U5I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O53 | C52 | doub | 1.21Å | 1.26Å | |
| C50 | C49 | doub | 1.39Å | 1.39Å | Aromatic |
| C50 | C51 | sing | 1.36Å | 1.40Å | Aromatic |
| C49 | C48 | sing | 1.36Å | 1.39Å | Aromatic |
| C51 | C44 | doub | 1.41Å | 1.39Å | Aromatic |
| C48 | C43 | doub | 1.40Å | 1.41Å | Aromatic |
| C52 | O54 | sing | 1.35Å | 1.27Å | |
| C52 | C38 | sing | 1.48Å | 1.48Å | |
| C39 | C38 | doub | 1.39Å | 1.41Å | Aromatic |
| C39 | C40 | sing | 1.39Å | 1.40Å | Aromatic |
| C44 | C43 | sing | 1.42Å | 1.42Å | Aromatic |
| C44 | N45 | sing | 1.34Å | 1.35Å | Aromatic |
| C43 | C42 | sing | 1.42Å | 1.39Å | Aromatic |
| C38 | C37 | sing | 1.40Å | 1.40Å | Aromatic |
| N45 | C46 | doub | 1.31Å | 1.36Å | Aromatic |
| C42 | C40 | sing | 1.48Å | 1.47Å | |
| C42 | C47 | doub | 1.39Å | 1.39Å | Aromatic |
| C40 | C41 | doub | 1.40Å | 1.39Å | Aromatic |
| C46 | C47 | sing | 1.39Å | 1.38Å | Aromatic |
| C37 | C36 | doub | 1.39Å | 1.40Å | Aromatic |
| C41 | C36 | sing | 1.39Å | 1.39Å | Aromatic |
| C36 | N35 | sing | 1.40Å | 1.41Å | |
| C25 | C26 | sing | 1.53Å | 1.52Å | |
| C25 | O24 | sing | 1.43Å | 1.43Å | |
| C26 | O34 | sing | 1.43Å | 1.42Å | |
| O24 | C23 | sing | 1.43Å | 1.41Å | |
| O34 | C31 | sing | 1.36Å | 1.40Å | |
| N35 | C33 | sing | 1.46Å | 1.45Å | |
| C31 | C30 | doub | 1.39Å | 1.39Å | Aromatic |
| C31 | C32 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.53Å | 1.52Å | |
| C33 | C32 | sing | 1.51Å | 1.48Å | |
| C30 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
| C32 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C29 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | O21 | sing | 1.43Å | 1.42Å | |
| C27 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| O21 | C55 | sing | 1.43Å | 1.42Å | |
| C55 | C56 | sing | 1.53Å | 1.52Å | |
| C56 | O57 | sing | 1.43Å | 1.42Å | |
| O57 | C58 | sing | 1.36Å | 1.39Å | |
| C59 | C58 | doub | 1.39Å | 1.39Å | Aromatic |
| C59 | C60 | sing | 1.38Å | 1.39Å | Aromatic |
| C58 | C63 | sing | 1.39Å | 1.39Å | Aromatic |
| C60 | C61 | doub | 1.38Å | 1.40Å | Aromatic |
| C64 | C63 | sing | 1.51Å | 1.49Å | |
| C64 | N1 | sing | 1.46Å | 1.45Å | |
| C63 | C62 | doub | 1.38Å | 1.40Å | Aromatic |
| C61 | C62 | sing | 1.38Å | 1.40Å | Aromatic |
| N1 | C2 | sing | 1.40Å | 1.40Å | |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| O19 | C18 | doub | 1.21Å | 1.26Å | |
| C4 | C18 | sing | 1.48Å | 1.49Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | O20 | sing | 1.35Å | 1.25Å | |
| C6 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | C8 | sing | 1.48Å | 1.46Å | |
| C8 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C9 | sing | 1.50Å | 1.41Å | |
| C14 | C15 | sing | 1.50Å | 1.39Å | |
| C9 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.30Å | 1.39Å | |
| C12 | N11 | doub | 1.32Å | 1.35Å | Aromatic |
| C10 | N11 | sing | 1.33Å | 1.35Å | Aromatic |
| C10 | C17 | sing | 1.50Å | 1.39Å | |
| C16 | C17 | sing | 1.50Å | 1.40Å | |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C25 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| C26 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.08Å | 1.08Å | |
| C28 | H18 | sing | 1.08Å | 1.08Å | |
| C29 | H19 | sing | 1.08Å | 1.08Å | |
| C3 | H20 | sing | 1.08Å | 1.08Å | |
| C30 | H21 | sing | 1.08Å | 1.08Å | |
| C33 | H22 | sing | 1.09Å | 1.10Å | |
| C33 | H23 | sing | 1.09Å | 1.10Å | |
| C37 | H24 | sing | 1.08Å | 1.08Å | |
| C39 | H25 | sing | 1.08Å | 1.08Å | |
| C41 | H26 | sing | 1.08Å | 1.08Å | |
| C46 | H27 | sing | 1.08Å | 1.08Å | |
| C47 | H28 | sing | 1.08Å | 1.08Å | |
| C48 | H29 | sing | 1.08Å | 1.08Å | |
| C49 | H30 | sing | 1.08Å | 1.08Å | |
| C5 | H31 | sing | 1.08Å | 1.08Å | |
| C50 | H32 | sing | 1.08Å | 1.08Å | |
| C51 | H33 | sing | 1.08Å | 1.08Å | |
| C55 | H34 | sing | 1.09Å | 1.10Å | |
| C55 | H35 | sing | 1.09Å | 1.10Å | |
| C56 | H36 | sing | 1.09Å | 1.10Å | |
| C56 | H37 | sing | 1.09Å | 1.10Å | |
| C59 | H38 | sing | 1.08Å | 1.08Å | |
| C60 | H39 | sing | 1.08Å | 1.08Å | |
| C61 | H40 | sing | 1.08Å | 1.08Å | |
| C62 | H41 | sing | 1.08Å | 1.08Å | |
| C64 | H42 | sing | 1.09Å | 1.10Å | |
| C64 | H43 | sing | 1.09Å | 1.10Å | |
| C7 | H44 | sing | 1.08Å | 1.08Å | |
| N1 | H45 | sing | 0.97Å | 1.00Å | |
| N35 | H46 | sing | 0.97Å | 1.00Å | |
| O20 | H47 | sing | 0.97Å | 0.95Å | |
| O54 | H48 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O53 | C52 | O54 | 127.4° | 120.0° |
| O53 | C52 | C38 | 115.5° | 120.0° |
| C49 | C50 | C51 | 120.5° | 121.0° |
| C50 | C49 | C48 | 119.5° | 120.9° |
| C50 | C49 | H30 | 120.3° | 119.6° |
| C49 | C50 | H32 | 119.8° | 119.5° |
| C50 | C51 | C44 | 121.6° | 119.7° |
| C51 | C50 | H32 | 119.7° | 119.5° |
| C50 | C51 | H33 | 119.2° | 120.1° |
| C49 | C48 | C43 | 119.8° | 119.6° |
| C49 | C48 | H29 | 120.1° | 120.3° |
| C48 | C49 | H30 | 120.3° | 119.6° |
| C51 | C44 | C43 | 117.5° | 119.1° |
| C51 | C44 | N45 | 119.1° | 120.9° |
| C44 | C51 | H33 | 119.2° | 120.2° |
| C48 | C43 | C44 | 121.1° | 119.7° |
| C48 | C43 | C42 | 120.4° | 121.4° |
| C43 | C48 | H29 | 120.1° | 120.1° |
| O54 | C52 | C38 | 117.0° | 120.0° |
| C52 | O54 | H48 | 109.5° | 117.0° |
| C52 | C38 | C39 | 121.6° | 120.1° |
| C52 | C38 | C37 | 117.2° | 120.0° |
| C38 | C39 | C40 | 119.0° | 119.9° |
| C39 | C38 | C37 | 121.3° | 119.9° |
| C38 | C39 | H25 | 120.5° | 120.0° |
| C39 | C40 | C42 | 129.2° | 120.0° |
| C39 | C40 | C41 | 118.5° | 119.9° |
| C40 | C39 | H25 | 120.5° | 120.1° |
| C43 | C44 | N45 | 123.4° | 120.0° |
| C44 | C43 | C42 | 118.4° | 118.9° |
| C44 | N45 | C46 | 116.8° | 121.7° |
| C43 | C42 | C40 | 123.9° | 121.1° |
| C43 | C42 | C47 | 118.1° | 117.8° |
| C38 | C37 | C36 | 119.9° | 120.0° |
| C38 | C37 | H24 | 120.1° | 120.0° |
| N45 | C46 | C47 | 123.3° | 121.9° |
| N45 | C46 | H27 | 118.3° | 119.0° |
| C40 | C42 | C47 | 117.9° | 121.1° |
| C42 | C40 | C41 | 112.3° | 120.0° |
| C42 | C47 | C46 | 120.0° | 119.6° |
| C42 | C47 | H28 | 120.0° | 120.2° |
| C40 | C41 | C36 | 123.2° | 120.1° |
| C40 | C41 | H26 | 118.4° | 119.9° |
| C47 | C46 | H27 | 118.3° | 119.1° |
| C46 | C47 | H28 | 120.0° | 120.2° |
| C37 | C36 | C41 | 118.1° | 120.1° |
| C37 | C36 | N35 | 124.7° | 119.9° |
| C36 | C37 | H24 | 120.1° | 119.9° |
| C41 | C36 | N35 | 117.2° | 119.9° |
| C36 | C41 | H26 | 118.4° | 120.0° |
| C36 | N35 | C33 | 111.4° | 120.0° |
| C36 | N35 | H46 | 109.0° | 120.0° |
| C26 | C25 | O24 | 111.9° | 109.5° |
| C25 | C26 | O34 | 108.5° | 109.5° |
| C26 | C25 | H13 | 108.9° | 109.5° |
| C26 | C25 | H14 | 108.9° | 109.5° |
| C25 | C26 | H15 | 109.7° | 109.5° |
| C25 | C26 | H16 | 109.7° | 109.5° |
| C25 | O24 | C23 | 108.7° | 114.0° |
| O24 | C25 | H13 | 108.8° | 109.5° |
| O24 | C25 | H14 | 108.9° | 109.5° |
| C26 | O34 | C31 | 107.5° | 117.0° |
| O34 | C26 | H15 | 109.7° | 109.4° |
| O34 | C26 | H16 | 109.7° | 109.5° |
| O24 | C23 | C22 | 108.5° | 109.5° |
| O24 | C23 | H11 | 109.7° | 109.4° |
| O24 | C23 | H12 | 109.7° | 109.5° |
| O34 | C31 | C30 | 122.9° | 120.1° |
| O34 | C31 | C32 | 116.5° | 120.0° |
| N35 | C33 | C32 | 118.4° | 109.5° |
| N35 | C33 | H22 | 107.2° | 109.5° |
| N35 | C33 | H23 | 107.2° | 109.5° |
| C33 | N35 | H46 | 109.0° | 120.0° |
| C30 | C31 | C32 | 120.5° | 119.9° |
| C31 | C30 | C29 | 119.3° | 119.9° |
| C31 | C30 | H21 | 120.3° | 120.0° |
| C31 | C32 | C33 | 115.1° | 120.0° |
| C31 | C32 | C27 | 120.5° | 120.0° |
| C23 | C22 | O21 | 107.1° | 109.4° |
| C23 | C22 | H9 | 110.1° | 109.5° |
| C23 | C22 | H10 | 110.1° | 109.5° |
| C22 | C23 | H11 | 109.7° | 109.5° |
| C22 | C23 | H12 | 109.7° | 109.5° |
| C33 | C32 | C27 | 124.3° | 120.0° |
| C32 | C33 | H22 | 107.2° | 109.4° |
| C32 | C33 | H23 | 107.2° | 109.5° |
| C30 | C29 | C28 | 120.3° | 120.0° |
| C30 | C29 | H19 | 119.9° | 120.0° |
| C29 | C30 | H21 | 120.3° | 120.0° |
| C32 | C27 | C28 | 119.1° | 120.0° |
| C32 | C27 | H17 | 120.5° | 120.0° |
| C29 | C28 | C27 | 120.2° | 120.2° |
| C29 | C28 | H18 | 119.9° | 119.9° |
| C28 | C29 | H19 | 119.9° | 120.0° |
| C22 | O21 | C55 | 111.4° | 114.0° |
| O21 | C22 | H9 | 110.0° | 109.4° |
| O21 | C22 | H10 | 110.1° | 109.4° |
| C28 | C27 | H17 | 120.4° | 120.0° |
| C27 | C28 | H18 | 119.9° | 119.9° |
| O21 | C55 | C56 | 110.4° | 109.4° |
| O21 | C55 | H34 | 109.2° | 109.5° |
| O21 | C55 | H35 | 109.2° | 109.5° |
| C55 | C56 | O57 | 109.8° | 109.5° |
| C56 | C55 | H34 | 109.3° | 109.5° |
| C56 | C55 | H35 | 109.2° | 109.5° |
| C55 | C56 | H36 | 109.4° | 109.5° |
| C55 | C56 | H37 | 109.4° | 109.5° |
| C56 | O57 | C58 | 108.7° | 117.0° |
| O57 | C56 | H36 | 109.4° | 109.5° |
| O57 | C56 | H37 | 109.4° | 109.5° |
| O57 | C58 | C59 | 122.5° | 120.0° |
| O57 | C58 | C63 | 116.7° | 120.1° |
| C58 | C59 | C60 | 119.1° | 119.9° |
| C59 | C58 | C63 | 120.8° | 119.9° |
| C58 | C59 | H38 | 120.4° | 120.1° |
| C59 | C60 | C61 | 120.5° | 120.0° |
| C60 | C59 | H38 | 120.5° | 120.0° |
| C59 | C60 | H39 | 119.8° | 119.9° |
| C58 | C63 | C64 | 116.4° | 120.0° |
| C58 | C63 | C62 | 120.3° | 120.0° |
| C60 | C61 | C62 | 120.4° | 120.1° |
| C61 | C60 | H39 | 119.8° | 120.0° |
| C60 | C61 | H40 | 119.8° | 119.9° |
| C63 | C64 | N1 | 119.9° | 109.5° |
| C64 | C63 | C62 | 123.3° | 120.0° |
| C63 | C64 | H42 | 106.8° | 109.5° |
| C63 | C64 | H43 | 106.8° | 109.5° |
| C64 | N1 | C2 | 110.7° | 120.0° |
| N1 | C64 | H42 | 106.8° | 109.5° |
| N1 | C64 | H43 | 106.8° | 109.5° |
| C64 | N1 | H45 | 109.2° | 120.0° |
| C63 | C62 | C61 | 119.0° | 120.0° |
| C63 | C62 | H41 | 120.5° | 120.0° |
| C62 | C61 | H40 | 119.8° | 119.9° |
| C61 | C62 | H41 | 120.5° | 120.0° |
| N1 | C2 | C3 | 123.9° | 119.9° |
| N1 | C2 | C7 | 117.2° | 119.9° |
| C2 | N1 | H45 | 109.1° | 120.0° |
| C3 | C2 | C7 | 118.8° | 120.1° |
| C2 | C3 | C4 | 120.9° | 120.0° |
| C2 | C3 | H20 | 119.6° | 120.0° |
| C2 | C7 | C6 | 121.6° | 120.1° |
| C2 | C7 | H44 | 119.2° | 120.0° |
| C3 | C4 | C18 | 120.3° | 120.0° |
| C3 | C4 | C5 | 119.2° | 119.9° |
| C4 | C3 | H20 | 119.6° | 120.0° |
| C7 | C6 | C5 | 119.2° | 120.0° |
| C7 | C6 | C8 | 114.8° | 120.0° |
| C6 | C7 | H44 | 119.2° | 119.9° |
| O19 | C18 | C4 | 118.8° | 119.9° |
| O19 | C18 | O20 | 125.0° | 120.0° |
| C18 | C4 | C5 | 120.5° | 120.1° |
| C4 | C18 | O20 | 116.2° | 120.0° |
| C4 | C5 | C6 | 120.3° | 119.9° |
| C4 | C5 | H31 | 119.8° | 120.1° |
| C18 | O20 | H47 | 109.5° | 117.0° |
| C5 | C6 | C8 | 126.0° | 120.0° |
| C6 | C5 | H31 | 119.9° | 120.0° |
| C6 | C8 | C13 | 117.0° | 120.8° |
| C6 | C8 | C9 | 123.5° | 120.8° |
| C13 | C8 | C9 | 119.5° | 118.4° |
| C8 | C13 | C12 | 118.5° | 118.8° |
| C8 | C13 | H2 | 120.8° | 120.6° |
| C8 | C9 | C14 | 121.5° | 119.0° |
| C8 | C9 | C10 | 117.9° | 119.2° |
| C13 | C12 | N11 | 123.8° | 120.8° |
| C13 | C12 | H1 | 118.1° | 119.6° |
| C12 | C13 | H2 | 120.7° | 120.6° |
| C9 | C14 | C15 | 120.3° | 111.4° |
| C14 | C9 | C10 | 120.7° | 121.7° |
| C9 | C14 | H3 | 106.7° | 109.1° |
| C9 | C14 | H4 | 106.7° | 109.1° |
| C14 | C15 | C16 | 119.2° | 123.3° |
| C15 | C14 | H3 | 106.7° | 109.1° |
| C15 | C14 | H4 | 106.7° | 109.1° |
| C14 | C15 | H5 | 120.4° | 118.3° |
| C9 | C10 | N11 | 122.7° | 120.3° |
| C9 | C10 | C17 | 117.7° | 121.2° |
| C15 | C16 | C17 | 120.5° | 123.5° |
| C16 | C15 | H5 | 120.4° | 118.4° |
| C15 | C16 | H6 | 119.7° | 118.2° |
| C12 | N11 | C10 | 117.7° | 122.5° |
| N11 | C12 | H1 | 118.1° | 119.5° |
| N11 | C10 | C17 | 119.6° | 118.5° |
| C10 | C17 | C16 | 121.6° | 111.5° |
| C10 | C17 | H7 | 106.4° | 109.0° |
| C10 | C17 | H8 | 106.4° | 109.1° |
| C17 | C16 | H6 | 119.8° | 118.3° |
| C16 | C17 | H7 | 106.4° | 109.1° |
| C16 | C17 | H8 | 106.4° | 109.1° |
| H3 | C14 | H4 | 109.5° | 109.0° |
| H7 | C17 | H8 | 109.4° | 109.0° |
| H9 | C22 | H10 | 109.5° | 109.5° |
| H11 | C23 | H12 | 109.5° | 109.5° |
| H13 | C25 | H14 | 109.5° | 109.5° |
| H15 | C26 | H16 | 109.5° | 109.5° |
| H22 | C33 | H23 | 109.5° | 109.5° |
| H34 | C55 | H35 | 109.5° | 109.5° |
| H36 | C56 | H37 | 109.5° | 109.5° |
| H42 | C64 | H43 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O53 | C52 | O54 | C38 | 178.4° | 180.0° |
| O53 | C52 | C38 | C39 | 7.1° | 0.0° |
| O53 | C52 | C38 | C37 | 172.5° | 180.0° |
| O53 | C52 | O54 | H48 | 0.0° | 0.0° |
| C49 | C50 | C51 | H32 | 180.0° | 179.9° |
| C50 | C49 | C48 | H30 | 180.0° | 180.0° |
| C49 | C50 | C51 | C44 | 0.3° | 0.1° |
| C50 | C49 | C48 | C43 | 0.5° | 0.0° |
| C50 | C49 | C48 | H29 | 179.5° | 179.9° |
| C49 | C50 | C51 | H33 | 179.7° | 179.9° |
| C51 | C50 | C49 | C48 | 0.5° | 0.1° |
| C50 | C51 | C44 | H33 | 180.0° | 180.0° |
| C50 | C51 | C44 | C43 | 1.0° | 0.0° |
| C50 | C51 | C44 | N45 | 179.4° | 179.9° |
| C51 | C50 | C49 | H30 | 179.5° | 180.0° |
| C49 | C48 | C43 | H29 | 180.0° | 180.0° |
| C49 | C48 | C43 | C44 | 0.2° | 0.0° |
| C49 | C48 | C43 | C42 | 179.8° | 179.9° |
| C48 | C49 | C50 | H32 | 179.5° | 179.9° |
| C51 | C44 | C43 | C48 | 1.0° | 0.0° |
| C51 | C44 | C43 | N45 | 178.3° | 180.0° |
| C51 | C44 | C43 | C42 | 179.4° | 179.9° |
| C51 | C44 | N45 | C46 | 179.3° | 179.7° |
| C44 | C51 | C50 | H32 | 179.7° | 179.9° |
| C48 | C43 | C44 | C42 | 179.6° | 179.9° |
| C48 | C43 | C44 | N45 | 179.2° | 180.0° |
| C48 | C43 | C42 | C40 | 3.6° | 0.1° |
| C48 | C43 | C42 | C47 | 179.5° | 179.7° |
| C43 | C48 | C49 | H30 | 179.5° | 180.0° |
| O54 | C52 | C38 | C39 | 174.4° | 180.0° |
| O54 | C52 | C38 | C37 | 6.1° | 0.0° |
| C52 | C38 | C39 | C37 | 179.5° | 180.0° |
| C52 | C38 | C39 | C40 | 179.7° | 180.0° |
| C52 | C38 | C37 | C36 | 179.6° | 180.0° |
| C52 | C38 | C37 | H24 | 0.3° | 0.1° |
| C52 | C38 | C39 | H25 | 0.3° | 0.0° |
| C38 | C52 | O54 | H48 | 178.4° | 180.0° |
| C38 | C39 | C40 | H25 | 180.0° | 180.0° |
| C38 | C39 | C40 | C42 | 179.2° | 180.0° |
| C38 | C39 | C40 | C41 | 0.2° | 0.2° |
| C39 | C38 | C37 | C36 | 0.1° | 0.0° |
| C39 | C38 | C37 | H24 | 179.9° | 180.0° |
| C39 | C40 | C42 | C43 | 59.8° | 49.7° |
| C40 | C39 | C38 | C37 | 0.1° | 0.0° |
| C39 | C40 | C42 | C41 | 179.5° | 179.8° |
| C39 | C40 | C42 | C47 | 124.3° | 130.1° |
| C39 | C40 | C41 | C36 | 0.3° | 0.4° |
| C39 | C40 | C41 | H26 | 179.8° | 180.0° |
| C43 | C44 | N45 | C46 | 1.0° | 0.3° |
| C44 | C43 | C42 | C40 | 176.8° | 180.0° |
| C44 | C43 | C42 | C47 | 0.8° | 0.2° |
| C44 | C43 | C48 | H29 | 179.8° | 180.0° |
| C43 | C44 | C51 | H33 | 179.0° | 180.0° |
| N45 | C44 | C43 | C42 | 1.1° | 0.0° |
| C44 | N45 | C46 | C47 | 0.6° | 0.3° |
| C44 | N45 | C46 | H27 | 179.3° | 179.7° |
| N45 | C44 | C51 | H33 | 0.7° | 0.1° |
| C43 | C42 | C40 | C47 | 175.9° | 179.8° |
| C43 | C42 | C40 | C41 | 119.6° | 130.4° |
| C43 | C42 | C47 | C46 | 0.5° | 0.2° |
| C43 | C42 | C47 | H28 | 179.5° | 179.7° |
| C42 | C43 | C48 | H29 | 0.2° | 0.0° |
| C38 | C37 | C36 | H24 | 180.0° | 180.0° |
| C38 | C37 | C36 | C41 | 0.1° | 0.2° |
| C38 | C37 | C36 | N35 | 179.5° | 180.0° |
| C37 | C38 | C39 | H25 | 179.8° | 180.0° |
| N45 | C46 | C47 | C42 | 0.4° | 0.0° |
| N45 | C46 | C47 | H27 | 180.0° | 180.0° |
| N45 | C46 | C47 | H28 | 179.6° | 180.0° |
| C40 | C42 | C47 | C46 | 176.7° | 180.0° |
| C42 | C40 | C41 | C36 | 179.3° | 179.8° |
| C42 | C40 | C39 | H25 | 0.8° | 0.0° |
| C42 | C40 | C41 | H26 | 0.7° | 0.2° |
| C40 | C42 | C47 | H28 | 3.3° | 0.1° |
| C47 | C42 | C40 | C41 | 56.3° | 49.8° |
| C42 | C47 | C46 | H28 | 180.0° | 179.9° |
| C42 | C47 | C46 | H27 | 179.6° | 179.9° |
| C40 | C41 | C36 | C37 | 0.2° | 0.4° |
| C40 | C41 | C36 | H26 | 180.0° | 179.6° |
| C40 | C41 | C36 | N35 | 179.7° | 179.8° |
| C41 | C40 | C39 | H25 | 179.8° | 179.8° |
| C37 | C36 | C41 | N35 | 179.5° | 179.8° |
| C37 | C36 | N35 | C33 | 2.7° | 0.1° |
| C37 | C36 | C41 | H26 | 179.8° | 180.0° |
| C37 | C36 | N35 | H46 | 117.5° | 180.0° |
| C41 | C36 | N35 | C33 | 177.8° | 179.7° |
| C41 | C36 | C37 | H24 | 179.9° | 179.7° |
| C41 | C36 | N35 | H46 | 61.9° | 0.2° |
| C36 | N35 | C33 | H46 | 120.3° | 179.9° |
| C36 | N35 | C33 | C32 | 90.3° | 180.0° |
| C36 | N35 | C33 | H22 | 148.5° | 60.0° |
| C36 | N35 | C33 | H23 | 31.0° | 60.0° |
| N35 | C36 | C37 | H24 | 0.4° | 0.0° |
| N35 | C36 | C41 | H26 | 0.4° | 0.2° |
| C26 | C25 | O24 | H13 | 120.4° | 120.0° |
| C26 | C25 | O24 | H14 | 120.4° | 120.0° |
| C25 | C26 | O34 | H15 | 119.8° | 120.0° |
| C25 | C26 | O34 | H16 | 119.9° | 120.0° |
| C26 | C25 | O24 | C23 | 109.9° | 179.9° |
| C25 | C26 | O34 | C31 | 171.7° | 180.0° |
| C26 | C25 | H13 | H14 | 118.9° | 120.0° |
| C25 | C26 | H15 | H16 | 120.5° | 120.1° |
| O24 | C25 | C26 | O34 | 37.5° | 65.0° |
| C25 | O24 | C23 | C22 | 168.4° | 180.0° |
| C25 | O24 | C23 | H11 | 71.8° | 60.1° |
| C25 | O24 | C23 | H12 | 48.5° | 59.9° |
| O24 | C25 | H13 | H14 | 118.9° | 120.0° |
| O24 | C25 | C26 | H15 | 82.3° | 175.1° |
| O24 | C25 | C26 | H16 | 157.4° | 55.0° |
| C26 | O34 | C31 | C30 | 8.7° | 0.0° |
| C26 | O34 | C31 | C32 | 171.3° | 179.8° |
| O34 | C26 | C25 | H13 | 82.8° | 175.0° |
| O34 | C26 | C25 | H14 | 157.9° | 55.0° |
| O34 | C26 | H15 | H16 | 120.5° | 120.0° |
| O24 | C23 | C22 | H11 | 119.8° | 119.9° |
| O24 | C23 | C22 | H12 | 119.9° | 120.1° |
| O24 | C23 | C22 | O21 | 119.3° | 65.1° |
| O24 | C23 | C22 | H9 | 0.3° | 175.0° |
| O24 | C23 | C22 | H10 | 121.1° | 54.9° |
| O24 | C23 | H11 | H12 | 120.5° | 120.0° |
| C23 | O24 | C25 | H13 | 129.7° | 59.9° |
| C23 | O24 | C25 | H14 | 10.4° | 60.1° |
| O34 | C31 | C30 | C32 | 180.0° | 179.8° |
| O34 | C31 | C32 | C33 | 0.6° | 0.2° |
| O34 | C31 | C30 | C29 | 180.0° | 180.0° |
| O34 | C31 | C32 | C27 | 179.8° | 179.8° |
| C31 | O34 | C26 | H15 | 51.8° | 60.0° |
| C31 | O34 | C26 | H16 | 68.5° | 59.9° |
| O34 | C31 | C30 | H21 | 0.0° | 0.0° |
| N35 | C33 | C32 | C31 | 146.4° | 80.0° |
| N35 | C33 | C32 | H22 | 121.3° | 120.0° |
| N35 | C33 | C32 | H23 | 121.2° | 120.0° |
| N35 | C33 | C32 | C27 | 34.4° | 100.4° |
| N35 | C33 | H22 | H23 | 115.9° | 120.0° |
| C30 | C31 | C32 | C33 | 179.4° | 180.0° |
| C31 | C30 | C29 | H21 | 180.0° | 180.0° |
| C30 | C31 | C32 | C27 | 0.2° | 0.5° |
| C31 | C30 | C29 | C28 | 0.2° | 0.0° |
| C31 | C30 | C29 | H19 | 179.8° | 180.0° |
| C31 | C32 | C33 | C27 | 179.2° | 179.6° |
| C32 | C31 | C30 | C29 | 0.0° | 0.2° |
| C31 | C32 | C27 | C28 | 0.1° | 0.5° |
| C31 | C32 | C27 | H17 | 179.8° | 179.8° |
| C32 | C31 | C30 | H21 | 180.0° | 179.8° |
| C31 | C32 | C33 | H22 | 92.3° | 160.0° |
| C31 | C32 | C33 | H23 | 25.2° | 40.0° |
| C23 | C22 | O21 | H9 | 119.6° | 120.0° |
| C23 | C22 | O21 | H10 | 119.6° | 120.0° |
| C23 | C22 | O21 | C55 | 171.9° | 180.0° |
| C23 | C22 | H9 | H10 | 121.1° | 120.1° |
| C22 | C23 | H11 | H12 | 120.5° | 120.0° |
| C33 | C32 | C27 | C28 | 179.3° | 180.0° |
| C33 | C32 | C27 | H17 | 0.7° | 0.2° |
| C32 | C33 | H22 | H23 | 116.0° | 120.0° |
| C32 | C33 | N35 | H46 | 30.0° | 0.1° |
| C30 | C29 | C28 | H19 | 180.0° | 180.0° |
| C30 | C29 | C28 | C27 | 0.2° | 0.0° |
| C30 | C29 | C28 | H18 | 179.8° | 180.0° |
| C32 | C27 | C28 | C29 | 0.0° | 0.2° |
| C32 | C27 | C28 | H17 | 180.0° | 179.7° |
| C32 | C27 | C28 | H18 | 180.0° | 179.8° |
| C27 | C32 | C33 | H22 | 86.9° | 19.6° |
| C27 | C32 | C33 | H23 | 155.6° | 139.5° |
| C29 | C28 | C27 | H18 | 180.0° | 180.0° |
| C29 | C28 | C27 | H17 | 180.0° | 180.0° |
| C28 | C29 | C30 | H21 | 179.8° | 180.0° |
| C22 | O21 | C55 | C56 | 90.2° | 180.0° |
| O21 | C22 | H9 | H10 | 121.1° | 119.9° |
| O21 | C22 | C23 | H11 | 120.9° | 175.0° |
| O21 | C22 | C23 | H12 | 0.6° | 55.0° |
| C22 | O21 | C55 | H34 | 30.0° | 60.0° |
| C22 | O21 | C55 | H35 | 149.7° | 60.0° |
| C27 | C28 | C29 | H19 | 179.8° | 180.0° |
| O21 | C55 | C56 | H34 | 120.1° | 120.0° |
| O21 | C55 | C56 | H35 | 120.1° | 120.0° |
| O21 | C55 | C56 | O57 | 49.1° | 65.0° |
| C55 | O21 | C22 | H9 | 52.3° | 59.9° |
| C55 | O21 | C22 | H10 | 68.5° | 60.0° |
| O21 | C55 | H34 | H35 | 119.6° | 120.0° |
| O21 | C55 | C56 | H36 | 71.0° | 175.0° |
| O21 | C55 | C56 | H37 | 169.1° | 55.0° |
| C55 | C56 | O57 | H36 | 120.0° | 120.0° |
| C55 | C56 | O57 | H37 | 120.1° | 120.0° |
| C55 | C56 | O57 | C58 | 175.9° | 180.0° |
| C56 | C55 | H34 | H35 | 119.6° | 120.0° |
| C55 | C56 | H36 | H37 | 119.9° | 120.0° |
| C56 | O57 | C58 | C59 | 10.3° | 0.3° |
| C56 | O57 | C58 | C63 | 170.4° | 180.0° |
| O57 | C56 | C55 | H34 | 169.2° | 175.0° |
| O57 | C56 | C55 | H35 | 71.1° | 55.0° |
| O57 | C56 | H36 | H37 | 119.8° | 120.0° |
| O57 | C58 | C59 | C63 | 179.2° | 179.7° |
| O57 | C58 | C59 | C60 | 179.7° | 179.7° |
| O57 | C58 | C63 | C64 | 1.2° | 0.2° |
| O57 | C58 | C63 | C62 | 179.9° | 179.7° |
| C58 | O57 | C56 | H36 | 55.9° | 60.0° |
| C58 | O57 | C56 | H37 | 64.0° | 60.0° |
| O57 | C58 | C59 | H38 | 0.2° | 0.3° |
| C58 | C59 | C60 | H38 | 180.0° | 180.0° |
| C58 | C59 | C60 | C61 | 0.2° | 0.0° |
| C59 | C58 | C63 | C64 | 179.5° | 180.0° |
| C59 | C58 | C63 | C62 | 0.6° | 0.0° |
| C58 | C59 | C60 | H39 | 179.8° | 180.0° |
| C60 | C59 | C58 | C63 | 0.5° | 0.0° |
| C59 | C60 | C61 | H39 | 180.0° | 180.0° |
| C59 | C60 | C61 | C62 | 0.1° | 0.0° |
| C59 | C60 | C61 | H40 | 179.9° | 180.0° |
| C58 | C63 | C64 | C62 | 178.9° | 179.9° |
| C58 | C63 | C64 | N1 | 141.3° | 80.0° |
| C58 | C63 | C62 | C61 | 0.4° | 0.1° |
| C63 | C58 | C59 | H38 | 179.5° | 180.0° |
| C58 | C63 | C62 | H41 | 179.6° | 180.0° |
| C58 | C63 | C64 | H42 | 19.8° | 160.0° |
| C58 | C63 | C64 | H43 | 97.3° | 40.0° |
| C60 | C61 | C62 | C63 | 0.1° | 0.1° |
| C60 | C61 | C62 | H40 | 180.0° | 179.9° |
| C61 | C60 | C59 | H38 | 179.7° | 180.0° |
| C60 | C61 | C62 | H41 | 179.9° | 180.0° |
| C63 | C64 | N1 | H42 | 121.5° | 120.0° |
| C63 | C64 | N1 | H43 | 121.5° | 120.1° |
| C64 | C63 | C62 | C61 | 179.2° | 180.0° |
| C63 | C64 | N1 | C2 | 89.9° | 180.0° |
| C64 | C63 | C62 | H41 | 0.7° | 0.1° |
| C63 | C64 | H42 | H43 | 115.2° | 120.0° |
| C63 | C64 | N1 | H45 | 150.0° | 0.0° |
| N1 | C64 | C63 | C62 | 39.8° | 100.1° |
| C64 | N1 | C2 | H45 | 120.2° | 179.9° |
| C64 | N1 | C2 | C3 | 3.9° | 0.1° |
| C64 | N1 | C2 | C7 | 176.2° | 179.7° |
| N1 | C64 | H42 | H43 | 115.3° | 120.0° |
| C63 | C62 | C61 | H41 | 180.0° | 179.9° |
| C63 | C62 | C61 | H40 | 179.9° | 180.0° |
| C62 | C63 | C64 | H42 | 161.3° | 19.9° |
| C62 | C63 | C64 | H43 | 81.7° | 139.9° |
| C62 | C61 | C60 | H39 | 179.9° | 180.0° |
| N1 | C2 | C3 | C7 | 179.9° | 179.6° |
| N1 | C2 | C3 | C4 | 179.7° | 179.7° |
| N1 | C2 | C7 | C6 | 179.4° | 179.7° |
| N1 | C2 | C3 | H20 | 0.3° | 0.4° |
| C2 | N1 | C64 | H42 | 31.6° | 60.0° |
| C2 | N1 | C64 | H43 | 148.7° | 60.0° |
| N1 | C2 | C7 | H44 | 0.6° | 0.3° |
| C2 | C3 | C4 | H20 | 180.0° | 179.9° |
| C3 | C2 | C7 | C6 | 0.8° | 0.1° |
| C2 | C3 | C4 | C18 | 179.5° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.1° |
| C3 | C2 | C7 | H44 | 179.3° | 179.9° |
| C3 | C2 | N1 | H45 | 124.1° | 180.0° |
| C7 | C2 | C3 | C4 | 0.2° | 0.1° |
| C2 | C7 | C6 | H44 | 180.0° | 180.0° |
| C2 | C7 | C6 | C5 | 1.3° | 0.1° |
| C2 | C7 | C6 | C8 | 178.7° | 180.0° |
| C7 | C2 | C3 | H20 | 179.8° | 180.0° |
| C7 | C2 | N1 | H45 | 56.0° | 0.4° |
| C3 | C4 | C18 | O19 | 6.6° | 180.0° |
| C3 | C4 | C18 | C5 | 179.9° | 179.9° |
| C3 | C4 | C18 | O20 | 173.1° | 0.1° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | H31 | 179.9° | 180.0° |
| C7 | C6 | C5 | C4 | 1.0° | 0.1° |
| C7 | C6 | C5 | C8 | 180.0° | 179.9° |
| C7 | C6 | C8 | C13 | 56.1° | 50.0° |
| C7 | C6 | C8 | C9 | 121.6° | 129.3° |
| C7 | C6 | C5 | H31 | 179.0° | 179.9° |
| O19 | C18 | C4 | O20 | 179.7° | 179.9° |
| O19 | C18 | C4 | C5 | 173.3° | 0.1° |
| O19 | C18 | O20 | H47 | 0.0° | 0.0° |
| C18 | C4 | C5 | C6 | 179.9° | 180.0° |
| C18 | C4 | C3 | H20 | 0.5° | 0.1° |
| C18 | C4 | C5 | H31 | 0.1° | 0.1° |
| C4 | C18 | O20 | H47 | 179.7° | 179.9° |
| C5 | C4 | C18 | O20 | 7.0° | 180.0° |
| C4 | C5 | C6 | H31 | 180.0° | 179.9° |
| C4 | C5 | C6 | C8 | 179.0° | 180.0° |
| C5 | C4 | C3 | H20 | 179.5° | 180.0° |
| C5 | C6 | C8 | C13 | 123.9° | 130.0° |
| C5 | C6 | C8 | C9 | 58.4° | 50.7° |
| C5 | C6 | C7 | H44 | 178.7° | 179.9° |
| C6 | C8 | C13 | C9 | 177.8° | 179.3° |
| C6 | C8 | C13 | C12 | 178.6° | 180.0° |
| C6 | C8 | C9 | C14 | 1.8° | 0.2° |
| C6 | C8 | C9 | C10 | 178.7° | 179.8° |
| C6 | C8 | C13 | H2 | 1.4° | 0.5° |
| C8 | C6 | C5 | H31 | 0.9° | 0.1° |
| C8 | C6 | C7 | H44 | 1.3° | 0.0° |
| C8 | C13 | C12 | H2 | 180.0° | 179.4° |
| C13 | C8 | C9 | C14 | 179.4° | 179.5° |
| C13 | C8 | C9 | C10 | 1.1° | 0.6° |
| C8 | C13 | C12 | N11 | 0.3° | 0.5° |
| C8 | C13 | C12 | H1 | 179.7° | 179.5° |
| C9 | C8 | C13 | C12 | 0.8° | 0.8° |
| C8 | C9 | C14 | C10 | 179.5° | 180.0° |
| C8 | C9 | C14 | C15 | 179.8° | 159.3° |
| C8 | C9 | C10 | N11 | 0.9° | 0.1° |
| C8 | C9 | C10 | C17 | 180.0° | 179.7° |
| C9 | C8 | C13 | H2 | 179.1° | 179.8° |
| C8 | C9 | C14 | H3 | 58.3° | 80.3° |
| C8 | C9 | C14 | H4 | 58.7° | 38.7° |
| C13 | C12 | N11 | H1 | 180.0° | 180.0° |
| C13 | C12 | N11 | C10 | 0.1° | 0.0° |
| C9 | C14 | C15 | H3 | 121.5° | 120.5° |
| C9 | C14 | C15 | H4 | 121.6° | 120.6° |
| C9 | C14 | C15 | C16 | 0.2° | 21.5° |
| C14 | C9 | C10 | N11 | 179.6° | 179.9° |
| C14 | C9 | C10 | C17 | 0.5° | 0.3° |
| C9 | C14 | H3 | H4 | 115.1° | 119.0° |
| C9 | C14 | C15 | H5 | 179.8° | 158.8° |
| C15 | C14 | C9 | C10 | 0.3° | 20.8° |
| C14 | C15 | C16 | H5 | 180.0° | 179.7° |
| C14 | C15 | C16 | C17 | 0.6° | 0.2° |
| C15 | C14 | H3 | H4 | 115.1° | 119.1° |
| C14 | C15 | C16 | H6 | 179.4° | 179.9° |
| C9 | C10 | N11 | C12 | 0.4° | 0.2° |
| C9 | C10 | N11 | C17 | 179.2° | 179.8° |
| C9 | C10 | C17 | C16 | 0.1° | 21.0° |
| C10 | C9 | C14 | H3 | 121.2° | 99.7° |
| C10 | C9 | C14 | H4 | 121.9° | 141.3° |
| C9 | C10 | C17 | H7 | 121.6° | 99.5° |
| C9 | C10 | C17 | H8 | 121.8° | 141.5° |
| C15 | C16 | C17 | C10 | 0.4° | 21.3° |
| C15 | C16 | C17 | H6 | 180.0° | 179.7° |
| C16 | C15 | C14 | H3 | 121.7° | 99.0° |
| C16 | C15 | C14 | H4 | 121.3° | 142.0° |
| C15 | C16 | C17 | H7 | 122.1° | 99.2° |
| C15 | C16 | C17 | H8 | 121.3° | 141.8° |
| C12 | N11 | C10 | C17 | 179.5° | 180.0° |
| N11 | C12 | C13 | H2 | 179.6° | 180.0° |
| N11 | C10 | C17 | C16 | 179.3° | 159.2° |
| C10 | N11 | C12 | H1 | 179.9° | 180.0° |
| N11 | C10 | C17 | H7 | 57.6° | 80.3° |
| N11 | C10 | C17 | H8 | 59.0° | 38.6° |
| C10 | C17 | C16 | H7 | 121.7° | 120.5° |
| C10 | C17 | C16 | H8 | 121.7° | 120.5° |
| C10 | C17 | C16 | H6 | 179.6° | 158.4° |
| C10 | C17 | H7 | H8 | 114.5° | 119.0° |
| C17 | C16 | C15 | H5 | 179.4° | 180.0° |
| C16 | C17 | H7 | H8 | 114.5° | 119.0° |
| H1 | C12 | C13 | H2 | 0.4° | 0.1° |
| H3 | C14 | C15 | H5 | 58.3° | 80.7° |
| H4 | C14 | C15 | H5 | 58.7° | 38.2° |
| H5 | C15 | C16 | H6 | 0.6° | 0.3° |
| H6 | C16 | C17 | H7 | 57.9° | 81.1° |
| H6 | C16 | C17 | H8 | 58.7° | 37.9° |
| H9 | C22 | C23 | H11 | 119.6° | 55.0° |
| H9 | C22 | C23 | H12 | 120.2° | 65.0° |
| H10 | C22 | C23 | H11 | 1.2° | 65.0° |
| H10 | C22 | C23 | H12 | 119.1° | 175.0° |
| H13 | C25 | C26 | H15 | 157.4° | 55.0° |
| H13 | C25 | C26 | H16 | 37.0° | 65.0° |
| H14 | C25 | C26 | H15 | 38.1° | 65.0° |
| H14 | C25 | C26 | H16 | 82.2° | 175.0° |
| H17 | C27 | C28 | H18 | 0.0° | 0.1° |
| H18 | C28 | C29 | H19 | 0.2° | 0.0° |
| H19 | C29 | C30 | H21 | 0.2° | 0.0° |
| H22 | C33 | N35 | H46 | 91.3° | 120.0° |
| H23 | C33 | N35 | H46 | 151.3° | 119.9° |
| H27 | C46 | C47 | H28 | 0.4° | 0.0° |
| H29 | C48 | C49 | H30 | 0.5° | 0.0° |
| H30 | C49 | C50 | H32 | 0.5° | 0.1° |
| H32 | C50 | C51 | H33 | 0.3° | 0.1° |
| H34 | C55 | C56 | H36 | 49.2° | 55.0° |
| H34 | C55 | C56 | H37 | 70.8° | 65.0° |
| H35 | C55 | C56 | H36 | 168.9° | 65.0° |
| H35 | C55 | C56 | H37 | 49.0° | 175.1° |
| H38 | C59 | C60 | H39 | 0.3° | 0.0° |
| H39 | C60 | C61 | H40 | 0.1° | 0.0° |
| H40 | C61 | C62 | H41 | 0.2° | 0.1° |
| H42 | C64 | N1 | H45 | 88.6° | 120.0° |
| H43 | C64 | N1 | H45 | 28.5° | 120.1° |
