SN3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C1 | C6 | sing | 1.53Å | 1.56Å | |
| C1 | O46 | sing | 1.43Å | 1.44Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.54Å | 1.54Å | |
| C3 | C10 | sing | 1.56Å | 1.54Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.51Å | 1.55Å | |
| C4 | N8 | sing | 1.47Å | 1.49Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C6 | O7 | sing | 1.43Å | 1.44Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| N8 | C9 | sing | 1.47Å | 1.46Å | |
| N8 | C24 | sing | 1.35Å | 1.35Å | |
| C9 | C10 | sing | 1.55Å | 1.54Å | |
| C9 | C11 | sing | 1.51Å | 1.51Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | N12 | sing | 1.35Å | 1.36Å | |
| C11 | O23 | doub | 1.21Å | 1.23Å | |
| N12 | C13 | sing | 1.47Å | 1.47Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.51Å | 1.49Å | |
| C15 | C19 | doub | 1.30Å | 1.31Å | |
| C16 | N17 | sing | 1.47Å | 1.46Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| N17 | C18 | sing | 1.47Å | 1.47Å | |
| N17 | C20 | sing | 1.37Å | 1.31Å | |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.08Å | 1.08Å | |
| C20 | N21 | doub | 1.30Å | 1.38Å | |
| C20 | N22 | sing | 1.37Å | 1.37Å | |
| N21 | HN21 | sing | 0.97Å | 1.00Å | |
| N22 | H221 | sing | 0.97Å | 1.00Å | |
| N22 | H222 | sing | 0.97Å | 1.00Å | |
| C24 | O25 | doub | 1.21Å | 1.21Å | |
| C24 | C26 | sing | 1.51Å | 1.52Å | |
| C26 | C27 | sing | 1.53Å | 1.54Å | |
| C26 | N32 | sing | 1.46Å | 1.46Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C27 | C28 | sing | 1.53Å | 1.53Å | |
| C27 | CL31 | sing | 1.80Å | 1.80Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C28 | C29 | sing | 1.53Å | 1.54Å | |
| C28 | C30 | sing | 1.53Å | 1.53Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C29 | H293 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C30 | H303 | sing | 1.09Å | 1.10Å | |
| N32 | C33 | sing | 1.35Å | 1.35Å | |
| N32 | HN32 | sing | 0.97Å | 1.00Å | |
| C33 | C34 | sing | 1.51Å | 1.50Å | |
| C33 | O43 | doub | 1.21Å | 1.22Å | |
| C34 | O35 | sing | 1.43Å | 1.44Å | |
| C34 | C37 | sing | 1.53Å | 1.54Å | |
| C34 | H34 | sing | 1.09Å | 1.10Å | |
| O35 | C36 | sing | 1.43Å | 1.44Å | |
| C36 | H361 | sing | 1.09Å | 1.10Å | |
| C36 | H362 | sing | 1.09Å | 1.10Å | |
| C36 | H363 | sing | 1.09Å | 1.10Å | |
| C37 | O38 | sing | 1.43Å | 1.44Å | |
| C37 | H371 | sing | 1.09Å | 1.10Å | |
| C37 | H372 | sing | 1.09Å | 1.10Å | |
| O38 | S39 | sing | 1.52Å | 1.55Å | |
| S39 | O40 | sing | 1.52Å | 1.42Å | |
| S39 | O41 | doub | 1.42Å | 1.53Å | |
| S39 | O42 | doub | 1.42Å | 1.43Å | |
| O40 | HO40 | sing | 0.97Å | 0.95Å | |
| O46 | HO46 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 113.2° | 108.7° |
| C2 | C1 | O46 | 109.2° | 109.6° |
| C2 | C1 | H1 | 108.1° | 109.6° |
| C1 | C2 | C3 | 117.5° | 110.7° |
| C1 | C2 | H21 | 106.9° | 109.2° |
| C1 | C2 | H22 | 106.9° | 109.2° |
| C6 | C1 | O46 | 112.2° | 109.6° |
| C6 | C1 | H1 | 104.8° | 109.6° |
| C1 | C6 | C5 | 110.5° | 108.4° |
| C1 | C6 | O7 | 112.7° | 109.7° |
| C1 | C6 | H6 | 106.1° | 109.7° |
| O46 | C1 | H1 | 109.1° | 109.7° |
| C1 | O46 | HO46 | 109.5° | 114.0° |
| C3 | C2 | H21 | 106.9° | 109.3° |
| C3 | C2 | H22 | 106.9° | 109.2° |
| C2 | C3 | C4 | 115.5° | 110.6° |
| C2 | C3 | C10 | 109.6° | 106.6° |
| C2 | C3 | H3 | 103.2° | 112.4° |
| H21 | C2 | H22 | 111.9° | 109.2° |
| C4 | C3 | C10 | 101.9° | 100.5° |
| C4 | C3 | H3 | 110.7° | 112.6° |
| C3 | C4 | C5 | 115.3° | 113.0° |
| C3 | C4 | N8 | 102.0° | 105.6° |
| C3 | C4 | H4 | 112.1° | 108.5° |
| C10 | C3 | H3 | 116.5° | 113.4° |
| C3 | C10 | C9 | 101.4° | 102.6° |
| C3 | C10 | H101 | 112.3° | 110.8° |
| C3 | C10 | H102 | 112.3° | 110.8° |
| C5 | C4 | N8 | 113.3° | 113.0° |
| C5 | C4 | H4 | 100.5° | 108.6° |
| C4 | C5 | C6 | 110.1° | 111.2° |
| C4 | C5 | H51 | 109.3° | 109.1° |
| C4 | C5 | H52 | 109.3° | 109.2° |
| N8 | C4 | H4 | 114.2° | 107.9° |
| C4 | N8 | C9 | 109.1° | 107.9° |
| C4 | N8 | C24 | 126.0° | 126.1° |
| C6 | C5 | H51 | 109.3° | 109.1° |
| C6 | C5 | H52 | 109.3° | 109.1° |
| C5 | C6 | O7 | 108.3° | 109.7° |
| C5 | C6 | H6 | 110.7° | 109.7° |
| H51 | C5 | H52 | 109.7° | 109.1° |
| O7 | C6 | H6 | 108.4° | 109.7° |
| C6 | O7 | HO7 | 109.5° | 114.0° |
| C9 | N8 | C24 | 124.9° | 126.0° |
| N8 | C9 | C10 | 106.6° | 107.2° |
| N8 | C9 | C11 | 110.3° | 109.9° |
| N8 | C9 | H9 | 110.7° | 109.9° |
| N8 | C24 | O25 | 117.3° | 120.0° |
| N8 | C24 | C26 | 122.1° | 120.0° |
| C10 | C9 | C11 | 109.0° | 109.9° |
| C10 | C9 | H9 | 111.9° | 109.9° |
| C9 | C10 | H101 | 112.3° | 110.8° |
| C9 | C10 | H102 | 112.3° | 110.8° |
| C11 | C9 | H9 | 108.4° | 110.0° |
| C9 | C11 | N12 | 118.7° | 120.0° |
| C9 | C11 | O23 | 119.9° | 120.0° |
| H101 | C10 | H102 | 106.5° | 110.8° |
| N12 | C11 | O23 | 121.4° | 120.0° |
| C11 | N12 | C13 | 119.6° | 120.0° |
| C11 | N12 | HN12 | 120.2° | 120.0° |
| C13 | N12 | HN12 | 120.2° | 120.0° |
| N12 | C13 | C14 | 108.8° | 109.5° |
| N12 | C13 | H131 | 109.7° | 109.4° |
| N12 | C13 | H132 | 109.7° | 109.5° |
| C14 | C13 | H131 | 109.7° | 109.5° |
| C14 | C13 | H132 | 109.7° | 109.6° |
| C13 | C14 | C15 | 108.0° | 109.4° |
| C13 | C14 | H141 | 110.0° | 109.4° |
| C13 | C14 | H142 | 110.0° | 109.5° |
| H131 | C13 | H132 | 109.3° | 109.4° |
| C15 | C14 | H141 | 110.0° | 109.5° |
| C15 | C14 | H142 | 110.0° | 109.5° |
| C14 | C15 | C16 | 122.9° | 124.9° |
| C14 | C15 | C19 | 127.5° | 125.0° |
| H141 | C14 | H142 | 108.9° | 109.5° |
| C16 | C15 | C19 | 109.6° | 110.1° |
| C15 | C16 | N17 | 107.3° | 107.1° |
| C15 | C16 | H161 | 110.2° | 109.9° |
| C15 | C16 | H162 | 110.2° | 109.9° |
| C15 | C19 | C18 | 110.1° | 110.1° |
| C15 | C19 | H192 | 125.0° | 124.9° |
| N17 | C16 | H161 | 110.2° | 109.9° |
| N17 | C16 | H162 | 110.2° | 109.9° |
| C16 | N17 | C18 | 105.6° | 105.5° |
| C16 | N17 | C20 | 125.9° | 127.3° |
| H161 | C16 | H162 | 108.7° | 110.1° |
| C18 | N17 | C20 | 128.5° | 127.2° |
| N17 | C18 | C19 | 106.0° | 107.1° |
| N17 | C18 | H181 | 110.7° | 109.9° |
| N17 | C18 | H182 | 110.7° | 109.9° |
| N17 | C20 | N21 | 120.6° | 120.0° |
| N17 | C20 | N22 | 120.2° | 120.0° |
| C19 | C18 | H181 | 110.6° | 110.1° |
| C19 | C18 | H182 | 110.6° | 109.7° |
| C18 | C19 | H192 | 125.0° | 124.9° |
| H181 | C18 | H182 | 108.3° | 110.1° |
| N21 | C20 | N22 | 119.2° | 120.0° |
| C20 | N21 | HN21 | 112.0° | 119.9° |
| C20 | N22 | H221 | 120.0° | 120.0° |
| C20 | N22 | H222 | 120.0° | 120.0° |
| H221 | N22 | H222 | 120.0° | 120.0° |
| O25 | C24 | C26 | 120.6° | 120.0° |
| C24 | C26 | C27 | 108.6° | 109.5° |
| C24 | C26 | N32 | 110.4° | 109.5° |
| C24 | C26 | H26 | 108.8° | 109.5° |
| C27 | C26 | N32 | 107.5° | 109.5° |
| C27 | C26 | H26 | 111.6° | 109.5° |
| C26 | C27 | C28 | 113.4° | 109.5° |
| C26 | C27 | CL31 | 108.6° | 109.5° |
| C26 | C27 | H27 | 108.4° | 109.5° |
| N32 | C26 | H26 | 109.9° | 109.5° |
| C26 | N32 | C33 | 122.3° | 120.0° |
| C26 | N32 | HN32 | 118.8° | 120.0° |
| C28 | C27 | CL31 | 112.2° | 109.5° |
| C28 | C27 | H27 | 104.4° | 109.4° |
| C27 | C28 | C29 | 113.3° | 109.5° |
| C27 | C28 | C30 | 107.5° | 109.4° |
| C27 | C28 | H28 | 108.7° | 109.5° |
| CL31 | C27 | H27 | 109.7° | 109.4° |
| C29 | C28 | C30 | 110.8° | 109.4° |
| C29 | C28 | H28 | 105.2° | 109.5° |
| C28 | C29 | H291 | 109.5° | 109.4° |
| C28 | C29 | H292 | 109.5° | 109.5° |
| C28 | C29 | H293 | 109.5° | 109.4° |
| C30 | C28 | H28 | 111.3° | 109.5° |
| C28 | C30 | H301 | 109.5° | 109.5° |
| C28 | C30 | H302 | 109.4° | 109.5° |
| C28 | C30 | H303 | 109.5° | 109.5° |
| H291 | C29 | H292 | 109.4° | 109.5° |
| H291 | C29 | H293 | 109.5° | 109.5° |
| H292 | C29 | H293 | 109.5° | 109.5° |
| H301 | C30 | H302 | 109.5° | 109.4° |
| H301 | C30 | H303 | 109.4° | 109.5° |
| H302 | C30 | H303 | 109.5° | 109.5° |
| C33 | N32 | HN32 | 118.8° | 120.0° |
| N32 | C33 | C34 | 118.7° | 120.0° |
| N32 | C33 | O43 | 122.4° | 120.0° |
| C34 | C33 | O43 | 118.8° | 120.0° |
| C33 | C34 | O35 | 109.6° | 109.4° |
| C33 | C34 | C37 | 108.1° | 109.4° |
| C33 | C34 | H34 | 111.5° | 109.5° |
| O35 | C34 | C37 | 113.0° | 109.5° |
| O35 | C34 | H34 | 106.5° | 109.5° |
| C34 | O35 | C36 | 113.4° | 114.0° |
| C37 | C34 | H34 | 108.1° | 109.5° |
| C34 | C37 | O38 | 113.6° | 109.4° |
| C34 | C37 | H371 | 108.1° | 109.5° |
| C34 | C37 | H372 | 108.1° | 109.5° |
| O35 | C36 | H361 | 109.5° | 109.5° |
| O35 | C36 | H362 | 109.5° | 109.5° |
| O35 | C36 | H363 | 109.5° | 109.5° |
| H361 | C36 | H362 | 109.5° | 109.5° |
| H361 | C36 | H363 | 109.4° | 109.4° |
| H362 | C36 | H363 | 109.5° | 109.5° |
| O38 | C37 | H371 | 108.1° | 109.5° |
| O38 | C37 | H372 | 108.1° | 109.5° |
| C37 | O38 | S39 | 115.2° | 114.0° |
| H371 | C37 | H372 | 110.8° | 109.4° |
| O38 | S39 | O40 | 108.6° | 107.3° |
| O38 | S39 | O41 | 108.9° | 106.4° |
| O38 | S39 | O42 | 105.1° | 106.4° |
| O40 | S39 | O41 | 102.2° | 106.4° |
| O40 | S39 | O42 | 123.5° | 106.4° |
| S39 | O40 | HO40 | 109.5° | 114.0° |
| O41 | S39 | O42 | 108.0° | 123.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O46 | 124.2° | 119.8° |
| C2 | C1 | C6 | H1 | 117.5° | 119.8° |
| C2 | C1 | O46 | H1 | 117.9° | 120.5° |
| C1 | C2 | C3 | H21 | 120.0° | 120.3° |
| C1 | C2 | C3 | H22 | 120.0° | 120.3° |
| C1 | C2 | H21 | H22 | 116.7° | 119.4° |
| C1 | C2 | C3 | C4 | 30.0° | 54.8° |
| C1 | C2 | C3 | C10 | 84.4° | 163.2° |
| C1 | C2 | C3 | H3 | 150.9° | 72.0° |
| C2 | C1 | C6 | C5 | 53.6° | 63.2° |
| C2 | C1 | C6 | O7 | 67.8° | 177.1° |
| C2 | C1 | C6 | H6 | 173.7° | 56.5° |
| C2 | C1 | O46 | HO46 | 180.0° | 180.0° |
| C6 | C1 | O46 | H1 | 115.7° | 120.4° |
| C6 | C1 | C2 | C3 | 38.3° | 62.0° |
| C6 | C1 | C2 | H21 | 81.7° | 177.7° |
| C6 | C1 | C2 | H22 | 158.3° | 58.3° |
| C1 | C6 | C5 | C4 | 60.5° | 59.2° |
| C1 | C6 | C5 | O7 | 123.9° | 119.8° |
| C1 | C6 | C5 | H6 | 117.3° | 119.7° |
| C1 | C6 | C5 | H51 | 179.5° | 61.3° |
| C1 | C6 | C5 | H52 | 59.5° | 179.6° |
| C1 | C6 | O7 | H6 | 117.2° | 120.5° |
| C1 | C6 | O7 | HO7 | 180.0° | 60.0° |
| C6 | C1 | O46 | HO46 | 53.6° | 60.8° |
| O46 | C1 | C2 | C3 | 87.5° | 178.3° |
| O46 | C1 | C2 | H21 | 152.5° | 58.0° |
| O46 | C1 | C2 | H22 | 32.5° | 61.4° |
| O46 | C1 | C6 | C5 | 70.6° | 177.1° |
| O46 | C1 | C6 | O7 | 168.0° | 57.3° |
| O46 | C1 | C6 | H6 | 49.5° | 63.2° |
| H1 | C1 | C2 | C3 | 153.9° | 57.8° |
| H1 | C1 | C2 | H21 | 33.9° | 62.5° |
| H1 | C1 | C2 | H22 | 86.1° | 178.1° |
| H1 | C1 | C6 | C5 | 171.1° | 56.6° |
| H1 | C1 | C6 | O7 | 49.7° | 63.1° |
| H1 | C1 | C6 | H6 | 68.8° | 176.3° |
| H1 | C1 | O46 | HO46 | 62.1° | 59.5° |
| C3 | C2 | H21 | H22 | 116.7° | 119.4° |
| C2 | C3 | C4 | C10 | 118.7° | 112.3° |
| C2 | C3 | C4 | H3 | 116.8° | 126.7° |
| C2 | C3 | C10 | H3 | 116.6° | 124.2° |
| C2 | C3 | C4 | C5 | 37.4° | 50.6° |
| C2 | C3 | C4 | N8 | 160.6° | 73.4° |
| C2 | C3 | C4 | H4 | 76.9° | 171.1° |
| C2 | C3 | C10 | C9 | 163.5° | 78.7° |
| C2 | C3 | C10 | H101 | 76.4° | 163.0° |
| C2 | C3 | C10 | H102 | 43.5° | 39.6° |
| H21 | C2 | C3 | C4 | 90.0° | 175.0° |
| H21 | C2 | C3 | C10 | 155.6° | 76.6° |
| H21 | C2 | C3 | H3 | 30.9° | 48.3° |
| H22 | C2 | C3 | C4 | 150.0° | 65.5° |
| H22 | C2 | C3 | C10 | 35.6° | 42.8° |
| H22 | C2 | C3 | H3 | 89.1° | 167.7° |
| C4 | C3 | C10 | H3 | 120.6° | 120.4° |
| C3 | C4 | C5 | N8 | 116.9° | 119.9° |
| C3 | C4 | C5 | H4 | 120.8° | 120.4° |
| C3 | C4 | N8 | H4 | 121.2° | 115.9° |
| C3 | C4 | C5 | C6 | 53.1° | 53.4° |
| C3 | C4 | C5 | H51 | 173.1° | 67.0° |
| C3 | C4 | C5 | H52 | 66.9° | 173.9° |
| C3 | C4 | N8 | C9 | 27.0° | 25.9° |
| C3 | C4 | N8 | C24 | 152.0° | 154.2° |
| C4 | C3 | C10 | C9 | 40.7° | 36.7° |
| C4 | C3 | C10 | H101 | 160.7° | 81.6° |
| C4 | C3 | C10 | H102 | 79.3° | 155.0° |
| C10 | C3 | C4 | C5 | 81.3° | 163.0° |
| C10 | C3 | C4 | N8 | 41.9° | 39.0° |
| C10 | C3 | C4 | H4 | 164.4° | 76.6° |
| C3 | C10 | C9 | N8 | 24.8° | 22.8° |
| C3 | C10 | C9 | H101 | 120.0° | 118.3° |
| C3 | C10 | C9 | H102 | 120.0° | 118.3° |
| C3 | C10 | C9 | C11 | 143.8° | 96.6° |
| C3 | C10 | C9 | H9 | 96.3° | 142.2° |
| C3 | C10 | H101 | H102 | 123.3° | 123.4° |
| H3 | C3 | C4 | C5 | 154.2° | 76.1° |
| H3 | C3 | C4 | N8 | 82.7° | 160.0° |
| H3 | C3 | C4 | H4 | 39.9° | 44.4° |
| H3 | C3 | C10 | C9 | 79.9° | 157.1° |
| H3 | C3 | C10 | H101 | 40.1° | 38.8° |
| H3 | C3 | C10 | H102 | 160.1° | 84.6° |
| C5 | C4 | N8 | H4 | 114.3° | 120.1° |
| C4 | C5 | C6 | H51 | 120.0° | 120.4° |
| C4 | C5 | C6 | H52 | 120.0° | 120.5° |
| C4 | C5 | H51 | H52 | 119.8° | 119.2° |
| C4 | C5 | C6 | O7 | 63.4° | 178.9° |
| C4 | C5 | C6 | H6 | 177.8° | 60.6° |
| C5 | C4 | N8 | C9 | 97.5° | 149.8° |
| C5 | C4 | N8 | C24 | 83.5° | 30.2° |
| N8 | C4 | C5 | C6 | 170.0° | 66.4° |
| N8 | C4 | C5 | H51 | 70.0° | 173.2° |
| N8 | C4 | C5 | H52 | 50.0° | 54.0° |
| C4 | N8 | C9 | C24 | 179.0° | 180.0° |
| C4 | N8 | C9 | C10 | 1.4° | 1.5° |
| C4 | N8 | C9 | C11 | 116.8° | 120.9° |
| C4 | N8 | C9 | H9 | 123.3° | 117.9° |
| C4 | N8 | C24 | O25 | 179.2° | 171.7° |
| C4 | N8 | C24 | C26 | 0.2° | 8.4° |
| H4 | C4 | C5 | C6 | 67.7° | 173.9° |
| H4 | C4 | C5 | H51 | 52.3° | 53.5° |
| H4 | C4 | C5 | H52 | 172.3° | 65.7° |
| H4 | C4 | N8 | C9 | 148.2° | 90.1° |
| H4 | C4 | N8 | C24 | 30.8° | 89.9° |
| C6 | C5 | H51 | H52 | 119.8° | 119.1° |
| C5 | C6 | O7 | H6 | 120.2° | 120.5° |
| C5 | C6 | O7 | HO7 | 57.4° | 179.0° |
| H51 | C5 | C6 | O7 | 56.6° | 58.5° |
| H51 | C5 | C6 | H6 | 62.2° | 179.0° |
| H52 | C5 | C6 | O7 | 176.6° | 60.6° |
| H52 | C5 | C6 | H6 | 57.8° | 59.9° |
| H6 | C6 | O7 | HO7 | 62.8° | 60.5° |
| N8 | C9 | C10 | C11 | 119.0° | 119.4° |
| N8 | C9 | C10 | H9 | 121.1° | 119.4° |
| N8 | C9 | C11 | H9 | 121.3° | 121.2° |
| N8 | C9 | C10 | H101 | 144.8° | 95.5° |
| N8 | C9 | C10 | H102 | 95.2° | 141.1° |
| N8 | C9 | C11 | N12 | 141.0° | 177.1° |
| N8 | C9 | C11 | O23 | 39.6° | 2.8° |
| C9 | N8 | C24 | O25 | 0.3° | 8.3° |
| C9 | N8 | C24 | C26 | 179.0° | 171.7° |
| C24 | N8 | C9 | C10 | 177.6° | 178.5° |
| C24 | N8 | C9 | C11 | 64.2° | 59.1° |
| C24 | N8 | C9 | H9 | 55.7° | 62.1° |
| N8 | C24 | O25 | C26 | 179.3° | 179.9° |
| N8 | C24 | C26 | C27 | 118.1° | 78.7° |
| N8 | C24 | C26 | N32 | 124.3° | 161.2° |
| N8 | C24 | C26 | H26 | 3.7° | 41.3° |
| C10 | C9 | C11 | H9 | 122.0° | 121.1° |
| C9 | C10 | H101 | H102 | 123.3° | 123.4° |
| C10 | C9 | C11 | N12 | 102.3° | 59.4° |
| C10 | C9 | C11 | O23 | 77.1° | 120.5° |
| C11 | C9 | C10 | H101 | 96.2° | 145.1° |
| C11 | C9 | C10 | H102 | 23.8° | 21.6° |
| C9 | C11 | N12 | O23 | 179.5° | 179.9° |
| C9 | C11 | N12 | C13 | 179.0° | 175.0° |
| C9 | C11 | N12 | HN12 | 1.0° | 5.0° |
| H9 | C9 | C10 | H101 | 23.7° | 23.9° |
| H9 | C9 | C10 | H102 | 143.7° | 99.6° |
| H9 | C9 | C11 | N12 | 19.7° | 61.7° |
| H9 | C9 | C11 | O23 | 160.8° | 118.4° |
| C11 | N12 | C13 | HN12 | 180.0° | 179.9° |
| C11 | N12 | C13 | C14 | 141.7° | 175.0° |
| C11 | N12 | C13 | H131 | 98.4° | 65.0° |
| C11 | N12 | C13 | H132 | 21.7° | 54.9° |
| O23 | C11 | N12 | C13 | 0.4° | 5.1° |
| O23 | C11 | N12 | HN12 | 179.5° | 175.0° |
| N12 | C13 | C14 | H131 | 120.0° | 119.9° |
| N12 | C13 | C14 | H132 | 120.0° | 120.1° |
| N12 | C13 | H131 | H132 | 120.3° | 119.9° |
| N12 | C13 | C14 | C15 | 82.2° | 180.0° |
| N12 | C13 | C14 | H141 | 37.8° | 60.1° |
| N12 | C13 | C14 | H142 | 157.8° | 60.0° |
| HN12 | N12 | C13 | C14 | 38.3° | 4.9° |
| HN12 | N12 | C13 | H131 | 81.7° | 115.0° |
| HN12 | N12 | C13 | H132 | 158.3° | 125.0° |
| C14 | C13 | H131 | H132 | 120.2° | 120.1° |
| C13 | C14 | C15 | H141 | 120.0° | 119.9° |
| C13 | C14 | C15 | H142 | 120.0° | 120.0° |
| C13 | C14 | H141 | H142 | 120.6° | 120.0° |
| C13 | C14 | C15 | C16 | 163.3° | 85.0° |
| C13 | C14 | C15 | C19 | 14.3° | 94.7° |
| H131 | C13 | C14 | C15 | 157.9° | 60.0° |
| H131 | C13 | C14 | H141 | 82.1° | 180.0° |
| H131 | C13 | C14 | H142 | 37.8° | 60.0° |
| H132 | C13 | C14 | C15 | 37.9° | 60.0° |
| H132 | C13 | C14 | H141 | 157.9° | 60.0° |
| H132 | C13 | C14 | H142 | 82.1° | 180.0° |
| C15 | C14 | H141 | H142 | 120.6° | 120.1° |
| C14 | C15 | C16 | C19 | 177.9° | 179.8° |
| C14 | C15 | C16 | N17 | 173.0° | 180.0° |
| C14 | C15 | C16 | H161 | 67.0° | 60.7° |
| C14 | C15 | C16 | H162 | 53.0° | 60.7° |
| C14 | C15 | C19 | C18 | 179.9° | 179.8° |
| C14 | C15 | C19 | H192 | 0.1° | 0.0° |
| H141 | C14 | C15 | C16 | 43.2° | 155.0° |
| H141 | C14 | C15 | C19 | 134.3° | 25.2° |
| H142 | C14 | C15 | C16 | 76.7° | 35.0° |
| H142 | C14 | C15 | C19 | 105.7° | 145.3° |
| C15 | C16 | N17 | H161 | 120.0° | 119.3° |
| C15 | C16 | N17 | H162 | 120.0° | 119.4° |
| C15 | C16 | H161 | H162 | 120.9° | 121.2° |
| C15 | C16 | N17 | C18 | 12.2° | 0.0° |
| C15 | C16 | N17 | C20 | 166.9° | 180.0° |
| C16 | C15 | C19 | C18 | 2.1° | 0.4° |
| C16 | C15 | C19 | H192 | 177.9° | 179.7° |
| C19 | C15 | C16 | N17 | 9.1° | 0.3° |
| C19 | C15 | C16 | H161 | 110.9° | 119.6° |
| C19 | C15 | C16 | H162 | 129.1° | 119.1° |
| C15 | C19 | C18 | N17 | 5.6° | 0.4° |
| C15 | C19 | C18 | H192 | 180.0° | 179.9° |
| C15 | C19 | C18 | H181 | 114.4° | 119.1° |
| C15 | C19 | C18 | H182 | 125.6° | 119.6° |
| N17 | C16 | H161 | H162 | 120.9° | 121.1° |
| C16 | N17 | C18 | C20 | 179.0° | 180.0° |
| C16 | N17 | C18 | C19 | 10.9° | 0.2° |
| C16 | N17 | C18 | H181 | 109.1° | 119.3° |
| C16 | N17 | C18 | H182 | 130.9° | 119.3° |
| C16 | N17 | C20 | N21 | 178.1° | 0.0° |
| C16 | N17 | C20 | N22 | 0.0° | 180.0° |
| H161 | C16 | N17 | C18 | 107.8° | 119.3° |
| H161 | C16 | N17 | C20 | 73.1° | 60.6° |
| H162 | C16 | N17 | C18 | 132.2° | 119.4° |
| H162 | C16 | N17 | C20 | 46.9° | 60.7° |
| N17 | C18 | C19 | H181 | 120.0° | 119.5° |
| N17 | C18 | C19 | H182 | 120.0° | 119.2° |
| N17 | C18 | H181 | H182 | 121.4° | 121.2° |
| N17 | C18 | C19 | H192 | 174.4° | 179.7° |
| C18 | N17 | C20 | N21 | 0.7° | 179.9° |
| C18 | N17 | C20 | N22 | 178.8° | 0.0° |
| C20 | N17 | C18 | C19 | 168.1° | 179.8° |
| C20 | N17 | C18 | H181 | 71.9° | 60.6° |
| C20 | N17 | C18 | H182 | 48.2° | 60.7° |
| N17 | C20 | N21 | N22 | 178.1° | 180.0° |
| N17 | C20 | N21 | HN21 | 178.1° | 180.0° |
| N17 | C20 | N22 | H221 | 178.1° | 0.0° |
| N17 | C20 | N22 | H222 | 1.9° | 180.0° |
| C19 | C18 | H181 | H182 | 121.4° | 121.0° |
| H181 | C18 | C19 | H192 | 65.6° | 60.8° |
| H182 | C18 | C19 | H192 | 54.3° | 60.5° |
| N21 | C20 | N22 | H221 | 0.0° | 180.0° |
| N21 | C20 | N22 | H222 | 180.0° | 0.0° |
| N22 | C20 | N21 | HN21 | 0.0° | 0.0° |
| C20 | N22 | H221 | H222 | 180.0° | 180.0° |
| O25 | C24 | C26 | C27 | 61.2° | 101.4° |
| O25 | C24 | C26 | N32 | 56.4° | 18.7° |
| O25 | C24 | C26 | H26 | 177.0° | 138.7° |
| C24 | C26 | C27 | N32 | 119.5° | 120.0° |
| C24 | C26 | C27 | H26 | 120.0° | 120.0° |
| C24 | C26 | N32 | H26 | 120.0° | 120.0° |
| C24 | C26 | C27 | C28 | 177.0° | 172.6° |
| C24 | C26 | C27 | CL31 | 57.5° | 52.5° |
| C24 | C26 | C27 | H27 | 61.6° | 67.4° |
| C24 | C26 | N32 | C33 | 109.6° | 155.0° |
| C24 | C26 | N32 | HN32 | 70.3° | 25.1° |
| C27 | C26 | N32 | H26 | 121.7° | 120.0° |
| C26 | C27 | C28 | CL31 | 123.5° | 120.0° |
| C26 | C27 | C28 | H27 | 117.8° | 120.0° |
| C26 | C27 | CL31 | H27 | 118.3° | 120.0° |
| C26 | C27 | C28 | C29 | 56.1° | 64.9° |
| C26 | C27 | C28 | C30 | 178.9° | 175.2° |
| C26 | C27 | C28 | H28 | 60.5° | 55.1° |
| C27 | C26 | N32 | C33 | 132.1° | 85.0° |
| C27 | C26 | N32 | HN32 | 48.0° | 94.9° |
| N32 | C26 | C27 | C28 | 57.6° | 67.4° |
| N32 | C26 | C27 | CL31 | 177.0° | 172.6° |
| N32 | C26 | C27 | H27 | 57.9° | 52.6° |
| C26 | N32 | C33 | HN32 | 180.0° | 179.9° |
| C26 | N32 | C33 | C34 | 179.2° | 180.0° |
| C26 | N32 | C33 | O43 | 1.2° | 0.0° |
| H26 | C26 | C27 | C28 | 63.0° | 52.6° |
| H26 | C26 | C27 | CL31 | 62.5° | 67.4° |
| H26 | C26 | C27 | H27 | 178.5° | 172.6° |
| H26 | C26 | N32 | C33 | 10.4° | 35.0° |
| H26 | C26 | N32 | HN32 | 169.6° | 145.1° |
| C28 | C27 | CL31 | H27 | 115.6° | 120.0° |
| C27 | C28 | C29 | C30 | 120.9° | 119.9° |
| C27 | C28 | C29 | H28 | 118.6° | 120.0° |
| C27 | C28 | C30 | H28 | 118.9° | 120.0° |
| C27 | C28 | C29 | H291 | 180.0° | 60.0° |
| C27 | C28 | C29 | H292 | 60.0° | 60.0° |
| C27 | C28 | C29 | H293 | 60.0° | 180.0° |
| C27 | C28 | C30 | H301 | 180.0° | 65.0° |
| C27 | C28 | C30 | H302 | 60.0° | 175.1° |
| C27 | C28 | C30 | H303 | 60.0° | 55.1° |
| CL31 | C27 | C28 | C29 | 67.3° | 55.2° |
| CL31 | C27 | C28 | C30 | 55.4° | 64.8° |
| CL31 | C27 | C28 | H28 | 176.0° | 175.2° |
| H27 | C27 | C28 | C29 | 173.9° | 175.1° |
| H27 | C27 | C28 | C30 | 63.3° | 55.2° |
| H27 | C27 | C28 | H28 | 57.3° | 64.9° |
| C29 | C28 | C30 | H28 | 116.8° | 120.1° |
| C28 | C29 | H291 | H292 | 120.0° | 120.0° |
| C28 | C29 | H291 | H293 | 120.0° | 119.9° |
| C28 | C29 | H292 | H293 | 120.0° | 120.0° |
| C29 | C28 | C30 | H301 | 55.7° | 175.0° |
| C29 | C28 | C30 | H302 | 64.3° | 55.1° |
| C29 | C28 | C30 | H303 | 175.7° | 64.9° |
| C30 | C28 | C29 | H291 | 59.1° | 180.0° |
| C30 | C28 | C29 | H292 | 179.0° | 60.0° |
| C30 | C28 | C29 | H293 | 60.9° | 60.1° |
| C28 | C30 | H301 | H302 | 120.0° | 119.9° |
| C28 | C30 | H301 | H303 | 120.0° | 120.1° |
| C28 | C30 | H302 | H303 | 120.0° | 120.1° |
| H28 | C28 | C29 | H291 | 61.4° | 59.9° |
| H28 | C28 | C29 | H292 | 58.6° | 179.9° |
| H28 | C28 | C29 | H293 | 178.6° | 60.0° |
| H28 | C28 | C30 | H301 | 61.1° | 55.0° |
| H28 | C28 | C30 | H302 | 178.9° | 64.9° |
| H28 | C28 | C30 | H303 | 58.9° | 175.1° |
| H291 | C29 | H292 | H293 | 120.0° | 120.1° |
| H301 | C30 | H302 | H303 | 120.0° | 120.0° |
| N32 | C33 | C34 | O43 | 179.6° | 180.0° |
| N32 | C33 | C34 | O35 | 24.6° | 175.0° |
| N32 | C33 | C34 | C37 | 99.0° | 65.0° |
| N32 | C33 | C34 | H34 | 142.3° | 55.0° |
| HN32 | N32 | C33 | C34 | 0.8° | 0.0° |
| HN32 | N32 | C33 | O43 | 178.8° | 179.9° |
| C33 | C34 | O35 | C37 | 120.7° | 119.9° |
| C33 | C34 | O35 | H34 | 120.8° | 120.0° |
| C33 | C34 | C37 | H34 | 120.9° | 120.0° |
| C33 | C34 | O35 | C36 | 88.2° | 150.0° |
| C33 | C34 | C37 | O38 | 74.0° | 175.0° |
| C33 | C34 | C37 | H371 | 166.0° | 55.0° |
| C33 | C34 | C37 | H372 | 46.0° | 65.0° |
| O43 | C33 | C34 | O35 | 155.0° | 4.9° |
| O43 | C33 | C34 | C37 | 81.4° | 115.0° |
| O43 | C33 | C34 | H34 | 37.3° | 125.0° |
| O35 | C34 | C37 | H34 | 117.6° | 120.0° |
| C34 | O35 | C36 | H361 | 180.0° | 60.0° |
| C34 | O35 | C36 | H362 | 60.0° | 60.0° |
| C34 | O35 | C36 | H363 | 60.0° | 180.0° |
| O35 | C34 | C37 | O38 | 47.6° | 65.0° |
| O35 | C34 | C37 | H371 | 72.5° | 174.9° |
| O35 | C34 | C37 | H372 | 167.6° | 55.0° |
| C37 | C34 | O35 | C36 | 151.2° | 90.0° |
| C34 | C37 | O38 | H371 | 120.0° | 120.0° |
| C34 | C37 | O38 | H372 | 120.0° | 120.0° |
| C34 | C37 | H371 | H372 | 118.3° | 120.0° |
| C34 | C37 | O38 | S39 | 157.2° | 180.0° |
| H34 | C34 | O35 | C36 | 32.6° | 30.0° |
| H34 | C34 | C37 | O38 | 165.1° | 55.0° |
| H34 | C34 | C37 | H371 | 45.1° | 65.0° |
| H34 | C34 | C37 | H372 | 74.9° | 175.0° |
| O35 | C36 | H361 | H362 | 120.0° | 120.0° |
| O35 | C36 | H361 | H363 | 120.0° | 120.0° |
| O35 | C36 | H362 | H363 | 120.0° | 120.1° |
| H361 | C36 | H362 | H363 | 119.9° | 119.9° |
| O38 | C37 | H371 | H372 | 118.3° | 120.0° |
| C37 | O38 | S39 | O40 | 172.8° | 75.0° |
| C37 | O38 | S39 | O41 | 76.6° | 171.5° |
| C37 | O38 | S39 | O42 | 38.9° | 38.6° |
| H371 | C37 | O38 | S39 | 82.8° | 60.0° |
| H372 | C37 | O38 | S39 | 37.2° | 60.0° |
| O38 | S39 | O40 | O41 | 115.0° | 113.6° |
| O38 | S39 | O40 | O42 | 123.5° | 113.6° |
| O38 | S39 | O41 | O42 | 113.6° | 123.0° |
| O38 | S39 | O40 | HO40 | 115.1° | 179.9° |
| O40 | S39 | O41 | O42 | 131.6° | 122.9° |
| O41 | S39 | O40 | HO40 | 0.0° | 66.5° |
| O42 | S39 | O40 | HO40 | 121.5° | 66.3° |
