A1EX8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C51 | C52 | doub | 1.39Å | 1.34Å | Aromatic |
| C51 | C50 | sing | 1.38Å | 1.34Å | Aromatic |
| C52 | C53 | sing | 1.40Å | 1.34Å | Aromatic |
| C50 | C49 | doub | 1.39Å | 1.34Å | Aromatic |
| O2 | C2 | sing | 1.43Å | 1.40Å | |
| O4 | C4 | sing | 1.43Å | 1.39Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C53 | C43 | sing | 1.46Å | 1.35Å | |
| C53 | C42 | doub | 1.41Å | 1.34Å | Aromatic |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C14 | O15 | sing | 1.43Å | 1.41Å | |
| O44 | C43 | doub | 1.22Å | 1.21Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | O5 | sing | 1.43Å | 1.43Å | |
| C13 | S09 | sing | 1.81Å | 1.82Å | |
| O15 | C16 | sing | 1.36Å | 1.36Å | |
| C49 | C42 | sing | 1.38Å | 1.34Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C3 | O3 | sing | 1.43Å | 1.40Å | |
| C1 | O5 | sing | 1.43Å | 1.43Å | |
| C1 | S09 | sing | 1.81Å | 1.81Å | |
| C43 | N41 | sing | 1.35Å | 1.61Å | |
| C6 | O6 | sing | 1.43Å | 1.40Å | |
| C42 | C26 | sing | 1.50Å | 1.51Å | |
| C38 | C39 | sing | 1.52Å | 1.52Å | |
| C38 | C31 | sing | 1.50Å | 1.50Å | |
| C16 | C17 | doub | 1.37Å | 1.34Å | Aromatic |
| C16 | C21 | sing | 1.40Å | 1.33Å | Aromatic |
| C39 | C40 | sing | 1.53Å | 1.55Å | |
| C17 | C18 | sing | 1.41Å | 1.35Å | Aromatic |
| C30 | C31 | doub | 1.39Å | 1.34Å | Aromatic |
| C30 | C27 | sing | 1.38Å | 1.34Å | Aromatic |
| N41 | C26 | sing | 1.47Å | 1.46Å | |
| N41 | S45 | sing | 1.66Å | 1.70Å | |
| C26 | C27 | sing | 1.50Å | 1.51Å | |
| C26 | C22 | sing | 1.51Å | 1.53Å | |
| C31 | C32 | sing | 1.39Å | 1.34Å | Aromatic |
| C21 | C20 | doub | 1.36Å | 1.33Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.33Å | Aromatic |
| C48 | S45 | sing | 1.81Å | 1.78Å | |
| C18 | C22 | doub | 1.41Å | 1.37Å | Aromatic |
| C18 | C19 | sing | 1.42Å | 1.35Å | Aromatic |
| C40 | N34 | sing | 1.47Å | 1.47Å | |
| C22 | C23 | sing | 1.36Å | 1.35Å | Aromatic |
| S45 | O47 | doub | 1.42Å | 1.45Å | |
| S45 | O46 | doub | 1.42Å | 1.45Å | |
| C32 | N34 | sing | 1.39Å | 1.27Å | |
| C32 | C33 | doub | 1.39Å | 1.34Å | Aromatic |
| C20 | C19 | sing | 1.41Å | 1.33Å | Aromatic |
| C19 | C25 | doub | 1.40Å | 1.33Å | Aromatic |
| N34 | C35 | sing | 1.47Å | 1.47Å | |
| C28 | C33 | sing | 1.40Å | 1.34Å | Aromatic |
| C28 | O29 | sing | 1.35Å | 1.34Å | |
| C33 | C37 | sing | 1.50Å | 1.50Å | |
| C23 | O29 | sing | 1.36Å | 1.35Å | |
| C23 | C24 | doub | 1.40Å | 1.33Å | Aromatic |
| C25 | C24 | sing | 1.36Å | 1.33Å | Aromatic |
| C35 | C36 | sing | 1.53Å | 1.53Å | |
| C37 | C36 | sing | 1.52Å | 1.52Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C24 | H15 | sing | 1.08Å | 1.08Å | |
| C25 | H16 | sing | 1.08Å | 1.08Å | |
| C30 | H17 | sing | 1.08Å | 1.08Å | |
| C35 | H18 | sing | 1.09Å | 1.10Å | |
| C35 | H19 | sing | 1.09Å | 1.10Å | |
| C36 | H20 | sing | 1.09Å | 1.10Å | |
| C36 | H21 | sing | 1.09Å | 1.10Å | |
| C37 | H22 | sing | 1.09Å | 1.10Å | |
| C37 | H23 | sing | 1.09Å | 1.10Å | |
| C38 | H24 | sing | 1.09Å | 1.10Å | |
| C38 | H25 | sing | 1.09Å | 1.10Å | |
| C39 | H26 | sing | 1.09Å | 1.10Å | |
| C39 | H27 | sing | 1.09Å | 1.10Å | |
| C40 | H28 | sing | 1.09Å | 1.10Å | |
| C40 | H29 | sing | 1.09Å | 1.10Å | |
| C48 | H30 | sing | 1.09Å | 1.10Å | |
| C48 | H31 | sing | 1.09Å | 1.10Å | |
| C48 | H32 | sing | 1.09Å | 1.10Å | |
| C49 | H33 | sing | 1.08Å | 1.08Å | |
| C50 | H34 | sing | 1.08Å | 1.08Å | |
| C51 | H35 | sing | 1.08Å | 1.08Å | |
| C52 | H36 | sing | 1.08Å | 1.08Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C52 | C51 | C50 | 119.9° | 121.9° |
| C51 | C52 | C53 | 119.9° | 116.8° |
| C52 | C51 | H35 | 120.1° | 119.0° |
| C51 | C52 | H36 | 120.0° | 121.6° |
| C51 | C50 | C49 | 120.3° | 121.8° |
| C51 | C50 | H34 | 119.8° | 119.1° |
| C50 | C51 | H35 | 120.1° | 119.1° |
| C52 | C53 | C43 | 128.2° | 130.9° |
| C52 | C53 | C42 | 120.5° | 120.7° |
| C53 | C52 | H36 | 120.1° | 121.6° |
| C50 | C49 | C42 | 120.0° | 116.9° |
| C50 | C49 | H33 | 120.0° | 121.5° |
| C49 | C50 | H34 | 119.9° | 119.1° |
| O2 | C2 | C3 | 108.0° | 109.5° |
| O2 | C2 | C1 | 108.2° | 109.5° |
| O2 | C2 | H2 | 111.4° | 109.6° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| O4 | C4 | C5 | 109.1° | 109.5° |
| O4 | C4 | C3 | 110.7° | 109.5° |
| O4 | C4 | H4 | 110.0° | 109.6° |
| C4 | O4 | HO4 | 109.5° | 113.9° |
| C5 | C4 | C3 | 110.5° | 109.2° |
| C4 | C5 | C6 | 110.1° | 109.5° |
| C4 | C5 | O5 | 110.4° | 109.4° |
| C5 | C4 | H4 | 108.2° | 109.5° |
| C4 | C5 | H5 | 108.3° | 109.5° |
| C4 | C3 | C2 | 107.4° | 109.0° |
| C4 | C3 | O3 | 108.9° | 109.6° |
| C4 | C3 | H3 | 109.7° | 109.7° |
| C3 | C4 | H4 | 108.3° | 109.5° |
| C43 | C53 | C42 | 111.3° | 108.3° |
| C53 | C43 | O44 | 124.9° | 124.9° |
| C53 | C43 | N41 | 109.6° | 110.2° |
| C53 | C42 | C49 | 119.4° | 121.8° |
| C53 | C42 | C26 | 110.7° | 106.5° |
| C13 | C14 | O15 | 111.1° | 109.5° |
| C14 | C13 | S09 | 108.4° | 109.5° |
| C14 | C13 | H8 | 109.7° | 109.4° |
| C14 | C13 | H9 | 109.7° | 109.5° |
| C13 | C14 | H10 | 109.1° | 109.5° |
| C13 | C14 | H11 | 109.1° | 109.4° |
| C14 | O15 | C16 | 112.8° | 117.0° |
| O15 | C14 | H10 | 109.1° | 109.5° |
| O15 | C14 | H11 | 109.1° | 109.5° |
| O44 | C43 | N41 | 125.5° | 124.9° |
| C6 | C5 | O5 | 110.2° | 109.4° |
| C5 | C6 | O6 | 110.6° | 109.5° |
| C6 | C5 | H5 | 108.3° | 109.5° |
| C5 | C6 | H61 | 109.2° | 109.4° |
| C5 | C6 | H62 | 109.2° | 109.5° |
| C5 | O5 | C1 | 111.0° | 114.1° |
| O5 | C5 | H5 | 109.6° | 109.5° |
| C13 | S09 | C1 | 95.9° | 103.0° |
| S09 | C13 | H8 | 109.7° | 109.4° |
| S09 | C13 | H9 | 109.7° | 109.5° |
| O15 | C16 | C17 | 120.1° | 119.6° |
| O15 | C16 | C21 | 120.4° | 119.5° |
| C49 | C42 | C26 | 129.8° | 131.7° |
| C42 | C49 | H33 | 120.0° | 121.5° |
| C3 | C2 | C1 | 110.0° | 109.1° |
| C2 | C3 | O3 | 109.5° | 109.5° |
| C2 | C3 | H3 | 109.7° | 109.6° |
| C3 | C2 | H2 | 109.7° | 109.5° |
| C2 | C1 | O5 | 110.9° | 109.4° |
| C2 | C1 | S09 | 109.1° | 109.5° |
| C1 | C2 | H2 | 109.6° | 109.5° |
| C2 | C1 | H1 | 109.6° | 109.5° |
| O3 | C3 | H3 | 111.5° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| O5 | C1 | S09 | 109.8° | 109.5° |
| O5 | C1 | H1 | 111.0° | 109.5° |
| S09 | C1 | H1 | 106.4° | 109.4° |
| C43 | N41 | C26 | 100.9° | 108.8° |
| C43 | N41 | S45 | 128.6° | 125.6° |
| O6 | C6 | H61 | 109.2° | 109.5° |
| O6 | C6 | H62 | 109.2° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| C42 | C26 | N41 | 107.4° | 106.2° |
| C42 | C26 | C27 | 106.3° | 110.4° |
| C42 | C26 | C22 | 114.3° | 110.3° |
| C39 | C38 | C31 | 110.1° | 112.3° |
| C38 | C39 | C40 | 112.7° | 109.5° |
| C39 | C38 | H24 | 109.3° | 108.9° |
| C39 | C38 | H25 | 109.3° | 108.9° |
| C38 | C39 | H26 | 108.7° | 109.5° |
| C38 | C39 | H27 | 108.7° | 109.5° |
| C38 | C31 | C30 | 118.4° | 117.0° |
| C38 | C31 | C32 | 121.2° | 123.1° |
| C31 | C38 | H24 | 109.3° | 108.9° |
| C31 | C38 | H25 | 109.3° | 108.9° |
| C17 | C16 | C21 | 119.5° | 120.9° |
| C16 | C17 | C18 | 122.0° | 119.6° |
| C16 | C17 | H12 | 119.0° | 120.3° |
| C16 | C21 | C20 | 119.8° | 120.9° |
| C16 | C21 | H14 | 120.1° | 119.5° |
| C39 | C40 | N34 | 110.3° | 108.6° |
| C40 | C39 | H26 | 108.7° | 109.5° |
| C40 | C39 | H27 | 108.7° | 109.4° |
| C39 | C40 | H28 | 109.3° | 109.6° |
| C39 | C40 | H29 | 109.3° | 109.6° |
| C17 | C18 | C22 | 124.0° | 120.9° |
| C17 | C18 | C19 | 116.7° | 119.4° |
| C18 | C17 | H12 | 119.0° | 120.2° |
| C31 | C30 | C27 | 120.5° | 120.7° |
| C30 | C31 | C32 | 120.5° | 119.8° |
| C31 | C30 | H17 | 119.7° | 119.6° |
| C30 | C27 | C26 | 120.3° | 119.7° |
| C30 | C27 | C28 | 118.4° | 119.7° |
| C27 | C30 | H17 | 119.7° | 119.6° |
| C26 | N41 | S45 | 130.5° | 125.6° |
| N41 | C26 | C27 | 109.1° | 109.6° |
| N41 | C26 | C22 | 110.5° | 109.6° |
| N41 | S45 | C48 | 109.8° | 104.4° |
| N41 | S45 | O47 | 109.5° | 104.3° |
| N41 | S45 | O46 | 110.0° | 104.3° |
| C27 | C26 | C22 | 109.1° | 110.7° |
| C26 | C27 | C28 | 121.3° | 120.6° |
| C26 | C22 | C18 | 125.3° | 119.1° |
| C26 | C22 | C23 | 117.6° | 121.2° |
| C31 | C32 | N34 | 120.5° | 120.2° |
| C31 | C32 | C33 | 119.1° | 119.6° |
| C21 | C20 | C19 | 120.3° | 119.7° |
| C21 | C20 | H13 | 119.8° | 120.1° |
| C20 | C21 | H14 | 120.1° | 119.5° |
| C27 | C28 | C33 | 121.5° | 120.2° |
| C27 | C28 | O29 | 123.5° | 120.8° |
| C48 | S45 | O47 | 109.1° | 110.5° |
| C48 | S45 | O46 | 109.0° | 110.5° |
| S45 | C48 | H30 | 109.5° | 109.5° |
| S45 | C48 | H31 | 109.5° | 109.5° |
| S45 | C48 | H32 | 109.4° | 109.5° |
| C22 | C18 | C19 | 119.3° | 119.7° |
| C18 | C22 | C23 | 117.1° | 119.8° |
| C18 | C19 | C20 | 121.7° | 119.5° |
| C18 | C19 | C25 | 121.8° | 119.2° |
| C40 | N34 | C32 | 108.2° | 112.1° |
| C40 | N34 | C35 | 143.1° | 110.0° |
| N34 | C40 | H28 | 109.3° | 109.6° |
| N34 | C40 | H29 | 109.3° | 109.5° |
| C22 | C23 | O29 | 126.1° | 121.1° |
| C22 | C23 | C24 | 122.9° | 120.3° |
| O47 | S45 | O46 | 109.5° | 121.1° |
| N34 | C32 | C33 | 120.4° | 120.3° |
| C32 | N34 | C35 | 108.6° | 111.9° |
| C32 | C33 | C28 | 120.0° | 120.0° |
| C32 | C33 | C37 | 122.0° | 123.1° |
| C20 | C19 | C25 | 116.5° | 121.3° |
| C19 | C20 | H13 | 119.8° | 120.2° |
| C19 | C25 | C24 | 119.4° | 119.7° |
| C19 | C25 | H16 | 120.3° | 120.1° |
| N34 | C35 | C36 | 112.5° | 108.6° |
| N34 | C35 | H18 | 108.7° | 109.7° |
| N34 | C35 | H19 | 108.7° | 109.8° |
| C33 | C28 | O29 | 115.0° | 119.0° |
| C28 | C33 | C37 | 118.1° | 116.9° |
| C28 | O29 | C23 | 115.1° | 120.6° |
| C33 | C37 | C36 | 110.3° | 112.3° |
| C33 | C37 | H22 | 109.3° | 108.9° |
| C33 | C37 | H23 | 109.3° | 108.9° |
| O29 | C23 | C24 | 111.0° | 118.6° |
| C23 | C24 | C25 | 119.5° | 121.4° |
| C23 | C24 | H15 | 120.3° | 119.3° |
| C25 | C24 | H15 | 120.3° | 119.3° |
| C24 | C25 | H16 | 120.3° | 120.1° |
| C35 | C36 | C37 | 112.3° | 109.5° |
| C36 | C35 | H18 | 108.7° | 109.6° |
| C36 | C35 | H19 | 108.7° | 109.6° |
| C35 | C36 | H20 | 108.8° | 109.5° |
| C35 | C36 | H21 | 108.7° | 109.4° |
| C37 | C36 | H20 | 108.7° | 109.5° |
| C37 | C36 | H21 | 108.8° | 109.4° |
| C36 | C37 | H22 | 109.3° | 109.0° |
| C36 | C37 | H23 | 109.3° | 108.9° |
| H61 | C6 | H62 | 109.5° | 109.5° |
| H8 | C13 | H9 | 109.5° | 109.5° |
| H10 | C14 | H11 | 109.5° | 109.4° |
| H18 | C35 | H19 | 109.5° | 109.6° |
| H20 | C36 | H21 | 109.5° | 109.5° |
| H22 | C37 | H23 | 109.5° | 108.8° |
| H24 | C38 | H25 | 109.5° | 108.8° |
| H26 | C39 | H27 | 109.5° | 109.5° |
| H28 | C40 | H29 | 109.5° | 109.8° |
| H30 | C48 | H31 | 109.5° | 109.5° |
| H30 | C48 | H32 | 109.5° | 109.4° |
| H31 | C48 | H32 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C52 | C51 | C50 | H35 | 180.0° | 179.9° |
| C51 | C52 | C53 | H36 | 180.0° | 180.0° |
| C52 | C51 | C50 | C49 | 0.1° | 0.1° |
| C51 | C52 | C53 | C43 | 179.9° | 180.0° |
| C51 | C52 | C53 | C42 | 0.2° | 0.1° |
| C52 | C51 | C50 | H34 | 179.9° | 180.0° |
| C50 | C51 | C52 | C53 | 0.0° | 0.0° |
| C51 | C50 | C49 | H34 | 180.0° | 180.0° |
| C51 | C50 | C49 | C42 | 0.5° | 0.1° |
| C51 | C50 | C49 | H33 | 179.5° | 180.0° |
| C50 | C51 | C52 | H36 | 180.0° | 180.0° |
| C52 | C53 | C43 | C42 | 179.9° | 180.0° |
| C52 | C53 | C43 | O44 | 0.2° | 0.0° |
| C52 | C53 | C42 | C49 | 0.5° | 0.1° |
| C52 | C53 | C43 | N41 | 179.8° | 179.9° |
| C52 | C53 | C42 | C26 | 179.7° | 180.0° |
| C53 | C52 | C51 | H35 | 180.0° | 179.9° |
| C50 | C49 | C42 | C53 | 0.7° | 0.1° |
| C50 | C49 | C42 | H33 | 180.0° | 179.9° |
| C50 | C49 | C42 | C26 | 179.7° | 180.0° |
| C49 | C50 | C51 | H35 | 179.9° | 180.0° |
| O2 | C2 | C3 | C4 | 73.4° | 176.9° |
| O2 | C2 | C3 | C1 | 117.8° | 119.9° |
| O2 | C2 | C3 | H2 | 121.6° | 120.2° |
| O2 | C2 | C1 | H2 | 121.6° | 120.2° |
| O2 | C2 | C3 | O3 | 168.5° | 63.2° |
| O2 | C2 | C1 | O5 | 135.2° | 177.5° |
| O2 | C2 | C1 | S09 | 103.8° | 62.5° |
| O2 | C2 | C3 | H3 | 45.8° | 56.9° |
| O2 | C2 | C1 | H1 | 12.4° | 57.5° |
| O4 | C4 | C5 | C3 | 121.9° | 119.9° |
| O4 | C4 | C5 | H4 | 119.7° | 120.2° |
| O4 | C4 | C3 | H4 | 120.6° | 120.2° |
| O4 | C4 | C5 | C6 | 17.0° | 57.7° |
| O4 | C4 | C5 | O5 | 138.9° | 62.3° |
| O4 | C4 | C3 | C2 | 175.2° | 62.9° |
| O4 | C4 | C3 | O3 | 66.3° | 57.0° |
| O4 | C4 | C3 | H3 | 56.0° | 177.2° |
| O4 | C4 | C5 | H5 | 101.2° | 177.7° |
| C5 | C4 | C3 | H4 | 118.4° | 119.9° |
| C4 | C5 | C6 | O5 | 122.0° | 120.0° |
| C4 | C5 | C6 | H5 | 118.2° | 120.1° |
| C4 | C5 | O5 | H5 | 119.2° | 120.1° |
| C5 | C4 | C3 | C2 | 63.7° | 57.0° |
| C5 | C4 | C3 | O3 | 54.7° | 176.8° |
| C4 | C5 | O5 | C1 | 48.5° | 61.1° |
| C4 | C5 | C6 | O6 | 38.2° | 175.0° |
| C5 | C4 | C3 | H3 | 177.0° | 63.0° |
| C4 | C5 | C6 | H61 | 158.4° | 55.0° |
| C4 | C5 | C6 | H62 | 81.9° | 65.0° |
| C5 | C4 | O4 | HO4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 104.9° | 177.6° |
| C3 | C4 | C5 | O5 | 17.0° | 57.6° |
| C4 | C3 | C2 | O3 | 118.1° | 119.9° |
| C4 | C3 | C2 | H3 | 119.2° | 120.0° |
| C4 | C3 | C2 | C1 | 44.4° | 57.0° |
| C4 | C3 | O3 | H3 | 121.2° | 120.3° |
| C4 | C3 | C2 | H2 | 164.9° | 62.9° |
| C3 | C4 | C5 | H5 | 136.9° | 62.4° |
| C3 | C4 | O4 | HO4 | 58.1° | 60.3° |
| C4 | C3 | O3 | HO3 | 180.0° | 179.5° |
| C53 | C43 | O44 | N41 | 180.0° | 179.9° |
| C43 | C53 | C42 | C49 | 179.5° | 179.9° |
| C43 | C53 | C42 | C26 | 0.3° | 0.0° |
| C53 | C43 | N41 | C26 | 0.0° | 0.0° |
| C53 | C43 | N41 | S45 | 179.7° | 180.0° |
| C43 | C53 | C52 | H36 | 0.1° | 0.0° |
| C42 | C53 | C43 | O44 | 179.7° | 180.0° |
| C53 | C42 | C49 | C26 | 179.0° | 179.9° |
| C42 | C53 | C43 | N41 | 0.2° | 0.0° |
| C53 | C42 | C26 | N41 | 0.3° | 0.0° |
| C53 | C42 | C26 | C27 | 116.9° | 118.7° |
| C53 | C42 | C26 | C22 | 122.7° | 118.6° |
| C53 | C42 | C49 | H33 | 179.3° | 180.0° |
| C42 | C53 | C52 | H36 | 179.8° | 180.0° |
| C13 | C14 | O15 | H10 | 120.2° | 120.0° |
| C13 | C14 | O15 | H11 | 120.2° | 120.0° |
| C14 | C13 | S09 | H8 | 119.8° | 119.9° |
| C14 | C13 | S09 | H9 | 119.8° | 120.0° |
| C13 | C14 | O15 | C16 | 105.7° | 180.0° |
| C14 | C13 | S09 | C1 | 115.2° | 180.0° |
| C14 | C13 | H8 | H9 | 120.5° | 120.0° |
| C13 | C14 | H10 | H11 | 119.3° | 119.9° |
| O15 | C14 | C13 | S09 | 120.0° | 180.0° |
| C14 | O15 | C16 | C17 | 163.0° | 180.0° |
| C14 | O15 | C16 | C21 | 17.7° | 0.3° |
| O15 | C14 | C13 | H8 | 120.2° | 60.0° |
| O15 | C14 | C13 | H9 | 0.2° | 60.0° |
| O15 | C14 | H10 | H11 | 119.3° | 120.1° |
| O44 | C43 | N41 | C26 | 179.9° | 180.0° |
| O44 | C43 | N41 | S45 | 0.2° | 0.1° |
| C6 | C5 | O5 | H5 | 119.0° | 120.0° |
| C6 | C5 | O5 | C1 | 170.3° | 178.9° |
| C5 | C6 | O6 | H61 | 120.2° | 120.0° |
| C5 | C6 | O6 | H62 | 120.2° | 120.0° |
| C6 | C5 | C4 | H4 | 136.7° | 62.5° |
| C5 | C6 | H61 | H62 | 119.5° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| C5 | O5 | C1 | C2 | 68.7° | 61.1° |
| C5 | O5 | C1 | S09 | 170.7° | 178.9° |
| O5 | C5 | C6 | O6 | 83.7° | 65.0° |
| C5 | O5 | C1 | H1 | 53.4° | 58.9° |
| O5 | C5 | C4 | H4 | 101.4° | 177.5° |
| O5 | C5 | C6 | H61 | 36.4° | 175.0° |
| O5 | C5 | C6 | H62 | 156.1° | 55.0° |
| C13 | S09 | C1 | C2 | 88.1° | 175.0° |
| C13 | S09 | C1 | O5 | 150.2° | 65.0° |
| C13 | S09 | C1 | H1 | 30.0° | 55.0° |
| S09 | C13 | H8 | H9 | 120.5° | 120.0° |
| S09 | C13 | C14 | H10 | 119.8° | 59.9° |
| S09 | C13 | C14 | H11 | 0.2° | 60.0° |
| O15 | C16 | C17 | C21 | 179.3° | 179.7° |
| O15 | C16 | C17 | C18 | 179.9° | 179.7° |
| O15 | C16 | C21 | C20 | 179.7° | 179.8° |
| C16 | O15 | C14 | H10 | 134.1° | 60.0° |
| C16 | O15 | C14 | H11 | 14.6° | 60.0° |
| O15 | C16 | C17 | H12 | 0.1° | 0.3° |
| O15 | C16 | C21 | H14 | 0.3° | 0.1° |
| C49 | C42 | C26 | N41 | 179.4° | 179.9° |
| C49 | C42 | C26 | C27 | 64.0° | 61.2° |
| C49 | C42 | C26 | C22 | 56.3° | 61.4° |
| C42 | C49 | C50 | H34 | 179.5° | 179.9° |
| C3 | C2 | C1 | H2 | 120.6° | 119.9° |
| C2 | C3 | O3 | H3 | 121.6° | 120.1° |
| C3 | C2 | C1 | O5 | 17.5° | 57.6° |
| C3 | C2 | C1 | S09 | 138.5° | 177.6° |
| C3 | C2 | C1 | H1 | 105.4° | 62.4° |
| C2 | C3 | C4 | H4 | 54.6° | 176.9° |
| C2 | C3 | O3 | HO3 | 62.8° | 60.0° |
| C3 | C2 | O2 | HO2 | 180.0° | 180.0° |
| C1 | C2 | C3 | O3 | 73.7° | 176.9° |
| C2 | C1 | O5 | S09 | 120.6° | 120.0° |
| C2 | C1 | O5 | H1 | 122.0° | 120.0° |
| C2 | C1 | S09 | H1 | 118.2° | 120.0° |
| C1 | C2 | C3 | H3 | 163.6° | 63.0° |
| C1 | C2 | O2 | HO2 | 61.0° | 60.3° |
| O3 | C3 | C2 | H2 | 46.9° | 57.0° |
| O3 | C3 | C4 | H4 | 173.1° | 63.2° |
| O5 | C1 | S09 | H1 | 120.1° | 120.0° |
| O5 | C1 | C2 | H2 | 103.2° | 62.3° |
| C1 | O5 | C5 | H5 | 70.6° | 58.9° |
| S09 | C1 | C2 | H2 | 17.9° | 57.7° |
| C1 | S09 | C13 | H8 | 4.7° | 60.0° |
| C1 | S09 | C13 | H9 | 125.0° | 60.0° |
| C43 | N41 | C26 | C42 | 0.1° | 0.0° |
| C43 | N41 | C26 | S45 | 179.7° | 180.0° |
| C43 | N41 | C26 | C27 | 114.9° | 119.2° |
| C43 | N41 | C26 | C22 | 125.2° | 119.1° |
| C43 | N41 | S45 | C48 | 27.4° | 90.0° |
| C43 | N41 | S45 | O47 | 92.3° | 153.9° |
| C43 | N41 | S45 | O46 | 147.3° | 26.0° |
| O6 | C6 | C5 | H5 | 156.4° | 54.9° |
| O6 | C6 | H61 | H62 | 119.5° | 120.0° |
| C42 | C26 | C27 | C30 | 35.7° | 74.9° |
| C42 | C26 | N41 | C27 | 114.8° | 119.3° |
| C42 | C26 | N41 | C22 | 125.3° | 119.1° |
| C42 | C26 | N41 | S45 | 179.5° | 180.0° |
| C42 | C26 | C27 | C22 | 123.7° | 122.4° |
| C42 | C26 | C27 | C28 | 144.0° | 105.4° |
| C42 | C26 | C22 | C18 | 41.6° | 74.1° |
| C42 | C26 | C22 | C23 | 139.0° | 105.6° |
| C26 | C42 | C49 | H33 | 0.3° | 0.1° |
| C39 | C38 | C31 | H24 | 120.1° | 120.7° |
| C39 | C38 | C31 | H25 | 120.1° | 120.8° |
| C38 | C39 | C40 | H26 | 120.5° | 120.0° |
| C38 | C39 | C40 | H27 | 120.5° | 120.0° |
| C39 | C38 | C31 | C30 | 148.0° | 178.7° |
| C39 | C38 | C31 | C32 | 32.2° | 0.3° |
| C38 | C39 | C40 | N34 | 33.3° | 63.7° |
| C39 | C38 | H24 | H25 | 119.7° | 118.6° |
| C38 | C39 | H26 | H27 | 118.5° | 120.0° |
| C38 | C39 | C40 | H28 | 153.5° | 176.5° |
| C38 | C39 | C40 | H29 | 86.8° | 55.9° |
| C31 | C38 | C39 | C40 | 11.3° | 32.8° |
| C38 | C31 | C30 | C32 | 179.8° | 179.0° |
| C38 | C31 | C30 | C27 | 179.9° | 178.1° |
| C38 | C31 | C32 | N34 | 0.1° | 3.3° |
| C38 | C31 | C32 | C33 | 180.0° | 176.3° |
| C38 | C31 | C30 | H17 | 0.0° | 1.9° |
| C31 | C38 | H24 | H25 | 119.7° | 118.6° |
| C31 | C38 | C39 | H26 | 131.8° | 87.2° |
| C31 | C38 | C39 | H27 | 109.1° | 152.8° |
| C16 | C17 | C18 | H12 | 180.0° | 179.9° |
| C17 | C16 | C21 | C20 | 0.4° | 0.1° |
| C16 | C17 | C18 | C22 | 179.3° | 179.6° |
| C16 | C17 | C18 | C19 | 0.7° | 0.2° |
| C17 | C16 | C21 | H14 | 179.6° | 179.9° |
| C21 | C16 | C17 | C18 | 0.8° | 0.0° |
| C16 | C21 | C20 | H14 | 180.0° | 180.0° |
| C16 | C21 | C20 | C19 | 0.0° | 0.0° |
| C21 | C16 | C17 | H12 | 179.2° | 179.9° |
| C16 | C21 | C20 | H13 | 180.0° | 180.0° |
| C39 | C40 | N34 | H28 | 120.1° | 119.8° |
| C39 | C40 | N34 | H29 | 120.1° | 119.7° |
| C39 | C40 | N34 | C32 | 66.5° | 61.4° |
| C39 | C40 | N34 | C35 | 117.2° | 173.4° |
| C40 | C39 | C38 | H24 | 131.4° | 153.5° |
| C40 | C39 | C38 | H25 | 108.8° | 88.0° |
| C40 | C39 | H26 | H27 | 118.5° | 119.9° |
| C39 | C40 | H28 | H29 | 119.6° | 120.5° |
| C17 | C18 | C22 | C26 | 0.1° | 0.5° |
| C17 | C18 | C22 | C19 | 179.9° | 179.8° |
| C17 | C18 | C22 | C23 | 179.5° | 179.8° |
| C17 | C18 | C19 | C20 | 0.3° | 0.3° |
| C17 | C18 | C19 | C25 | 179.7° | 179.7° |
| C31 | C30 | C27 | H17 | 180.0° | 179.9° |
| C31 | C30 | C27 | C26 | 179.6° | 179.3° |
| C31 | C30 | C27 | C28 | 0.1° | 0.9° |
| C30 | C31 | C32 | N34 | 179.9° | 177.7° |
| C30 | C31 | C32 | C33 | 0.2° | 2.6° |
| C30 | C31 | C38 | H24 | 27.9° | 57.9° |
| C30 | C31 | C38 | H25 | 91.9° | 60.5° |
| C30 | C27 | C26 | N41 | 79.8° | 41.7° |
| C30 | C27 | C26 | C28 | 179.7° | 179.7° |
| C30 | C27 | C26 | C22 | 159.4° | 162.7° |
| C27 | C30 | C31 | C32 | 0.2° | 0.9° |
| C30 | C27 | C28 | C33 | 0.1° | 1.0° |
| C30 | C27 | C28 | O29 | 179.8° | 179.1° |
| N41 | C26 | C27 | C22 | 120.8° | 121.0° |
| N41 | C26 | C27 | C28 | 100.5° | 138.0° |
| C26 | N41 | S45 | C48 | 152.2° | 90.0° |
| N41 | C26 | C22 | C18 | 79.7° | 42.4° |
| N41 | C26 | C22 | C23 | 99.7° | 137.9° |
| C26 | N41 | S45 | O47 | 88.1° | 26.1° |
| C26 | N41 | S45 | O46 | 32.3° | 154.0° |
| S45 | N41 | C26 | C27 | 64.8° | 60.7° |
| S45 | N41 | C26 | C22 | 55.1° | 60.9° |
| N41 | S45 | C48 | O47 | 120.0° | 111.6° |
| N41 | S45 | C48 | O46 | 120.5° | 111.6° |
| N41 | S45 | O47 | O46 | 120.7° | 116.8° |
| N41 | S45 | C48 | H30 | 180.0° | 60.0° |
| N41 | S45 | C48 | H31 | 60.0° | 180.0° |
| N41 | S45 | C48 | H32 | 60.0° | 60.0° |
| C27 | C26 | C22 | C18 | 160.4° | 163.4° |
| C27 | C26 | C22 | C23 | 20.2° | 16.9° |
| C26 | C27 | C28 | C33 | 179.8° | 179.3° |
| C26 | C27 | C28 | O29 | 0.5° | 0.6° |
| C26 | C27 | C30 | H17 | 0.4° | 0.6° |
| C22 | C26 | C27 | C28 | 20.3° | 17.0° |
| C26 | C22 | C18 | C23 | 179.4° | 179.7° |
| C26 | C22 | C18 | C19 | 179.8° | 179.2° |
| C26 | C22 | C23 | O29 | 0.3° | 0.2° |
| C26 | C22 | C23 | C24 | 179.9° | 179.6° |
| C31 | C32 | N34 | C40 | 50.4° | 27.9° |
| C31 | C32 | N34 | C33 | 179.9° | 179.6° |
| C31 | C32 | N34 | C35 | 132.0° | 152.0° |
| C31 | C32 | C33 | C28 | 0.0° | 2.6° |
| C31 | C32 | C33 | C37 | 179.9° | 176.6° |
| C32 | C31 | C30 | H17 | 179.8° | 179.0° |
| C32 | C31 | C38 | H24 | 152.2° | 121.0° |
| C32 | C31 | C38 | H25 | 87.9° | 120.5° |
| C21 | C20 | C19 | C18 | 0.0° | 0.2° |
| C21 | C20 | C19 | H13 | 180.0° | 180.0° |
| C21 | C20 | C19 | C25 | 180.0° | 179.7° |
| C27 | C28 | C33 | C32 | 0.1° | 0.7° |
| C27 | C28 | C33 | O29 | 179.7° | 179.9° |
| C27 | C28 | C33 | C37 | 179.9° | 178.4° |
| C27 | C28 | O29 | C23 | 22.3° | 18.5° |
| C28 | C27 | C30 | H17 | 179.9° | 179.1° |
| C48 | S45 | O47 | O46 | 119.2° | 131.5° |
| S45 | C48 | H30 | H31 | 120.0° | 120.1° |
| S45 | C48 | H30 | H32 | 120.0° | 120.0° |
| S45 | C48 | H31 | H32 | 120.0° | 120.0° |
| C22 | C18 | C19 | C20 | 179.8° | 179.5° |
| C22 | C18 | C19 | C25 | 0.3° | 0.6° |
| C18 | C22 | C23 | O29 | 179.7° | 179.9° |
| C18 | C22 | C23 | C24 | 0.5° | 0.1° |
| C22 | C18 | C17 | H12 | 0.6° | 0.5° |
| C19 | C18 | C22 | C23 | 0.4° | 0.4° |
| C18 | C19 | C20 | C25 | 180.0° | 179.9° |
| C18 | C19 | C25 | C24 | 0.0° | 0.3° |
| C19 | C18 | C17 | H12 | 179.3° | 179.8° |
| C18 | C19 | C20 | H13 | 180.0° | 179.8° |
| C18 | C19 | C25 | H16 | 180.0° | 179.7° |
| C40 | N34 | C32 | C35 | 177.6° | 124.2° |
| C40 | N34 | C32 | C33 | 129.5° | 152.5° |
| C40 | N34 | C35 | C36 | 112.1° | 173.1° |
| C40 | N34 | C35 | H18 | 127.4° | 67.2° |
| C40 | N34 | C35 | H19 | 8.3° | 53.3° |
| N34 | C40 | C39 | H26 | 87.1° | 56.3° |
| N34 | C40 | C39 | H27 | 153.8° | 176.3° |
| N34 | C40 | H28 | H29 | 119.6° | 120.3° |
| C22 | C23 | O29 | C28 | 22.1° | 18.8° |
| C22 | C23 | O29 | C24 | 179.8° | 179.8° |
| C22 | C23 | C24 | C25 | 0.3° | 0.2° |
| C22 | C23 | C24 | H15 | 179.7° | 179.8° |
| O47 | S45 | C48 | H30 | 60.0° | 51.7° |
| O47 | S45 | C48 | H31 | 60.0° | 68.4° |
| O47 | S45 | C48 | H32 | 180.0° | 171.7° |
| O46 | S45 | C48 | H30 | 59.5° | 171.6° |
| O46 | S45 | C48 | H31 | 179.5° | 68.4° |
| O46 | S45 | C48 | H32 | 60.5° | 51.6° |
| N34 | C32 | C33 | C28 | 179.9° | 177.8° |
| N34 | C32 | C33 | C37 | 0.0° | 3.1° |
| C32 | N34 | C35 | C36 | 64.1° | 61.6° |
| C32 | N34 | C35 | H18 | 56.3° | 58.1° |
| C32 | N34 | C35 | H19 | 175.4° | 178.6° |
| C32 | N34 | C40 | H28 | 173.3° | 178.8° |
| C32 | N34 | C40 | H29 | 53.6° | 58.3° |
| C33 | C32 | N34 | C35 | 48.1° | 28.3° |
| C32 | C33 | C28 | C37 | 179.9° | 179.2° |
| C32 | C33 | C28 | O29 | 179.8° | 179.2° |
| C32 | C33 | C37 | C36 | 31.5° | 0.2° |
| C32 | C33 | C37 | H22 | 88.6° | 120.6° |
| C32 | C33 | C37 | H23 | 151.6° | 120.9° |
| C20 | C19 | C25 | C24 | 180.0° | 179.8° |
| C19 | C20 | C21 | H14 | 180.0° | 180.0° |
| C20 | C19 | C25 | H16 | 0.0° | 0.2° |
| C19 | C25 | C24 | C23 | 0.0° | 0.1° |
| C19 | C25 | C24 | H16 | 180.0° | 180.0° |
| C25 | C19 | C20 | H13 | 0.0° | 0.3° |
| C19 | C25 | C24 | H15 | 179.9° | 179.9° |
| N34 | C35 | C36 | H18 | 120.5° | 119.8° |
| N34 | C35 | C36 | H19 | 120.5° | 119.9° |
| N34 | C35 | C36 | C37 | 31.6° | 63.6° |
| N34 | C35 | H18 | H19 | 118.6° | 120.6° |
| N34 | C35 | C36 | H20 | 152.0° | 56.4° |
| N34 | C35 | C36 | H21 | 88.8° | 176.4° |
| C35 | N34 | C40 | H28 | 2.9° | 53.6° |
| C35 | N34 | C40 | H29 | 122.7° | 66.9° |
| C33 | C28 | O29 | C23 | 158.0° | 161.6° |
| C28 | C33 | C37 | C36 | 148.6° | 179.0° |
| C28 | C33 | C37 | H22 | 91.3° | 60.3° |
| C28 | C33 | C37 | H23 | 28.5° | 58.2° |
| O29 | C28 | C33 | C37 | 0.2° | 1.7° |
| C28 | O29 | C23 | C24 | 157.7° | 161.4° |
| C33 | C37 | C36 | C35 | 11.8° | 32.5° |
| C33 | C37 | C36 | H22 | 120.1° | 120.8° |
| C33 | C37 | C36 | H23 | 120.1° | 120.7° |
| C33 | C37 | C36 | H20 | 108.7° | 87.5° |
| C33 | C37 | C36 | H21 | 132.1° | 152.5° |
| C33 | C37 | H22 | H23 | 119.6° | 118.6° |
| O29 | C23 | C24 | C25 | 179.9° | 179.6° |
| O29 | C23 | C24 | H15 | 0.2° | 0.4° |
| C23 | C24 | C25 | H15 | 180.0° | 180.0° |
| C23 | C24 | C25 | H16 | 180.0° | 179.9° |
| C35 | C36 | C37 | H20 | 120.4° | 120.0° |
| C35 | C36 | C37 | H21 | 120.4° | 119.9° |
| C36 | C35 | H18 | H19 | 118.6° | 120.3° |
| C35 | C36 | H20 | H21 | 118.7° | 120.0° |
| C35 | C36 | C37 | H22 | 108.4° | 88.2° |
| C35 | C36 | C37 | H23 | 131.9° | 153.3° |
| C37 | C36 | C35 | H18 | 88.9° | 56.1° |
| C37 | C36 | C35 | H19 | 152.1° | 176.5° |
| C37 | C36 | H20 | H21 | 118.7° | 120.0° |
| C36 | C37 | H22 | H23 | 119.6° | 118.6° |
| H3 | C3 | C2 | H2 | 75.8° | 177.1° |
| H3 | C3 | C4 | H4 | 64.6° | 57.0° |
| H3 | C3 | O3 | HO3 | 58.8° | 60.2° |
| H2 | C2 | C1 | H1 | 134.0° | 177.7° |
| H2 | C2 | O2 | HO2 | 59.5° | 59.8° |
| H4 | C4 | C5 | H5 | 18.5° | 57.5° |
| H4 | C4 | O4 | HO4 | 61.4° | 59.8° |
| H5 | C5 | C6 | H61 | 83.4° | 65.0° |
| H5 | C5 | C6 | H62 | 36.3° | 174.9° |
| H61 | C6 | O6 | HO6 | 59.8° | 60.0° |
| H62 | C6 | O6 | HO6 | 59.9° | 60.0° |
| H8 | C13 | C14 | H10 | 0.1° | 60.0° |
| H8 | C13 | C14 | H11 | 119.6° | 179.9° |
| H9 | C13 | C14 | H10 | 120.4° | 179.9° |
| H9 | C13 | C14 | H11 | 120.0° | 60.0° |
| H13 | C20 | C21 | H14 | 0.0° | 0.0° |
| H15 | C24 | C25 | H16 | 0.1° | 0.1° |
| H18 | C35 | C36 | H20 | 31.6° | 176.1° |
| H18 | C35 | C36 | H21 | 150.7° | 63.8° |
| H19 | C35 | C36 | H20 | 87.5° | 63.5° |
| H19 | C35 | C36 | H21 | 31.7° | 56.5° |
| H20 | C36 | C37 | H22 | 131.2° | 151.8° |
| H20 | C36 | C37 | H23 | 11.5° | 33.2° |
| H21 | C36 | C37 | H22 | 12.0° | 31.7° |
| H21 | C36 | C37 | H23 | 107.7° | 86.8° |
| H24 | C38 | C39 | H26 | 108.1° | 33.5° |
| H24 | C38 | C39 | H27 | 10.9° | 86.5° |
| H25 | C38 | C39 | H26 | 11.7° | 152.0° |
| H25 | C38 | C39 | H27 | 130.7° | 32.0° |
| H26 | C39 | C40 | H28 | 33.0° | 63.5° |
| H26 | C39 | C40 | H29 | 152.7° | 176.0° |
| H27 | C39 | C40 | H28 | 86.0° | 56.5° |
| H27 | C39 | C40 | H29 | 33.7° | 64.0° |
| H30 | C48 | H31 | H32 | 120.0° | 119.9° |
| H33 | C49 | C50 | H34 | 0.5° | 0.1° |
| H34 | C50 | C51 | H35 | 0.1° | 0.1° |
| H35 | C51 | C52 | H36 | 0.0° | 0.1° |
