R3T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C15 | sing | 1.54Å | 1.56Å | |
| BR1 | C40 | sing | 1.97Å | 1.96Å | |
| C40 | C39 | sing | 1.51Å | 1.50Å | |
| O1 | C1 | sing | 1.44Å | 1.43Å | |
| C16 | C15 | sing | 1.52Å | 1.55Å | |
| C15 | C1 | sing | 1.52Å | 1.55Å | |
| C15 | C11 | sing | 1.49Å | 1.53Å | |
| O21 | C21 | doub | 1.21Å | 1.22Å | |
| C1 | C14 | sing | 1.52Å | 1.56Å | |
| C1 | C2 | sing | 1.54Å | 1.59Å | |
| O10 | C10 | sing | 1.42Å | 1.43Å | |
| C39 | O39 | doub | 1.21Å | 1.29Å | |
| C39 | N32 | sing | 1.35Å | 1.30Å | |
| C27 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | C22 | sing | 1.40Å | 1.39Å | Aromatic |
| O30 | C30 | doub | 1.21Å | 1.23Å | |
| C14 | C13 | sing | 1.52Å | 1.54Å | |
| C26 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.50Å | |
| C13 | O13 | sing | 1.46Å | 1.42Å | |
| C21 | C22 | sing | 1.48Å | 1.45Å | |
| C21 | O2 | sing | 1.35Å | 1.35Å | |
| C11 | C12 | doub | 1.33Å | 1.34Å | |
| C11 | C10 | sing | 1.50Å | 1.49Å | |
| C22 | C23 | doub | 1.40Å | 1.40Å | Aromatic |
| N32 | C32 | sing | 1.46Å | 1.46Å | |
| C12 | C18 | sing | 1.52Å | 1.50Å | |
| C10 | C9 | sing | 1.51Å | 1.52Å | |
| C2 | O2 | sing | 1.48Å | 1.42Å | |
| C2 | C3 | sing | 1.53Å | 1.60Å | |
| C30 | O13 | sing | 1.34Å | 1.35Å | |
| C30 | C31 | sing | 1.51Å | 1.50Å | |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| O9 | C9 | doub | 1.23Å | 1.22Å | |
| C9 | C8 | sing | 1.51Å | 1.55Å | |
| C32 | C31 | sing | 1.53Å | 1.54Å | |
| C32 | C33 | sing | 1.51Å | 1.51Å | |
| C31 | O31 | sing | 1.43Å | 1.42Å | |
| C3 | C8 | sing | 1.49Å | 1.59Å | |
| C3 | C4 | sing | 1.51Å | 1.60Å | |
| C8 | C19 | sing | 1.52Å | 1.55Å | |
| C8 | C7 | sing | 1.53Å | 1.55Å | |
| C38 | C33 | doub | 1.38Å | 1.40Å | Aromatic |
| C38 | C37 | sing | 1.38Å | 1.39Å | Aromatic |
| C33 | C34 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | O4 | sing | 1.46Å | 1.43Å | |
| C4 | C20 | sing | 1.53Å | 1.57Å | |
| C4 | C5 | sing | 1.51Å | 1.57Å | |
| O4 | C28 | sing | 1.34Å | 1.35Å | |
| C29 | C28 | sing | 1.51Å | 1.50Å | |
| C37 | C36 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | O5 | sing | 1.43Å | 1.44Å | |
| C7 | O7 | sing | 1.42Å | 1.44Å | |
| C7 | C6 | sing | 1.52Å | 1.54Å | |
| C28 | O28 | doub | 1.21Å | 1.21Å | |
| C34 | C35 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | O5 | sing | 1.42Å | 1.44Å | |
| C36 | C35 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H1 | sing | 1.10Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| O7 | H4 | sing | 0.97Å | 0.95Å | |
| C10 | H5 | sing | 1.12Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.10Å | 1.10Å | |
| C23 | H20 | sing | 1.08Å | 1.08Å | |
| C24 | H21 | sing | 1.08Å | 1.08Å | |
| C25 | H22 | sing | 1.08Å | 1.08Å | |
| C26 | H23 | sing | 1.08Å | 1.08Å | |
| C27 | H24 | sing | 1.08Å | 1.08Å | |
| C13 | H25 | sing | 1.09Å | 1.10Å | |
| C14 | H26 | sing | 1.09Å | 1.10Å | |
| C14 | H27 | sing | 1.10Å | 1.10Å | |
| C2 | H28 | sing | 1.08Å | 1.10Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H30 | sing | 1.09Å | 1.10Å | |
| C29 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.11Å | 1.10Å | |
| C31 | H33 | sing | 1.09Å | 1.10Å | |
| C32 | H34 | sing | 1.09Å | 1.10Å | |
| C34 | H35 | sing | 1.08Å | 1.08Å | |
| C35 | H36 | sing | 1.08Å | 1.08Å | |
| C36 | H37 | sing | 1.08Å | 1.08Å | |
| C37 | H38 | sing | 1.08Å | 1.08Å | |
| C38 | H39 | sing | 1.08Å | 1.08Å | |
| C40 | H40 | sing | 1.09Å | 1.10Å | |
| C40 | H41 | sing | 1.09Å | 1.10Å | |
| C7 | H42 | sing | 1.09Å | 1.10Å | |
| N32 | H43 | sing | 0.97Å | 1.00Å | |
| O1 | H44 | sing | 0.97Å | 0.95Å | |
| O10 | H45 | sing | 0.97Å | 0.95Å | |
| O31 | H46 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C15 | C16 | 95.2° | 106.0° |
| C17 | C15 | C1 | 116.3° | 109.1° |
| C17 | C15 | C11 | 111.4° | 109.6° |
| C15 | C17 | H9 | 109.5° | 109.5° |
| C15 | C17 | H10 | 109.5° | 109.5° |
| C15 | C17 | H11 | 109.5° | 109.5° |
| BR1 | C40 | C39 | 110.7° | 109.5° |
| BR1 | C40 | H40 | 109.1° | 109.5° |
| BR1 | C40 | H41 | 109.2° | 109.5° |
| C40 | C39 | O39 | 118.3° | 120.0° |
| C40 | C39 | N32 | 117.6° | 120.0° |
| C39 | C40 | H40 | 109.2° | 109.5° |
| C39 | C40 | H41 | 109.1° | 109.5° |
| O1 | C1 | C15 | 103.2° | 106.2° |
| O1 | C1 | C14 | 105.1° | 106.4° |
| O1 | C1 | C2 | 112.2° | 106.5° |
| C1 | O1 | H44 | 109.5° | 114.0° |
| C16 | C15 | C1 | 109.0° | 109.4° |
| C16 | C15 | C11 | 121.6° | 115.2° |
| C15 | C16 | H6 | 109.5° | 109.5° |
| C15 | C16 | H7 | 109.4° | 109.4° |
| C15 | C16 | H8 | 109.4° | 109.5° |
| C1 | C15 | C11 | 103.9° | 107.4° |
| C15 | C1 | C14 | 112.6° | 111.5° |
| C15 | C1 | C2 | 112.2° | 113.7° |
| C15 | C11 | C12 | 121.7° | 116.4° |
| C15 | C11 | C10 | 121.1° | 125.4° |
| O21 | C21 | C22 | 124.1° | 120.0° |
| O21 | C21 | O2 | 121.4° | 120.0° |
| C14 | C1 | C2 | 111.2° | 111.9° |
| C1 | C14 | C13 | 117.2° | 114.7° |
| C1 | C14 | H26 | 107.5° | 110.0° |
| C1 | C14 | H27 | 107.5° | 107.6° |
| C1 | C2 | O2 | 104.6° | 105.9° |
| C1 | C2 | C3 | 118.0° | 112.6° |
| C1 | C2 | H28 | 107.3° | 110.0° |
| O10 | C10 | C11 | 107.3° | 116.3° |
| O10 | C10 | C9 | 116.7° | 112.5° |
| O10 | C10 | H5 | 108.3° | 105.1° |
| C10 | O10 | H45 | 109.5° | 113.9° |
| O39 | C39 | N32 | 124.1° | 120.0° |
| C39 | N32 | C32 | 118.3° | 120.0° |
| C39 | N32 | H43 | 120.8° | 120.0° |
| C26 | C27 | C22 | 119.8° | 119.8° |
| C27 | C26 | C25 | 118.9° | 120.1° |
| C27 | C26 | H23 | 120.6° | 119.9° |
| C26 | C27 | H24 | 120.1° | 120.1° |
| C27 | C22 | C21 | 120.2° | 120.2° |
| C27 | C22 | C23 | 120.9° | 119.7° |
| C22 | C27 | H24 | 120.1° | 120.0° |
| O30 | C30 | O13 | 120.0° | 120.0° |
| O30 | C30 | C31 | 125.5° | 120.1° |
| C14 | C13 | C12 | 108.1° | 112.5° |
| C14 | C13 | O13 | 109.7° | 108.4° |
| C14 | C13 | H25 | 106.9° | 110.3° |
| C13 | C14 | H26 | 107.5° | 109.7° |
| C13 | C14 | H27 | 107.5° | 108.0° |
| C26 | C25 | C24 | 121.7° | 120.3° |
| C26 | C25 | H22 | 119.1° | 119.8° |
| C25 | C26 | H23 | 120.6° | 120.0° |
| C12 | C13 | O13 | 115.8° | 108.2° |
| C13 | C12 | C11 | 119.3° | 119.4° |
| C13 | C12 | C18 | 119.2° | 119.0° |
| C12 | C13 | H25 | 107.4° | 110.3° |
| C13 | O13 | C30 | 116.4° | 116.9° |
| O13 | C13 | H25 | 108.5° | 106.9° |
| C22 | C21 | O2 | 114.4° | 120.0° |
| C21 | C22 | C23 | 119.0° | 120.2° |
| C21 | O2 | C2 | 126.8° | 117.0° |
| C12 | C11 | C10 | 117.1° | 118.1° |
| C11 | C12 | C18 | 121.6° | 121.6° |
| C11 | C10 | C9 | 109.6° | 106.6° |
| C11 | C10 | H5 | 107.5° | 108.3° |
| C22 | C23 | C24 | 119.0° | 119.9° |
| C22 | C23 | H20 | 120.5° | 120.1° |
| N32 | C32 | C31 | 120.8° | 109.5° |
| N32 | C32 | C33 | 112.8° | 109.4° |
| N32 | C32 | H34 | 100.3° | 109.5° |
| C32 | N32 | H43 | 120.9° | 120.0° |
| C12 | C18 | H12 | 109.5° | 109.5° |
| C12 | C18 | H13 | 109.5° | 109.5° |
| C12 | C18 | H14 | 109.5° | 109.4° |
| C10 | C9 | O9 | 114.8° | 119.7° |
| C10 | C9 | C8 | 129.0° | 121.0° |
| C9 | C10 | H5 | 107.1° | 107.7° |
| O2 | C2 | C3 | 110.0° | 108.4° |
| O2 | C2 | H28 | 109.4° | 104.2° |
| C2 | C3 | C8 | 115.6° | 118.5° |
| C2 | C3 | C4 | 117.6° | 111.6° |
| C3 | C2 | H28 | 107.2° | 115.0° |
| C2 | C3 | H32 | 102.2° | 102.5° |
| O13 | C30 | C31 | 114.5° | 120.0° |
| C30 | C31 | C32 | 112.5° | 109.5° |
| C30 | C31 | O31 | 114.3° | 109.5° |
| C30 | C31 | H33 | 105.5° | 109.5° |
| C25 | C24 | C23 | 119.8° | 120.2° |
| C25 | C24 | H21 | 120.1° | 119.9° |
| C24 | C25 | H22 | 119.2° | 119.8° |
| C24 | C23 | H20 | 120.5° | 120.1° |
| C23 | C24 | H21 | 120.1° | 120.0° |
| O9 | C9 | C8 | 116.2° | 119.3° |
| C9 | C8 | C3 | 121.3° | 115.0° |
| C9 | C8 | C19 | 104.7° | 106.3° |
| C9 | C8 | C7 | 103.9° | 107.9° |
| C31 | C32 | C33 | 117.4° | 109.5° |
| C32 | C31 | O31 | 112.3° | 109.5° |
| C32 | C31 | H33 | 105.1° | 109.5° |
| C31 | C32 | H34 | 99.8° | 109.5° |
| C32 | C33 | C38 | 121.0° | 120.0° |
| C32 | C33 | C34 | 119.8° | 120.0° |
| C33 | C32 | H34 | 100.0° | 109.4° |
| O31 | C31 | H33 | 106.4° | 109.5° |
| C31 | O31 | H46 | 109.5° | 114.0° |
| C8 | C3 | C4 | 113.8° | 117.8° |
| C3 | C8 | C19 | 109.9° | 111.0° |
| C3 | C8 | C7 | 106.1° | 114.6° |
| C8 | C3 | H32 | 102.2° | 102.7° |
| C3 | C4 | O4 | 111.0° | 111.4° |
| C3 | C4 | C20 | 119.7° | 114.0° |
| C3 | C4 | C5 | 119.4° | 120.4° |
| C4 | C3 | H32 | 102.2° | 100.1° |
| C19 | C8 | C7 | 110.7° | 100.8° |
| C8 | C19 | H15 | 109.5° | 109.5° |
| C8 | C19 | H16 | 109.5° | 109.5° |
| C8 | C19 | H17 | 109.5° | 109.5° |
| C8 | C7 | O7 | 112.7° | 109.1° |
| C8 | C7 | C6 | 111.5° | 110.1° |
| C8 | C7 | H42 | 107.3° | 107.4° |
| C33 | C38 | C37 | 120.9° | 120.0° |
| C38 | C33 | C34 | 119.2° | 120.0° |
| C33 | C38 | H39 | 119.5° | 120.0° |
| C38 | C37 | C36 | 119.5° | 120.0° |
| C38 | C37 | H38 | 120.2° | 120.0° |
| C37 | C38 | H39 | 119.6° | 120.0° |
| C33 | C34 | C35 | 120.2° | 120.0° |
| C33 | C34 | H35 | 119.9° | 120.0° |
| O4 | C4 | C20 | 111.0° | 113.0° |
| O4 | C4 | C5 | 111.5° | 111.5° |
| C4 | O4 | C28 | 128.9° | 117.0° |
| C20 | C4 | C5 | 81.2° | 83.9° |
| C4 | C20 | O5 | 94.4° | 91.9° |
| C4 | C20 | H18 | 113.1° | 113.6° |
| C4 | C20 | H19 | 113.1° | 112.9° |
| C4 | C5 | C6 | 118.8° | 115.3° |
| C4 | C5 | O5 | 94.4° | 92.8° |
| C4 | C5 | H1 | 108.0° | 111.7° |
| O4 | C28 | C29 | 122.1° | 120.1° |
| O4 | C28 | O28 | 117.6° | 120.0° |
| C29 | C28 | O28 | 120.3° | 119.9° |
| C28 | C29 | H29 | 109.5° | 109.5° |
| C28 | C29 | H30 | 109.5° | 109.5° |
| C28 | C29 | H31 | 109.5° | 109.5° |
| C37 | C36 | C35 | 120.2° | 120.0° |
| C37 | C36 | H37 | 119.9° | 120.0° |
| C36 | C37 | H38 | 120.2° | 120.0° |
| C20 | O5 | C5 | 90.0° | 91.3° |
| O5 | C20 | H18 | 113.1° | 113.6° |
| O5 | C20 | H19 | 113.1° | 112.8° |
| O7 | C7 | C6 | 108.8° | 111.4° |
| C7 | O7 | H4 | 109.5° | 114.0° |
| O7 | C7 | H42 | 108.8° | 109.2° |
| C7 | C6 | C5 | 112.2° | 108.5° |
| C7 | C6 | H2 | 108.8° | 110.1° |
| C7 | C6 | H3 | 108.8° | 110.3° |
| C6 | C7 | H42 | 107.5° | 109.5° |
| C34 | C35 | C36 | 120.0° | 120.0° |
| C35 | C34 | H35 | 119.9° | 120.0° |
| C34 | C35 | H36 | 120.0° | 120.0° |
| C6 | C5 | O5 | 116.7° | 114.5° |
| C6 | C5 | H1 | 108.5° | 110.2° |
| C5 | C6 | H2 | 108.8° | 109.6° |
| C5 | C6 | H3 | 108.8° | 109.5° |
| O5 | C5 | H1 | 109.6° | 111.3° |
| C36 | C35 | H36 | 120.0° | 120.0° |
| C35 | C36 | H37 | 119.9° | 119.9° |
| H2 | C6 | H3 | 109.5° | 108.9° |
| H6 | C16 | H7 | 109.5° | 109.4° |
| H6 | C16 | H8 | 109.5° | 109.5° |
| H7 | C16 | H8 | 109.5° | 109.5° |
| H9 | C17 | H10 | 109.5° | 109.4° |
| H9 | C17 | H11 | 109.5° | 109.4° |
| H10 | C17 | H11 | 109.4° | 109.5° |
| H12 | C18 | H13 | 109.4° | 109.5° |
| H12 | C18 | H14 | 109.5° | 109.4° |
| H13 | C18 | H14 | 109.5° | 109.5° |
| H15 | C19 | H16 | 109.5° | 109.5° |
| H15 | C19 | H17 | 109.4° | 109.4° |
| H16 | C19 | H17 | 109.5° | 109.5° |
| H18 | C20 | H19 | 109.5° | 110.8° |
| H26 | C14 | H27 | 109.5° | 106.5° |
| H29 | C29 | H30 | 109.5° | 109.4° |
| H29 | C29 | H31 | 109.4° | 109.5° |
| H30 | C29 | H31 | 109.5° | 109.5° |
| H40 | C40 | H41 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C15 | C1 | O1 | 43.2° | 55.2° |
| C17 | C15 | C16 | C1 | 120.2° | 117.5° |
| C17 | C15 | C16 | C11 | 119.1° | 121.4° |
| C17 | C15 | C1 | C11 | 122.8° | 118.8° |
| C17 | C15 | C1 | C14 | 69.6° | 60.3° |
| C17 | C15 | C1 | C2 | 164.1° | 172.0° |
| C17 | C15 | C11 | C12 | 77.3° | 63.5° |
| C17 | C15 | C11 | C10 | 106.5° | 120.0° |
| C17 | C15 | C16 | H6 | 180.0° | 160.8° |
| C17 | C15 | C16 | H7 | 60.0° | 79.3° |
| C17 | C15 | C16 | H8 | 60.0° | 40.7° |
| C15 | C17 | H9 | H10 | 120.0° | 120.0° |
| C15 | C17 | H9 | H11 | 120.0° | 120.0° |
| C15 | C17 | H10 | H11 | 120.0° | 120.0° |
| BR1 | C40 | C39 | H40 | 120.2° | 120.0° |
| BR1 | C40 | C39 | H41 | 120.2° | 120.0° |
| BR1 | C40 | C39 | O39 | 74.9° | 0.0° |
| BR1 | C40 | C39 | N32 | 105.6° | 180.0° |
| BR1 | C40 | H40 | H41 | 119.4° | 120.0° |
| C40 | C39 | O39 | N32 | 179.4° | 180.0° |
| C40 | C39 | N32 | C32 | 166.7° | 175.1° |
| C39 | C40 | H40 | H41 | 119.4° | 120.0° |
| C40 | C39 | N32 | H43 | 13.3° | 4.9° |
| O1 | C1 | C15 | C16 | 62.9° | 60.3° |
| O1 | C1 | C15 | C14 | 112.8° | 115.6° |
| O1 | C1 | C15 | C2 | 120.9° | 116.8° |
| O1 | C1 | C15 | C11 | 166.0° | 174.0° |
| O1 | C1 | C14 | C2 | 121.6° | 115.9° |
| O1 | C1 | C14 | C13 | 126.7° | 131.9° |
| O1 | C1 | C2 | O2 | 49.8° | 56.5° |
| O1 | C1 | C2 | C3 | 172.5° | 174.8° |
| O1 | C1 | C14 | H26 | 112.2° | 103.9° |
| O1 | C1 | C14 | H27 | 5.6° | 11.8° |
| O1 | C1 | C2 | H28 | 66.4° | 55.5° |
| C16 | C15 | C1 | C11 | 131.0° | 125.7° |
| C16 | C15 | C1 | C14 | 175.7° | 175.9° |
| C16 | C15 | C1 | C2 | 58.0° | 56.5° |
| C16 | C15 | C11 | C12 | 171.8° | 177.0° |
| C16 | C15 | C11 | C10 | 4.4° | 0.6° |
| C15 | C16 | H6 | H7 | 120.0° | 119.9° |
| C15 | C16 | H6 | H8 | 120.0° | 120.0° |
| C15 | C16 | H7 | H8 | 120.0° | 120.0° |
| C16 | C15 | C17 | H9 | 180.0° | 49.5° |
| C16 | C15 | C17 | H10 | 60.0° | 70.5° |
| C16 | C15 | C17 | H11 | 60.0° | 169.5° |
| C15 | C1 | C14 | C2 | 126.8° | 128.6° |
| C15 | C1 | C14 | C13 | 15.1° | 16.5° |
| C1 | C15 | C11 | C12 | 48.7° | 54.9° |
| C1 | C15 | C11 | C10 | 127.5° | 121.6° |
| C15 | C1 | C2 | O2 | 165.4° | 173.1° |
| C15 | C1 | C2 | C3 | 71.9° | 68.5° |
| C1 | C15 | C16 | H6 | 59.8° | 43.3° |
| C1 | C15 | C16 | H7 | 179.8° | 163.2° |
| C1 | C15 | C16 | H8 | 60.2° | 76.7° |
| C1 | C15 | C17 | H9 | 65.8° | 68.1° |
| C1 | C15 | C17 | H10 | 54.2° | 171.9° |
| C1 | C15 | C17 | H11 | 174.2° | 51.9° |
| C15 | C1 | C14 | H26 | 136.2° | 140.7° |
| C15 | C1 | C14 | H27 | 106.0° | 103.7° |
| C15 | C1 | C2 | H28 | 49.2° | 61.1° |
| C15 | C1 | O1 | H44 | 119.1° | 179.0° |
| C11 | C15 | C1 | C14 | 53.2° | 58.4° |
| C11 | C15 | C1 | C2 | 73.1° | 69.2° |
| C15 | C11 | C10 | O10 | 60.1° | 20.4° |
| C15 | C11 | C12 | C13 | 1.5° | 6.2° |
| C15 | C11 | C12 | C10 | 176.3° | 176.7° |
| C15 | C11 | C12 | C18 | 178.7° | 176.3° |
| C15 | C11 | C10 | C9 | 67.5° | 105.9° |
| C15 | C11 | C10 | H5 | 176.4° | 138.4° |
| C11 | C15 | C16 | H6 | 60.9° | 77.8° |
| C11 | C15 | C16 | H7 | 59.2° | 42.1° |
| C11 | C15 | C16 | H8 | 179.2° | 162.2° |
| C11 | C15 | C17 | H9 | 53.0° | 174.5° |
| C11 | C15 | C17 | H10 | 173.0° | 54.5° |
| C11 | C15 | C17 | H11 | 67.0° | 65.5° |
| O21 | C21 | C22 | C27 | 1.6° | 179.7° |
| O21 | C21 | C22 | O2 | 178.3° | 179.9° |
| O21 | C21 | C22 | C23 | 179.3° | 0.1° |
| O21 | C21 | O2 | C2 | 7.2° | 0.0° |
| C1 | C14 | C13 | H26 | 121.1° | 124.3° |
| C1 | C14 | C13 | H27 | 121.1° | 119.9° |
| C1 | C14 | C13 | C12 | 33.4° | 30.2° |
| C1 | C14 | C13 | O13 | 160.6° | 149.7° |
| C14 | C1 | C2 | O2 | 67.6° | 59.4° |
| C14 | C1 | C2 | C3 | 55.1° | 58.9° |
| C1 | C14 | C13 | H25 | 82.0° | 93.5° |
| C1 | C14 | H26 | H27 | 116.5° | 116.3° |
| C14 | C1 | C2 | H28 | 176.2° | 171.4° |
| C14 | C1 | O1 | H44 | 122.8° | 60.1° |
| C2 | C1 | C14 | C13 | 111.7° | 112.2° |
| C1 | C2 | O2 | C21 | 84.2° | 90.0° |
| C1 | C2 | O2 | C3 | 127.7° | 121.1° |
| C1 | C2 | O2 | H28 | 114.7° | 116.0° |
| C1 | C2 | C3 | H28 | 121.2° | 127.1° |
| C1 | C2 | C3 | C8 | 97.1° | 102.1° |
| C1 | C2 | C3 | C4 | 123.9° | 116.3° |
| C2 | C1 | C14 | H26 | 9.4° | 12.0° |
| C2 | C1 | C14 | H27 | 127.2° | 127.7° |
| C1 | C2 | C3 | H32 | 13.0° | 10.0° |
| C2 | C1 | O1 | H44 | 1.8° | 59.5° |
| O10 | C10 | C11 | C12 | 123.5° | 163.2° |
| O10 | C10 | C11 | C9 | 127.6° | 126.3° |
| O10 | C10 | C11 | H5 | 116.3° | 118.0° |
| O10 | C10 | C9 | H5 | 121.5° | 115.3° |
| O10 | C10 | C9 | O9 | 15.5° | 103.9° |
| O10 | C10 | C9 | C8 | 163.8° | 75.4° |
| O39 | C39 | N32 | C32 | 12.7° | 4.8° |
| O39 | C39 | C40 | H40 | 164.9° | 120.0° |
| O39 | C39 | C40 | H41 | 45.2° | 120.0° |
| O39 | C39 | N32 | H43 | 167.3° | 175.1° |
| C39 | N32 | C32 | H43 | 180.0° | 179.9° |
| C39 | N32 | C32 | C31 | 88.8° | 153.2° |
| C39 | N32 | C32 | C33 | 124.8° | 86.8° |
| C39 | N32 | C32 | H34 | 19.2° | 33.2° |
| N32 | C39 | C40 | H40 | 14.6° | 60.0° |
| N32 | C39 | C40 | H41 | 134.2° | 59.9° |
| C26 | C27 | C22 | H24 | 180.0° | 179.3° |
| C27 | C26 | C25 | H23 | 180.0° | 179.7° |
| C26 | C27 | C22 | C21 | 179.4° | 179.7° |
| C26 | C27 | C22 | C23 | 0.4° | 0.7° |
| C27 | C26 | C25 | C24 | 0.2° | 0.4° |
| C27 | C26 | C25 | H22 | 179.8° | 179.7° |
| C22 | C27 | C26 | C25 | 0.3° | 0.7° |
| C27 | C22 | C21 | C23 | 179.0° | 179.7° |
| C27 | C22 | C21 | O2 | 176.7° | 0.3° |
| C27 | C22 | C23 | C24 | 0.3° | 0.4° |
| C27 | C22 | C23 | H20 | 179.7° | 179.7° |
| C22 | C27 | C26 | H23 | 179.7° | 179.7° |
| O30 | C30 | O13 | C13 | 12.3° | 0.0° |
| O30 | C30 | O13 | C31 | 179.9° | 180.0° |
| O30 | C30 | C31 | C32 | 113.6° | 115.0° |
| O30 | C30 | C31 | O31 | 15.9° | 5.0° |
| O30 | C30 | C31 | H33 | 132.4° | 125.0° |
| C14 | C13 | C12 | O13 | 123.6° | 119.7° |
| C14 | C13 | C12 | H25 | 115.0° | 123.7° |
| C14 | C13 | O13 | H25 | 116.4° | 119.0° |
| C14 | C13 | C12 | C11 | 43.8° | 37.9° |
| C14 | C13 | C12 | C18 | 136.5° | 139.7° |
| C14 | C13 | O13 | C30 | 156.4° | 147.8° |
| C13 | C14 | H26 | H27 | 116.5° | 116.7° |
| C26 | C25 | C24 | H22 | 180.0° | 179.9° |
| C26 | C25 | C24 | C23 | 0.2° | 0.1° |
| C26 | C25 | C24 | H21 | 179.8° | 180.0° |
| C25 | C26 | C27 | H24 | 179.7° | 180.0° |
| C12 | C13 | O13 | H25 | 120.8° | 118.8° |
| C13 | C12 | C11 | C18 | 179.8° | 177.5° |
| C13 | C12 | C11 | C10 | 177.8° | 170.6° |
| C12 | C13 | O13 | C30 | 80.8° | 90.0° |
| C13 | C12 | C18 | H12 | 180.0° | 87.6° |
| C13 | C12 | C18 | H13 | 60.0° | 32.5° |
| C13 | C12 | C18 | H14 | 60.0° | 152.5° |
| C12 | C13 | C14 | H26 | 87.7° | 94.1° |
| C12 | C13 | C14 | H27 | 154.5° | 150.1° |
| O13 | C13 | C12 | C11 | 167.3° | 157.6° |
| O13 | C13 | C12 | C18 | 12.9° | 20.0° |
| C13 | O13 | C30 | C31 | 167.6° | 180.0° |
| O13 | C13 | C14 | H26 | 39.5° | 25.4° |
| O13 | C13 | C14 | H27 | 78.3° | 90.4° |
| C22 | C21 | O2 | C2 | 174.5° | 180.0° |
| C21 | C22 | C23 | C24 | 179.4° | 180.0° |
| C21 | C22 | C23 | H20 | 0.6° | 0.1° |
| C21 | C22 | C27 | H24 | 0.6° | 0.3° |
| O2 | C21 | C22 | C23 | 2.4° | 180.0° |
| C21 | O2 | C2 | C3 | 148.1° | 148.9° |
| C21 | O2 | C2 | H28 | 30.5° | 26.0° |
| C12 | C11 | C10 | C9 | 108.8° | 70.5° |
| C12 | C11 | C10 | H5 | 7.2° | 45.2° |
| C11 | C12 | C18 | H12 | 0.2° | 89.9° |
| C11 | C12 | C18 | H13 | 120.2° | 150.0° |
| C11 | C12 | C18 | H14 | 119.8° | 30.0° |
| C11 | C12 | C13 | H25 | 71.3° | 85.8° |
| C10 | C11 | C12 | C18 | 2.4° | 6.9° |
| C11 | C10 | C9 | H5 | 116.3° | 116.1° |
| C11 | C10 | C9 | O9 | 137.7° | 127.5° |
| C11 | C10 | C9 | C8 | 41.6° | 53.2° |
| C11 | C10 | O10 | H45 | 130.7° | 176.6° |
| C22 | C23 | C24 | C25 | 0.2° | 0.1° |
| C22 | C23 | C24 | H20 | 180.0° | 179.9° |
| C22 | C23 | C24 | H21 | 179.7° | 180.0° |
| C23 | C22 | C27 | H24 | 179.6° | 180.0° |
| N32 | C32 | C31 | C30 | 47.4° | 57.8° |
| N32 | C32 | C31 | C33 | 144.9° | 120.0° |
| N32 | C32 | C31 | H34 | 108.3° | 120.1° |
| N32 | C32 | C33 | H34 | 105.8° | 120.0° |
| N32 | C32 | C31 | O31 | 83.2° | 62.2° |
| N32 | C32 | C33 | C38 | 32.8° | 42.1° |
| N32 | C32 | C33 | C34 | 147.7° | 137.6° |
| N32 | C32 | C31 | H33 | 161.6° | 177.8° |
| C12 | C18 | H12 | H13 | 120.0° | 120.1° |
| C12 | C18 | H12 | H14 | 120.0° | 119.9° |
| C12 | C18 | H13 | H14 | 120.0° | 120.0° |
| C18 | C12 | C13 | H25 | 108.5° | 96.6° |
| C10 | C9 | O9 | C8 | 179.4° | 179.3° |
| C10 | C9 | C8 | C3 | 35.8° | 66.6° |
| C10 | C9 | C8 | C19 | 160.6° | 56.6° |
| C10 | C9 | C8 | C7 | 83.2° | 164.1° |
| C9 | C10 | O10 | H45 | 7.3° | 60.0° |
| O2 | C2 | C3 | H28 | 118.9° | 116.1° |
| O2 | C2 | C3 | C8 | 143.0° | 141.1° |
| O2 | C2 | C3 | C4 | 4.0° | 0.5° |
| O2 | C2 | C3 | H32 | 106.9° | 106.8° |
| C2 | C3 | C8 | C9 | 56.6° | 105.8° |
| C2 | C3 | C8 | C4 | 140.5° | 139.2° |
| C2 | C3 | C8 | H32 | 110.1° | 112.0° |
| C2 | C3 | C4 | H32 | 111.0° | 107.9° |
| C2 | C3 | C8 | C19 | 65.8° | 14.9° |
| C2 | C3 | C8 | C7 | 174.5° | 128.3° |
| C2 | C3 | C4 | O4 | 78.6° | 71.8° |
| C2 | C3 | C4 | C20 | 52.7° | 57.6° |
| C2 | C3 | C4 | C5 | 149.5° | 154.9° |
| O13 | C30 | C31 | C32 | 66.5° | 65.0° |
| O13 | C30 | C31 | O31 | 164.0° | 175.0° |
| C30 | O13 | C13 | H25 | 40.0° | 28.8° |
| O13 | C30 | C31 | H33 | 47.5° | 55.0° |
| C30 | C31 | C32 | O31 | 130.6° | 120.0° |
| C30 | C31 | C32 | H33 | 114.2° | 120.0° |
| C30 | C31 | C32 | C33 | 167.8° | 177.7° |
| C30 | C31 | O31 | H33 | 116.0° | 120.0° |
| C30 | C31 | C32 | H34 | 61.0° | 62.3° |
| C30 | C31 | O31 | H46 | 6.4° | 64.0° |
| C25 | C24 | C23 | H21 | 180.0° | 179.9° |
| C25 | C24 | C23 | H20 | 179.8° | 180.0° |
| C24 | C25 | C26 | H23 | 179.8° | 180.0° |
| C23 | C24 | C25 | H22 | 179.8° | 180.0° |
| O9 | C9 | C8 | C3 | 143.5° | 114.1° |
| O9 | C9 | C8 | C19 | 18.6° | 122.7° |
| O9 | C9 | C8 | C7 | 97.5° | 15.2° |
| O9 | C9 | C10 | H5 | 106.1° | 11.5° |
| C9 | C8 | C3 | C19 | 122.4° | 120.7° |
| C9 | C8 | C3 | C7 | 117.9° | 125.9° |
| C9 | C8 | C3 | C4 | 162.9° | 114.9° |
| C9 | C8 | C19 | C7 | 111.3° | 112.5° |
| C9 | C8 | C7 | O7 | 36.5° | 159.0° |
| C9 | C8 | C7 | C6 | 159.2° | 78.4° |
| C8 | C9 | C10 | H5 | 74.7° | 169.3° |
| C9 | C8 | C19 | H15 | 180.0° | 40.6° |
| C9 | C8 | C19 | H16 | 60.0° | 160.6° |
| C9 | C8 | C19 | H17 | 60.0° | 79.4° |
| C9 | C8 | C3 | H32 | 53.6° | 6.2° |
| C9 | C8 | C7 | H42 | 83.3° | 40.8° |
| C31 | C32 | C33 | H34 | 106.6° | 120.0° |
| C32 | C31 | O31 | H33 | 114.4° | 120.0° |
| C31 | C32 | C33 | C38 | 114.8° | 77.9° |
| C31 | C32 | C33 | C34 | 64.7° | 102.4° |
| C31 | C32 | N32 | H43 | 91.2° | 26.7° |
| C32 | C31 | O31 | H46 | 123.2° | 56.0° |
| C33 | C32 | C31 | O31 | 61.7° | 57.7° |
| C32 | C33 | C38 | C34 | 179.5° | 179.7° |
| C32 | C33 | C38 | C37 | 179.8° | 179.8° |
| C32 | C33 | C34 | C35 | 179.8° | 180.0° |
| C33 | C32 | C31 | H33 | 53.5° | 62.2° |
| C32 | C33 | C34 | H35 | 0.2° | 0.0° |
| C32 | C33 | C38 | H39 | 0.2° | 0.1° |
| C33 | C32 | N32 | H43 | 55.2° | 93.3° |
| O31 | C31 | C32 | H34 | 168.5° | 177.7° |
| C8 | C3 | C4 | H32 | 109.4° | 110.2° |
| C3 | C8 | C19 | C7 | 116.9° | 121.8° |
| C8 | C3 | C4 | O4 | 141.7° | 146.3° |
| C8 | C3 | C4 | C20 | 86.9° | 84.3° |
| C8 | C3 | C4 | C5 | 9.9° | 13.0° |
| C3 | C8 | C7 | O7 | 165.4° | 71.4° |
| C3 | C8 | C7 | C6 | 71.8° | 51.1° |
| C3 | C8 | C19 | H15 | 48.2° | 85.1° |
| C3 | C8 | C19 | H16 | 168.2° | 34.9° |
| C3 | C8 | C19 | H17 | 71.8° | 154.9° |
| C8 | C3 | C2 | H28 | 24.0° | 25.0° |
| C3 | C8 | C7 | H42 | 45.6° | 170.3° |
| C4 | C3 | C8 | C19 | 74.6° | 124.4° |
| C4 | C3 | C8 | C7 | 45.1° | 11.0° |
| C3 | C4 | O4 | C20 | 135.7° | 129.9° |
| C3 | C4 | O4 | C5 | 135.8° | 137.6° |
| C3 | C4 | C20 | C5 | 118.9° | 120.6° |
| C3 | C4 | O4 | C28 | 78.8° | 180.0° |
| C3 | C4 | C20 | O5 | 118.9° | 121.3° |
| C3 | C4 | C5 | C6 | 4.7° | 3.8° |
| C3 | C4 | C5 | O5 | 119.1° | 115.0° |
| C3 | C4 | C5 | H1 | 128.6° | 130.6° |
| C3 | C4 | C20 | H18 | 1.5° | 4.4° |
| C3 | C4 | C20 | H19 | 123.7° | 122.8° |
| C4 | C3 | C2 | H28 | 114.9° | 116.6° |
| C19 | C8 | C7 | O7 | 75.4° | 47.8° |
| C19 | C8 | C7 | C6 | 47.4° | 170.3° |
| C8 | C19 | H15 | H16 | 120.0° | 120.0° |
| C8 | C19 | H15 | H17 | 120.0° | 120.0° |
| C8 | C19 | H16 | H17 | 120.0° | 120.1° |
| C19 | C8 | C3 | H32 | 176.0° | 126.9° |
| C19 | C8 | C7 | H42 | 164.9° | 70.5° |
| C8 | C7 | O7 | C6 | 124.2° | 121.8° |
| C8 | C7 | O7 | H42 | 118.9° | 117.1° |
| C8 | C7 | C6 | H42 | 117.4° | 117.9° |
| C8 | C7 | C6 | C5 | 58.3° | 66.7° |
| C8 | C7 | C6 | H2 | 178.7° | 173.4° |
| C8 | C7 | C6 | H3 | 62.1° | 53.2° |
| C8 | C7 | O7 | H4 | 6.2° | 178.2° |
| C7 | C8 | C19 | H15 | 68.7° | 153.1° |
| C7 | C8 | C19 | H16 | 51.3° | 86.9° |
| C7 | C8 | C19 | H17 | 171.3° | 33.1° |
| C7 | C8 | C3 | H32 | 64.3° | 119.7° |
| C33 | C38 | C37 | H39 | 180.0° | 179.8° |
| C33 | C38 | C37 | C36 | 0.2° | 0.5° |
| C38 | C33 | C34 | C35 | 0.3° | 0.2° |
| C38 | C33 | C32 | H34 | 138.6° | 162.1° |
| C38 | C33 | C34 | H35 | 179.7° | 179.8° |
| C33 | C38 | C37 | H38 | 179.8° | 179.7° |
| C37 | C38 | C33 | C34 | 0.3° | 0.5° |
| C38 | C37 | C36 | H38 | 180.0° | 179.8° |
| C38 | C37 | C36 | C35 | 0.0° | 0.2° |
| C38 | C37 | C36 | H37 | 180.0° | 179.8° |
| C33 | C34 | C35 | H35 | 180.0° | 180.0° |
| C33 | C34 | C35 | C36 | 0.1° | 0.0° |
| C34 | C33 | C32 | H34 | 41.9° | 17.6° |
| C33 | C34 | C35 | H36 | 179.8° | 179.9° |
| C34 | C33 | C38 | H39 | 179.7° | 179.7° |
| O4 | C4 | C20 | C5 | 109.7° | 110.8° |
| C4 | O4 | C28 | C29 | 167.8° | 180.0° |
| O4 | C4 | C20 | O5 | 109.8° | 110.1° |
| C4 | O4 | C28 | O28 | 12.1° | 0.0° |
| O4 | C4 | C5 | C6 | 126.9° | 129.6° |
| O4 | C4 | C5 | O5 | 109.3° | 111.6° |
| O4 | C4 | C5 | H1 | 3.0° | 2.7° |
| O4 | C4 | C20 | H18 | 132.8° | 133.0° |
| O4 | C4 | C20 | H19 | 7.6° | 5.7° |
| O4 | C4 | C3 | H32 | 32.3° | 36.1° |
| C20 | C4 | O4 | C28 | 145.5° | 50.1° |
| C4 | C20 | O5 | H18 | 117.4° | 116.8° |
| C4 | C20 | O5 | H19 | 117.4° | 115.9° |
| C20 | C4 | C5 | C6 | 123.9° | 118.1° |
| C20 | C4 | C5 | O5 | 0.1° | 0.7° |
| C20 | C4 | C5 | H1 | 112.2° | 115.0° |
| C4 | C20 | H18 | H19 | 127.1° | 128.3° |
| C20 | C4 | C3 | H32 | 163.7° | 165.4° |
| C5 | C4 | O4 | C28 | 56.9° | 42.4° |
| C4 | C5 | C6 | C7 | 18.2° | 42.6° |
| C4 | C5 | C6 | O5 | 112.0° | 106.0° |
| C4 | C5 | C6 | H1 | 123.7° | 127.6° |
| C4 | C5 | O5 | H1 | 110.9° | 114.6° |
| C4 | C5 | C6 | H2 | 138.7° | 162.8° |
| C4 | C5 | C6 | H3 | 102.2° | 77.9° |
| C5 | C4 | C20 | H18 | 117.5° | 116.2° |
| C5 | C4 | C20 | H19 | 117.3° | 116.6° |
| C5 | C4 | C3 | H32 | 99.5° | 97.3° |
| O4 | C28 | C29 | O28 | 179.9° | 180.0° |
| O4 | C28 | C29 | H29 | 179.9° | 89.9° |
| O4 | C28 | C29 | H30 | 60.1° | 30.0° |
| O4 | C28 | C29 | H31 | 60.0° | 150.0° |
| C28 | C29 | H29 | H30 | 120.0° | 119.9° |
| C28 | C29 | H29 | H31 | 120.0° | 120.1° |
| C28 | C29 | H30 | H31 | 120.0° | 120.0° |
| C37 | C36 | C35 | C34 | 0.0° | 0.0° |
| C37 | C36 | C35 | H37 | 180.0° | 179.9° |
| C37 | C36 | C35 | H36 | 180.0° | 179.9° |
| C36 | C37 | C38 | H39 | 179.8° | 179.7° |
| C20 | O5 | C5 | C6 | 125.5° | 118.8° |
| C20 | O5 | C5 | H1 | 110.8° | 115.4° |
| O5 | C20 | H18 | H19 | 127.1° | 128.3° |
| O7 | C7 | C6 | H42 | 117.7° | 120.8° |
| O7 | C7 | C6 | C5 | 176.8° | 54.5° |
| O7 | C7 | C6 | H2 | 56.4° | 65.4° |
| O7 | C7 | C6 | H3 | 62.8° | 174.5° |
| C7 | C6 | C5 | H2 | 120.4° | 120.2° |
| C7 | C6 | C5 | H3 | 120.4° | 120.5° |
| C7 | C6 | C5 | O5 | 130.3° | 63.4° |
| C7 | C6 | C5 | H1 | 105.4° | 170.2° |
| C7 | C6 | H2 | H3 | 118.8° | 121.0° |
| C6 | C7 | O7 | H4 | 130.4° | 60.0° |
| O28 | C28 | C29 | H29 | 0.0° | 90.0° |
| O28 | C28 | C29 | H30 | 120.0° | 150.1° |
| O28 | C28 | C29 | H31 | 120.0° | 30.0° |
| C34 | C35 | C36 | H36 | 180.0° | 179.9° |
| C34 | C35 | C36 | H37 | 180.0° | 179.9° |
| C6 | C5 | O5 | H1 | 123.7° | 125.9° |
| C5 | C6 | H2 | H3 | 118.7° | 119.7° |
| C5 | C6 | C7 | H42 | 59.1° | 175.3° |
| O5 | C5 | C6 | H2 | 109.3° | 56.8° |
| O5 | C5 | C6 | H3 | 9.8° | 176.2° |
| C5 | O5 | C20 | H18 | 117.5° | 116.1° |
| C5 | O5 | C20 | H19 | 117.4° | 116.7° |
| C36 | C35 | C34 | H35 | 179.9° | 180.0° |
| C35 | C36 | C37 | H38 | 180.0° | 180.0° |
| H1 | C5 | C6 | H2 | 15.0° | 69.6° |
| H1 | C5 | C6 | H3 | 134.1° | 49.7° |
| H2 | C6 | C7 | H42 | 61.3° | 55.5° |
| H3 | C6 | C7 | H42 | 179.5° | 64.7° |
| H4 | O7 | C7 | H42 | 112.7° | 61.0° |
| H5 | C10 | O10 | H45 | 113.6° | 56.9° |
| H6 | C16 | H7 | H8 | 120.0° | 120.0° |
| H9 | C17 | H10 | H11 | 120.0° | 119.9° |
| H12 | C18 | H13 | H14 | 120.0° | 120.0° |
| H15 | C19 | H16 | H17 | 119.9° | 119.9° |
| H20 | C23 | C24 | H21 | 0.3° | 0.1° |
| H21 | C24 | C25 | H22 | 0.2° | 0.1° |
| H22 | C25 | C26 | H23 | 0.2° | 0.1° |
| H23 | C26 | C27 | H24 | 0.4° | 0.3° |
| H25 | C13 | C14 | H26 | 156.9° | 142.2° |
| H25 | C13 | C14 | H27 | 39.1° | 26.4° |
| H28 | C2 | C3 | H32 | 134.2° | 137.1° |
| H29 | C29 | H30 | H31 | 120.0° | 120.0° |
| H33 | C31 | C32 | H34 | 53.2° | 57.7° |
| H33 | C31 | O31 | H46 | 122.4° | 176.0° |
| H34 | C32 | N32 | H43 | 160.8° | 146.8° |
| H35 | C34 | C35 | H36 | 0.1° | 0.1° |
| H36 | C35 | C36 | H37 | 0.0° | 0.0° |
| H37 | C36 | C37 | H38 | 0.0° | 0.0° |
| H38 | C37 | C38 | H39 | 0.2° | 0.1° |
