385
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.56Å | 1.52Å | |
| C1 | C3 | sing | 1.54Å | 1.57Å | |
| C1 | C4 | sing | 1.57Å | 1.56Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | O5 | sing | 1.44Å | 1.43Å | |
| C2 | O6 | sing | 1.43Å | 1.44Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C7 | sing | 1.54Å | 1.53Å | |
| C3 | O8 | sing | 1.45Å | 1.45Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | C9 | sing | 1.54Å | 1.56Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| O5 | C7 | sing | 1.43Å | 1.45Å | |
| O6 | C9 | sing | 1.43Å | 1.44Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| O8 | C10 | sing | 1.35Å | 1.35Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C10 | N11 | sing | 1.35Å | 1.33Å | |
| C10 | O12 | doub | 1.22Å | 1.22Å | |
| N11 | C13 | sing | 1.47Å | 1.47Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| C13 | C14 | sing | 1.53Å | 1.57Å | |
| C13 | C15 | sing | 1.53Å | 1.56Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | C16 | sing | 1.51Å | 1.48Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | C17 | sing | 1.53Å | 1.54Å | |
| C15 | O18 | sing | 1.43Å | 1.41Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | C19 | sing | 1.38Å | 1.42Å | Aromatic |
| C16 | C20 | doub | 1.38Å | 1.43Å | Aromatic |
| C17 | N21 | sing | 1.47Å | 1.44Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| O18 | HO18 | sing | 0.97Å | 0.95Å | |
| C19 | C22 | doub | 1.38Å | 1.43Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| N21 | S24 | sing | 1.66Å | 1.72Å | |
| N21 | C25 | sing | 1.46Å | 1.46Å | |
| C22 | C26 | sing | 1.39Å | 1.42Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | C26 | doub | 1.39Å | 1.42Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| S24 | C27 | sing | 1.76Å | 1.74Å | |
| S24 | O28 | doub | 1.42Å | 1.44Å | |
| S24 | O29 | doub | 1.42Å | 1.44Å | |
| C25 | C30 | sing | 1.53Å | 1.55Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C26 | O31 | sing | 1.36Å | 1.34Å | |
| C27 | C32 | doub | 1.38Å | 1.43Å | Aromatic |
| C27 | C33 | sing | 1.38Å | 1.43Å | Aromatic |
| C30 | C34 | sing | 1.53Å | 1.54Å | |
| C30 | C35 | sing | 1.53Å | 1.55Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| O31 | C36 | sing | 1.43Å | 1.40Å | |
| C32 | C37 | sing | 1.39Å | 1.41Å | Aromatic |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C33 | C38 | doub | 1.38Å | 1.42Å | Aromatic |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C34 | H341 | sing | 1.09Å | 1.10Å | |
| C34 | H342 | sing | 1.09Å | 1.10Å | |
| C34 | H343 | sing | 1.09Å | 1.10Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C35 | H352 | sing | 1.09Å | 1.10Å | |
| C35 | H353 | sing | 1.09Å | 1.10Å | |
| C36 | C39 | sing | 1.51Å | 1.52Å | |
| C36 | H361 | sing | 1.09Å | 1.10Å | |
| C36 | H362 | sing | 1.09Å | 1.10Å | |
| C37 | C40 | doub | 1.39Å | 1.42Å | Aromatic |
| C37 | O41 | sing | 1.36Å | 1.35Å | |
| C38 | C40 | sing | 1.38Å | 1.43Å | Aromatic |
| C38 | H38 | sing | 1.08Å | 1.08Å | |
| C39 | N42 | sing | 1.32Å | 1.35Å | Aromatic |
| C39 | C43 | doub | 1.36Å | 1.37Å | Aromatic |
| C40 | O44 | sing | 1.36Å | 1.35Å | |
| O41 | C45 | sing | 1.44Å | 1.42Å | |
| N42 | C46 | doub | 1.31Å | 1.29Å | Aromatic |
| C43 | S47 | sing | 1.79Å | 1.72Å | Aromatic |
| C43 | H43 | sing | 1.08Å | 1.08Å | |
| O44 | C45 | sing | 1.44Å | 1.44Å | |
| C45 | H451 | sing | 1.09Å | 1.10Å | |
| C45 | H452 | sing | 1.09Å | 1.10Å | |
| C46 | S47 | sing | 1.74Å | 1.74Å | Aromatic |
| C46 | C48 | sing | 1.51Å | 1.51Å | |
| C48 | H481 | sing | 1.09Å | 1.10Å | |
| C48 | H482 | sing | 1.09Å | 1.10Å | |
| C48 | H483 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 104.1° | 102.7° |
| C2 | C1 | C4 | 104.3° | 100.3° |
| C2 | C1 | H1 | 120.5° | 114.7° |
| C1 | C2 | O5 | 107.9° | 104.0° |
| C1 | C2 | O6 | 108.9° | 105.7° |
| C1 | C2 | H2 | 111.3° | 112.6° |
| C3 | C1 | C4 | 120.2° | 109.3° |
| C3 | C1 | H1 | 104.6° | 114.6° |
| C1 | C3 | C7 | 101.9° | 104.8° |
| C1 | C3 | O8 | 114.2° | 110.3° |
| C1 | C3 | H3 | 111.6° | 110.4° |
| C4 | C1 | H1 | 104.4° | 113.8° |
| C1 | C4 | C9 | 101.8° | 102.8° |
| C1 | C4 | H41 | 113.7° | 110.7° |
| C1 | C4 | H42 | 112.1° | 110.7° |
| O5 | C2 | O6 | 110.8° | 108.8° |
| O5 | C2 | H2 | 109.4° | 112.5° |
| C2 | O5 | C7 | 109.1° | 107.9° |
| O6 | C2 | H2 | 108.5° | 112.6° |
| C2 | O6 | C9 | 109.7° | 110.4° |
| C7 | C3 | O8 | 109.8° | 110.4° |
| C7 | C3 | H3 | 115.9° | 110.4° |
| C3 | C7 | O5 | 105.1° | 107.4° |
| C3 | C7 | H71 | 111.9° | 109.9° |
| C3 | C7 | H72 | 110.9° | 109.9° |
| O8 | C3 | H3 | 103.8° | 110.3° |
| C3 | O8 | C10 | 125.4° | 120.0° |
| C9 | C4 | H41 | 113.7° | 110.8° |
| C9 | C4 | H42 | 112.1° | 110.7° |
| C4 | C9 | O6 | 106.8° | 107.6° |
| C4 | C9 | H91 | 111.0° | 109.7° |
| C4 | C9 | H92 | 110.4° | 109.8° |
| H41 | C4 | H42 | 103.8° | 110.9° |
| O5 | C7 | H71 | 111.9° | 109.8° |
| O5 | C7 | H72 | 111.0° | 109.8° |
| O6 | C9 | H91 | 111.0° | 109.8° |
| O6 | C9 | H92 | 110.4° | 109.9° |
| H71 | C7 | H72 | 106.1° | 109.9° |
| O8 | C10 | N11 | 119.1° | 120.0° |
| O8 | C10 | O12 | 120.1° | 120.0° |
| H91 | C9 | H92 | 107.4° | 109.9° |
| N11 | C10 | O12 | 120.8° | 120.0° |
| C10 | N11 | C13 | 131.4° | 120.0° |
| C10 | N11 | HN11 | 114.3° | 120.0° |
| C13 | N11 | HN11 | 114.3° | 120.0° |
| N11 | C13 | C14 | 107.9° | 109.5° |
| N11 | C13 | C15 | 110.7° | 109.5° |
| N11 | C13 | H13 | 112.5° | 109.4° |
| C14 | C13 | C15 | 116.5° | 109.5° |
| C14 | C13 | H13 | 106.1° | 109.5° |
| C13 | C14 | C16 | 118.8° | 109.5° |
| C13 | C14 | H141 | 104.3° | 109.4° |
| C13 | C14 | H142 | 106.5° | 109.5° |
| C15 | C13 | H13 | 103.1° | 109.5° |
| C13 | C15 | C17 | 115.4° | 109.5° |
| C13 | C15 | O18 | 108.3° | 109.5° |
| C13 | C15 | H15 | 106.2° | 109.5° |
| C16 | C14 | H141 | 104.3° | 109.5° |
| C16 | C14 | H142 | 106.5° | 109.5° |
| C14 | C16 | C19 | 120.6° | 119.9° |
| C14 | C16 | C20 | 119.8° | 120.0° |
| H141 | C14 | H142 | 117.1° | 109.5° |
| C17 | C15 | O18 | 109.3° | 109.4° |
| C17 | C15 | H15 | 105.1° | 109.5° |
| C15 | C17 | N21 | 110.5° | 109.5° |
| C15 | C17 | H171 | 108.9° | 109.5° |
| C15 | C17 | H172 | 109.1° | 109.5° |
| O18 | C15 | H15 | 112.7° | 109.5° |
| C15 | O18 | HO18 | 109.5° | 106.8° |
| C19 | C16 | C20 | 119.6° | 120.1° |
| C16 | C19 | C22 | 120.3° | 120.0° |
| C16 | C19 | H19 | 119.9° | 120.0° |
| C16 | C20 | C23 | 120.1° | 120.1° |
| C16 | C20 | H20 | 120.0° | 119.9° |
| N21 | C17 | H171 | 108.9° | 109.5° |
| N21 | C17 | H172 | 109.2° | 109.4° |
| C17 | N21 | S24 | 117.2° | 120.0° |
| C17 | N21 | C25 | 116.6° | 120.0° |
| H171 | C17 | H172 | 110.2° | 109.5° |
| C22 | C19 | H19 | 119.9° | 120.0° |
| C19 | C22 | C26 | 119.3° | 119.9° |
| C19 | C22 | H22 | 120.3° | 120.1° |
| C23 | C20 | H20 | 119.9° | 120.0° |
| C20 | C23 | C26 | 120.2° | 120.0° |
| C20 | C23 | H23 | 119.9° | 120.0° |
| S24 | N21 | C25 | 116.2° | 120.0° |
| N21 | S24 | C27 | 107.2° | 107.4° |
| N21 | S24 | O28 | 112.5° | 105.8° |
| N21 | S24 | O29 | 111.1° | 105.8° |
| N21 | C25 | C30 | 117.0° | 109.5° |
| N21 | C25 | H251 | 105.3° | 109.4° |
| N21 | C25 | H252 | 107.0° | 109.5° |
| C26 | C22 | H22 | 120.4° | 120.0° |
| C22 | C26 | C23 | 120.5° | 119.9° |
| C22 | C26 | O31 | 119.2° | 120.0° |
| C26 | C23 | H23 | 119.9° | 120.0° |
| C23 | C26 | O31 | 120.3° | 120.1° |
| C27 | S24 | O28 | 109.7° | 105.8° |
| C27 | S24 | O29 | 108.2° | 105.8° |
| S24 | C27 | C32 | 119.7° | 119.9° |
| S24 | C27 | C33 | 120.5° | 119.9° |
| O28 | S24 | O29 | 108.1° | 125.3° |
| C30 | C25 | H251 | 105.3° | 109.5° |
| C30 | C25 | H252 | 107.0° | 109.5° |
| C25 | C30 | C34 | 111.5° | 109.5° |
| C25 | C30 | C35 | 113.3° | 109.5° |
| C25 | C30 | H30 | 106.3° | 109.5° |
| H251 | C25 | H252 | 115.6° | 109.4° |
| C26 | O31 | C36 | 126.8° | 106.8° |
| C32 | C27 | C33 | 119.8° | 120.2° |
| C27 | C32 | C37 | 120.3° | 120.0° |
| C27 | C32 | H32 | 119.9° | 120.0° |
| C27 | C33 | C38 | 119.9° | 120.1° |
| C27 | C33 | H33 | 120.0° | 119.9° |
| C34 | C30 | C35 | 112.2° | 109.5° |
| C34 | C30 | H30 | 107.4° | 109.5° |
| C30 | C34 | H341 | 109.5° | 109.5° |
| C30 | C34 | H342 | 109.5° | 109.5° |
| C30 | C34 | H343 | 109.5° | 109.5° |
| C35 | C30 | H30 | 105.5° | 109.5° |
| C30 | C35 | H351 | 109.5° | 109.5° |
| C30 | C35 | H352 | 109.5° | 109.5° |
| C30 | C35 | H353 | 109.5° | 109.5° |
| O31 | C36 | C39 | 111.8° | 109.5° |
| O31 | C36 | H361 | 108.2° | 109.4° |
| O31 | C36 | H362 | 108.7° | 109.5° |
| C37 | C32 | H32 | 119.9° | 120.0° |
| C32 | C37 | C40 | 120.0° | 119.8° |
| C32 | C37 | O41 | 130.6° | 131.5° |
| C38 | C33 | H33 | 120.1° | 120.0° |
| C33 | C38 | C40 | 119.9° | 120.1° |
| C33 | C38 | H38 | 120.1° | 119.9° |
| H341 | C34 | H342 | 109.5° | 109.4° |
| H341 | C34 | H343 | 109.4° | 109.4° |
| H342 | C34 | H343 | 109.5° | 109.5° |
| H351 | C35 | H352 | 109.5° | 109.5° |
| H351 | C35 | H353 | 109.4° | 109.5° |
| H352 | C35 | H353 | 109.5° | 109.4° |
| C39 | C36 | H361 | 108.2° | 109.5° |
| C39 | C36 | H362 | 108.7° | 109.5° |
| C36 | C39 | N42 | 123.3° | 120.8° |
| C36 | C39 | C43 | 121.4° | 120.8° |
| H361 | C36 | H362 | 111.3° | 109.5° |
| C40 | C37 | O41 | 109.4° | 108.6° |
| C37 | C40 | C38 | 120.2° | 119.8° |
| C37 | C40 | O44 | 108.9° | 108.6° |
| C37 | O41 | C45 | 107.2° | 105.5° |
| C40 | C38 | H38 | 120.1° | 120.0° |
| C38 | C40 | O44 | 130.9° | 131.6° |
| N42 | C39 | C43 | 115.3° | 118.4° |
| C39 | N42 | C46 | 113.5° | 121.5° |
| C39 | C43 | S47 | 108.5° | 100.6° |
| C39 | C43 | H43 | 125.7° | 129.8° |
| C40 | O44 | C45 | 107.1° | 105.5° |
| O41 | C45 | O44 | 107.5° | 103.7° |
| O41 | C45 | H451 | 110.6° | 110.6° |
| O41 | C45 | H452 | 110.1° | 110.5° |
| N42 | C46 | S47 | 112.2° | 102.1° |
| N42 | C46 | C48 | 124.2° | 129.0° |
| S47 | C43 | H43 | 125.8° | 129.6° |
| C43 | S47 | C46 | 90.6° | 97.4° |
| O44 | C45 | H451 | 110.6° | 110.6° |
| O44 | C45 | H452 | 110.1° | 110.6° |
| H451 | C45 | H452 | 107.9° | 110.7° |
| S47 | C46 | C48 | 123.6° | 128.9° |
| C46 | C48 | H481 | 109.5° | 109.5° |
| C46 | C48 | H482 | 109.5° | 109.5° |
| C46 | C48 | H483 | 109.5° | 109.4° |
| H481 | C48 | H482 | 109.5° | 109.5° |
| H481 | C48 | H483 | 109.4° | 109.5° |
| H482 | C48 | H483 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | C4 | 116.1° | 105.9° |
| C2 | C1 | C3 | H1 | 127.2° | 125.0° |
| C2 | C1 | C4 | H1 | 127.2° | 123.0° |
| C1 | C2 | O5 | O6 | 119.1° | 112.3° |
| C1 | C2 | O5 | H2 | 121.3° | 122.2° |
| C1 | C2 | O6 | H2 | 121.3° | 123.3° |
| C2 | C1 | C3 | C7 | 25.6° | 17.6° |
| C2 | C1 | C3 | O8 | 92.8° | 136.4° |
| C2 | C1 | C3 | H3 | 149.8° | 101.3° |
| C2 | C1 | C4 | C9 | 25.7° | 33.0° |
| C2 | C1 | C4 | H41 | 97.1° | 151.3° |
| C2 | C1 | C4 | H42 | 145.7° | 85.3° |
| C1 | C2 | O5 | C7 | 14.2° | 36.9° |
| C1 | C2 | O6 | C9 | 4.1° | 23.2° |
| C3 | C1 | C4 | H1 | 116.7° | 129.6° |
| C3 | C1 | C2 | O5 | 8.1° | 32.9° |
| C3 | C1 | C2 | O6 | 112.3° | 147.5° |
| C3 | C1 | C2 | H2 | 128.2° | 89.2° |
| C1 | C3 | C7 | O8 | 121.4° | 118.8° |
| C1 | C3 | C7 | H3 | 121.3° | 118.9° |
| C1 | C3 | O8 | H3 | 121.8° | 122.3° |
| C3 | C1 | C4 | C9 | 90.4° | 140.4° |
| C3 | C1 | C4 | H41 | 146.9° | 101.2° |
| C3 | C1 | C4 | H42 | 29.6° | 22.1° |
| C1 | C3 | C7 | O5 | 34.5° | 3.5° |
| C1 | C3 | C7 | H71 | 156.2° | 115.9° |
| C1 | C3 | C7 | H72 | 85.5° | 123.0° |
| C1 | C3 | O8 | C10 | 100.8° | 151.6° |
| C4 | C1 | C2 | O5 | 134.9° | 79.7° |
| C4 | C1 | C2 | O6 | 14.6° | 34.8° |
| C4 | C1 | C2 | H2 | 105.0° | 158.1° |
| C4 | C1 | C3 | C7 | 141.7° | 88.3° |
| C4 | C1 | C3 | O8 | 23.4° | 30.6° |
| C4 | C1 | C3 | H3 | 94.0° | 152.8° |
| C1 | C4 | C9 | H41 | 122.7° | 118.3° |
| C1 | C4 | C9 | H42 | 120.0° | 118.3° |
| C1 | C4 | H41 | H42 | 122.0° | 123.3° |
| C1 | C4 | C9 | O6 | 29.0° | 21.3° |
| C1 | C4 | C9 | H91 | 150.1° | 98.2° |
| C1 | C4 | C9 | H92 | 91.0° | 140.9° |
| H1 | C1 | C2 | O5 | 108.6° | 157.9° |
| H1 | C1 | C2 | O6 | 131.1° | 87.6° |
| H1 | C1 | C2 | H2 | 11.5° | 35.7° |
| H1 | C1 | C3 | C7 | 101.7° | 142.5° |
| H1 | C1 | C3 | O8 | 140.0° | 98.6° |
| H1 | C1 | C3 | H3 | 22.6° | 23.7° |
| H1 | C1 | C4 | C9 | 152.9° | 90.0° |
| H1 | C1 | C4 | H41 | 30.2° | 28.4° |
| H1 | C1 | C4 | H42 | 87.1° | 151.7° |
| O5 | C2 | O6 | H2 | 120.1° | 125.5° |
| C2 | O5 | C7 | C3 | 31.3° | 25.7° |
| O5 | C2 | O6 | C9 | 114.4° | 88.0° |
| C2 | O5 | C7 | H71 | 153.0° | 93.8° |
| C2 | O5 | C7 | H72 | 88.7° | 145.1° |
| C2 | O6 | C9 | C4 | 21.3° | 1.0° |
| O6 | C2 | O5 | C7 | 133.3° | 149.2° |
| C2 | O6 | C9 | H91 | 142.3° | 120.4° |
| C2 | O6 | C9 | H92 | 98.8° | 118.6° |
| H2 | C2 | O5 | C7 | 107.1° | 85.3° |
| H2 | C2 | O6 | C9 | 125.4° | 146.5° |
| C7 | C3 | O8 | H3 | 124.5° | 122.3° |
| C3 | C7 | O5 | H71 | 121.7° | 119.5° |
| C3 | C7 | O5 | H72 | 120.0° | 119.5° |
| C3 | C7 | H71 | H72 | 121.2° | 121.1° |
| C7 | C3 | O8 | C10 | 145.5° | 93.0° |
| O8 | C3 | C7 | O5 | 86.9° | 115.3° |
| O8 | C3 | C7 | H71 | 34.7° | 125.2° |
| O8 | C3 | C7 | H72 | 153.1° | 4.1° |
| C3 | O8 | C10 | N11 | 160.2° | 180.0° |
| C3 | O8 | C10 | O12 | 19.6° | 0.1° |
| H3 | C3 | C7 | O5 | 155.8° | 122.4° |
| H3 | C3 | C7 | H71 | 82.5° | 2.9° |
| H3 | C3 | C7 | H72 | 35.8° | 118.2° |
| H3 | C3 | O8 | C10 | 21.0° | 29.4° |
| C9 | C4 | H41 | H42 | 122.1° | 123.4° |
| C4 | C9 | O6 | H91 | 121.1° | 119.4° |
| C4 | C9 | O6 | H92 | 120.0° | 119.6° |
| C4 | C9 | H91 | H92 | 120.7° | 120.9° |
| H41 | C4 | C9 | O6 | 93.7° | 139.5° |
| H41 | C4 | C9 | H91 | 27.4° | 20.1° |
| H41 | C4 | C9 | H92 | 146.3° | 100.9° |
| H42 | C4 | C9 | O6 | 149.0° | 97.0° |
| H42 | C4 | C9 | H91 | 89.9° | 143.5° |
| H42 | C4 | C9 | H92 | 29.0° | 22.6° |
| O5 | C7 | H71 | H72 | 121.2° | 121.0° |
| O6 | C9 | H91 | H92 | 120.7° | 121.0° |
| O8 | C10 | N11 | O12 | 179.8° | 180.0° |
| O8 | C10 | N11 | C13 | 179.9° | 180.0° |
| O8 | C10 | N11 | HN11 | 0.1° | 0.1° |
| C10 | N11 | C13 | HN11 | 180.0° | 180.0° |
| C10 | N11 | C13 | C14 | 124.0° | 60.0° |
| C10 | N11 | C13 | C15 | 107.5° | 60.0° |
| C10 | N11 | C13 | H13 | 7.2° | 180.0° |
| O12 | C10 | N11 | C13 | 0.1° | 0.0° |
| O12 | C10 | N11 | HN11 | 179.9° | 180.0° |
| N11 | C13 | C14 | C15 | 125.1° | 120.0° |
| N11 | C13 | C14 | H13 | 120.8° | 120.0° |
| N11 | C13 | C15 | H13 | 120.5° | 120.0° |
| N11 | C13 | C14 | C16 | 47.7° | 65.0° |
| N11 | C13 | C14 | H141 | 163.2° | 55.0° |
| N11 | C13 | C14 | H142 | 72.3° | 175.0° |
| N11 | C13 | C15 | C17 | 164.2° | 60.0° |
| N11 | C13 | C15 | O18 | 73.0° | 180.0° |
| N11 | C13 | C15 | H15 | 48.2° | 60.0° |
| HN11 | N11 | C13 | C14 | 56.0° | 119.9° |
| HN11 | N11 | C13 | C15 | 72.5° | 120.0° |
| HN11 | N11 | C13 | H13 | 172.8° | 0.0° |
| C14 | C13 | C15 | H13 | 115.8° | 120.0° |
| C13 | C14 | C16 | H141 | 115.6° | 120.0° |
| C13 | C14 | C16 | H142 | 120.0° | 120.0° |
| C13 | C14 | H141 | H142 | 117.3° | 120.0° |
| C14 | C13 | C15 | C17 | 72.1° | 180.0° |
| C14 | C13 | C15 | O18 | 50.7° | 60.0° |
| C14 | C13 | C15 | H15 | 171.9° | 60.0° |
| C13 | C14 | C16 | C19 | 113.1° | 90.0° |
| C13 | C14 | C16 | C20 | 66.0° | 90.3° |
| C15 | C13 | C14 | C16 | 172.8° | 175.0° |
| C15 | C13 | C14 | H141 | 71.7° | 65.0° |
| C15 | C13 | C14 | H142 | 52.8° | 55.0° |
| C13 | C15 | C17 | O18 | 122.2° | 120.0° |
| C13 | C15 | C17 | H15 | 116.6° | 120.0° |
| C13 | C15 | O18 | H15 | 117.2° | 120.0° |
| C13 | C15 | C17 | N21 | 64.7° | 179.3° |
| C13 | C15 | C17 | H171 | 175.7° | 59.3° |
| C13 | C15 | C17 | H172 | 55.3° | 60.7° |
| C13 | C15 | O18 | HO18 | 77.2° | 60.0° |
| H13 | C13 | C14 | C16 | 73.1° | 55.0° |
| H13 | C13 | C14 | H141 | 42.4° | 175.0° |
| H13 | C13 | C14 | H142 | 166.9° | 65.0° |
| H13 | C13 | C15 | C17 | 43.7° | 59.9° |
| H13 | C13 | C15 | O18 | 166.5° | 60.0° |
| H13 | C13 | C15 | H15 | 72.3° | 180.0° |
| C16 | C14 | H141 | H142 | 117.3° | 120.0° |
| C14 | C16 | C19 | C20 | 179.1° | 179.8° |
| C14 | C16 | C19 | C22 | 178.8° | 180.0° |
| C14 | C16 | C19 | H19 | 1.2° | 0.1° |
| C14 | C16 | C20 | C23 | 178.8° | 179.7° |
| C14 | C16 | C20 | H20 | 1.2° | 0.2° |
| H141 | C14 | C16 | C19 | 131.4° | 30.0° |
| H141 | C14 | C16 | C20 | 49.5° | 149.8° |
| H142 | C14 | C16 | C19 | 6.9° | 150.0° |
| H142 | C14 | C16 | C20 | 174.0° | 29.8° |
| C17 | C15 | O18 | H15 | 116.5° | 120.0° |
| C15 | C17 | N21 | H171 | 119.6° | 120.1° |
| C15 | C17 | N21 | H172 | 120.0° | 120.0° |
| C15 | C17 | H171 | H172 | 119.7° | 120.0° |
| C17 | C15 | O18 | HO18 | 49.2° | 60.0° |
| C15 | C17 | N21 | S24 | 112.2° | 94.4° |
| C15 | C17 | N21 | C25 | 103.4° | 85.6° |
| O18 | C15 | C17 | N21 | 173.0° | 59.3° |
| O18 | C15 | C17 | H171 | 53.5° | 60.7° |
| O18 | C15 | C17 | H172 | 66.9° | 179.3° |
| H15 | C15 | C17 | N21 | 51.9° | 60.7° |
| H15 | C15 | C17 | H171 | 67.7° | 179.3° |
| H15 | C15 | C17 | H172 | 171.9° | 59.3° |
| H15 | C15 | O18 | HO18 | 165.6° | 179.9° |
| C16 | C19 | C22 | H19 | 180.0° | 180.0° |
| C19 | C16 | C20 | C23 | 0.3° | 0.5° |
| C19 | C16 | C20 | H20 | 179.7° | 180.0° |
| C16 | C19 | C22 | C26 | 0.0° | 0.0° |
| C16 | C19 | C22 | H22 | 180.0° | 180.0° |
| C20 | C16 | C19 | C22 | 0.3° | 0.2° |
| C20 | C16 | C19 | H19 | 179.7° | 179.7° |
| C16 | C20 | C23 | H20 | 180.0° | 179.5° |
| C16 | C20 | C23 | C26 | 0.0° | 0.5° |
| C16 | C20 | C23 | H23 | 180.0° | 179.7° |
| N21 | C17 | H171 | H172 | 119.7° | 119.9° |
| C17 | N21 | S24 | C25 | 144.6° | 180.0° |
| C17 | N21 | S24 | C27 | 79.7° | 90.0° |
| C17 | N21 | S24 | O28 | 40.9° | 22.6° |
| C17 | N21 | S24 | O29 | 162.3° | 157.4° |
| C17 | N21 | C25 | C30 | 82.0° | 69.1° |
| C17 | N21 | C25 | H251 | 34.5° | 170.9° |
| C17 | N21 | C25 | H252 | 158.0° | 51.0° |
| H171 | C17 | N21 | S24 | 128.3° | 145.5° |
| H171 | C17 | N21 | C25 | 16.2° | 34.5° |
| H172 | C17 | N21 | S24 | 7.9° | 25.5° |
| H172 | C17 | N21 | C25 | 136.6° | 154.5° |
| C19 | C22 | C26 | H22 | 180.0° | 179.9° |
| C19 | C22 | C26 | C23 | 0.3° | 0.1° |
| C19 | C22 | C26 | O31 | 178.8° | 180.0° |
| H19 | C19 | C22 | C26 | 180.0° | 179.9° |
| H19 | C19 | C22 | H22 | 0.0° | 0.0° |
| C20 | C23 | C26 | C22 | 0.3° | 0.3° |
| C20 | C23 | C26 | H23 | 180.0° | 179.8° |
| C20 | C23 | C26 | O31 | 178.8° | 179.8° |
| H20 | C20 | C23 | C26 | 180.0° | 180.0° |
| H20 | C20 | C23 | H23 | 0.0° | 0.2° |
| N21 | S24 | C27 | O28 | 122.4° | 112.6° |
| N21 | S24 | C27 | O29 | 119.9° | 112.6° |
| N21 | S24 | O28 | O29 | 123.1° | 123.1° |
| S24 | N21 | C25 | C30 | 133.2° | 110.9° |
| S24 | N21 | C25 | H251 | 110.3° | 9.1° |
| S24 | N21 | C25 | H252 | 13.2° | 129.0° |
| N21 | S24 | C27 | C32 | 86.2° | 90.3° |
| N21 | S24 | C27 | C33 | 92.7° | 90.0° |
| C25 | N21 | S24 | C27 | 64.9° | 90.0° |
| C25 | N21 | S24 | O28 | 174.5° | 157.4° |
| C25 | N21 | S24 | O29 | 53.2° | 22.6° |
| N21 | C25 | C30 | H251 | 116.5° | 120.0° |
| N21 | C25 | C30 | H252 | 120.0° | 120.0° |
| N21 | C25 | H251 | H252 | 117.9° | 119.9° |
| N21 | C25 | C30 | C34 | 167.7° | 174.8° |
| N21 | C25 | C30 | C35 | 64.5° | 65.2° |
| N21 | C25 | C30 | H30 | 50.9° | 54.8° |
| C22 | C26 | C23 | O31 | 179.2° | 180.0° |
| C22 | C26 | C23 | H23 | 179.7° | 179.9° |
| C22 | C26 | O31 | C36 | 63.0° | 179.9° |
| H22 | C22 | C26 | C23 | 179.7° | 180.0° |
| H22 | C22 | C26 | O31 | 1.2° | 0.1° |
| C23 | C26 | O31 | C36 | 116.2° | 0.0° |
| H23 | C23 | C26 | O31 | 1.2° | 0.0° |
| C27 | S24 | O28 | O29 | 117.8° | 123.1° |
| S24 | C27 | C32 | C33 | 178.8° | 179.7° |
| S24 | C27 | C32 | C37 | 178.8° | 179.7° |
| S24 | C27 | C32 | H32 | 1.1° | 0.1° |
| S24 | C27 | C33 | C38 | 178.8° | 180.0° |
| S24 | C27 | C33 | H33 | 1.2° | 0.1° |
| O28 | S24 | C27 | C32 | 151.5° | 157.1° |
| O28 | S24 | C27 | C33 | 29.7° | 22.6° |
| O29 | S24 | C27 | C32 | 33.7° | 22.4° |
| O29 | S24 | C27 | C33 | 147.4° | 157.4° |
| C30 | C25 | H251 | H252 | 117.9° | 120.0° |
| C25 | C30 | C34 | C35 | 128.3° | 120.0° |
| C25 | C30 | C34 | H30 | 116.1° | 120.0° |
| C25 | C30 | C35 | H30 | 115.8° | 120.0° |
| C25 | C30 | C34 | H341 | 95.5° | 180.0° |
| C25 | C30 | C34 | H342 | 144.5° | 60.0° |
| C25 | C30 | C34 | H343 | 24.5° | 60.0° |
| C25 | C30 | C35 | H351 | 42.7° | 60.0° |
| C25 | C30 | C35 | H352 | 77.3° | 60.0° |
| C25 | C30 | C35 | H353 | 162.7° | 180.0° |
| H251 | C25 | C30 | C34 | 51.2° | 65.2° |
| H251 | C25 | C30 | C35 | 179.0° | 54.8° |
| H251 | C25 | C30 | H30 | 65.6° | 174.8° |
| H252 | C25 | C30 | C34 | 72.3° | 54.8° |
| H252 | C25 | C30 | C35 | 55.5° | 174.8° |
| H252 | C25 | C30 | H30 | 170.9° | 65.2° |
| C26 | O31 | C36 | C39 | 157.8° | 180.0° |
| C26 | O31 | C36 | H361 | 83.2° | 60.0° |
| C26 | O31 | C36 | H362 | 37.8° | 60.0° |
| C27 | C32 | C37 | H32 | 180.0° | 179.8° |
| C32 | C27 | C33 | C38 | 0.0° | 0.3° |
| C32 | C27 | C33 | H33 | 180.0° | 179.8° |
| C27 | C32 | C37 | C40 | 0.2° | 0.5° |
| C27 | C32 | C37 | O41 | 179.8° | 179.9° |
| C33 | C27 | C32 | C37 | 0.0° | 0.5° |
| C33 | C27 | C32 | H32 | 180.0° | 179.7° |
| C27 | C33 | C38 | H33 | 180.0° | 179.9° |
| C27 | C33 | C38 | C40 | 0.2° | 0.0° |
| C27 | C33 | C38 | H38 | 179.8° | 180.0° |
| C34 | C30 | C35 | H30 | 116.7° | 120.0° |
| C30 | C34 | H341 | H342 | 120.0° | 120.0° |
| C30 | C34 | H341 | H343 | 120.0° | 120.0° |
| C30 | C34 | H342 | H343 | 120.0° | 120.0° |
| C34 | C30 | C35 | H351 | 84.7° | 60.0° |
| C34 | C30 | C35 | H352 | 155.2° | 180.0° |
| C34 | C30 | C35 | H353 | 35.2° | 60.0° |
| C35 | C30 | C34 | H341 | 32.8° | 60.0° |
| C35 | C30 | C34 | H342 | 87.2° | 180.0° |
| C35 | C30 | C34 | H343 | 152.8° | 60.0° |
| C30 | C35 | H351 | H352 | 120.0° | 120.0° |
| C30 | C35 | H351 | H353 | 120.0° | 120.0° |
| C30 | C35 | H352 | H353 | 120.0° | 120.0° |
| H30 | C30 | C34 | H341 | 148.4° | 60.0° |
| H30 | C30 | C34 | H342 | 28.4° | 60.0° |
| H30 | C30 | C34 | H343 | 91.6° | 180.0° |
| H30 | C30 | C35 | H351 | 158.5° | NaN° |
| H30 | C30 | C35 | H352 | 38.5° | 60.0° |
| H30 | C30 | C35 | H353 | 81.5° | 60.0° |
| O31 | C36 | C39 | H361 | 119.0° | 120.0° |
| O31 | C36 | C39 | H362 | 120.0° | 120.0° |
| O31 | C36 | H361 | H362 | 119.3° | 120.0° |
| O31 | C36 | C39 | N42 | 105.8° | 179.7° |
| O31 | C36 | C39 | C43 | 74.4° | 0.0° |
| C32 | C37 | C40 | O41 | 179.7° | 179.7° |
| C32 | C37 | C40 | C38 | 0.4° | 0.3° |
| C32 | C37 | C40 | O44 | 179.7° | 179.7° |
| C32 | C37 | O41 | C45 | 179.6° | 163.0° |
| H32 | C32 | C37 | C40 | 179.8° | 179.7° |
| H32 | C32 | C37 | O41 | 0.2° | 0.1° |
| C33 | C38 | C40 | C37 | 0.4° | 0.0° |
| C33 | C38 | C40 | H38 | 180.0° | 179.9° |
| C33 | C38 | C40 | O44 | 179.7° | 180.0° |
| H33 | C33 | C38 | C40 | 179.8° | 179.9° |
| H33 | C33 | C38 | H38 | 0.2° | 0.0° |
| H341 | C34 | H342 | H343 | 120.0° | 120.0° |
| H351 | C35 | H352 | H353 | 120.0° | 120.0° |
| C39 | C36 | H361 | H362 | 119.4° | 120.1° |
| C36 | C39 | N42 | C43 | 179.8° | 179.7° |
| C36 | C39 | N42 | C46 | 179.6° | 179.7° |
| C36 | C39 | C43 | S47 | 179.7° | 180.0° |
| C36 | C39 | C43 | H43 | 0.3° | 0.1° |
| H361 | C36 | C39 | N42 | 13.2° | 59.7° |
| H361 | C36 | C39 | C43 | 166.6° | 120.0° |
| H362 | C36 | C39 | N42 | 134.2° | 60.3° |
| H362 | C36 | C39 | C43 | 45.6° | 120.0° |
| C37 | C40 | C38 | O44 | 180.0° | 180.0° |
| C37 | C40 | C38 | H38 | 179.6° | 179.9° |
| C40 | C37 | O41 | C45 | 0.0° | 17.3° |
| C37 | C40 | O44 | C45 | 0.0° | 17.3° |
| O41 | C37 | C40 | C38 | 179.9° | 180.0° |
| O41 | C37 | C40 | O44 | 0.0° | 0.0° |
| C37 | O41 | C45 | O44 | 0.0° | 27.1° |
| C37 | O41 | C45 | H451 | 120.8° | 91.4° |
| C37 | O41 | C45 | H452 | 120.0° | 145.7° |
| C38 | C40 | O44 | C45 | 179.9° | 162.7° |
| H38 | C38 | C40 | O44 | 0.3° | 0.1° |
| N42 | C39 | C43 | S47 | 0.1° | 0.3° |
| N42 | C39 | C43 | H43 | 179.9° | 179.7° |
| C39 | N42 | C46 | S47 | 0.2° | 0.5° |
| C39 | N42 | C46 | C48 | 179.9° | 179.8° |
| C43 | C39 | N42 | C46 | 0.2° | 0.6° |
| C39 | C43 | S47 | H43 | 180.0° | 179.9° |
| C39 | C43 | S47 | C46 | 0.0° | 0.0° |
| C40 | O44 | C45 | O41 | 0.0° | 27.1° |
| C40 | O44 | C45 | H451 | 120.8° | 91.4° |
| C40 | O44 | C45 | H452 | 120.0° | 145.6° |
| O41 | C45 | O44 | H451 | 120.8° | 118.6° |
| O41 | C45 | O44 | H452 | 120.0° | 118.5° |
| O41 | C45 | H451 | H452 | 120.5° | 122.8° |
| N42 | C46 | S47 | C43 | 0.1° | 0.3° |
| N42 | C46 | S47 | C48 | 179.9° | 179.7° |
| N42 | C46 | C48 | H481 | 122.7° | 179.7° |
| N42 | C46 | C48 | H482 | 2.7° | 59.7° |
| N42 | C46 | C48 | H483 | 117.3° | 60.3° |
| C43 | S47 | C46 | C48 | 180.0° | 180.0° |
| H43 | C43 | S47 | C46 | 180.0° | 180.0° |
| O44 | C45 | H451 | H452 | 120.5° | 122.9° |
| S47 | C46 | C48 | H481 | 57.2° | 0.0° |
| S47 | C46 | C48 | H482 | 177.2° | 120.0° |
| S47 | C46 | C48 | H483 | 62.7° | 120.0° |
| C46 | C48 | H481 | H482 | 120.0° | 120.0° |
| C46 | C48 | H481 | H483 | 120.0° | 120.0° |
| C46 | C48 | H482 | H483 | 120.0° | 120.0° |
| H481 | C48 | H482 | H483 | 120.0° | 120.1° |
