WA3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O9 | C9 | sing | 1.43Å | 1.43Å | |
| O10 | C10 | sing | 1.43Å | 1.43Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| O8 | C8 | sing | 1.43Å | 1.43Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| O6 | C6 | sing | 1.43Å | 1.43Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C11 | O11 | sing | 1.43Å | 1.44Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C7 | O11 | sing | 1.43Å | 1.42Å | |
| C7 | S1 | sing | 1.81Å | 1.82Å | |
| S2 | C13 | sing | 1.81Å | 1.82Å | |
| S2 | C12 | sing | 1.81Å | 1.81Å | |
| C13 | C14 | sing | 1.51Å | 1.49Å | |
| O5 | C5 | sing | 1.43Å | 1.44Å | |
| O5 | C1 | sing | 1.43Å | 1.42Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| S1 | C1 | sing | 1.81Å | 1.81Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | doub | 1.35Å | 1.36Å | Aromatic |
| C14 | N3 | sing | 1.34Å | 1.36Å | Aromatic |
| O4 | C4 | sing | 1.43Å | 1.43Å | |
| C15 | N1 | sing | 1.35Å | 1.35Å | Aromatic |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | O2 | sing | 1.43Å | 1.42Å | |
| N3 | N2 | doub | 1.29Å | 1.31Å | Aromatic |
| C3 | O3 | sing | 1.43Å | 1.42Å | |
| N1 | N2 | sing | 1.29Å | 1.35Å | Aromatic |
| N1 | C16 | sing | 1.46Å | 1.41Å | |
| O18 | C18 | sing | 1.43Å | 1.43Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| O19 | C19 | sing | 1.43Å | 1.42Å | |
| C17 | O17 | sing | 1.43Å | 1.43Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| O17 | C21 | sing | 1.43Å | 1.42Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C20 | O20 | sing | 1.43Å | 1.42Å | |
| C21 | O21 | sing | 1.43Å | 1.41Å | |
| O21 | C22 | sing | 1.43Å | 1.41Å | |
| C22 | O26 | sing | 1.43Å | 1.41Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| O23 | C23 | sing | 1.43Å | 1.42Å | |
| C26 | O26 | sing | 1.43Å | 1.43Å | |
| C26 | C27 | sing | 1.53Å | 1.50Å | |
| C26 | C25 | sing | 1.53Å | 1.53Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C24 | O24 | sing | 1.43Å | 1.43Å | |
| C27 | N4 | sing | 1.46Å | 1.38Å | |
| O25 | C25 | sing | 1.43Å | 1.42Å | |
| N4 | C28 | sing | 1.35Å | 1.35Å | Aromatic |
| N4 | N5 | sing | 1.29Å | 1.35Å | Aromatic |
| C28 | C29 | doub | 1.35Å | 1.36Å | Aromatic |
| N5 | N6 | doub | 1.29Å | 1.30Å | Aromatic |
| C29 | N6 | sing | 1.34Å | 1.36Å | Aromatic |
| C29 | C30 | sing | 1.51Å | 1.49Å | |
| C30 | S3 | sing | 1.81Å | 1.81Å | |
| S3 | C31 | sing | 1.81Å | 1.81Å | |
| C31 | C32 | sing | 1.53Å | 1.52Å | |
| C32 | C33 | sing | 1.53Å | 1.53Å | |
| C32 | O32 | sing | 1.43Å | 1.44Å | |
| O33 | C33 | sing | 1.43Å | 1.43Å | |
| C33 | C34 | sing | 1.53Å | 1.52Å | |
| O32 | C36 | sing | 1.43Å | 1.42Å | |
| C36 | S4 | sing | 1.81Å | 1.81Å | |
| C36 | C35 | sing | 1.53Å | 1.53Å | |
| C34 | O34 | sing | 1.43Å | 1.42Å | |
| C34 | C35 | sing | 1.53Å | 1.52Å | |
| S4 | C37 | sing | 1.81Å | 1.81Å | |
| C35 | O35 | sing | 1.43Å | 1.42Å | |
| O38 | C38 | sing | 1.43Å | 1.43Å | |
| C37 | C38 | sing | 1.53Å | 1.53Å | |
| C37 | O41 | sing | 1.43Å | 1.42Å | |
| C38 | C39 | sing | 1.53Å | 1.52Å | |
| O41 | C41 | sing | 1.43Å | 1.43Å | |
| C39 | O39 | sing | 1.43Å | 1.43Å | |
| C39 | C40 | sing | 1.53Å | 1.53Å | |
| C41 | C40 | sing | 1.53Å | 1.53Å | |
| C41 | C42 | sing | 1.53Å | 1.52Å | |
| C40 | O40 | sing | 1.43Å | 1.43Å | |
| C42 | O42 | sing | 1.43Å | 1.43Å | |
| C1 | HC1 | sing | 1.09Å | 1.10Å | |
| C2 | HC2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | HC3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | HC4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | HC5 | sing | 1.09Å | 1.10Å | |
| C6 | HC6B | sing | 1.09Å | 1.10Å | |
| C6 | HC6A | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C7 | HC7 | sing | 1.09Å | 1.10Å | |
| C8 | HC8 | sing | 1.09Å | 1.10Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C9 | HC9 | sing | 1.09Å | 1.10Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| C10 | HC10 | sing | 1.09Å | 1.10Å | |
| O10 | HO10 | sing | 0.97Å | 0.95Å | |
| C11 | HC11 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C15 | HC15 | sing | 1.08Å | 1.08Å | |
| C16 | H1 | sing | 1.09Å | 1.10Å | |
| C16 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | HC17 | sing | 1.09Å | 1.10Å | |
| C18 | HC18 | sing | 1.09Å | 1.10Å | |
| O18 | HO18 | sing | 0.97Å | 0.95Å | |
| C19 | HC19 | sing | 1.09Å | 1.10Å | |
| O19 | HO19 | sing | 0.97Å | 0.95Å | |
| C20 | HC20 | sing | 1.09Å | 1.10Å | |
| O20 | HO20 | sing | 0.97Å | 0.95Å | |
| C21 | HC21 | sing | 1.09Å | 1.10Å | |
| C22 | HC22 | sing | 1.09Å | 1.10Å | |
| C23 | HC23 | sing | 1.09Å | 1.10Å | |
| O23 | HO23 | sing | 0.97Å | 0.95Å | |
| C24 | HC24 | sing | 1.09Å | 1.10Å | |
| O24 | HO24 | sing | 0.97Å | 0.95Å | |
| C25 | HC25 | sing | 1.09Å | 1.10Å | |
| O25 | HO25 | sing | 0.97Å | 0.95Å | |
| C26 | HC26 | sing | 1.09Å | 1.10Å | |
| C27 | H3 | sing | 1.09Å | 1.10Å | |
| C27 | H4 | sing | 1.09Å | 1.10Å | |
| C28 | HC28 | sing | 1.08Å | 1.08Å | |
| C30 | H30B | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| C31 | H31B | sing | 1.09Å | 1.10Å | |
| C32 | HC32 | sing | 1.09Å | 1.10Å | |
| C33 | HC33 | sing | 1.09Å | 1.10Å | |
| O33 | HO33 | sing | 0.97Å | 0.95Å | |
| C34 | HC34 | sing | 1.09Å | 1.10Å | |
| O34 | HO34 | sing | 0.97Å | 0.95Å | |
| C35 | HC35 | sing | 1.09Å | 1.10Å | |
| O35 | HO35 | sing | 0.97Å | 0.95Å | |
| C36 | HC36 | sing | 1.09Å | 1.10Å | |
| C37 | HC37 | sing | 1.09Å | 1.10Å | |
| C38 | HC38 | sing | 1.09Å | 1.10Å | |
| O38 | HO38 | sing | 0.97Å | 0.95Å | |
| C39 | HC39 | sing | 1.09Å | 1.10Å | |
| O39 | HO39 | sing | 0.97Å | 0.95Å | |
| C40 | HC40 | sing | 1.09Å | 1.10Å | |
| O40 | HO40 | sing | 0.97Å | 0.95Å | |
| C41 | HC41 | sing | 1.09Å | 1.10Å | |
| C42 | H42A | sing | 1.09Å | 1.10Å | |
| C42 | H42B | sing | 1.09Å | 1.10Å | |
| O42 | HO42 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O9 | C9 | C10 | 110.4° | 109.5° |
| O9 | C9 | C8 | 111.2° | 109.6° |
| O9 | C9 | HC9 | 108.9° | 109.7° |
| C9 | O9 | HO9 | 109.5° | 114.0° |
| O10 | C10 | C9 | 109.1° | 109.5° |
| O10 | C10 | C11 | 109.2° | 109.5° |
| O10 | C10 | HC10 | 110.0° | 109.5° |
| C10 | O10 | HO10 | 109.5° | 113.9° |
| C10 | C9 | C8 | 111.1° | 109.0° |
| C9 | C10 | C11 | 111.4° | 109.2° |
| C10 | C9 | HC9 | 107.6° | 109.5° |
| C9 | C10 | HC10 | 108.6° | 109.6° |
| C9 | C8 | O8 | 111.0° | 109.6° |
| C9 | C8 | C7 | 108.3° | 109.2° |
| C9 | C8 | HC8 | 108.6° | 109.5° |
| C8 | C9 | HC9 | 107.6° | 109.5° |
| O8 | C8 | C7 | 110.5° | 109.5° |
| O8 | C8 | HC8 | 109.9° | 109.5° |
| C8 | O8 | HO8 | 109.5° | 114.0° |
| C10 | C11 | O11 | 111.2° | 109.4° |
| C10 | C11 | C12 | 112.7° | 109.5° |
| C11 | C10 | HC10 | 108.6° | 109.6° |
| C10 | C11 | HC11 | 109.8° | 109.5° |
| O6 | C6 | C5 | 110.5° | 109.5° |
| O6 | C6 | HC6B | 109.2° | 109.5° |
| O6 | C6 | HC6A | 109.2° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| C8 | C7 | O11 | 110.1° | 109.4° |
| C8 | C7 | S1 | 111.9° | 109.5° |
| C8 | C7 | HC7 | 108.8° | 109.4° |
| C7 | C8 | HC8 | 108.5° | 109.5° |
| O11 | C11 | C12 | 101.9° | 109.4° |
| C11 | O11 | C7 | 114.8° | 114.1° |
| O11 | C11 | HC11 | 111.1° | 109.5° |
| C11 | C12 | S2 | 117.5° | 109.5° |
| C12 | C11 | HC11 | 110.0° | 109.5° |
| C11 | C12 | H12A | 107.4° | 109.5° |
| C11 | C12 | H12B | 107.4° | 109.4° |
| C6 | C5 | O5 | 107.2° | 109.5° |
| C6 | C5 | C4 | 114.7° | 109.5° |
| C6 | C5 | HC5 | 108.2° | 109.4° |
| C5 | C6 | HC6B | 109.2° | 109.5° |
| C5 | C6 | HC6A | 109.2° | 109.4° |
| O11 | C7 | S1 | 110.0° | 109.5° |
| O11 | C7 | HC7 | 110.2° | 109.5° |
| C7 | S1 | C1 | 100.8° | 103.0° |
| S1 | C7 | HC7 | 105.7° | 109.5° |
| C13 | S2 | C12 | 103.1° | 103.0° |
| S2 | C13 | C14 | 113.5° | 109.5° |
| S2 | C13 | H13B | 108.5° | 109.5° |
| S2 | C13 | H13A | 108.5° | 109.5° |
| S2 | C12 | H12A | 107.4° | 109.5° |
| S2 | C12 | H12B | 107.4° | 109.5° |
| C13 | C14 | C15 | 128.5° | 126.8° |
| C13 | C14 | N3 | 123.2° | 126.7° |
| C14 | C13 | H13B | 108.5° | 109.5° |
| C14 | C13 | H13A | 108.4° | 109.4° |
| C5 | O5 | C1 | 112.2° | 114.1° |
| O5 | C5 | C4 | 109.6° | 109.4° |
| O5 | C5 | HC5 | 109.1° | 109.5° |
| O5 | C1 | S1 | 109.6° | 109.5° |
| O5 | C1 | C2 | 110.6° | 109.4° |
| O5 | C1 | HC1 | 110.6° | 109.5° |
| C5 | C4 | O4 | 111.2° | 109.5° |
| C5 | C4 | C3 | 108.8° | 109.1° |
| C5 | C4 | HC4 | 108.2° | 109.5° |
| C4 | C5 | HC5 | 107.9° | 109.5° |
| S1 | C1 | C2 | 110.8° | 109.5° |
| S1 | C1 | HC1 | 106.1° | 109.5° |
| C1 | C2 | C3 | 110.7° | 109.2° |
| C1 | C2 | O2 | 110.4° | 109.5° |
| C2 | C1 | HC1 | 109.1° | 109.5° |
| C1 | C2 | HC2 | 108.2° | 109.5° |
| C15 | C14 | N3 | 108.2° | 106.5° |
| C14 | C15 | N1 | 105.0° | 106.2° |
| C14 | C15 | HC15 | 127.5° | 126.9° |
| C14 | N3 | N2 | 109.2° | 108.9° |
| O4 | C4 | C3 | 111.0° | 109.5° |
| O4 | C4 | HC4 | 109.5° | 109.6° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C15 | N1 | N2 | 110.5° | 108.3° |
| C15 | N1 | C16 | 120.3° | 125.9° |
| N1 | C15 | HC15 | 127.5° | 126.9° |
| C4 | C3 | C2 | 110.6° | 109.1° |
| C4 | C3 | O3 | 111.9° | 109.5° |
| C4 | C3 | HC3 | 107.7° | 109.6° |
| C3 | C4 | HC4 | 108.2° | 109.6° |
| C3 | C2 | O2 | 109.5° | 109.6° |
| C2 | C3 | O3 | 109.7° | 109.6° |
| C3 | C2 | HC2 | 108.3° | 109.5° |
| C2 | C3 | HC3 | 107.7° | 109.6° |
| O2 | C2 | HC2 | 109.7° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| N3 | N2 | N1 | 107.1° | 110.2° |
| O3 | C3 | HC3 | 109.1° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.1° |
| N2 | N1 | C16 | 129.2° | 125.9° |
| N1 | C16 | C17 | 116.5° | 109.5° |
| N1 | C16 | H1 | 107.7° | 109.5° |
| N1 | C16 | H2 | 107.7° | 109.4° |
| O18 | C18 | C17 | 110.6° | 109.5° |
| O18 | C18 | C19 | 109.3° | 109.6° |
| O18 | C18 | HC18 | 110.1° | 109.6° |
| C18 | O18 | HO18 | 109.5° | 114.0° |
| C16 | C17 | C18 | 108.2° | 109.5° |
| C16 | C17 | O17 | 104.0° | 109.5° |
| C17 | C16 | H1 | 107.7° | 109.5° |
| C17 | C16 | H2 | 107.7° | 109.5° |
| C16 | C17 | HC17 | 110.7° | 109.4° |
| C17 | C18 | C19 | 109.5° | 109.2° |
| C18 | C17 | O17 | 110.5° | 109.4° |
| C18 | C17 | HC17 | 110.8° | 109.5° |
| C17 | C18 | HC18 | 108.6° | 109.5° |
| C18 | C19 | O19 | 110.0° | 109.5° |
| C18 | C19 | C20 | 110.7° | 109.1° |
| C19 | C18 | HC18 | 108.7° | 109.6° |
| C18 | C19 | HC19 | 107.9° | 109.5° |
| O19 | C19 | C20 | 110.9° | 109.6° |
| O19 | C19 | HC19 | 109.2° | 109.6° |
| C19 | O19 | HO19 | 109.5° | 114.0° |
| C17 | O17 | C21 | 114.5° | 114.1° |
| O17 | C17 | HC17 | 112.3° | 109.5° |
| C19 | C20 | C21 | 110.2° | 109.1° |
| C19 | C20 | O20 | 110.5° | 109.6° |
| C20 | C19 | HC19 | 108.0° | 109.5° |
| C19 | C20 | HC20 | 108.1° | 109.5° |
| O17 | C21 | C20 | 110.1° | 109.4° |
| O17 | C21 | O21 | 109.5° | 109.5° |
| O17 | C21 | HC21 | 109.9° | 109.5° |
| C21 | C20 | O20 | 110.3° | 109.5° |
| C20 | C21 | O21 | 108.9° | 109.4° |
| C21 | C20 | HC20 | 108.1° | 109.5° |
| C20 | C21 | HC21 | 108.4° | 109.5° |
| O20 | C20 | HC20 | 109.6° | 109.6° |
| C20 | O20 | HO20 | 109.5° | 114.0° |
| C21 | O21 | C22 | 115.9° | 114.0° |
| O21 | C21 | HC21 | 110.0° | 109.5° |
| O21 | C22 | O26 | 110.5° | 109.4° |
| O21 | C22 | C23 | 109.0° | 109.5° |
| O21 | C22 | HC22 | 109.5° | 109.5° |
| O26 | C22 | C23 | 110.4° | 109.4° |
| C22 | O26 | C26 | 114.0° | 114.2° |
| O26 | C22 | HC22 | 109.4° | 109.5° |
| C22 | C23 | O23 | 110.3° | 109.5° |
| C22 | C23 | C24 | 110.3° | 109.2° |
| C23 | C22 | HC22 | 108.0° | 109.5° |
| C22 | C23 | HC23 | 108.1° | 109.5° |
| O23 | C23 | C24 | 110.6° | 109.5° |
| O23 | C23 | HC23 | 109.5° | 109.5° |
| C23 | O23 | HO23 | 109.5° | 114.0° |
| O26 | C26 | C27 | 107.6° | 109.5° |
| O26 | C26 | C25 | 110.7° | 109.4° |
| O26 | C26 | HC26 | 111.3° | 109.5° |
| C27 | C26 | C25 | 107.1° | 109.5° |
| C26 | C27 | N4 | 122.9° | 109.5° |
| C27 | C26 | HC26 | 110.2° | 109.5° |
| C26 | C27 | H3 | 106.0° | 109.5° |
| C26 | C27 | H4 | 106.0° | 109.4° |
| C26 | C25 | C24 | 109.7° | 109.2° |
| C26 | C25 | O25 | 110.4° | 109.6° |
| C26 | C25 | HC25 | 108.5° | 109.5° |
| C25 | C26 | HC26 | 109.8° | 109.4° |
| C23 | C24 | C25 | 110.6° | 109.0° |
| C23 | C24 | O24 | 109.9° | 109.5° |
| C24 | C23 | HC23 | 108.1° | 109.6° |
| C23 | C24 | HC24 | 108.3° | 109.6° |
| C25 | C24 | O24 | 109.9° | 109.5° |
| C24 | C25 | O25 | 109.9° | 109.5° |
| C25 | C24 | HC24 | 108.4° | 109.5° |
| C24 | C25 | HC25 | 108.5° | 109.5° |
| O24 | C24 | HC24 | 109.7° | 109.6° |
| C24 | O24 | HO24 | 109.5° | 114.0° |
| C27 | N4 | C28 | 118.4° | 125.9° |
| C27 | N4 | N5 | 130.9° | 125.9° |
| N4 | C27 | H3 | 106.0° | 109.5° |
| N4 | C27 | H4 | 106.0° | 109.5° |
| O25 | C25 | HC25 | 109.9° | 109.5° |
| C25 | O25 | HO25 | 109.5° | 114.0° |
| C28 | N4 | N5 | 110.6° | 108.2° |
| N4 | C28 | C29 | 104.7° | 106.2° |
| N4 | C28 | HC28 | 127.6° | 126.9° |
| N4 | N5 | N6 | 107.0° | 110.2° |
| C28 | C29 | N6 | 108.3° | 106.5° |
| C28 | C29 | C30 | 131.4° | 126.7° |
| C29 | C28 | HC28 | 127.6° | 126.9° |
| N5 | N6 | C29 | 109.3° | 108.9° |
| N6 | C29 | C30 | 120.0° | 126.8° |
| C29 | C30 | S3 | 113.0° | 109.5° |
| C29 | C30 | H30B | 108.6° | 109.5° |
| C29 | C30 | H30A | 108.6° | 109.4° |
| C30 | S3 | C31 | 103.7° | 103.0° |
| S3 | C30 | H30B | 108.6° | 109.5° |
| S3 | C30 | H30A | 108.6° | 109.5° |
| S3 | C31 | C32 | 116.8° | 109.5° |
| S3 | C31 | H31A | 107.6° | 109.5° |
| S3 | C31 | H31B | 107.6° | 109.5° |
| C31 | C32 | C33 | 116.7° | 109.5° |
| C31 | C32 | O32 | 103.9° | 109.5° |
| C32 | C31 | H31A | 107.6° | 109.4° |
| C32 | C31 | H31B | 107.6° | 109.4° |
| C31 | C32 | HC32 | 108.4° | 109.5° |
| C33 | C32 | O32 | 110.0° | 109.4° |
| C32 | C33 | O33 | 108.9° | 109.5° |
| C32 | C33 | C34 | 110.6° | 109.2° |
| C33 | C32 | HC32 | 108.3° | 109.5° |
| C32 | C33 | HC33 | 108.8° | 109.5° |
| C32 | O32 | C36 | 113.6° | 114.1° |
| O32 | C32 | HC32 | 109.5° | 109.5° |
| O33 | C33 | C34 | 109.5° | 109.5° |
| O33 | C33 | HC33 | 110.2° | 109.6° |
| C33 | O33 | HO33 | 109.5° | 114.0° |
| C33 | C34 | O34 | 109.9° | 109.5° |
| C33 | C34 | C35 | 111.1° | 109.0° |
| C34 | C33 | HC33 | 108.8° | 109.5° |
| C33 | C34 | HC34 | 108.2° | 109.5° |
| O32 | C36 | S4 | 108.6° | 109.4° |
| O32 | C36 | C35 | 110.0° | 109.4° |
| O32 | C36 | HC36 | 110.7° | 109.5° |
| S4 | C36 | C35 | 112.3° | 109.5° |
| C36 | S4 | C37 | 101.4° | 103.0° |
| S4 | C36 | HC36 | 106.1° | 109.5° |
| C36 | C35 | C34 | 109.5° | 109.2° |
| C36 | C35 | O35 | 111.2° | 109.5° |
| C36 | C35 | HC35 | 108.4° | 109.6° |
| C35 | C36 | HC36 | 109.1° | 109.5° |
| O34 | C34 | C35 | 109.6° | 109.6° |
| O34 | C34 | HC34 | 109.6° | 109.6° |
| C34 | O34 | HO34 | 109.5° | 114.0° |
| C34 | C35 | O35 | 109.3° | 109.5° |
| C35 | C34 | HC34 | 108.3° | 109.6° |
| C34 | C35 | HC35 | 108.5° | 109.5° |
| S4 | C37 | C38 | 112.4° | 109.5° |
| S4 | C37 | O41 | 110.0° | 109.5° |
| S4 | C37 | HC37 | 105.5° | 109.5° |
| O35 | C35 | HC35 | 109.9° | 109.5° |
| C35 | O35 | HO35 | 109.5° | 114.1° |
| O38 | C38 | C37 | 110.0° | 109.5° |
| O38 | C38 | C39 | 109.9° | 109.5° |
| O38 | C38 | HC38 | 110.2° | 109.6° |
| C38 | O38 | HO38 | 109.5° | 114.0° |
| C38 | C37 | O41 | 110.4° | 109.4° |
| C37 | C38 | C39 | 108.9° | 109.2° |
| C38 | C37 | HC37 | 108.5° | 109.5° |
| C37 | C38 | HC38 | 108.8° | 109.6° |
| C37 | O41 | C41 | 112.7° | 114.1° |
| O41 | C37 | HC37 | 109.9° | 109.5° |
| C38 | C39 | O39 | 109.8° | 109.5° |
| C38 | C39 | C40 | 111.0° | 109.0° |
| C39 | C38 | HC38 | 108.9° | 109.5° |
| C38 | C39 | HC39 | 107.8° | 109.6° |
| O41 | C41 | C40 | 112.9° | 109.4° |
| O41 | C41 | C42 | 112.5° | 109.4° |
| O41 | C41 | HC41 | 104.7° | 109.5° |
| O39 | C39 | C40 | 111.2° | 109.5° |
| O39 | C39 | HC39 | 109.1° | 109.5° |
| C39 | O39 | HO39 | 109.5° | 114.0° |
| C39 | C40 | C41 | 109.9° | 109.2° |
| C39 | C40 | O40 | 109.9° | 109.5° |
| C40 | C39 | HC39 | 107.8° | 109.6° |
| C39 | C40 | HC40 | 108.0° | 109.5° |
| C40 | C41 | C42 | 117.5° | 109.5° |
| C41 | C40 | O40 | 111.7° | 109.5° |
| C41 | C40 | HC40 | 108.0° | 109.6° |
| C40 | C41 | HC41 | 103.7° | 109.5° |
| C41 | C42 | O42 | 113.5° | 109.5° |
| C42 | C41 | HC41 | 103.8° | 109.5° |
| C41 | C42 | H42A | 108.5° | 109.4° |
| C41 | C42 | H42B | 108.5° | 109.5° |
| O40 | C40 | HC40 | 109.3° | 109.5° |
| C40 | O40 | HO40 | 109.5° | 114.0° |
| O42 | C42 | H42A | 108.4° | 109.5° |
| O42 | C42 | H42B | 108.5° | 109.5° |
| C42 | O42 | HO42 | 109.5° | 114.0° |
| HC6B | C6 | HC6A | 109.5° | 109.5° |
| H12A | C12 | H12B | 109.5° | 109.4° |
| H13B | C13 | H13A | 109.4° | 109.5° |
| H1 | C16 | H2 | 109.5° | 109.5° |
| H3 | C27 | H4 | 109.5° | 109.4° |
| H30B | C30 | H30A | 109.5° | 109.5° |
| H31A | C31 | H31B | 109.5° | 109.5° |
| H42A | C42 | H42B | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9 | C9 | C10 | O10 | 64.3° | 63.3° |
| O9 | C9 | C10 | C8 | 123.8° | 119.9° |
| O9 | C9 | C10 | HC9 | 118.6° | 120.3° |
| O9 | C9 | C8 | HC9 | 119.1° | 120.3° |
| O9 | C9 | C8 | O8 | 59.6° | 63.2° |
| O9 | C9 | C10 | C11 | 175.1° | 176.9° |
| O9 | C9 | C8 | C7 | 178.9° | 176.8° |
| O9 | C9 | C8 | HC8 | 61.3° | 56.9° |
| O9 | C9 | C10 | HC10 | 55.6° | 56.9° |
| O10 | C10 | C9 | C11 | 120.6° | 119.8° |
| O10 | C10 | C9 | HC10 | 119.9° | 120.2° |
| O10 | C10 | C9 | C8 | 171.9° | 176.9° |
| O10 | C10 | C11 | HC10 | 119.9° | 120.2° |
| O10 | C10 | C11 | O11 | 169.8° | 177.5° |
| O10 | C10 | C11 | C12 | 76.5° | 62.5° |
| O10 | C10 | C9 | HC9 | 54.4° | 57.0° |
| O10 | C10 | C11 | HC11 | 46.4° | 57.5° |
| C10 | C9 | C8 | HC9 | 117.5° | 119.8° |
| C10 | C9 | C8 | O8 | 177.0° | 176.9° |
| C9 | C10 | C11 | HC10 | 119.5° | 120.0° |
| C10 | C9 | C8 | C7 | 55.5° | 57.0° |
| C9 | C10 | C11 | O11 | 49.3° | 57.7° |
| C9 | C10 | C11 | C12 | 163.0° | 177.6° |
| C10 | C9 | C8 | HC8 | 62.1° | 62.9° |
| C10 | C9 | O9 | HO9 | 180.0° | 180.0° |
| C9 | C10 | O10 | HO10 | 180.0° | 60.0° |
| C9 | C10 | C11 | HC11 | 74.1° | 62.4° |
| C9 | C8 | O8 | C7 | 120.2° | 119.7° |
| C9 | C8 | O8 | HC8 | 120.1° | 120.2° |
| C8 | C9 | C10 | C11 | 51.3° | 57.0° |
| C9 | C8 | C7 | HC8 | 117.7° | 119.9° |
| C9 | C8 | C7 | O11 | 59.4° | 57.6° |
| C9 | C8 | C7 | S1 | 177.9° | 177.6° |
| C9 | C8 | C7 | HC7 | 61.5° | 62.3° |
| C9 | C8 | O8 | HO8 | 180.0° | 179.7° |
| C8 | C9 | O9 | HO9 | 56.1° | 60.5° |
| C8 | C9 | C10 | HC10 | 68.2° | 63.0° |
| O8 | C8 | C7 | HC8 | 120.5° | 120.1° |
| O8 | C8 | C7 | O11 | 178.7° | 177.6° |
| O8 | C8 | C7 | S1 | 56.1° | 62.4° |
| O8 | C8 | C7 | HC7 | 60.4° | 57.6° |
| O8 | C8 | C9 | HC9 | 59.5° | 57.1° |
| C10 | C11 | O11 | C12 | 120.3° | 119.9° |
| C10 | C11 | O11 | HC11 | 122.6° | 120.0° |
| C10 | C11 | C12 | HC11 | 122.8° | 120.1° |
| C10 | C11 | O11 | C7 | 55.7° | 61.2° |
| C10 | C11 | C12 | S2 | 57.6° | 175.0° |
| C11 | C10 | C9 | HC9 | 66.2° | 62.8° |
| C11 | C10 | O10 | HO10 | 58.1° | 179.7° |
| C10 | C11 | C12 | H12A | 63.5° | 64.9° |
| C10 | C11 | C12 | H12B | 178.8° | 55.0° |
| O6 | C6 | C5 | HC6B | 120.2° | 120.0° |
| O6 | C6 | C5 | HC6A | 120.1° | 120.0° |
| O6 | C6 | C5 | O5 | 77.0° | 65.0° |
| O6 | C6 | C5 | C4 | 161.1° | 175.0° |
| O6 | C6 | C5 | HC5 | 40.6° | 55.0° |
| O6 | C6 | HC6B | HC6A | 119.5° | 120.0° |
| C8 | C7 | O11 | C11 | 61.3° | 61.1° |
| C8 | C7 | O11 | S1 | 123.8° | 120.0° |
| C8 | C7 | O11 | HC7 | 120.0° | 119.9° |
| C8 | C7 | S1 | HC7 | 118.3° | 120.0° |
| C8 | C7 | S1 | C1 | 156.2° | 175.1° |
| C7 | C8 | O8 | HO8 | 59.8° | 60.0° |
| C7 | C8 | C9 | HC9 | 62.0° | 62.8° |
| O11 | C11 | C12 | HC11 | 117.9° | 120.0° |
| C11 | O11 | C7 | S1 | 174.9° | 178.9° |
| O11 | C11 | C12 | S2 | 176.9° | 65.1° |
| C11 | O11 | C7 | HC7 | 58.7° | 58.8° |
| O11 | C11 | C10 | HC10 | 70.2° | 62.3° |
| O11 | C11 | C12 | H12A | 55.8° | 55.0° |
| O11 | C11 | C12 | H12B | 61.9° | 174.9° |
| C12 | C11 | O11 | C7 | 176.0° | 178.9° |
| C11 | C12 | S2 | C13 | 123.9° | 180.0° |
| C11 | C12 | S2 | H12A | 121.1° | 120.1° |
| C11 | C12 | S2 | H12B | 121.1° | 120.0° |
| C12 | C11 | C10 | HC10 | 43.4° | 57.6° |
| C11 | C12 | H12A | H12B | 116.3° | 119.9° |
| C6 | C5 | O5 | C4 | 125.1° | 120.0° |
| C6 | C5 | O5 | HC5 | 116.9° | 120.0° |
| C6 | C5 | O5 | C1 | 170.9° | 178.8° |
| C6 | C5 | C4 | HC5 | 120.6° | 120.0° |
| C6 | C5 | C4 | O4 | 57.5° | 57.7° |
| C6 | C5 | C4 | C3 | 180.0° | 177.6° |
| C6 | C5 | C4 | HC4 | 62.7° | 62.5° |
| C5 | C6 | HC6B | HC6A | 119.5° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 179.9° |
| O11 | C7 | S1 | HC7 | 119.0° | 120.1° |
| O11 | C7 | S1 | C1 | 81.1° | 65.0° |
| O11 | C7 | C8 | HC8 | 58.2° | 62.3° |
| C7 | O11 | C11 | HC11 | 66.9° | 58.9° |
| C7 | S1 | C1 | O5 | 82.2° | 65.1° |
| C7 | S1 | C1 | C2 | 155.4° | 175.0° |
| C7 | S1 | C1 | HC1 | 37.2° | 54.9° |
| S1 | C7 | C8 | HC8 | 64.4° | 57.7° |
| S2 | C13 | C14 | H13B | 120.6° | 120.0° |
| S2 | C13 | C14 | H13A | 120.6° | 120.0° |
| S2 | C13 | C14 | C15 | 114.2° | 90.0° |
| S2 | C13 | C14 | N3 | 63.2° | 90.5° |
| C13 | S2 | C12 | H12A | 2.7° | 59.9° |
| C13 | S2 | C12 | H12B | 115.0° | 60.0° |
| S2 | C13 | H13B | H13A | 118.1° | 120.1° |
| C12 | S2 | C13 | C14 | 86.3° | 180.0° |
| S2 | C12 | C11 | HC11 | 65.2° | 54.9° |
| S2 | C12 | H12A | H12B | 116.4° | 120.0° |
| C12 | S2 | C13 | H13B | 153.1° | 60.0° |
| C12 | S2 | C13 | H13A | 34.3° | 60.0° |
| C13 | C14 | C15 | N3 | 177.7° | 179.6° |
| C13 | C14 | C15 | N1 | 177.2° | 180.0° |
| C13 | C14 | N3 | N2 | 177.3° | 179.8° |
| C14 | C13 | H13B | H13A | 118.1° | 120.0° |
| C13 | C14 | C15 | HC15 | 2.7° | 0.0° |
| O5 | C5 | C4 | HC5 | 118.8° | 120.0° |
| C5 | O5 | C1 | S1 | 176.7° | 178.9° |
| C5 | O5 | C1 | C2 | 60.9° | 61.2° |
| O5 | C5 | C4 | O4 | 63.1° | 62.3° |
| O5 | C5 | C4 | C3 | 59.4° | 57.6° |
| C5 | O5 | C1 | HC1 | 60.1° | 58.8° |
| O5 | C5 | C4 | HC4 | 176.7° | 177.5° |
| O5 | C5 | C6 | HC6B | 43.2° | 174.9° |
| O5 | C5 | C6 | HC6A | 162.9° | 54.9° |
| C1 | O5 | C5 | C4 | 64.0° | 61.2° |
| O5 | C1 | S1 | C2 | 122.3° | 119.9° |
| O5 | C1 | S1 | HC1 | 119.4° | 120.0° |
| O5 | C1 | C2 | HC1 | 121.8° | 120.0° |
| O5 | C1 | C2 | C3 | 54.1° | 57.6° |
| O5 | C1 | C2 | O2 | 175.5° | 177.6° |
| O5 | C1 | C2 | HC2 | 64.4° | 62.3° |
| C1 | O5 | C5 | HC5 | 54.0° | 58.9° |
| C5 | C4 | O4 | C3 | 121.2° | 119.6° |
| C5 | C4 | O4 | HC4 | 119.5° | 120.1° |
| C5 | C4 | C3 | HC4 | 117.3° | 119.9° |
| C5 | C4 | C3 | C2 | 54.3° | 57.0° |
| C5 | C4 | C3 | O3 | 177.0° | 176.9° |
| C5 | C4 | C3 | HC3 | 63.2° | 63.0° |
| C5 | C4 | O4 | HO4 | 180.0° | 179.7° |
| C4 | C5 | C6 | HC6B | 78.8° | 55.0° |
| C4 | C5 | C6 | HC6A | 40.9° | 65.0° |
| S1 | C1 | C2 | HC1 | 116.4° | 120.1° |
| S1 | C1 | C2 | C3 | 175.9° | 177.6° |
| S1 | C1 | C2 | O2 | 62.8° | 62.5° |
| S1 | C1 | C2 | HC2 | 57.3° | 57.6° |
| C1 | S1 | C7 | HC7 | 37.9° | 55.1° |
| C1 | C2 | C3 | C4 | 51.9° | 57.0° |
| C1 | C2 | C3 | O2 | 121.9° | 119.9° |
| C1 | C2 | C3 | HC2 | 118.5° | 119.9° |
| C1 | C2 | O2 | HC2 | 119.1° | 120.1° |
| C1 | C2 | C3 | O3 | 175.8° | 176.9° |
| C1 | C2 | O2 | HO2 | 180.0° | 59.9° |
| C1 | C2 | C3 | HC3 | 65.6° | 62.9° |
| C14 | C15 | N1 | HC15 | 180.0° | 180.0° |
| C15 | C14 | N3 | N2 | 0.5° | 0.3° |
| C14 | C15 | N1 | N2 | 0.3° | 0.4° |
| C14 | C15 | N1 | C16 | 179.9° | 179.8° |
| C15 | C14 | C13 | H13B | 6.4° | 30.0° |
| C15 | C14 | C13 | H13A | 125.2° | 150.0° |
| N3 | C14 | C15 | N1 | 0.5° | 0.4° |
| C14 | N3 | N2 | N1 | 0.3° | 0.0° |
| N3 | C14 | C13 | H13B | 176.2° | 149.5° |
| N3 | C14 | C13 | H13A | 57.5° | 29.5° |
| N3 | C14 | C15 | HC15 | 179.6° | 179.6° |
| O4 | C4 | C3 | HC4 | 120.1° | 120.2° |
| O4 | C4 | C3 | C2 | 68.3° | 62.9° |
| O4 | C4 | C3 | O3 | 54.4° | 57.0° |
| O4 | C4 | C3 | HC3 | 174.2° | 177.1° |
| O4 | C4 | C5 | HC5 | 178.1° | 177.7° |
| C15 | N1 | N2 | N3 | 0.0° | 0.3° |
| C15 | N1 | N2 | C16 | 179.6° | 179.7° |
| C15 | N1 | C16 | C17 | 111.4° | 124.7° |
| C15 | N1 | C16 | H1 | 127.6° | 115.3° |
| C15 | N1 | C16 | H2 | 9.6° | 4.7° |
| C4 | C3 | C2 | O3 | 124.0° | 119.9° |
| C4 | C3 | C2 | HC3 | 117.4° | 119.9° |
| C4 | C3 | C2 | O2 | 173.8° | 176.9° |
| C4 | C3 | O3 | HC3 | 119.0° | 120.2° |
| C4 | C3 | C2 | HC2 | 66.6° | 62.9° |
| C4 | C3 | O3 | HO3 | 180.0° | 179.6° |
| C3 | C4 | O4 | HO4 | 58.8° | 60.1° |
| C3 | C4 | C5 | HC5 | 59.4° | 62.5° |
| C3 | C2 | O2 | HC2 | 118.7° | 120.2° |
| C2 | C3 | O3 | HC3 | 117.8° | 120.2° |
| C3 | C2 | C1 | HC1 | 67.7° | 62.3° |
| C3 | C2 | O2 | HO2 | 57.9° | 179.6° |
| C2 | C3 | O3 | HO3 | 56.8° | 60.0° |
| C2 | C3 | C4 | HC4 | 171.6° | 176.9° |
| O2 | C2 | C3 | O3 | 62.2° | 63.2° |
| O2 | C2 | C1 | HC1 | 53.7° | 57.6° |
| O2 | C2 | C3 | HC3 | 56.4° | 57.0° |
| N3 | N2 | N1 | C16 | 179.5° | 180.0° |
| O3 | C3 | C2 | HC2 | 57.4° | 56.9° |
| O3 | C3 | C4 | HC4 | 65.7° | 63.2° |
| N2 | N1 | C16 | C17 | 68.2° | 55.0° |
| N2 | N1 | C15 | HC15 | 179.8° | 179.6° |
| N2 | N1 | C16 | H1 | 52.8° | 65.0° |
| N2 | N1 | C16 | H2 | 170.8° | 175.0° |
| N1 | C16 | C17 | H1 | 121.0° | 120.0° |
| N1 | C16 | C17 | H2 | 121.0° | 120.0° |
| N1 | C16 | C17 | C18 | 70.0° | 175.0° |
| N1 | C16 | C17 | O17 | 172.4° | 65.0° |
| C16 | N1 | C15 | HC15 | 0.1° | 0.2° |
| N1 | C16 | H1 | H2 | 116.8° | 120.0° |
| N1 | C16 | C17 | HC17 | 51.6° | 55.0° |
| O18 | C18 | C17 | C16 | 71.1° | 62.5° |
| O18 | C18 | C17 | C19 | 120.5° | 119.9° |
| O18 | C18 | C17 | HC18 | 120.9° | 120.1° |
| O18 | C18 | C19 | HC18 | 120.2° | 120.2° |
| O18 | C18 | C19 | O19 | 62.4° | 63.2° |
| O18 | C18 | C17 | O17 | 175.6° | 177.5° |
| O18 | C18 | C19 | C20 | 174.6° | 176.9° |
| O18 | C18 | C17 | HC17 | 50.4° | 57.5° |
| O18 | C18 | C19 | HC19 | 56.7° | 57.0° |
| C16 | C17 | C18 | O17 | 113.3° | 120.0° |
| C16 | C17 | C18 | HC17 | 121.6° | 120.0° |
| C16 | C17 | C18 | C19 | 168.4° | 177.6° |
| C16 | C17 | O17 | HC17 | 119.8° | 120.0° |
| C16 | C17 | O17 | C21 | 176.1° | 178.8° |
| C17 | C16 | H1 | H2 | 116.8° | 120.0° |
| C16 | C17 | C18 | HC18 | 49.8° | 57.7° |
| C17 | C18 | C19 | HC18 | 118.6° | 119.9° |
| C17 | C18 | C19 | O19 | 176.3° | 176.9° |
| C18 | C17 | O17 | HC17 | 124.3° | 120.0° |
| C17 | C18 | C19 | C20 | 53.4° | 57.0° |
| C18 | C17 | O17 | C21 | 60.2° | 61.2° |
| C18 | C17 | C16 | H1 | 169.0° | 64.9° |
| C18 | C17 | C16 | H2 | 50.9° | 55.0° |
| C17 | C18 | O18 | HO18 | 180.0° | 180.0° |
| C17 | C18 | C19 | HC19 | 64.6° | 62.9° |
| C18 | C19 | O19 | C20 | 122.8° | 119.6° |
| C18 | C19 | O19 | HC19 | 118.3° | 120.2° |
| C19 | C18 | C17 | O17 | 55.1° | 57.6° |
| C18 | C19 | C20 | HC19 | 117.9° | 119.9° |
| C18 | C19 | C20 | C21 | 53.8° | 56.9° |
| C18 | C19 | C20 | O20 | 175.9° | 176.9° |
| C19 | C18 | C17 | HC17 | 70.0° | 62.4° |
| C19 | C18 | O18 | HO18 | 59.4° | 60.3° |
| C18 | C19 | O19 | HO19 | 180.0° | 180.0° |
| C18 | C19 | C20 | HC20 | 64.2° | 62.9° |
| O19 | C19 | C20 | HC19 | 119.6° | 120.2° |
| O19 | C19 | C20 | C21 | 176.2° | 176.8° |
| O19 | C19 | C20 | O20 | 61.7° | 63.2° |
| O19 | C19 | C18 | HC18 | 57.7° | 57.0° |
| O19 | C19 | C20 | HC20 | 58.2° | 57.0° |
| C17 | O17 | C21 | C20 | 60.0° | 61.2° |
| C17 | O17 | C21 | O21 | 59.8° | 58.8° |
| O17 | C17 | C16 | H1 | 51.4° | 55.0° |
| O17 | C17 | C16 | H2 | 66.6° | 175.0° |
| O17 | C17 | C18 | HC18 | 63.5° | 62.3° |
| C17 | O17 | C21 | HC21 | 179.3° | 178.8° |
| C19 | C20 | C21 | O17 | 55.4° | 57.5° |
| C19 | C20 | C21 | O20 | 122.2° | 119.9° |
| C19 | C20 | C21 | HC20 | 118.0° | 119.9° |
| C19 | C20 | O20 | HC20 | 119.0° | 120.2° |
| C19 | C20 | C21 | O21 | 64.8° | 62.4° |
| C20 | C19 | C18 | HC18 | 65.2° | 62.9° |
| C20 | C19 | O19 | HO19 | 57.2° | 60.3° |
| C19 | C20 | O20 | HO20 | 180.0° | 180.0° |
| C19 | C20 | C21 | HC21 | 175.6° | 177.6° |
| O17 | C21 | C20 | O21 | 120.1° | 120.0° |
| O17 | C21 | C20 | HC21 | 120.2° | 120.0° |
| O17 | C21 | C20 | O20 | 177.6° | 177.5° |
| O17 | C21 | O21 | HC21 | 120.9° | 120.1° |
| O17 | C21 | O21 | C22 | 129.7° | 70.0° |
| C21 | O17 | C17 | HC17 | 64.1° | 58.8° |
| O17 | C21 | C20 | HC20 | 62.6° | 62.3° |
| C21 | C20 | O20 | HC20 | 118.9° | 120.1° |
| C20 | C21 | O21 | HC21 | 118.7° | 120.0° |
| C20 | C21 | O21 | C22 | 109.8° | 170.1° |
| C21 | C20 | C19 | HC19 | 64.2° | 62.9° |
| C21 | C20 | O20 | HO20 | 58.0° | 60.3° |
| O20 | C20 | C21 | O21 | 57.5° | 57.5° |
| O20 | C20 | C19 | HC19 | 57.9° | 57.0° |
| O20 | C20 | C21 | HC21 | 62.2° | 62.5° |
| C21 | O21 | C22 | O26 | 89.8° | 70.1° |
| C21 | O21 | C22 | C23 | 148.8° | 170.1° |
| O21 | C21 | C20 | HC20 | 177.3° | 177.7° |
| C21 | O21 | C22 | HC22 | 30.9° | 50.0° |
| O21 | C22 | O26 | C23 | 120.7° | 119.9° |
| O21 | C22 | O26 | HC22 | 120.7° | 120.0° |
| O21 | C22 | C23 | HC22 | 118.9° | 120.1° |
| O21 | C22 | C23 | O23 | 56.4° | 57.6° |
| O21 | C22 | O26 | C26 | 60.4° | 58.8° |
| O21 | C22 | C23 | C24 | 66.0° | 62.3° |
| C22 | O21 | C21 | HC21 | 8.9° | 50.1° |
| O21 | C22 | C23 | HC23 | 176.1° | 177.7° |
| O26 | C22 | C23 | HC22 | 119.6° | 120.0° |
| O26 | C22 | C23 | O23 | 178.0° | 177.5° |
| C22 | O26 | C26 | C27 | 176.9° | 178.9° |
| C22 | O26 | C26 | C25 | 60.2° | 61.1° |
| O26 | C22 | C23 | C24 | 55.6° | 57.6° |
| O26 | C22 | C23 | HC23 | 62.4° | 62.4° |
| C22 | O26 | C26 | HC26 | 62.3° | 58.8° |
| C22 | C23 | O23 | C24 | 122.2° | 119.7° |
| C22 | C23 | O23 | HC23 | 118.8° | 120.1° |
| C23 | C22 | O26 | C26 | 60.2° | 61.1° |
| C22 | C23 | C24 | HC23 | 118.0° | 120.0° |
| C22 | C23 | C24 | C25 | 53.3° | 57.0° |
| C22 | C23 | C24 | O24 | 174.8° | 176.9° |
| C22 | C23 | O23 | HO23 | 180.0° | 60.0° |
| C22 | C23 | C24 | HC24 | 65.4° | 62.9° |
| O23 | C23 | C24 | HC23 | 119.8° | 120.2° |
| O23 | C23 | C24 | C25 | 175.5° | 176.9° |
| O23 | C23 | C24 | O24 | 63.0° | 63.3° |
| O23 | C23 | C22 | HC22 | 62.4° | 62.5° |
| O23 | C23 | C24 | HC24 | 56.8° | 57.0° |
| O26 | C26 | C27 | C25 | 119.1° | 119.9° |
| O26 | C26 | C27 | HC26 | 121.5° | 120.0° |
| O26 | C26 | C25 | HC26 | 123.3° | 119.9° |
| O26 | C26 | C25 | C24 | 54.9° | 57.6° |
| O26 | C26 | C27 | N4 | 65.6° | 65.0° |
| O26 | C26 | C25 | O25 | 176.1° | 177.5° |
| C26 | O26 | C22 | HC22 | 178.9° | 178.8° |
| O26 | C26 | C25 | HC25 | 63.4° | 62.3° |
| O26 | C26 | C27 | H3 | 56.3° | 55.0° |
| O26 | C26 | C27 | H4 | 172.6° | 175.0° |
| C27 | C26 | C25 | HC26 | 119.7° | 120.1° |
| C27 | C26 | C25 | C24 | 172.0° | 177.6° |
| C26 | C27 | N4 | H3 | 121.8° | 120.1° |
| C26 | C27 | N4 | H4 | 121.8° | 119.9° |
| C27 | C26 | C25 | O25 | 66.9° | 62.5° |
| C26 | C27 | N4 | C28 | 177.7° | 125.0° |
| C26 | C27 | N4 | N5 | 1.5° | 55.3° |
| C27 | C26 | C25 | HC25 | 53.6° | 57.7° |
| C26 | C27 | H3 | H4 | 113.9° | 120.0° |
| C26 | C25 | C24 | C23 | 52.7° | 57.0° |
| C26 | C25 | C24 | O25 | 121.5° | 120.0° |
| C26 | C25 | C24 | HC25 | 118.3° | 119.9° |
| C26 | C25 | C24 | O24 | 174.2° | 176.8° |
| C25 | C26 | C27 | N4 | 53.5° | 175.0° |
| C26 | C25 | O25 | HC25 | 119.6° | 120.1° |
| C26 | C25 | C24 | HC24 | 65.9° | 62.9° |
| C26 | C25 | O25 | HO25 | 180.0° | 179.7° |
| C25 | C26 | C27 | H3 | 175.3° | 64.9° |
| C25 | C26 | C27 | H4 | 68.4° | 55.1° |
| C23 | C24 | C25 | O24 | 121.5° | 119.8° |
| C23 | C24 | C25 | HC24 | 118.6° | 119.9° |
| C23 | C24 | O24 | HC24 | 119.0° | 120.2° |
| C23 | C24 | C25 | O25 | 174.2° | 177.0° |
| C24 | C23 | C22 | HC22 | 175.2° | 177.6° |
| C24 | C23 | O23 | HO23 | 57.8° | 179.7° |
| C23 | C24 | O24 | HO24 | 180.0° | 60.1° |
| C23 | C24 | C25 | HC25 | 65.6° | 62.9° |
| C25 | C24 | O24 | HC24 | 119.0° | 120.2° |
| C24 | C25 | O25 | HC25 | 119.4° | 120.1° |
| C25 | C24 | C23 | HC23 | 64.7° | 62.9° |
| C25 | C24 | O24 | HO24 | 58.0° | 179.6° |
| C24 | C25 | O25 | HO25 | 58.9° | 60.0° |
| C24 | C25 | C26 | HC26 | 68.4° | 62.4° |
| O24 | C24 | C25 | O25 | 64.3° | 63.2° |
| O24 | C24 | C23 | HC23 | 56.8° | 56.9° |
| O24 | C24 | C25 | HC25 | 55.9° | 56.9° |
| C27 | N4 | C28 | N5 | 179.3° | 179.7° |
| C27 | N4 | C28 | C29 | 179.3° | 179.7° |
| C27 | N4 | N5 | N6 | 178.2° | 179.8° |
| N4 | C27 | C26 | HC26 | 172.9° | 55.0° |
| N4 | C27 | H3 | H4 | 114.0° | 120.0° |
| C27 | N4 | C28 | HC28 | 0.7° | 0.3° |
| O25 | C25 | C24 | HC24 | 55.5° | 57.1° |
| O25 | C25 | C26 | HC26 | 52.8° | 57.6° |
| N4 | C28 | C29 | HC28 | 180.0° | 180.0° |
| C28 | N4 | N5 | N6 | 2.6° | 0.0° |
| N4 | C28 | C29 | N6 | 0.3° | 0.0° |
| N4 | C28 | C29 | C30 | 173.6° | 180.0° |
| C28 | N4 | C27 | H3 | 55.8° | 115.0° |
| C28 | N4 | C27 | H4 | 60.5° | 5.0° |
| N5 | N4 | C28 | C29 | 1.4° | 0.0° |
| N4 | N5 | N6 | C29 | 2.7° | 0.0° |
| N5 | N4 | C27 | H3 | 123.3° | 64.7° |
| N5 | N4 | C27 | H4 | 120.4° | 175.3° |
| N5 | N4 | C28 | HC28 | 178.6° | 180.0° |
| C28 | C29 | N6 | N5 | 1.9° | 0.0° |
| C28 | C29 | N6 | C30 | 174.7° | 180.0° |
| C28 | C29 | C30 | S3 | 174.1° | 90.0° |
| C28 | C29 | C30 | H30B | 53.5° | 30.0° |
| C28 | C29 | C30 | H30A | 65.4° | 150.0° |
| N5 | N6 | C29 | C30 | 172.8° | 179.9° |
| N6 | C29 | C30 | S3 | 0.8° | 90.0° |
| N6 | C29 | C28 | HC28 | 179.7° | 180.0° |
| N6 | C29 | C30 | H30B | 119.8° | 150.0° |
| N6 | C29 | C30 | H30A | 121.3° | 30.0° |
| C29 | C30 | S3 | H30B | 120.5° | 120.0° |
| C29 | C30 | S3 | H30A | 120.5° | 119.9° |
| C29 | C30 | S3 | C31 | 155.6° | 180.0° |
| C30 | C29 | C28 | HC28 | 6.4° | 0.0° |
| C29 | C30 | H30B | H30A | 118.4° | 120.0° |
| C30 | S3 | C31 | C32 | 178.9° | 180.0° |
| S3 | C30 | H30B | H30A | 118.4° | 120.0° |
| C30 | S3 | C31 | H31A | 57.9° | 60.0° |
| C30 | S3 | C31 | H31B | 60.0° | 60.0° |
| S3 | C31 | C32 | H31A | 121.1° | 120.0° |
| S3 | C31 | C32 | H31B | 121.0° | 120.0° |
| S3 | C31 | C32 | C33 | 9.2° | 175.0° |
| S3 | C31 | C32 | O32 | 130.4° | 65.1° |
| C31 | S3 | C30 | H30B | 35.0° | 60.0° |
| C31 | S3 | C30 | H30A | 83.9° | 60.0° |
| S3 | C31 | H31A | H31B | 116.7° | 120.0° |
| S3 | C31 | C32 | HC32 | 113.3° | 55.0° |
| C31 | C32 | C33 | O32 | 117.9° | 120.0° |
| C31 | C32 | C33 | HC32 | 122.5° | 120.0° |
| C31 | C32 | O32 | HC32 | 115.6° | 120.1° |
| C31 | C32 | C33 | O33 | 67.7° | 62.5° |
| C31 | C32 | C33 | C34 | 171.8° | 177.6° |
| C31 | C32 | O32 | C36 | 173.8° | 178.9° |
| C32 | C31 | H31A | H31B | 116.7° | 120.0° |
| C31 | C32 | C33 | HC33 | 52.4° | 57.7° |
| C33 | C32 | O32 | HC32 | 118.8° | 120.0° |
| C32 | C33 | O33 | C34 | 121.1° | 119.7° |
| C32 | C33 | O33 | HC33 | 119.2° | 120.2° |
| C32 | C33 | C34 | HC33 | 119.4° | 119.9° |
| C33 | C32 | O32 | C36 | 60.6° | 61.2° |
| C32 | C33 | C34 | O34 | 173.5° | 176.8° |
| C32 | C33 | C34 | C35 | 52.0° | 57.0° |
| C33 | C32 | C31 | H31A | 130.2° | 65.0° |
| C33 | C32 | C31 | H31B | 111.9° | 55.0° |
| C32 | C33 | O33 | HO33 | 180.0° | 180.0° |
| C32 | C33 | C34 | HC34 | 66.8° | 63.0° |
| O32 | C32 | C33 | O33 | 174.3° | 177.5° |
| O32 | C32 | C33 | C34 | 53.9° | 57.6° |
| C32 | O32 | C36 | S4 | 174.3° | 178.9° |
| C32 | O32 | C36 | C35 | 62.4° | 61.2° |
| O32 | C32 | C31 | H31A | 108.5° | 54.9° |
| O32 | C32 | C31 | H31B | 9.4° | 174.9° |
| O32 | C32 | C33 | HC33 | 65.6° | 62.3° |
| C32 | O32 | C36 | HC36 | 58.3° | 58.8° |
| O33 | C33 | C34 | HC33 | 120.5° | 120.2° |
| O33 | C33 | C34 | O34 | 66.4° | 63.2° |
| O33 | C33 | C34 | C35 | 172.0° | 176.9° |
| O33 | C33 | C32 | HC32 | 54.8° | 57.5° |
| O33 | C33 | C34 | HC34 | 53.2° | 57.0° |
| C33 | C34 | C35 | C36 | 53.0° | 57.0° |
| C33 | C34 | O34 | C35 | 122.4° | 119.5° |
| C33 | C34 | O34 | HC34 | 118.9° | 120.2° |
| C33 | C34 | C35 | HC34 | 118.8° | 119.9° |
| C33 | C34 | C35 | O35 | 175.1° | 176.9° |
| C34 | C33 | C32 | HC32 | 65.7° | 62.4° |
| C34 | C33 | O33 | HO33 | 58.9° | 60.3° |
| C33 | C34 | O34 | HO34 | 180.0° | 180.0° |
| C33 | C34 | C35 | HC35 | 65.2° | 63.0° |
| O32 | C36 | S4 | C35 | 121.9° | 119.9° |
| O32 | C36 | S4 | HC36 | 119.0° | 120.0° |
| O32 | C36 | C35 | HC36 | 121.6° | 120.0° |
| O32 | C36 | C35 | C34 | 57.1° | 57.7° |
| O32 | C36 | S4 | C37 | 165.0° | 65.0° |
| O32 | C36 | C35 | O35 | 178.0° | 177.6° |
| C36 | O32 | C32 | HC32 | 58.2° | 58.8° |
| O32 | C36 | C35 | HC35 | 61.1° | 62.3° |
| S4 | C36 | C35 | HC36 | 117.3° | 120.1° |
| S4 | C36 | C35 | C34 | 178.2° | 177.6° |
| S4 | C36 | C35 | O35 | 60.9° | 62.5° |
| C36 | S4 | C37 | C38 | 137.8° | 175.0° |
| C36 | S4 | C37 | O41 | 98.7° | 65.1° |
| S4 | C36 | C35 | HC35 | 60.0° | 57.6° |
| C36 | S4 | C37 | HC37 | 19.8° | 55.0° |
| C36 | C35 | C34 | O34 | 174.7° | 176.8° |
| C36 | C35 | C34 | O35 | 122.0° | 119.9° |
| C36 | C35 | C34 | HC35 | 118.2° | 120.0° |
| C35 | C36 | S4 | C37 | 73.2° | 175.1° |
| C36 | C35 | O35 | HC35 | 120.0° | 120.2° |
| C36 | C35 | C34 | HC34 | 65.7° | 62.9° |
| C36 | C35 | O35 | HO35 | 180.0° | 60.3° |
| O34 | C34 | C35 | HC34 | 119.6° | 120.3° |
| O34 | C34 | C35 | O35 | 63.3° | 63.2° |
| O34 | C34 | C33 | HC33 | 54.1° | 56.9° |
| O34 | C34 | C35 | HC35 | 56.5° | 56.8° |
| C34 | C35 | O35 | HC35 | 119.0° | 120.1° |
| C35 | C34 | C33 | HC33 | 67.5° | 62.9° |
| C35 | C34 | O34 | HO34 | 57.6° | 60.5° |
| C34 | C35 | O35 | HO35 | 58.9° | 180.0° |
| C34 | C35 | C36 | HC36 | 64.5° | 62.3° |
| S4 | C37 | C38 | O38 | 56.7° | 62.6° |
| S4 | C37 | C38 | O41 | 123.2° | 119.9° |
| S4 | C37 | C38 | HC37 | 116.3° | 120.1° |
| S4 | C37 | O41 | HC37 | 115.8° | 120.0° |
| S4 | C37 | C38 | C39 | 177.3° | 177.6° |
| S4 | C37 | O41 | C41 | 174.3° | 178.9° |
| C37 | S4 | C36 | HC36 | 46.0° | 55.0° |
| S4 | C37 | C38 | HC38 | 64.2° | 57.7° |
| O35 | C35 | C34 | HC34 | 56.3° | 57.0° |
| O35 | C35 | C36 | HC36 | 56.4° | 57.6° |
| O38 | C38 | C37 | C39 | 120.6° | 119.8° |
| O38 | C38 | C37 | HC38 | 120.8° | 120.2° |
| O38 | C38 | C37 | O41 | 179.9° | 177.5° |
| O38 | C38 | C39 | HC38 | 120.9° | 120.2° |
| O38 | C38 | C39 | O39 | 60.7° | 63.3° |
| O38 | C38 | C39 | C40 | 175.9° | 176.9° |
| O38 | C38 | C37 | HC37 | 59.6° | 57.5° |
| O38 | C38 | C39 | HC39 | 58.1° | 56.9° |
| C38 | C37 | O41 | HC37 | 119.6° | 120.0° |
| C37 | C38 | C39 | HC38 | 118.5° | 120.0° |
| C38 | C37 | O41 | C41 | 61.1° | 61.2° |
| C37 | C38 | C39 | O39 | 178.7° | 176.8° |
| C37 | C38 | C39 | C40 | 55.3° | 57.0° |
| C37 | C38 | O38 | HO38 | 180.0° | 60.0° |
| C37 | C38 | C39 | HC39 | 62.5° | 63.0° |
| O41 | C37 | C38 | C39 | 59.5° | 57.6° |
| C37 | O41 | C41 | C40 | 57.5° | 61.2° |
| C37 | O41 | C41 | C42 | 166.6° | 178.8° |
| O41 | C37 | C38 | HC38 | 59.1° | 62.3° |
| C37 | O41 | C41 | HC41 | 54.6° | 58.8° |
| C38 | C39 | O39 | C40 | 123.2° | 119.6° |
| C38 | C39 | O39 | HC39 | 118.0° | 120.2° |
| C38 | C39 | C40 | HC39 | 117.8° | 120.0° |
| C38 | C39 | C40 | C41 | 51.2° | 57.0° |
| C38 | C39 | C40 | O40 | 72.1° | 62.9° |
| C39 | C38 | C37 | HC37 | 61.0° | 62.4° |
| C39 | C38 | O38 | HO38 | 60.0° | 179.7° |
| C38 | C39 | O39 | HO39 | 180.0° | 60.0° |
| C38 | C39 | C40 | HC40 | 168.7° | 177.0° |
| O41 | C41 | C40 | C39 | 51.5° | 57.6° |
| O41 | C41 | C40 | C42 | 133.5° | 119.9° |
| O41 | C41 | C40 | HC41 | 112.7° | 120.0° |
| O41 | C41 | C42 | HC41 | 112.6° | 120.0° |
| O41 | C41 | C40 | O40 | 70.8° | 62.2° |
| O41 | C41 | C42 | O42 | 104.7° | 65.1° |
| C41 | O41 | C37 | HC37 | 58.5° | 58.8° |
| O41 | C41 | C40 | HC40 | 169.0° | 177.6° |
| O41 | C41 | C42 | H42A | 15.9° | 174.9° |
| O41 | C41 | C42 | H42B | 134.7° | 55.0° |
| O39 | C39 | C40 | HC39 | 119.6° | 120.2° |
| O39 | C39 | C40 | C41 | 173.8° | 176.8° |
| O39 | C39 | C40 | O40 | 50.5° | 56.9° |
| O39 | C39 | C38 | HC38 | 60.2° | 56.9° |
| O39 | C39 | C40 | HC40 | 68.7° | 63.1° |
| C39 | C40 | C41 | O40 | 122.3° | 119.9° |
| C39 | C40 | C41 | HC40 | 117.5° | 119.9° |
| C39 | C40 | C41 | C42 | 175.0° | 177.6° |
| C39 | C40 | O40 | HC40 | 118.4° | 120.1° |
| C40 | C39 | C38 | HC38 | 63.2° | 63.0° |
| C40 | C39 | O39 | HO39 | 56.8° | 179.6° |
| C39 | C40 | O40 | HO40 | 180.0° | 60.0° |
| C39 | C40 | C41 | HC41 | 61.2° | 62.4° |
| C40 | C41 | C42 | HC41 | 113.8° | 120.1° |
| C41 | C40 | O40 | HC40 | 119.4° | 120.3° |
| C40 | C41 | C42 | O42 | 28.9° | 175.0° |
| C41 | C40 | C39 | HC39 | 66.6° | 63.0° |
| C41 | C40 | O40 | HO40 | 57.8° | 179.7° |
| C40 | C41 | C42 | H42A | 149.5° | 55.0° |
| C40 | C41 | C42 | H42B | 91.7° | 65.0° |
| C42 | C41 | C40 | O40 | 62.7° | 57.7° |
| C41 | C42 | O42 | H42A | 120.6° | 120.0° |
| C41 | C42 | O42 | H42B | 120.6° | 120.1° |
| C42 | C41 | C40 | HC40 | 57.5° | 62.5° |
| C41 | C42 | H42A | H42B | 118.2° | 120.0° |
| C41 | C42 | O42 | HO42 | 180.0° | 180.0° |
| O40 | C40 | C39 | HC39 | 170.1° | 177.1° |
| O40 | C40 | C41 | HC41 | 176.5° | 177.8° |
| O42 | C42 | C41 | HC41 | 142.7° | 54.9° |
| O42 | C42 | H42A | H42B | 118.1° | 120.0° |
| HC1 | C1 | C2 | HC2 | 173.7° | 177.7° |
| HC2 | C2 | O2 | HO2 | 60.9° | 60.2° |
| HC2 | C2 | C3 | HC3 | 176.0° | 177.1° |
| HC3 | C3 | O3 | HO3 | 61.0° | 60.2° |
| HC3 | C3 | C4 | HC4 | 54.1° | 56.9° |
| HC4 | C4 | O4 | HO4 | 60.6° | 60.2° |
| HC4 | C4 | C5 | HC5 | 57.9° | 57.5° |
| HC5 | C5 | C6 | HC6B | 160.8° | 65.0° |
| HC5 | C5 | C6 | HC6A | 79.6° | 174.9° |
| HC6B | C6 | O6 | HO6 | 59.8° | 60.0° |
| HC6A | C6 | O6 | HO6 | 59.8° | 60.0° |
| HC7 | C7 | C8 | HC8 | 179.1° | 177.7° |
| HC8 | C8 | O8 | HO8 | 59.9° | 60.1° |
| HC8 | C8 | C9 | HC9 | 179.6° | 177.3° |
| HC9 | C9 | O9 | HO9 | 62.2° | 59.8° |
| HC9 | C9 | C10 | HC10 | 174.3° | 177.2° |
| HC10 | C10 | O10 | HO10 | 61.0° | 60.2° |
| HC10 | C10 | C11 | HC11 | 166.4° | 177.7° |
| HC11 | C11 | C12 | H12A | 173.7° | 175.0° |
| HC11 | C11 | C12 | H12B | 56.0° | 65.0° |
| H1 | C16 | C17 | HC17 | 69.4° | 175.1° |
| H2 | C16 | C17 | HC17 | 172.5° | 65.0° |
| HC17 | C17 | C18 | HC18 | 171.4° | 177.6° |
| HC18 | C18 | O18 | HO18 | 59.9° | 59.9° |
| HC18 | C18 | C19 | HC19 | 176.9° | 177.2° |
| HC19 | C19 | O19 | HO19 | 61.7° | 59.8° |
| HC19 | C19 | C20 | HC20 | 177.8° | 177.2° |
| HC20 | C20 | O20 | HO20 | 61.0° | 59.8° |
| HC20 | C20 | C21 | HC21 | 57.6° | 57.7° |
| HC22 | C22 | C23 | HC23 | 57.2° | 57.6° |
| HC23 | C23 | O23 | HO23 | 61.2° | 60.1° |
| HC23 | C23 | C24 | HC24 | 176.6° | 177.2° |
| HC24 | C24 | O24 | HO24 | 61.0° | 60.2° |
| HC24 | C24 | C25 | HC25 | 175.8° | 177.2° |
| HC25 | C25 | O25 | HO25 | 60.4° | 60.1° |
| HC25 | C25 | C26 | HC26 | 173.3° | 177.8° |
| HC26 | C26 | C27 | H3 | 65.2° | 175.1° |
| HC26 | C26 | C27 | H4 | 51.1° | 65.0° |
| H31A | C31 | C32 | HC32 | 7.8° | 175.0° |
| H31B | C31 | C32 | HC32 | 125.7° | 65.0° |
| HC32 | C32 | C33 | HC33 | 174.9° | 177.7° |
| HC33 | C33 | O33 | HO33 | 60.8° | 59.9° |
| HC33 | C33 | C34 | HC34 | 173.8° | 177.2° |
| HC34 | C34 | O34 | HO34 | 61.2° | 59.8° |
| HC34 | C34 | C35 | HC35 | 176.1° | 177.1° |
| HC35 | C35 | O35 | HO35 | 60.0° | 59.9° |
| HC35 | C35 | C36 | HC36 | 177.3° | 177.7° |
| HC37 | C37 | C38 | HC38 | 179.6° | 177.7° |
| HC38 | C38 | O38 | HO38 | 60.0° | 60.2° |
| HC38 | C38 | C39 | HC39 | 179.0° | 177.1° |
| HC39 | C39 | O39 | HO39 | 62.0° | 60.2° |
| HC39 | C39 | C40 | HC40 | 50.9° | 57.0° |
| HC40 | C40 | O40 | HO40 | 61.6° | 60.0° |
| HC40 | C40 | C41 | HC41 | 56.3° | 57.6° |
| HC41 | C41 | C42 | H42A | 96.7° | 65.1° |
| HC41 | C41 | C42 | H42B | 22.1° | 175.0° |
| H42A | C42 | O42 | HO42 | 59.4° | 60.0° |
| H42B | C42 | O42 | HO42 | 59.4° | 59.9° |
