 | C30 | 72.9° | 119.9° |
| O20 | C12 | C21 | HC21 | 165.9° | 119.9° |
| C12 | C21 | N22 | C30 | 114.3° | 120.0° |
| C12 | C21 | N22 | HC21 | 124.0° | 120.0° |
| C12 | C21 | C30 | HC21 | 123.9° | 120.1° |
| C12 | C21 | N22 | C37 | 111.3° | 150.0° |
| C12 | C21 | N22 | HN22 | 68.7° | 30.0° |
| C12 | C21 | C30 | C31 | 174.0° | 180.0° |
| C12 | C21 | C30 | H301 | 60.8° | 60.0° |
| C12 | C21 | C30 | H302 | 48.8° | 60.1° |
| N13 | C15 | C16 | H151 | 125.2° | 120.0° |
| N13 | C15 | C16 | H152 | 125.3° | 120.0° |
| N13 | C15 | H151 | H152 | 119.1° | 120.0° |
| N13 | C15 | C16 | C17 | 46.1° | 180.0° |
| N13 | C15 | C16 | H161 | 171.3° | 60.0° |
| N13 | C15 | C16 | H162 | 79.2° | 60.0° |
| HN13 | N13 | C15 | C16 | 83.4° | 0.0° |
| HN13 | N13 | C15 | H151 | 41.8° | 120.0° |
| HN13 | N13 | C15 | H152 | 151.3° | 119.9° |
| C16 | C15 | H151 | H152 | 119.1° | 120.0° |
| C15 | C16 | C17 | H161 | 125.3° | 120.0° |
| C15 | C16 | C17 | H162 | 125.3° | 120.0° |
| C15 | C16 | H161 | H162 | 118.7° | 120.0° |
| C15 | C16 | C17 | C18 | 124.0° | 180.0° |
| C15 | C16 | C17 | H171 | 110.8° | 60.0° |
| C15 | C16 | C17 | H172 | 1.3° | 60.0° |
| H151 | C15 | C16 | C17 | 79.2° | 60.0° |
| H151 | C15 | C16 | H161 | 46.1° | 180.0° |
| H151 | C15 | C16 | H162 | 155.6° | 60.0° |
| H152 | C15 | C16 | C17 | 171.3° | 60.0° |
| H152 | C15 | C16 | H161 | 63.4° | 59.9° |
| H152 | C15 | C16 | H162 | 46.1° | NaN° |
| C17 | C16 | H161 | H162 | 118.6° | 120.0° |
| C16 | C17 | C18 | H171 | 125.3° | 120.0° |
| C16 | C17 | C18 | H172 | 125.3° | 120.1° |
| C16 | C17 | H171 | H172 | 116.7° | 120.0° |
| C16 | C17 | C18 | C19 | 110.9° | 180.0° |
| C16 | C17 | C18 | H181 | 123.9° | 60.0° |
| C16 | C17 | C18 | H182 | 14.4° | 60.0° |
| H161 | C16 | C17 | C18 | 1.3° | 60.0° |
| H161 | C16 | C17 | H171 | 124.0° | 179.9° |
| H161 | C16 | C17 | H172 | 126.5° | 60.0° |
| H162 | C16 | C17 | C18 | 110.8° | 60.0° |
| H162 | C16 | C17 | H171 | 14.5° | 60.0° |
| H162 | C16 | C17 | H172 | 124.0° | 180.0° |
| C18 | C17 | H171 | H172 | 116.7° | 120.0° |
| C17 | C18 | C19 | H181 | 125.3° | 120.0° |
| C17 | C18 | C19 | H182 | 125.3° | 120.0° |
| C17 | C18 | H181 | H182 | 117.3° | 120.0° |
| C17 | C18 | C19 | H191 | 180.0° | 180.0° |
| C17 | C18 | C19 | H192 | 54.7° | 60.0° |
| C17 | C18 | C19 | H193 | 54.8° | 60.0° |
| H171 | C17 | C18 | C19 | 14.5° | 60.0° |
| H171 | C17 | C18 | H181 | 110.8° | 180.0° |
| H171 | C17 | C18 | H182 | 139.7° | 60.0° |
| H172 | C17 | C18 | C19 | 123.9° | 60.0° |
| H172 | C17 | C18 | H181 | 1.4° | 60.1° |
| H172 | C17 | C18 | H182 | 110.9° | 179.9° |
| C19 | C18 | H181 | H182 | 117.2° | 120.0° |
| C18 | C19 | H191 | H192 | 125.3° | 120.0° |
| C18 | C19 | H191 | H193 | 125.2° | 120.0° |
| C18 | C19 | H192 | H193 | 117.3° | 120.0° |
| H181 | C18 | C19 | H191 | 54.7° | 60.0° |
| H181 | C18 | C19 | H192 | 180.0° | 60.0° |
| H181 | C18 | C19 | H193 | 70.5° | 180.0° |
| H182 | C18 | C19 | H191 | 54.7° | 60.0° |
| H182 | C18 | C19 | H192 | 70.6° | 180.0° |
| H182 | C18 | C19 | H193 | 179.9° | 60.0° |
| H191 | C19 | H192 | H193 | 117.2° | 120.0° |
| N22 | C21 | C30 | HC21 | 121.0° | 119.9° |
| C21 | N22 | C37 | HN22 | 180.0° | 180.0° |
| N22 | C21 | C30 | C31 | 70.8° | 60.0° |
| N22 | C21 | C30 | H301 | 54.4° | 60.0° |
| N22 | C21 | C30 | H302 | 164.0° | 180.0° |
| C21 | N22 | C37 | C38 | 174.9° | 180.0° |
| C21 | N22 | C37 | O43 | 1.8° | 0.0° |
| C30 | C21 | N22 | C37 | 134.3° | 90.0° |
| C30 | C21 | N22 | HN22 | 45.7° | 90.0° |
| C21 | C30 | C31 | H301 | 125.3° | 120.0° |
| C21 | C30 | C31 | H302 | 125.2° | 119.9° |
| C21 | C30 | H301 | H302 | 119.7° | 120.0° |
| C21 | C30 | C31 | C32 | 92.7° | 90.0° |
| C21 | C30 | C31 | C36 | 86.7° | 90.2° |
| HC21 | C21 | N22 | C37 | 12.6° | 30.0° |
| HC21 | C21 | N22 | HN22 | 167.4° | 150.0° |
| HC21 | C21 | C30 | C31 | 50.1° | 59.9° |
| HC21 | C21 | C30 | H301 | 175.3° | 179.9° |
| HC21 | C21 | C30 | H302 | 75.1° | 60.0° |
| N22 | C37 | C38 | O43 | 173.1° | 180.0° |
| N22 | C37 | C38 | C39 | 179.6° | 180.0° |
| N22 | C37 | C38 | H381 | 54.4° | 60.0° |
| N22 | C37 | C38 | H382 | 55.1° | 60.0° |
| HN22 | N22 | C37 | C38 | 5.1° | 0.0° |
| HN22 | N22 | C37 | O43 | 178.3° | 180.0° |
| C24 | C23 | H231 | H232 | 119.3° | 119.9° |
| C23 | C24 | O25 | O26 | 179.5° | 180.0° |
| C23 | C24 | O26 | HO26 | 180.0° | 180.0° |
| H231 | C23 | C24 | O25 | 45.9° | 120.0° |
| H231 | C23 | C24 | O26 | 133.6° | 60.0° |
| H232 | C23 | C24 | O25 | 63.6° | 120.0° |
| H232 | C23 | C24 | O26 | 116.9° | 59.9° |
| O25 | C24 | O26 | HO26 | 0.5° | 0.0° |
| O29 | C27 | O28 | HO28 | 4.3° | 0.0° |
| C31 | C30 | H301 | H302 | 119.7° | 120.0° |
| C30 | C31 | C32 | C36 | 179.3° | 179.8° |
| C30 | C31 | C32 | C33 | 179.7° | 180.0° |
| C30 | C31 | C32 | HC32 | 0.3° | 0.0° |
| C30 | C31 | C36 | C35 | 179.6° | 179.8° |
| C30 | C31 | C36 | HC36 | 0.4° | 0.2° |
| H301 | C30 | C31 | C32 | 142.1° | 30.0° |
| H301 | C30 | C31 | C36 | 38.5° | 149.8° |
| H302 | C30 | C31 | C32 | 32.6° | 150.1° |
| H302 | C30 | C31 | C36 | 148.1° | 29.7° |
| C31 | C32 | C33 | HC32 | 180.0° | 179.9° |
| C31 | C32 | C33 | C34 | 0.7° | 0.1° |
| C31 | C32 | C33 | HC33 | 179.3° | 180.0° |
| C32 | C31 | C36 | C35 | 1.0° | 0.4° |
| C32 | C31 | C36 | HC36 | 178.9° | 180.0° |
| C36 | C31 | C32 | C33 | 0.4° | 0.2° |
| C36 | C31 | C32 | HC32 | 179.6° | 179.8° |
| C31 | C36 | C35 | C34 | 0.6° | 0.4° |
| C31 | C36 | C35 | HC36 | 180.0° | 179.6° |
| C31 | C36 | C35 | HC35 | 179.4° | 179.8° |
| C32 | C33 | C34 | HC33 | 180.0° | 179.9° |
| C32 | C33 | C34 | C35 | 1.1° | 0.1° |
| C32 | C33 | C34 | HC34 | 178.9° | 179.9° |
| HC32 | C32 | C33 | C34 | 179.3° | 180.0° |
| HC32 | C32 | C33 | HC33 | 0.7° | 0.1° |
| C33 | C34 | C35 | HC34 | 180.0° | 180.0° |
| C33 | C34 | C35 | C36 | 0.4° | 0.2° |
| C33 | C34 | C35 | HC35 | 179.6° | 180.0° |
| HC33 | C33 | C34 | C35 | 178.9° | 180.0° |
| HC33 | C33 | C34 | HC34 | 1.1° | 0.0° |
| C34 | C35 | C36 | HC35 | 180.0° | 179.8° |
| C34 | C35 | C36 | HC36 | 179.4° | 180.0° |
| HC34 | C34 | C35 | C36 | 179.6° | 179.8° |
| HC34 | C34 | C35 | HC35 | 0.4° | 0.0° |
| HC35 | C35 | C36 | HC36 | 0.6° | 0.2° |
| C37 | C38 | C39 | H381 | 125.3° | 120.1° |
| C37 | C38 | C39 | H382 | 125.3° | 120.0° |
| C37 | C38 | H381 | H382 | 116.9° | 120.0° |
| C37 | C38 | C39 | C40 | 96.9° | 180.0° |
| C37 | C38 | C39 | H391 | 28.3° | 59.9° |
| C37 | C38 | C39 | H392 | 137.9° | 60.0° |
| O43 | C37 | C38 | C39 | 7.3° | 0.0° |
| O43 | C37 | C38 | H381 | 132.5° | 120.0° |
| O43 | C37 | C38 | H382 | 118.0° | 120.0° |
| C39 | C38 | H381 | H382 | 116.8° | 119.9° |
| C38 | C39 | C40 | H391 | 125.3° | 120.0° |
| C38 | C39 | C40 | H392 | 125.3° | 120.0° |
| C38 | C39 | H391 | H392 | 116.4° | 119.9° |
| C38 | C39 | C40 | O41 | 32.1° | 180.0° |
| C38 | C39 | C40 | O42 | 147.5° | 0.0° |
| H381 | C38 | C39 | C40 | 137.8° | 60.0° |
| H381 | C38 | C39 | H391 | 96.9° | 180.0° |
| H381 | C38 | C39 | H392 | 12.6° | 60.1° |
| H382 | C38 | C39 | C40 | 28.4° | 60.0° |
| H382 | C38 | C39 | H391 | 153.6° | 60.0° |
| H382 | C38 | C39 | H392 | 96.9° | NaN° |
| C40 | C39 | H391 | H392 | 116.3° | 120.0° |
| C39 | C40 | O41 | O42 | 179.6° | 180.0° |
| C39 | C40 | O41 | HO41 | 180.0° | 180.0° |
| H391 | C39 | C40 | O41 | 157.4° | 60.0° |
| H391 | C39 | C40 | O42 | 22.2° | 120.0° |
| H392 | C39 | C40 | O41 | 93.1° | 60.0° |
| H392 | C39 | C40 | O42 | 87.3° | 120.0° |
| O42 | C40 | O41 | HO41 | 0.4° | 0.0° |
