QWG
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 | 1.52Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| O8 | C8 | sing | 1.43Å | 1.42Å | |
| O6 | C6 | sing | 1.43Å | 1.43Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| N3 | N2 | doub | 1.29Å | 1.31Å | Aromatic |
| N3 | C14 | sing | 1.34Å | 1.36Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.49Å | |
| C13 | S12 | sing | 1.81Å | 1.82Å | |
| C11 | O11 | sing | 1.43Å | 1.45Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| N2 | N1 | sing | 1.29Å | 1.35Å | Aromatic |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C14 | C15 | doub | 1.35Å | 1.37Å | Aromatic |
| C7 | O11 | sing | 1.43Å | 1.42Å | |
| C7 | S1 | sing | 1.81Å | 1.81Å | |
| C12 | S12 | sing | 1.81Å | 1.81Å | |
| O5 | C5 | sing | 1.43Å | 1.44Å | |
| O5 | C1 | sing | 1.43Å | 1.42Å | |
| N1 | C15 | sing | 1.35Å | 1.35Å | Aromatic |
| N1 | C21 | sing | 1.47Å | 1.39Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| S1 | C1 | sing | 1.81Å | 1.81Å | |
| C21 | C20 | sing | 1.53Å | 1.51Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| O4 | C4 | sing | 1.43Å | 1.43Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| O20 | C20 | sing | 1.43Å | 1.43Å | |
| O20 | C16 | sing | 1.43Å | 1.42Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | O2 | sing | 1.43Å | 1.42Å | |
| C3 | O3 | sing | 1.43Å | 1.42Å | |
| C16 | O16 | sing | 1.43Å | 1.40Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C19 | O19 | sing | 1.43Å | 1.42Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C22 | O16 | sing | 1.43Å | 1.42Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | O17 | sing | 1.43Å | 1.43Å | |
| C18 | O18 | sing | 1.43Å | 1.42Å | |
| C19 | HC19 | sing | 1.09Å | 1.10Å | |
| C18 | HC18 | sing | 1.09Å | 1.10Å | |
| C20 | HC20 | sing | 1.09Å | 1.10Å | |
| C16 | HC16 | sing | 1.09Å | 1.10Å | |
| C17 | HC17 | sing | 1.09Å | 1.10Å | |
| C22 | H22C | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C22 | H22B | sing | 1.09Å | 1.10Å | |
| C4 | HC4 | sing | 1.09Å | 1.10Å | |
| C3 | HC3 | sing | 1.09Å | 1.10Å | |
| C5 | HC5 | sing | 1.09Å | 1.10Å | |
| C1 | HC1 | sing | 1.09Å | 1.10Å | |
| C2 | HC2 | sing | 1.09Å | 1.10Å | |
| C6 | HC6B | sing | 1.09Å | 1.10Å | |
| C6 | HC6A | sing | 1.09Å | 1.10Å | |
| C10 | HC10 | sing | 1.09Å | 1.10Å | |
| C9 | HC9 | sing | 1.09Å | 1.10Å | |
| C11 | HC11 | sing | 1.09Å | 1.10Å | |
| C7 | HC7 | sing | 1.09Å | 1.10Å | |
| C8 | HC8 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C15 | HC15 | sing | 1.08Å | 1.08Å | |
| C21 | H1 | sing | 1.09Å | 1.10Å | |
| C21 | H2 | sing | 1.09Å | 1.10Å | |
| O17 | HO17 | sing | 0.97Å | 0.95Å | |
| O18 | HO18 | sing | 0.97Å | 0.95Å | |
| O19 | HO19 | sing | 0.97Å | 0.95Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| O10 | HO10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O9 | C9 | C10 | 110.3° | 109.5° |
| O9 | C9 | C8 | 109.9° | 109.5° |
| O9 | C9 | HC9 | 110.0° | 109.6° |
| C9 | O9 | HO9 | 109.5° | 114.0° |
| O10 | C10 | C9 | 108.8° | 109.5° |
| O10 | C10 | C11 | 111.1° | 109.6° |
| O10 | C10 | HC10 | 109.2° | 109.5° |
| C10 | O10 | HO10 | 109.5° | 114.0° |
| C10 | C9 | C8 | 109.0° | 109.0° |
| C9 | C10 | C11 | 111.9° | 109.2° |
| C9 | C10 | HC10 | 108.0° | 109.5° |
| C10 | C9 | HC9 | 108.8° | 109.6° |
| C9 | C8 | O8 | 111.4° | 109.5° |
| C9 | C8 | C7 | 107.2° | 109.1° |
| C8 | C9 | HC9 | 108.8° | 109.5° |
| C9 | C8 | HC8 | 108.2° | 109.5° |
| C10 | C11 | O11 | 113.0° | 109.4° |
| C10 | C11 | C12 | 113.1° | 109.5° |
| C11 | C10 | HC10 | 107.8° | 109.5° |
| C10 | C11 | HC11 | 108.9° | 109.4° |
| O8 | C8 | C7 | 112.3° | 109.5° |
| O8 | C8 | HC8 | 109.5° | 109.6° |
| C8 | O8 | HO8 | 109.5° | 114.0° |
| O6 | C6 | C5 | 113.0° | 109.5° |
| O6 | C6 | HC6B | 108.6° | 109.5° |
| O6 | C6 | HC6A | 108.6° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.1° |
| C8 | C7 | O11 | 109.9° | 109.4° |
| C8 | C7 | S1 | 111.1° | 109.5° |
| C8 | C7 | HC7 | 109.5° | 109.5° |
| C7 | C8 | HC8 | 108.1° | 109.5° |
| N2 | N3 | C14 | 109.5° | 108.9° |
| N3 | N2 | N1 | 106.6° | 110.2° |
| N3 | C14 | C13 | 121.2° | 126.8° |
| N3 | C14 | C15 | 108.1° | 106.5° |
| C14 | C13 | S12 | 113.8° | 109.5° |
| C13 | C14 | C15 | 130.7° | 126.7° |
| C14 | C13 | H13A | 108.4° | 109.5° |
| C14 | C13 | H13B | 108.4° | 109.4° |
| C13 | S12 | C12 | 103.2° | 103.0° |
| S12 | C13 | H13A | 108.4° | 109.4° |
| S12 | C13 | H13B | 108.3° | 109.5° |
| O11 | C11 | C12 | 102.3° | 109.5° |
| C11 | O11 | C7 | 117.9° | 114.1° |
| O11 | C11 | HC11 | 110.2° | 109.5° |
| C11 | C12 | S12 | 121.2° | 109.5° |
| C12 | C11 | HC11 | 109.1° | 109.5° |
| C11 | C12 | H12A | 106.4° | 109.5° |
| C11 | C12 | H12B | 106.5° | 109.5° |
| N2 | N1 | C15 | 110.7° | 108.3° |
| N2 | N1 | C21 | 111.9° | 125.9° |
| C6 | C5 | O5 | 107.3° | 109.5° |
| C6 | C5 | C4 | 113.9° | 109.4° |
| C6 | C5 | HC5 | 108.4° | 109.5° |
| C5 | C6 | HC6B | 108.6° | 109.5° |
| C5 | C6 | HC6A | 108.6° | 109.5° |
| C14 | C15 | N1 | 105.0° | 106.2° |
| C14 | C15 | HC15 | 127.5° | 126.9° |
| O11 | C7 | S1 | 108.9° | 109.5° |
| O11 | C7 | HC7 | 111.0° | 109.5° |
| C7 | S1 | C1 | 107.1° | 103.0° |
| S1 | C7 | HC7 | 106.4° | 109.5° |
| S12 | C12 | H12A | 106.5° | 109.4° |
| S12 | C12 | H12B | 106.5° | 109.5° |
| C5 | O5 | C1 | 112.9° | 114.1° |
| O5 | C5 | C4 | 109.7° | 109.5° |
| O5 | C5 | HC5 | 109.4° | 109.5° |
| O5 | C1 | S1 | 109.3° | 109.5° |
| O5 | C1 | C2 | 110.6° | 109.4° |
| O5 | C1 | HC1 | 110.9° | 109.5° |
| C15 | N1 | C21 | 137.4° | 125.9° |
| N1 | C15 | HC15 | 127.5° | 126.9° |
| N1 | C21 | C20 | 133.4° | 109.4° |
| N1 | C21 | H1 | 103.2° | 109.5° |
| N1 | C21 | H2 | 103.2° | 109.5° |
| C5 | C4 | O4 | 111.2° | 109.6° |
| C5 | C4 | C3 | 109.4° | 109.1° |
| C5 | C4 | HC4 | 108.0° | 109.6° |
| C4 | C5 | HC5 | 108.2° | 109.5° |
| S1 | C1 | C2 | 110.3° | 109.5° |
| S1 | C1 | HC1 | 106.3° | 109.5° |
| C21 | C20 | O20 | 99.3° | 109.5° |
| C21 | C20 | C19 | 125.0° | 109.5° |
| C21 | C20 | HC20 | 106.7° | 109.5° |
| C20 | C21 | H1 | 103.2° | 109.5° |
| C20 | C21 | H2 | 103.2° | 109.5° |
| C1 | C2 | C3 | 112.2° | 109.2° |
| C1 | C2 | O2 | 110.3° | 109.5° |
| C2 | C1 | HC1 | 109.3° | 109.5° |
| C1 | C2 | HC2 | 107.3° | 109.5° |
| O4 | C4 | C3 | 110.7° | 109.5° |
| O4 | C4 | HC4 | 109.3° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C3 | C2 | 110.9° | 109.0° |
| C4 | C3 | O3 | 110.3° | 109.5° |
| C3 | C4 | HC4 | 108.1° | 109.5° |
| C4 | C3 | HC3 | 108.3° | 109.6° |
| C20 | O20 | C16 | 114.7° | 114.1° |
| O20 | C20 | C19 | 110.6° | 109.4° |
| O20 | C20 | HC20 | 107.7° | 109.5° |
| O20 | C16 | O16 | 112.5° | 109.5° |
| O20 | C16 | C17 | 110.3° | 109.4° |
| O20 | C16 | HC16 | 108.9° | 109.5° |
| C20 | C19 | O19 | 109.0° | 109.5° |
| C20 | C19 | C18 | 110.0° | 109.2° |
| C20 | C19 | HC19 | 109.1° | 109.6° |
| C19 | C20 | HC20 | 106.5° | 109.5° |
| C3 | C2 | O2 | 110.7° | 109.5° |
| C2 | C3 | O3 | 109.2° | 109.5° |
| C2 | C3 | HC3 | 108.3° | 109.7° |
| C3 | C2 | HC2 | 107.4° | 109.6° |
| O2 | C2 | HC2 | 108.7° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| O3 | C3 | HC3 | 109.8° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| O16 | C16 | C17 | 108.3° | 109.5° |
| C16 | O16 | C22 | 113.5° | 114.0° |
| O16 | C16 | HC16 | 109.2° | 109.5° |
| C16 | C17 | C18 | 110.6° | 109.2° |
| C16 | C17 | O17 | 110.9° | 109.5° |
| C17 | C16 | HC16 | 107.5° | 109.5° |
| C16 | C17 | HC17 | 108.0° | 109.5° |
| O19 | C19 | C18 | 109.0° | 109.6° |
| O19 | C19 | HC19 | 110.5° | 109.5° |
| C19 | O19 | HO19 | 109.5° | 114.0° |
| C19 | C18 | C17 | 111.3° | 109.0° |
| C19 | C18 | O18 | 109.4° | 109.6° |
| C18 | C19 | HC19 | 109.1° | 109.5° |
| C19 | C18 | HC18 | 108.3° | 109.5° |
| O16 | C22 | H22C | 109.5° | 109.4° |
| O16 | C22 | H22A | 109.5° | 109.5° |
| O16 | C22 | H22B | 109.5° | 109.4° |
| C18 | C17 | O17 | 110.0° | 109.5° |
| C17 | C18 | O18 | 109.8° | 109.6° |
| C17 | C18 | HC18 | 108.3° | 109.6° |
| C18 | C17 | HC17 | 108.0° | 109.5° |
| O17 | C17 | HC17 | 109.3° | 109.6° |
| C17 | O17 | HO17 | 109.5° | 114.0° |
| O18 | C18 | HC18 | 109.7° | 109.5° |
| C18 | O18 | HO18 | 109.5° | 114.0° |
| H22C | C22 | H22A | 109.5° | 109.5° |
| H22C | C22 | H22B | 109.4° | 109.4° |
| H22A | C22 | H22B | 109.5° | 109.5° |
| HC6B | C6 | HC6A | 109.5° | 109.4° |
| H12A | C12 | H12B | 109.5° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.5° |
| H1 | C21 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9 | C9 | C10 | O10 | 61.3° | 63.2° |
| O9 | C9 | C10 | C8 | 120.8° | 119.9° |
| O9 | C9 | C10 | HC9 | 120.8° | 120.3° |
| O9 | C9 | C8 | HC9 | 120.5° | 120.3° |
| O9 | C9 | C10 | C11 | 175.5° | 176.8° |
| O9 | C9 | C8 | O8 | 52.5° | 63.3° |
| O9 | C9 | C8 | C7 | 175.7° | 176.9° |
| O9 | C9 | C10 | HC10 | 57.1° | 56.9° |
| O9 | C9 | C8 | HC8 | 68.0° | 57.0° |
| O10 | C10 | C9 | C11 | 123.2° | 120.0° |
| O10 | C10 | C9 | HC10 | 118.4° | 120.1° |
| O10 | C10 | C9 | C8 | 177.9° | 176.9° |
| O10 | C10 | C11 | HC10 | 119.6° | 120.1° |
| O10 | C10 | C11 | O11 | 165.3° | 177.5° |
| O10 | C10 | C11 | C12 | 79.0° | 62.4° |
| O10 | C10 | C9 | HC9 | 59.5° | 57.1° |
| O10 | C10 | C11 | HC11 | 42.5° | 57.6° |
| C10 | C9 | C8 | HC9 | 118.4° | 119.9° |
| C9 | C10 | C11 | HC10 | 118.6° | 119.9° |
| C10 | C9 | C8 | O8 | 173.5° | 176.9° |
| C10 | C9 | C8 | C7 | 63.3° | 57.0° |
| C9 | C10 | C11 | O11 | 43.5° | 57.6° |
| C9 | C10 | C11 | C12 | 159.1° | 177.6° |
| C9 | C10 | C11 | HC11 | 79.3° | 62.4° |
| C10 | C9 | C8 | HC8 | 53.1° | 62.9° |
| C10 | C9 | O9 | HO9 | 180.0° | 180.0° |
| C9 | C10 | O10 | HO10 | 180.0° | 60.3° |
| C8 | C9 | C10 | C11 | 54.7° | 57.0° |
| C9 | C8 | O8 | C7 | 120.2° | 119.7° |
| C9 | C8 | O8 | HC8 | 119.7° | 120.2° |
| C9 | C8 | C7 | HC8 | 116.5° | 119.9° |
| C9 | C8 | C7 | O11 | 61.9° | 57.6° |
| C9 | C8 | C7 | S1 | 177.5° | 177.6° |
| C8 | C9 | C10 | HC10 | 63.7° | 62.9° |
| C9 | C8 | C7 | HC7 | 60.3° | 62.4° |
| C9 | C8 | O8 | HO8 | 180.0° | 180.0° |
| C8 | C9 | O9 | HO9 | 59.8° | 60.4° |
| C10 | C11 | O11 | C12 | 121.9° | 120.0° |
| C10 | C11 | O11 | HC11 | 122.1° | 119.9° |
| C10 | C11 | C12 | HC11 | 121.5° | 120.0° |
| C10 | C11 | O11 | C7 | 44.3° | 61.1° |
| C10 | C11 | C12 | S12 | 29.6° | 175.0° |
| C11 | C10 | C9 | HC9 | 63.7° | 62.9° |
| C10 | C11 | C12 | H12A | 151.2° | 55.0° |
| C10 | C11 | C12 | H12B | 92.0° | 65.0° |
| C11 | C10 | O10 | HO10 | 56.4° | 180.0° |
| O8 | C8 | C7 | HC8 | 120.9° | 120.2° |
| O8 | C8 | C7 | O11 | 175.4° | 177.5° |
| O8 | C8 | C7 | S1 | 54.8° | 62.5° |
| O8 | C8 | C9 | HC9 | 68.0° | 57.0° |
| O8 | C8 | C7 | HC7 | 62.4° | 57.5° |
| O6 | C6 | C5 | HC6B | 120.5° | 120.0° |
| O6 | C6 | C5 | HC6A | 120.5° | 120.0° |
| O6 | C6 | C5 | O5 | 80.9° | 65.0° |
| O6 | C6 | C5 | C4 | 157.5° | 175.0° |
| O6 | C6 | C5 | HC5 | 37.1° | 55.0° |
| O6 | C6 | HC6B | HC6A | 118.4° | 120.0° |
| C8 | C7 | O11 | C11 | 53.9° | 61.2° |
| C8 | C7 | O11 | S1 | 121.9° | 119.9° |
| C8 | C7 | O11 | HC7 | 121.3° | 120.0° |
| C8 | C7 | S1 | HC7 | 119.1° | 120.1° |
| C8 | C7 | S1 | C1 | 156.0° | 175.1° |
| C7 | C8 | C9 | HC9 | 55.1° | 62.9° |
| C7 | C8 | O8 | HO8 | 59.8° | 60.3° |
| N2 | N3 | C14 | C13 | 179.3° | 180.0° |
| N2 | N3 | C14 | C15 | 0.4° | 0.0° |
| N3 | N2 | N1 | C15 | 0.2° | 0.0° |
| N3 | N2 | N1 | C21 | 179.7° | 180.0° |
| N3 | C14 | C13 | C15 | 179.5° | 180.0° |
| N3 | C14 | C13 | S12 | 163.4° | 89.9° |
| C14 | N3 | N2 | N1 | 0.1° | 0.0° |
| N3 | C14 | C15 | N1 | 0.5° | 0.0° |
| N3 | C14 | C13 | H13A | 75.9° | 150.1° |
| N3 | C14 | C13 | H13B | 42.8° | 30.1° |
| N3 | C14 | C15 | HC15 | 179.6° | 180.0° |
| C14 | C13 | S12 | H13A | 120.7° | 120.0° |
| C14 | C13 | S12 | H13B | 120.6° | 120.0° |
| C14 | C13 | S12 | C12 | 146.3° | 180.0° |
| C13 | C14 | C15 | N1 | 179.1° | 180.0° |
| C14 | C13 | H13A | H13B | 118.0° | 120.0° |
| C13 | C14 | C15 | HC15 | 0.9° | 0.0° |
| C13 | S12 | C12 | C11 | 81.0° | 180.0° |
| S12 | C13 | C14 | C15 | 16.1° | 90.0° |
| C13 | S12 | C12 | H12A | 157.4° | 60.0° |
| C13 | S12 | C12 | H12B | 40.6° | 60.0° |
| S12 | C13 | H13A | H13B | 118.0° | 120.0° |
| O11 | C11 | C12 | HC11 | 116.7° | 120.1° |
| C11 | O11 | C7 | S1 | 175.8° | 178.9° |
| O11 | C11 | C12 | S12 | 92.2° | 65.1° |
| O11 | C11 | C10 | HC10 | 75.1° | 62.4° |
| C11 | O11 | C7 | HC7 | 67.4° | 58.8° |
| O11 | C11 | C12 | H12A | 29.4° | 174.9° |
| O11 | C11 | C12 | H12B | 146.1° | 54.9° |
| C12 | C11 | O11 | C7 | 166.3° | 178.8° |
| C11 | C12 | S12 | H12A | 121.6° | 120.0° |
| C11 | C12 | S12 | H12B | 121.6° | 120.0° |
| C12 | C11 | C10 | HC10 | 40.6° | 57.7° |
| C11 | C12 | H12A | H12B | 114.7° | 120.0° |
| N2 | N1 | C15 | C14 | 0.4° | 0.0° |
| N2 | N1 | C15 | C21 | 179.9° | 180.0° |
| N2 | N1 | C21 | C20 | 178.8° | 55.0° |
| N2 | N1 | C15 | HC15 | 179.6° | 179.9° |
| N2 | N1 | C21 | H1 | 58.2° | 65.0° |
| N2 | N1 | C21 | H2 | 55.8° | 174.9° |
| C6 | C5 | O5 | C4 | 124.1° | 120.0° |
| C6 | C5 | O5 | HC5 | 117.4° | 120.0° |
| C6 | C5 | O5 | C1 | 171.9° | 178.9° |
| C6 | C5 | C4 | HC5 | 120.5° | 120.0° |
| C6 | C5 | C4 | O4 | 56.4° | 57.7° |
| C6 | C5 | C4 | C3 | 179.1° | 177.6° |
| C6 | C5 | C4 | HC4 | 63.5° | 62.5° |
| C5 | C6 | HC6B | HC6A | 118.4° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| C14 | C15 | N1 | HC15 | 180.0° | 180.0° |
| C14 | C15 | N1 | C21 | 179.5° | 180.0° |
| C15 | C14 | C13 | H13A | 104.6° | 30.0° |
| C15 | C14 | C13 | H13B | 136.7° | 149.9° |
| O11 | C7 | S1 | HC7 | 119.7° | 120.0° |
| O11 | C7 | S1 | C1 | 82.9° | 65.0° |
| C7 | O11 | C11 | HC11 | 77.7° | 58.8° |
| O11 | C7 | C8 | HC8 | 54.6° | 62.3° |
| C7 | S1 | C1 | O5 | 78.4° | 65.0° |
| C7 | S1 | C1 | C2 | 159.7° | 175.0° |
| C7 | S1 | C1 | HC1 | 41.3° | 55.0° |
| S1 | C7 | C8 | HC8 | 66.0° | 57.7° |
| S12 | C12 | C11 | HC11 | 151.1° | 55.0° |
| S12 | C12 | H12A | H12B | 114.7° | 120.0° |
| C12 | S12 | C13 | H13A | 93.0° | 60.0° |
| C12 | S12 | C13 | H13B | 25.7° | 60.0° |
| O5 | C5 | C4 | HC5 | 119.3° | 120.0° |
| C5 | O5 | C1 | S1 | 178.8° | 178.9° |
| C5 | O5 | C1 | C2 | 59.5° | 61.1° |
| O5 | C5 | C4 | O4 | 63.8° | 62.3° |
| O5 | C5 | C4 | C3 | 58.9° | 57.6° |
| O5 | C5 | C4 | HC4 | 176.3° | 177.5° |
| C5 | O5 | C1 | HC1 | 62.0° | 58.9° |
| O5 | C5 | C6 | HC6B | 39.6° | 174.9° |
| O5 | C5 | C6 | HC6A | 158.6° | 55.0° |
| C1 | O5 | C5 | C4 | 64.0° | 61.2° |
| O5 | C1 | S1 | C2 | 121.9° | 120.0° |
| O5 | C1 | S1 | HC1 | 119.7° | 120.0° |
| O5 | C1 | C2 | HC1 | 122.4° | 120.0° |
| O5 | C1 | C2 | C3 | 51.5° | 57.6° |
| O5 | C1 | C2 | O2 | 175.4° | 177.5° |
| C1 | O5 | C5 | HC5 | 54.5° | 58.9° |
| O5 | C1 | C2 | HC2 | 66.3° | 62.3° |
| C15 | N1 | C21 | C20 | 1.3° | 125.0° |
| C15 | N1 | C21 | H1 | 121.7° | 115.0° |
| C15 | N1 | C21 | H2 | 124.3° | 5.0° |
| N1 | C21 | C20 | H1 | 123.0° | 120.0° |
| N1 | C21 | C20 | H2 | 123.0° | 119.9° |
| N1 | C21 | C20 | O20 | 140.1° | 65.1° |
| N1 | C21 | C20 | C19 | 16.8° | 175.0° |
| N1 | C21 | C20 | HC20 | 108.1° | 55.0° |
| C21 | N1 | C15 | HC15 | 0.5° | 0.0° |
| N1 | C21 | H1 | H2 | 109.4° | 120.0° |
| C5 | C4 | O4 | C3 | 121.9° | 119.7° |
| C5 | C4 | O4 | HC4 | 119.2° | 120.3° |
| C5 | C4 | C3 | HC4 | 117.4° | 119.9° |
| C5 | C4 | C3 | C2 | 52.3° | 57.0° |
| C5 | C4 | C3 | O3 | 173.4° | 176.8° |
| C5 | C4 | C3 | HC3 | 66.4° | 63.0° |
| C4 | C5 | C6 | HC6B | 81.9° | 55.0° |
| C4 | C5 | C6 | HC6A | 37.0° | 65.0° |
| C5 | C4 | O4 | HO4 | 180.0° | 179.7° |
| S1 | C1 | C2 | HC1 | 116.5° | 120.0° |
| S1 | C1 | C2 | C3 | 172.6° | 177.6° |
| S1 | C1 | C2 | O2 | 63.4° | 62.5° |
| S1 | C1 | C2 | HC2 | 54.8° | 57.7° |
| C1 | S1 | C7 | HC7 | 36.9° | 55.0° |
| C21 | C20 | O20 | C19 | 133.0° | 119.9° |
| C21 | C20 | O20 | HC20 | 110.9° | 120.1° |
| C21 | C20 | O20 | C16 | 167.1° | 178.9° |
| C21 | C20 | C19 | HC20 | 124.9° | 120.0° |
| C21 | C20 | C19 | O19 | 68.1° | 62.5° |
| C21 | C20 | C19 | C18 | 172.3° | 177.6° |
| C21 | C20 | C19 | HC19 | 52.7° | 57.6° |
| C20 | C21 | H1 | H2 | 109.4° | 120.0° |
| C1 | C2 | C3 | C4 | 49.1° | 57.0° |
| C1 | C2 | C3 | O2 | 123.8° | 119.9° |
| C1 | C2 | C3 | HC2 | 117.7° | 119.9° |
| C1 | C2 | O2 | HC2 | 117.4° | 120.1° |
| C1 | C2 | C3 | O3 | 170.9° | 176.8° |
| C1 | C2 | C3 | HC3 | 69.6° | 62.9° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.0° |
| O4 | C4 | C3 | HC4 | 119.7° | 120.1° |
| O4 | C4 | C3 | C2 | 70.6° | 62.9° |
| O4 | C4 | C3 | O3 | 50.5° | 56.9° |
| O4 | C4 | C3 | HC3 | 170.6° | 177.0° |
| O4 | C4 | C5 | HC5 | 177.0° | 177.7° |
| C4 | C3 | C2 | O3 | 121.8° | 119.8° |
| C4 | C3 | C2 | HC3 | 118.7° | 120.0° |
| C4 | C3 | C2 | O2 | 172.8° | 176.9° |
| C4 | C3 | O3 | HC3 | 119.3° | 120.2° |
| C3 | C4 | C5 | HC5 | 60.4° | 62.4° |
| C4 | C3 | C2 | HC2 | 68.6° | 62.9° |
| C4 | C3 | O3 | HO3 | 180.0° | 180.0° |
| C3 | C4 | O4 | HO4 | 58.1° | 60.0° |
| O20 | C20 | C19 | HC20 | 116.8° | 120.0° |
| C20 | O20 | C16 | O16 | 61.4° | 58.7° |
| C20 | O20 | C16 | C17 | 59.7° | 61.2° |
| O20 | C20 | C19 | O19 | 173.6° | 177.6° |
| O20 | C20 | C19 | C18 | 54.1° | 57.6° |
| O20 | C20 | C19 | HC19 | 65.6° | 62.3° |
| C20 | O20 | C16 | HC16 | 177.5° | 178.8° |
| O20 | C20 | C21 | H1 | 96.9° | 54.9° |
| O20 | C20 | C21 | H2 | 17.1° | 175.0° |
| C16 | O20 | C20 | C19 | 59.9° | 61.2° |
| O20 | C16 | O16 | C17 | 122.2° | 119.9° |
| O20 | C16 | O16 | HC16 | 121.0° | 120.1° |
| O20 | C16 | C17 | HC16 | 118.6° | 120.0° |
| O20 | C16 | O16 | C22 | 61.0° | 70.1° |
| O20 | C16 | C17 | C18 | 54.3° | 57.6° |
| O20 | C16 | C17 | O17 | 176.6° | 177.5° |
| C16 | O20 | C20 | HC20 | 56.2° | 58.8° |
| O20 | C16 | C17 | HC17 | 63.7° | 62.3° |
| C20 | C19 | O19 | C18 | 120.1° | 119.7° |
| C20 | C19 | O19 | HC19 | 119.9° | 120.1° |
| C20 | C19 | C18 | HC19 | 119.7° | 120.0° |
| C20 | C19 | C18 | C17 | 51.8° | 57.0° |
| C20 | C19 | C18 | O18 | 173.2° | 176.9° |
| C20 | C19 | C18 | HC18 | 67.2° | 63.0° |
| C19 | C20 | C21 | H1 | 139.8° | 65.0° |
| C19 | C20 | C21 | H2 | 106.3° | 55.1° |
| C20 | C19 | O19 | HO19 | 180.0° | 179.7° |
| C3 | C2 | O2 | HC2 | 117.8° | 120.2° |
| C2 | C3 | O3 | HC3 | 118.6° | 120.3° |
| C2 | C3 | C4 | HC4 | 169.7° | 176.9° |
| C3 | C2 | C1 | HC1 | 70.9° | 62.4° |
| C3 | C2 | O2 | HO2 | 55.2° | 179.6° |
| C2 | C3 | O3 | HO3 | 57.9° | 60.4° |
| O2 | C2 | C3 | O3 | 65.4° | 63.3° |
| O2 | C2 | C3 | HC3 | 54.1° | 57.0° |
| O2 | C2 | C1 | HC1 | 53.1° | 57.5° |
| O3 | C3 | C4 | HC4 | 69.2° | 63.3° |
| O3 | C3 | C2 | HC2 | 53.2° | 56.9° |
| O16 | C16 | C17 | HC16 | 117.9° | 120.0° |
| O16 | C16 | C17 | C18 | 69.2° | 62.4° |
| O16 | C16 | C17 | O17 | 53.1° | 57.5° |
| O16 | C16 | C17 | HC17 | 172.8° | 177.7° |
| C16 | O16 | C22 | H22C | 180.0° | 180.0° |
| C16 | O16 | C22 | H22A | 60.0° | 60.0° |
| C16 | O16 | C22 | H22B | 60.0° | 60.1° |
| C16 | C17 | C18 | C19 | 52.0° | 57.0° |
| C17 | C16 | O16 | C22 | 176.8° | 170.1° |
| C16 | C17 | C18 | O17 | 122.8° | 119.9° |
| C16 | C17 | C18 | HC17 | 118.0° | 119.9° |
| C16 | C17 | O17 | HC17 | 118.9° | 120.1° |
| C16 | C17 | C18 | O18 | 173.3° | 176.9° |
| C16 | C17 | C18 | HC18 | 67.0° | 62.9° |
| C16 | C17 | O17 | HO17 | 180.0° | 60.0° |
| O19 | C19 | C18 | HC19 | 120.8° | 120.1° |
| O19 | C19 | C18 | C17 | 171.3° | 176.9° |
| O19 | C19 | C18 | O18 | 67.3° | 63.2° |
| O19 | C19 | C18 | HC18 | 52.3° | 57.0° |
| O19 | C19 | C20 | HC20 | 56.8° | 57.6° |
| C19 | C18 | C17 | O18 | 121.3° | 119.9° |
| C19 | C18 | C17 | HC18 | 119.0° | 119.9° |
| C19 | C18 | C17 | O17 | 174.8° | 176.8° |
| C19 | C18 | O18 | HC18 | 118.7° | 120.2° |
| C18 | C19 | C20 | HC20 | 62.7° | 62.4° |
| C19 | C18 | C17 | HC17 | 66.0° | 62.9° |
| C19 | C18 | O18 | HO18 | 180.0° | 180.0° |
| C18 | C19 | O19 | HO19 | 59.8° | 59.9° |
| C22 | O16 | C16 | HC16 | 59.9° | 50.0° |
| O16 | C22 | H22C | H22A | 120.0° | 120.1° |
| O16 | C22 | H22C | H22B | 120.0° | 119.9° |
| O16 | C22 | H22A | H22B | 120.0° | 120.0° |
| C18 | C17 | O17 | HC17 | 118.4° | 120.2° |
| C17 | C18 | O18 | HC18 | 118.9° | 120.2° |
| C17 | C18 | C19 | HC19 | 67.9° | 63.0° |
| C18 | C17 | C16 | HC16 | 172.9° | 177.6° |
| C18 | C17 | O17 | HO17 | 57.4° | 179.7° |
| C17 | C18 | O18 | HO18 | 57.6° | 60.4° |
| O17 | C17 | C18 | O18 | 64.0° | 63.2° |
| O17 | C17 | C18 | HC18 | 55.8° | 56.9° |
| O17 | C17 | C16 | HC16 | 64.8° | 62.5° |
| O18 | C18 | C19 | HC19 | 53.6° | 56.9° |
| O18 | C18 | C17 | HC17 | 55.3° | 57.0° |
| HC19 | C19 | C18 | HC18 | 173.1° | 177.0° |
| HC19 | C19 | C20 | HC20 | 177.6° | 177.7° |
| HC19 | C19 | O19 | HO19 | 60.1° | 60.2° |
| HC18 | C18 | C17 | HC17 | 175.1° | 177.2° |
| HC18 | C18 | O18 | HO18 | 61.3° | 59.8° |
| HC20 | C20 | C21 | H1 | 14.9° | 175.0° |
| HC20 | C20 | C21 | H2 | 128.9° | 64.9° |
| HC16 | C16 | C17 | HC17 | 54.9° | 57.7° |
| HC17 | C17 | O17 | HO17 | 61.1° | 60.1° |
| H22C | C22 | H22A | H22B | 120.0° | 120.0° |
| HC4 | C4 | C3 | HC3 | 51.0° | 56.9° |
| HC4 | C4 | C5 | HC5 | 57.0° | 57.5° |
| HC4 | C4 | O4 | HO4 | 60.8° | 60.1° |
| HC3 | C3 | C2 | HC2 | 172.7° | 177.1° |
| HC3 | C3 | O3 | HO3 | 60.8° | 59.8° |
| HC5 | C5 | C6 | HC6B | 157.6° | 65.0° |
| HC5 | C5 | C6 | HC6A | 83.4° | 175.0° |
| HC1 | C1 | C2 | HC2 | 171.3° | 177.7° |
| HC2 | C2 | O2 | HO2 | 62.6° | 60.2° |
| HC6B | C6 | O6 | HO6 | 59.4° | 59.9° |
| HC6A | C6 | O6 | HO6 | 59.5° | 60.0° |
| HC10 | C10 | C9 | HC9 | 177.8° | 177.2° |
| HC10 | C10 | C11 | HC11 | 162.1° | 177.7° |
| HC10 | C10 | O10 | HO10 | 62.4° | 59.8° |
| HC9 | C9 | C8 | HC8 | 171.5° | 177.2° |
| HC9 | C9 | O9 | HO9 | 60.0° | 59.8° |
| HC11 | C11 | C12 | H12A | 87.3° | 65.0° |
| HC11 | C11 | C12 | H12B | 29.4° | 175.0° |
| HC7 | C7 | C8 | HC8 | 176.8° | 177.7° |
| HC8 | C8 | O8 | HO8 | 60.3° | 59.8° |
