1YI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C24 | sing | 1.51Å | 1.52Å | |
| C22 | C19 | sing | 1.51Å | 1.52Å | |
| C28 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | C33 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C27 | sing | 1.38Å | 1.37Å | Aromatic |
| C25 | C20 | sing | 1.51Å | 1.52Å | |
| C33 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| O3 | C11 | sing | 1.43Å | 1.40Å | |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | C32 | doub | 1.38Å | 1.38Å | Aromatic |
| C29 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C30 | sing | 1.51Å | 1.52Å | |
| C21 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C12 | sing | 1.51Å | 1.51Å | |
| C30 | C31 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | C13 | sing | 1.53Å | 1.53Å | |
| C31 | C34 | sing | 1.53Å | 1.54Å | |
| O6 | C35 | doub | 1.21Å | 1.18Å | |
| O4 | C13 | sing | 1.43Å | 1.40Å | |
| C12 | O2 | sing | 1.43Å | 1.40Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C38 | C26 | sing | 1.53Å | 1.53Å | |
| C34 | C35 | sing | 1.51Å | 1.54Å | |
| C35 | N8 | sing | 1.35Å | 1.45Å | |
| O2 | C15 | sing | 1.43Å | 1.39Å | |
| N8 | C26 | sing | 1.47Å | 1.46Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | O5 | sing | 1.43Å | 1.39Å | |
| C26 | C37 | sing | 1.53Å | 1.53Å | |
| C26 | C36 | sing | 1.51Å | 1.53Å | |
| C15 | S1 | sing | 1.81Å | 1.81Å | |
| N9 | C36 | sing | 1.35Å | 1.45Å | |
| C36 | O7 | doub | 1.21Å | 1.19Å | |
| S1 | C23 | sing | 1.81Å | 1.82Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C28 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C27 | H18 | sing | 1.08Å | 1.08Å | |
| C30 | H19 | sing | 1.09Å | 1.10Å | |
| C30 | H20 | sing | 1.09Å | 1.10Å | |
| C31 | H21 | sing | 1.09Å | 1.10Å | |
| C31 | H22 | sing | 1.09Å | 1.10Å | |
| C32 | H23 | sing | 1.08Å | 1.08Å | |
| C33 | H24 | sing | 1.08Å | 1.08Å | |
| C34 | H25 | sing | 1.09Å | 1.10Å | |
| C34 | H26 | sing | 1.09Å | 1.10Å | |
| C37 | H27 | sing | 1.09Å | 1.10Å | |
| C37 | H28 | sing | 1.09Å | 1.10Å | |
| C37 | H29 | sing | 1.09Å | 1.10Å | |
| C38 | H30 | sing | 1.09Å | 1.10Å | |
| C38 | H31 | sing | 1.09Å | 1.10Å | |
| C38 | H32 | sing | 1.09Å | 1.10Å | |
| N8 | H33 | sing | 0.97Å | 1.00Å | |
| N9 | H34 | sing | 0.97Å | 1.00Å | |
| O3 | H36 | sing | 0.97Å | 0.95Å | |
| O4 | H37 | sing | 0.97Å | 0.95Å | |
| O5 | H38 | sing | 0.97Å | 0.95Å | |
| N9 | C39 | sing | 1.47Å | 181.40Å | |
| C39 | C40 | sing | 1.53Å | 0.00Å | |
| C40 | N41 | sing | 1.47Å | 0.00Å | |
| N41 | C42 | sing | 1.47Å | 0.00Å | |
| N41 | C43 | sing | 1.47Å | 0.00Å | |
| C39 | H35 | sing | 1.09Å | 0.00Å | |
| C39 | H39 | sing | 1.09Å | 0.00Å | |
| C40 | H40 | sing | 1.09Å | 0.00Å | |
| C40 | H41 | sing | 1.09Å | 0.00Å | |
| C42 | H42 | sing | 1.09Å | 0.00Å | |
| C42 | H43 | sing | 1.09Å | 0.00Å | |
| C42 | H44 | sing | 1.09Å | 0.00Å | |
| C43 | H45 | sing | 1.09Å | 0.00Å | |
| C43 | H46 | sing | 1.09Å | 0.00Å | |
| C43 | H47 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C22 | C19 | 107.1° | 109.5° |
| C22 | C24 | C28 | 120.9° | 120.1° |
| C22 | C24 | C27 | 118.0° | 120.0° |
| C24 | C22 | H5 | 110.1° | 109.4° |
| C24 | C22 | H6 | 110.1° | 109.5° |
| C22 | C19 | C20 | 122.7° | 120.1° |
| C22 | C19 | C17 | 116.7° | 120.0° |
| C19 | C22 | H5 | 110.1° | 109.5° |
| C19 | C22 | H6 | 110.1° | 109.5° |
| C24 | C28 | C33 | 119.3° | 120.1° |
| C28 | C24 | C27 | 121.0° | 120.0° |
| C24 | C28 | H7 | 120.3° | 120.0° |
| C28 | C33 | C29 | 119.9° | 119.9° |
| C33 | C28 | H7 | 120.3° | 119.9° |
| C28 | C33 | H24 | 120.1° | 120.0° |
| C24 | C27 | C32 | 119.9° | 120.0° |
| C24 | C27 | H18 | 120.0° | 120.0° |
| C25 | C20 | C19 | 122.7° | 120.0° |
| C25 | C20 | C21 | 117.3° | 120.0° |
| C20 | C25 | H15 | 109.5° | 109.4° |
| C20 | C25 | H16 | 109.5° | 109.5° |
| C20 | C25 | H17 | 109.5° | 109.5° |
| C33 | C29 | C32 | 120.6° | 120.0° |
| C33 | C29 | C30 | 119.6° | 120.0° |
| C29 | C33 | H24 | 120.1° | 120.1° |
| C20 | C19 | C17 | 120.6° | 120.0° |
| C19 | C20 | C21 | 120.0° | 120.0° |
| C19 | C17 | C16 | 118.7° | 120.0° |
| C19 | C17 | H3 | 120.6° | 120.0° |
| O3 | C11 | C12 | 112.9° | 109.5° |
| O3 | C11 | C13 | 111.8° | 109.6° |
| O3 | C11 | H8 | 110.0° | 109.6° |
| C11 | O3 | H36 | 109.5° | 114.0° |
| C20 | C21 | C18 | 119.3° | 120.0° |
| C20 | C21 | H4 | 120.4° | 120.0° |
| C17 | C16 | C18 | 120.8° | 120.0° |
| C17 | C16 | C12 | 122.7° | 120.0° |
| C16 | C17 | H3 | 120.6° | 119.9° |
| C27 | C32 | C29 | 119.2° | 120.0° |
| C32 | C27 | H18 | 120.0° | 120.0° |
| C27 | C32 | H23 | 120.4° | 120.0° |
| C32 | C29 | C30 | 119.7° | 120.0° |
| C29 | C32 | H23 | 120.4° | 120.0° |
| C29 | C30 | C31 | 112.0° | 109.4° |
| C29 | C30 | H19 | 108.8° | 109.5° |
| C29 | C30 | H20 | 108.8° | 109.4° |
| C21 | C18 | C16 | 120.5° | 119.9° |
| C18 | C21 | H4 | 120.3° | 119.9° |
| C21 | C18 | H11 | 119.8° | 120.0° |
| C18 | C16 | C12 | 116.5° | 120.0° |
| C16 | C18 | H11 | 119.7° | 120.0° |
| C16 | C12 | C11 | 116.4° | 109.5° |
| C16 | C12 | O2 | 101.2° | 109.5° |
| C16 | C12 | H9 | 109.5° | 109.5° |
| C30 | C31 | C34 | 112.7° | 109.4° |
| C31 | C30 | H19 | 108.8° | 109.5° |
| C31 | C30 | H20 | 108.9° | 109.5° |
| C30 | C31 | H21 | 108.7° | 109.4° |
| C30 | C31 | H22 | 108.7° | 109.4° |
| C12 | C11 | C13 | 105.3° | 109.2° |
| C11 | C12 | O2 | 109.0° | 109.4° |
| C12 | C11 | H8 | 108.3° | 109.5° |
| C11 | C12 | H9 | 109.4° | 109.5° |
| C11 | C13 | O4 | 111.2° | 109.6° |
| C11 | C13 | C14 | 105.0° | 109.1° |
| C11 | C13 | H1 | 109.4° | 109.5° |
| C13 | C11 | H8 | 108.2° | 109.5° |
| C31 | C34 | C35 | 115.9° | 109.4° |
| C34 | C31 | H21 | 108.7° | 109.5° |
| C34 | C31 | H22 | 108.7° | 109.5° |
| C31 | C34 | H25 | 107.8° | 109.5° |
| C31 | C34 | H26 | 107.8° | 109.5° |
| O6 | C35 | C34 | 122.4° | 120.0° |
| O6 | C35 | N8 | 118.0° | 120.0° |
| O4 | C13 | C14 | 110.3° | 109.5° |
| O4 | C13 | H1 | 111.4° | 109.5° |
| C13 | O4 | H37 | 109.5° | 114.0° |
| C12 | O2 | C15 | 112.2° | 114.1° |
| O2 | C12 | H9 | 111.2° | 109.4° |
| C13 | C14 | C15 | 109.7° | 109.2° |
| C13 | C14 | O5 | 113.4° | 109.5° |
| C14 | C13 | H1 | 109.5° | 109.5° |
| C13 | C14 | H10 | 107.7° | 109.5° |
| C38 | C26 | N8 | 113.7° | 109.5° |
| C38 | C26 | C37 | 111.1° | 109.5° |
| C38 | C26 | C36 | 107.5° | 109.5° |
| C26 | C38 | H30 | 109.5° | 109.5° |
| C26 | C38 | H31 | 109.5° | 109.5° |
| C26 | C38 | H32 | 109.4° | 109.5° |
| C34 | C35 | N8 | 119.6° | 120.0° |
| C35 | C34 | H25 | 107.8° | 109.5° |
| C35 | C34 | H26 | 107.8° | 109.5° |
| C35 | N8 | C26 | 121.2° | 120.0° |
| C35 | N8 | H33 | 119.4° | 120.0° |
| O2 | C15 | C14 | 107.7° | 109.4° |
| O2 | C15 | S1 | 106.1° | 109.5° |
| O2 | C15 | H2 | 113.1° | 109.5° |
| N8 | C26 | C37 | 107.0° | 109.5° |
| N8 | C26 | C36 | 109.3° | 109.5° |
| C26 | N8 | H33 | 119.4° | 120.0° |
| C15 | C14 | O5 | 108.8° | 109.5° |
| C14 | C15 | S1 | 111.5° | 109.5° |
| C14 | C15 | H2 | 110.9° | 109.4° |
| C15 | C14 | H10 | 107.7° | 109.5° |
| O5 | C14 | H10 | 109.4° | 109.6° |
| C14 | O5 | H38 | 109.5° | 114.0° |
| C37 | C26 | C36 | 108.1° | 109.4° |
| C26 | C37 | H27 | 109.5° | 109.4° |
| C26 | C37 | H28 | 109.5° | 109.5° |
| C26 | C37 | H29 | 109.4° | 109.5° |
| C26 | C36 | N9 | 119.7° | 120.0° |
| C26 | C36 | O7 | 120.6° | 120.0° |
| C15 | S1 | C23 | 104.7° | 103.0° |
| S1 | C15 | H2 | 107.5° | 109.5° |
| N9 | C36 | O7 | 119.7° | 120.0° |
| C36 | N9 | H34 | 107.4° | 120.0° |
| C36 | N9 | C39 | 145.2° | 120.0° |
| S1 | C23 | H12 | 109.5° | 109.5° |
| S1 | C23 | H13 | 109.5° | 109.5° |
| S1 | C23 | H14 | 109.5° | 109.5° |
| H5 | C22 | H6 | 109.5° | 109.5° |
| H12 | C23 | H13 | 109.5° | 109.5° |
| H12 | C23 | H14 | 109.5° | 109.5° |
| H13 | C23 | H14 | 109.5° | 109.5° |
| H15 | C25 | H16 | 109.5° | 109.5° |
| H15 | C25 | H17 | 109.5° | 109.5° |
| H16 | C25 | H17 | 109.4° | 109.5° |
| H19 | C30 | H20 | 109.4° | 109.5° |
| H21 | C31 | H22 | 109.4° | 109.5° |
| H25 | C34 | H26 | 109.5° | 109.5° |
| H27 | C37 | H28 | 109.4° | 109.5° |
| H27 | C37 | H29 | 109.5° | 109.5° |
| H28 | C37 | H29 | 109.5° | 109.4° |
| H30 | C38 | H31 | 109.5° | 109.4° |
| H30 | C38 | H32 | 109.4° | 109.5° |
| H31 | C38 | H32 | 109.5° | 109.5° |
| H34 | N9 | C39 | 107.4° | 120.0° |
| N9 | C39 | C40 | 90.0° | 109.5° |
| N9 | C39 | H35 | 90.0° | 109.5° |
| N9 | C39 | H39 | 90.0° | 109.5° |
| C39 | C40 | N41 | 90.0° | 109.5° |
| C40 | C39 | H35 | 90.0° | 109.5° |
| C40 | C39 | H39 | 90.0° | 109.5° |
| C39 | C40 | H40 | 90.0° | 109.5° |
| C39 | C40 | H41 | 90.0° | 109.5° |
| C40 | N41 | C42 | 90.0° | 111.0° |
| C40 | N41 | C43 | 90.0° | 111.0° |
| N41 | C40 | H40 | 90.0° | 109.5° |
| N41 | C40 | H41 | 90.0° | 109.4° |
| C42 | N41 | C43 | 90.0° | 111.0° |
| N41 | C42 | H42 | 90.0° | 109.5° |
| N41 | C42 | H43 | 90.0° | 109.4° |
| N41 | C42 | H44 | 90.0° | 109.5° |
| N41 | C43 | H45 | 90.0° | 109.5° |
| N41 | C43 | H46 | 90.0° | 109.5° |
| N41 | C43 | H47 | 90.0° | 109.5° |
| H35 | C39 | H39 | 90.0° | 109.4° |
| H40 | C40 | H41 | 90.0° | 109.5° |
| H42 | C42 | H43 | 90.0° | 109.5° |
| H42 | C42 | H44 | 90.0° | 109.5° |
| H43 | C42 | H44 | 90.0° | 109.4° |
| H45 | C43 | H46 | 90.0° | 109.5° |
| H45 | C43 | H47 | 90.0° | 109.4° |
| H46 | C43 | H47 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C22 | C19 | H5 | 119.6° | 119.9° |
| C24 | C22 | C19 | H6 | 119.6° | 120.0° |
| C22 | C24 | C28 | C27 | 178.7° | 179.7° |
| C22 | C24 | C28 | C33 | 179.2° | 180.0° |
| C24 | C22 | C19 | C20 | 66.4° | 84.9° |
| C24 | C22 | C19 | C17 | 112.2° | 95.1° |
| C22 | C24 | C27 | C32 | 179.3° | 180.0° |
| C24 | C22 | H5 | H6 | 121.1° | 120.0° |
| C22 | C24 | C28 | H7 | 0.8° | 0.0° |
| C22 | C24 | C27 | H18 | 0.7° | 0.0° |
| C19 | C22 | C24 | C28 | 112.9° | 89.7° |
| C19 | C22 | C24 | C27 | 65.9° | 90.0° |
| C22 | C19 | C20 | C25 | 1.4° | 0.2° |
| C22 | C19 | C20 | C17 | 178.5° | 179.9° |
| C22 | C19 | C20 | C21 | 179.3° | 179.5° |
| C22 | C19 | C17 | C16 | 180.0° | 179.9° |
| C22 | C19 | C17 | H3 | 0.0° | 0.3° |
| C19 | C22 | H5 | H6 | 121.1° | 120.0° |
| C24 | C28 | C33 | H7 | 180.0° | 180.0° |
| C24 | C28 | C33 | C29 | 0.7° | 0.0° |
| C28 | C24 | C27 | C32 | 0.5° | 0.3° |
| C28 | C24 | C22 | H5 | 6.8° | 30.3° |
| C28 | C24 | C22 | H6 | 127.5° | 150.3° |
| C28 | C24 | C27 | H18 | 179.5° | 179.7° |
| C24 | C28 | C33 | H24 | 179.3° | 179.9° |
| C33 | C28 | C24 | C27 | 0.5° | 0.3° |
| C28 | C33 | C29 | H24 | 180.0° | 179.9° |
| C28 | C33 | C29 | C32 | 1.0° | 0.3° |
| C28 | C33 | C29 | C30 | 179.9° | 180.0° |
| C24 | C27 | C32 | H18 | 180.0° | 180.0° |
| C24 | C27 | C32 | C29 | 0.8° | 0.0° |
| C27 | C24 | C22 | H5 | 174.5° | 150.0° |
| C27 | C24 | C22 | H6 | 53.7° | 30.0° |
| C27 | C24 | C28 | H7 | 179.5° | 179.7° |
| C24 | C27 | C32 | H23 | 179.2° | 180.0° |
| C25 | C20 | C19 | C21 | 179.4° | 179.2° |
| C25 | C20 | C19 | C17 | 179.9° | 179.7° |
| C25 | C20 | C21 | C18 | 179.8° | 180.0° |
| C25 | C20 | C21 | H4 | 0.3° | 0.7° |
| C20 | C25 | H15 | H16 | 120.0° | 120.0° |
| C20 | C25 | H15 | H17 | 120.0° | 119.9° |
| C20 | C25 | H16 | H17 | 120.0° | 120.0° |
| C33 | C29 | C32 | C27 | 1.1° | 0.3° |
| C33 | C29 | C32 | C30 | 178.9° | 179.6° |
| C33 | C29 | C30 | C31 | 47.8° | 90.4° |
| C29 | C33 | C28 | H7 | 179.3° | 180.0° |
| C33 | C29 | C30 | H19 | 168.2° | 29.6° |
| C33 | C29 | C30 | H20 | 72.6° | 149.7° |
| C33 | C29 | C32 | H23 | 178.9° | 179.7° |
| C20 | C19 | C17 | C16 | 1.4° | 0.0° |
| C19 | C20 | C21 | C18 | 0.4° | 0.7° |
| C20 | C19 | C17 | H3 | 178.6° | 179.8° |
| C19 | C20 | C21 | H4 | 179.6° | 180.0° |
| C20 | C19 | C22 | H5 | 53.3° | 35.0° |
| C20 | C19 | C22 | H6 | 174.0° | 155.0° |
| C19 | C20 | C25 | H15 | 89.6° | 90.8° |
| C19 | C20 | C25 | H16 | 150.3° | 29.2° |
| C19 | C20 | C25 | H17 | 30.4° | 149.3° |
| C17 | C19 | C20 | C21 | 0.8° | 0.5° |
| C19 | C17 | C16 | H3 | 180.0° | 179.8° |
| C19 | C17 | C16 | C18 | 1.7° | 0.3° |
| C19 | C17 | C16 | C12 | 179.7° | 179.7° |
| C17 | C19 | C22 | H5 | 128.1° | 145.0° |
| C17 | C19 | C22 | H6 | 7.4° | 24.9° |
| O3 | C11 | C12 | C16 | 59.0° | 62.4° |
| O3 | C11 | C12 | C13 | 122.3° | 120.0° |
| O3 | C11 | C12 | H8 | 122.1° | 120.2° |
| O3 | C11 | C13 | H8 | 121.3° | 120.2° |
| O3 | C11 | C13 | O4 | 55.9° | 63.2° |
| O3 | C11 | C12 | O2 | 172.6° | 177.5° |
| O3 | C11 | C13 | C14 | 175.2° | 176.9° |
| O3 | C11 | C13 | H1 | 67.5° | 57.0° |
| O3 | C11 | C12 | H9 | 65.7° | 57.6° |
| C20 | C21 | C18 | H4 | 180.0° | 179.3° |
| C20 | C21 | C18 | C16 | 0.6° | 0.5° |
| C20 | C21 | C18 | H11 | 179.4° | 179.5° |
| C21 | C20 | C25 | H15 | 89.8° | 90.0° |
| C21 | C20 | C25 | H16 | 30.3° | 150.0° |
| C21 | C20 | C25 | H17 | 150.3° | 30.0° |
| C17 | C16 | C18 | C21 | 1.3° | 0.0° |
| C17 | C16 | C18 | C12 | 178.2° | 180.0° |
| C17 | C16 | C12 | C11 | 12.1° | 100.0° |
| C17 | C16 | C12 | O2 | 105.8° | 140.0° |
| C17 | C16 | C12 | H9 | 136.8° | 20.1° |
| C17 | C16 | C18 | H11 | 178.7° | 180.0° |
| C27 | C32 | C29 | H23 | 180.0° | 180.0° |
| C27 | C32 | C29 | C30 | 179.9° | 180.0° |
| C32 | C29 | C30 | C31 | 133.3° | 90.0° |
| C29 | C32 | C27 | H18 | 179.2° | 180.0° |
| C32 | C29 | C30 | H19 | 12.9° | 150.0° |
| C32 | C29 | C30 | H20 | 106.3° | 30.0° |
| C32 | C29 | C33 | H24 | 179.0° | 179.8° |
| C29 | C30 | C31 | H19 | 120.4° | 120.0° |
| C29 | C30 | C31 | H20 | 120.4° | 119.9° |
| C29 | C30 | C31 | C34 | 158.5° | 180.0° |
| C29 | C30 | H19 | H20 | 118.8° | 120.0° |
| C29 | C30 | C31 | H21 | 81.0° | 60.0° |
| C29 | C30 | C31 | H22 | 38.0° | 60.0° |
| C30 | C29 | C32 | H23 | 0.1° | 0.0° |
| C30 | C29 | C33 | H24 | 0.1° | 0.1° |
| C21 | C18 | C16 | H11 | 180.0° | 179.9° |
| C21 | C18 | C16 | C12 | 179.5° | 180.0° |
| C18 | C16 | C12 | C11 | 169.7° | 80.0° |
| C18 | C16 | C12 | O2 | 72.3° | 40.0° |
| C18 | C16 | C17 | H3 | 178.3° | 180.0° |
| C16 | C18 | C21 | H4 | 179.4° | 179.8° |
| C18 | C16 | C12 | H9 | 45.1° | 160.0° |
| C16 | C12 | C11 | O2 | 113.6° | 120.1° |
| C16 | C12 | C11 | H9 | 124.7° | 120.0° |
| C16 | C12 | C11 | C13 | 178.7° | 177.6° |
| C16 | C12 | O2 | H9 | 116.2° | 120.0° |
| C16 | C12 | O2 | C15 | 169.6° | 178.9° |
| C12 | C16 | C17 | H3 | 0.3° | 0.0° |
| C16 | C12 | C11 | H8 | 63.2° | 57.7° |
| C12 | C16 | C18 | H11 | 0.5° | 0.0° |
| C30 | C31 | C34 | H21 | 120.5° | 119.9° |
| C30 | C31 | C34 | H22 | 120.5° | 119.9° |
| C30 | C31 | C34 | C35 | 44.2° | 180.0° |
| C31 | C30 | H19 | H20 | 118.9° | 120.0° |
| C30 | C31 | H21 | H22 | 118.5° | 120.0° |
| C30 | C31 | C34 | H25 | 165.2° | 60.0° |
| C30 | C31 | C34 | H26 | 76.7° | 60.0° |
| C12 | C11 | C13 | H8 | 115.7° | 119.8° |
| C12 | C11 | C13 | O4 | 179.0° | 176.9° |
| C11 | C12 | O2 | H9 | 120.6° | 119.9° |
| C12 | C11 | C13 | C14 | 61.8° | 56.9° |
| C11 | C12 | O2 | C15 | 67.2° | 61.1° |
| C12 | C11 | C13 | H1 | 55.5° | 62.9° |
| C12 | C11 | O3 | H36 | 180.0° | 180.0° |
| C11 | C13 | O4 | C14 | 116.0° | 119.7° |
| C11 | C13 | O4 | H1 | 122.3° | 120.2° |
| C13 | C11 | C12 | O2 | 65.1° | 57.5° |
| C11 | C13 | C14 | H1 | 117.3° | 119.9° |
| C11 | C13 | C14 | C15 | 61.3° | 57.0° |
| C11 | C13 | C14 | O5 | 176.9° | 176.9° |
| C13 | C11 | C12 | H9 | 56.6° | 62.4° |
| C11 | C13 | C14 | H10 | 55.7° | 62.9° |
| C13 | C11 | O3 | H36 | 61.4° | 60.3° |
| C11 | C13 | O4 | H37 | 180.0° | 179.7° |
| C31 | C34 | C35 | O6 | 4.1° | 0.0° |
| C31 | C34 | C35 | H25 | 120.9° | 120.0° |
| C31 | C34 | C35 | H26 | 121.0° | 120.0° |
| C31 | C34 | C35 | N8 | 176.7° | 180.0° |
| C34 | C31 | C30 | H19 | 38.1° | 60.0° |
| C34 | C31 | C30 | H20 | 81.1° | 60.0° |
| C34 | C31 | H21 | H22 | 118.5° | 120.1° |
| C31 | C34 | H25 | H26 | 117.1° | 120.0° |
| O6 | C35 | C34 | N8 | 179.2° | 179.9° |
| O6 | C35 | N8 | C26 | 1.4° | 0.0° |
| O6 | C35 | C34 | H25 | 116.9° | 120.0° |
| O6 | C35 | C34 | H26 | 125.0° | 120.0° |
| O6 | C35 | N8 | H33 | 178.5° | 180.0° |
| O4 | C13 | C14 | H1 | 122.9° | 120.2° |
| O4 | C13 | C14 | C15 | 178.9° | 176.9° |
| O4 | C13 | C14 | O5 | 57.0° | 63.1° |
| O4 | C13 | C11 | H8 | 65.4° | 57.0° |
| O4 | C13 | C14 | H10 | 64.2° | 57.0° |
| C12 | O2 | C15 | C14 | 62.9° | 61.1° |
| C12 | O2 | C15 | S1 | 177.6° | 178.9° |
| C12 | O2 | C15 | H2 | 59.9° | 58.9° |
| O2 | C12 | C11 | H8 | 50.5° | 62.3° |
| C13 | C14 | C15 | O2 | 60.5° | 57.6° |
| C13 | C14 | C15 | O5 | 124.5° | 119.9° |
| C13 | C14 | C15 | H10 | 116.9° | 119.9° |
| C13 | C14 | O5 | H10 | 120.2° | 120.2° |
| C13 | C14 | C15 | S1 | 176.6° | 177.6° |
| C13 | C14 | C15 | H2 | 63.7° | 62.4° |
| C14 | C13 | C11 | H8 | 53.9° | 62.9° |
| C14 | C13 | O4 | H37 | 64.0° | 60.0° |
| C13 | C14 | O5 | H38 | 180.0° | 180.0° |
| C38 | C26 | N8 | C35 | 56.5° | 60.0° |
| C38 | C26 | N8 | C37 | 123.0° | 120.0° |
| C38 | C26 | N8 | C36 | 120.1° | 120.0° |
| C38 | C26 | C37 | C36 | 117.7° | 120.0° |
| C38 | C26 | C36 | N9 | 45.6° | 155.0° |
| C38 | C26 | C36 | O7 | 134.3° | 25.0° |
| C38 | C26 | C37 | H27 | 180.0° | 60.0° |
| C38 | C26 | C37 | H28 | 60.0° | 60.0° |
| C38 | C26 | C37 | H29 | 60.0° | 180.0° |
| C26 | C38 | H30 | H31 | 120.0° | 120.0° |
| C26 | C38 | H30 | H32 | 120.0° | 120.0° |
| C26 | C38 | H31 | H32 | 120.0° | 120.0° |
| C38 | C26 | N8 | H33 | 123.5° | 120.0° |
| C34 | C35 | N8 | C26 | 179.3° | 180.0° |
| C35 | C34 | C31 | H21 | 76.2° | 60.1° |
| C35 | C34 | C31 | H22 | 164.7° | 60.0° |
| C35 | C34 | H25 | H26 | 117.1° | 120.0° |
| C34 | C35 | N8 | H33 | 0.7° | 0.1° |
| C35 | N8 | C26 | H33 | 180.0° | 179.9° |
| C35 | N8 | C26 | C37 | 66.6° | 60.0° |
| C35 | N8 | C26 | C36 | 176.6° | 179.9° |
| N8 | C35 | C34 | H25 | 62.3° | 60.1° |
| N8 | C35 | C34 | H26 | 55.8° | 60.0° |
| O2 | C15 | C14 | S1 | 116.0° | 120.0° |
| O2 | C15 | C14 | H2 | 124.2° | 120.0° |
| O2 | C15 | C14 | O5 | 174.9° | 177.5° |
| O2 | C15 | S1 | H2 | 121.3° | 120.1° |
| O2 | C15 | S1 | C23 | 39.7° | 70.0° |
| C15 | O2 | C12 | H9 | 53.4° | 58.8° |
| O2 | C15 | C14 | H10 | 56.4° | 62.3° |
| N8 | C26 | C37 | C36 | 117.6° | 120.0° |
| N8 | C26 | C36 | N9 | 78.3° | 35.0° |
| N8 | C26 | C36 | O7 | 101.8° | 145.0° |
| N8 | C26 | C37 | H27 | 55.3° | 180.0° |
| N8 | C26 | C37 | H28 | 64.6° | 60.0° |
| N8 | C26 | C37 | H29 | 175.4° | 60.0° |
| N8 | C26 | C38 | H30 | 180.0° | 180.0° |
| N8 | C26 | C38 | H31 | 60.0° | 60.0° |
| N8 | C26 | C38 | H32 | 60.0° | 60.0° |
| C15 | C14 | O5 | H10 | 117.5° | 120.1° |
| C14 | C15 | S1 | H2 | 121.7° | 120.0° |
| C14 | C15 | S1 | C23 | 156.6° | 170.0° |
| C15 | C14 | C13 | H1 | 56.0° | 62.9° |
| C15 | C14 | O5 | H38 | 57.7° | 60.3° |
| O5 | C14 | C15 | S1 | 58.9° | 62.5° |
| O5 | C14 | C13 | H1 | 65.8° | 57.0° |
| O5 | C14 | C15 | H2 | 60.8° | 57.5° |
| C37 | C26 | C36 | N9 | 165.6° | 85.0° |
| C37 | C26 | C36 | O7 | 14.3° | 95.0° |
| C26 | C37 | H27 | H28 | 120.0° | 120.0° |
| C26 | C37 | H27 | H29 | 120.0° | 120.0° |
| C26 | C37 | H28 | H29 | 120.0° | 120.1° |
| C37 | C26 | C38 | H30 | 59.2° | 60.0° |
| C37 | C26 | C38 | H31 | 60.8° | 180.0° |
| C37 | C26 | C38 | H32 | 179.2° | 60.0° |
| C37 | C26 | N8 | H33 | 113.5° | 120.0° |
| C26 | C36 | N9 | O7 | 179.9° | 179.9° |
| C36 | C26 | C37 | H27 | 62.3° | 60.0° |
| C36 | C26 | C37 | H28 | 177.7° | 180.0° |
| C36 | C26 | C37 | H29 | 57.8° | 60.0° |
| C36 | C26 | C38 | H30 | 58.9° | 59.9° |
| C36 | C26 | C38 | H31 | 178.9° | 60.0° |
| C36 | C26 | C38 | H32 | 61.1° | 179.9° |
| C36 | C26 | N8 | H33 | 3.4° | 0.0° |
| C26 | C36 | N9 | H34 | 145.4° | 0.1° |
| C26 | C36 | N9 | C39 | 34.7° | 179.9° |
| S1 | C15 | C14 | H10 | 59.6° | 57.7° |
| C15 | S1 | C23 | H12 | 180.0° | 180.0° |
| C15 | S1 | C23 | H13 | 60.0° | 60.0° |
| C15 | S1 | C23 | H14 | 60.0° | 60.0° |
| C36 | N9 | H34 | C39 | 180.0° | 180.0° |
| C36 | N9 | C39 | C40 | 90.0° | 180.0° |
| C36 | N9 | C39 | H35 | 90.0° | 60.0° |
| C36 | N9 | C39 | H39 | 90.0° | 60.0° |
| O7 | C36 | N9 | H34 | 34.7° | 180.0° |
| O7 | C36 | N9 | C39 | 145.3° | 0.0° |
| C23 | S1 | C15 | H2 | 81.6° | 50.0° |
| S1 | C23 | H12 | H13 | 120.0° | 120.0° |
| S1 | C23 | H12 | H14 | 120.0° | 120.0° |
| S1 | C23 | H13 | H14 | 120.0° | 120.0° |
| H1 | C13 | C11 | H8 | 171.2° | 177.2° |
| H1 | C13 | C14 | H10 | 173.0° | 177.2° |
| H1 | C13 | O4 | H37 | 57.7° | 60.1° |
| H2 | C15 | C14 | H10 | 179.4° | 177.7° |
| H4 | C21 | C18 | H11 | 0.6° | 0.2° |
| H7 | C28 | C33 | H24 | 0.7° | 0.0° |
| H8 | C11 | C12 | H9 | 172.2° | 177.8° |
| H8 | C11 | O3 | H36 | 58.8° | 59.9° |
| H10 | C14 | O5 | H38 | 59.8° | 59.8° |
| H12 | C23 | H13 | H14 | 120.0° | 120.0° |
| H15 | C25 | H16 | H17 | 120.0° | 120.0° |
| H18 | C27 | C32 | H23 | 0.8° | 0.0° |
| H19 | C30 | C31 | H21 | 158.6° | 180.0° |
| H19 | C30 | C31 | H22 | 82.4° | 60.0° |
| H20 | C30 | C31 | H21 | 39.3° | 59.9° |
| H20 | C30 | C31 | H22 | 158.4° | 180.0° |
| H21 | C31 | C34 | H25 | 44.7° | 180.0° |
| H21 | C31 | C34 | H26 | 162.8° | 59.9° |
| H22 | C31 | C34 | H25 | 74.3° | 59.9° |
| H22 | C31 | C34 | H26 | 43.8° | 180.0° |
| H27 | C37 | H28 | H29 | 120.0° | 120.0° |
| H30 | C38 | H31 | H32 | 120.0° | 120.0° |
| H34 | N9 | C39 | C40 | 90.0° | 0.0° |
| H34 | N9 | C39 | H35 | 90.0° | 120.0° |
| H34 | N9 | C39 | H39 | 90.0° | 120.0° |
| N9 | C39 | C40 | H35 | 90.0° | 120.0° |
| N9 | C39 | C40 | H39 | 90.0° | 120.0° |
| N9 | C39 | C40 | N41 | 90.0° | 180.0° |
| N9 | C39 | H35 | H39 | 90.0° | 120.0° |
| N9 | C39 | C40 | H40 | 90.0° | 60.0° |
| N9 | C39 | C40 | H41 | 90.0° | 60.1° |
| C39 | C40 | N41 | H40 | 90.0° | 120.0° |
| C39 | C40 | N41 | H41 | 90.0° | 120.0° |
| C39 | C40 | N41 | C42 | 90.0° | 66.1° |
| C39 | C40 | N41 | C43 | 90.0° | 170.0° |
| C40 | C39 | H35 | H39 | 90.0° | 120.0° |
| C39 | C40 | H40 | H41 | 90.0° | 120.1° |
| C40 | N41 | C42 | C43 | 90.0° | 123.9° |
| N41 | C40 | C39 | H35 | 90.0° | 60.0° |
| N41 | C40 | C39 | H39 | 90.0° | 60.0° |
| N41 | C40 | H40 | H41 | 90.0° | 119.9° |
| C40 | N41 | C42 | H42 | 90.0° | 60.0° |
| C40 | N41 | C42 | H43 | 90.0° | 180.0° |
| C40 | N41 | C42 | H44 | 90.0° | 60.0° |
| C40 | N41 | C43 | H45 | 90.0° | 60.0° |
| C40 | N41 | C43 | H46 | 90.0° | 180.0° |
| C40 | N41 | C43 | H47 | 90.0° | 60.0° |
| C42 | N41 | C40 | H40 | 90.0° | 54.0° |
| C42 | N41 | C40 | H41 | 90.0° | 173.9° |
| N41 | C42 | H42 | H43 | 90.0° | 120.0° |
| N41 | C42 | H42 | H44 | 90.0° | 120.0° |
| N41 | C42 | H43 | H44 | 90.0° | 120.0° |
| C42 | N41 | C43 | H45 | 90.0° | 176.1° |
| C42 | N41 | C43 | H46 | 90.0° | 56.1° |
| C42 | N41 | C43 | H47 | 90.0° | 63.9° |
| C43 | N41 | C40 | H40 | 90.0° | 70.0° |
| C43 | N41 | C40 | H41 | 90.0° | 50.0° |
| C43 | N41 | C42 | H42 | 90.0° | 64.0° |
| C43 | N41 | C42 | H43 | 90.0° | 56.1° |
| C43 | N41 | C42 | H44 | 90.0° | 176.0° |
| N41 | C43 | H45 | H46 | 90.0° | 120.0° |
| N41 | C43 | H45 | H47 | 90.0° | 120.0° |
| N41 | C43 | H46 | H47 | 90.0° | 120.0° |
| H35 | C39 | C40 | H40 | 90.0° | 180.0° |
| H35 | C39 | C40 | H41 | 90.0° | 60.0° |
| H39 | C39 | C40 | H40 | 90.0° | 60.0° |
| H39 | C39 | C40 | H41 | 90.0° | 179.9° |
| H42 | C42 | H43 | H44 | 90.0° | 120.0° |
| H45 | C43 | H46 | H47 | 90.0° | 120.0° |
