A1ISC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C12 | sing | 1.53Å | 1.54Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| C11 | C49 | sing | 1.53Å | 1.54Å | |
| C12 | C46 | sing | 1.51Å | 1.50Å | |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C19 | sing | 1.51Å | 1.50Å | |
| C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | O76 | sing | 1.36Å | 1.39Å | |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | CL45 | sing | 1.74Å | 1.76Å | |
| C17 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | N38 | sing | 1.40Å | 1.45Å | |
| C19 | C20 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C20 | C21 | sing | 1.51Å | 1.50Å | |
| C20 | C22 | doub | 1.33Å | 1.34Å | |
| C22 | C23 | sing | 1.47Å | 1.46Å | |
| C23 | C24 | doub | 1.33Å | 1.34Å | |
| C24 | C25 | sing | 1.51Å | 1.52Å | |
| C25 | C26 | sing | 1.53Å | 1.56Å | |
| C25 | O72 | sing | 1.43Å | 1.44Å | |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| C26 | N31 | sing | 1.46Å | 1.47Å | |
| C26 | O47 | sing | 1.43Å | 1.43Å | |
| C27 | C28 | sing | 1.53Å | 1.52Å | |
| C28 | C33 | sing | 1.53Å | 1.54Å | |
| C28 | O29 | sing | 1.45Å | 1.44Å | |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C30 | N31 | sing | 1.34Å | 1.39Å | |
| C30 | O29 | sing | 1.33Å | 1.38Å | |
| C30 | O32 | doub | 1.21Å | 1.24Å | |
| C33 | C34 | sing | 1.53Å | 1.55Å | |
| C33 | C74 | sing | 1.53Å | 1.54Å | |
| C34 | C35 | sing | 1.53Å | 1.41Å | |
| C34 | O37 | sing | 1.43Å | 1.45Å | |
| C35 | C36 | sing | 1.53Å | 1.54Å | |
| C35 | C75 | sing | 1.53Å | 1.55Å | |
| C35 | O37 | sing | 1.43Å | 1.44Å | |
| C36 | C41 | sing | 1.53Å | 1.55Å | |
| C36 | O43 | sing | 1.45Å | 1.43Å | |
| C39 | C41 | sing | 1.51Å | 1.52Å | |
| C39 | N38 | sing | 1.35Å | 1.42Å | |
| C39 | O42 | doub | 1.21Å | 1.23Å | |
| C4 | C8 | doub | 1.35Å | 1.36Å | Aromatic |
| C4 | N5 | sing | 1.34Å | 1.35Å | Aromatic |
| C40 | N38 | sing | 1.46Å | 1.49Å | |
| C46 | O43 | sing | 1.34Å | 1.35Å | |
| C46 | O48 | doub | 1.21Å | 1.23Å | |
| C49 | C50 | sing | 1.53Å | 1.54Å | |
| C50 | C71 | sing | 1.51Å | 1.50Å | |
| C53 | C54 | sing | 1.38Å | 1.40Å | Aromatic |
| C53 | C58 | doub | 1.39Å | 1.42Å | Aromatic |
| C53 | N51 | sing | 1.40Å | 1.44Å | |
| C54 | C55 | doub | 1.40Å | 1.38Å | Aromatic |
| C54 | C59 | sing | 1.51Å | 1.44Å | |
| C55 | C56 | sing | 1.40Å | 1.38Å | Aromatic |
| C55 | C61 | sing | 1.48Å | 1.44Å | |
| C56 | C57 | doub | 1.38Å | 1.42Å | Aromatic |
| C57 | C58 | sing | 1.38Å | 1.41Å | Aromatic |
| C59 | N60 | sing | 1.47Å | 1.39Å | |
| C61 | N60 | sing | 1.34Å | 1.45Å | |
| C61 | O63 | doub | 1.21Å | 1.24Å | |
| C62 | C64 | sing | 1.51Å | 1.51Å | |
| C62 | C68 | sing | 1.53Å | 1.54Å | |
| C62 | N60 | sing | 1.47Å | 1.49Å | |
| C64 | N65 | sing | 1.34Å | 1.42Å | |
| C64 | O69 | doub | 1.21Å | 1.23Å | |
| C66 | C67 | sing | 1.51Å | 1.50Å | |
| C66 | N65 | sing | 1.34Å | 1.42Å | |
| C66 | O70 | doub | 1.21Å | 1.23Å | |
| C67 | C68 | sing | 1.53Å | 1.53Å | |
| C71 | N51 | sing | 1.35Å | 1.43Å | |
| C71 | O52 | doub | 1.21Å | 1.23Å | |
| C73 | O72 | sing | 1.43Å | 1.43Å | |
| C77 | O76 | sing | 1.43Å | 1.43Å | |
| C8 | N7 | sing | 1.35Å | 1.38Å | Aromatic |
| C9 | N7 | sing | 1.47Å | 1.47Å | |
| N5 | N6 | doub | 1.29Å | 1.33Å | Aromatic |
| N6 | N7 | sing | 1.29Å | 1.35Å | Aromatic |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H53 | sing | 1.08Å | 1.08Å | |
| C9 | H59 | sing | 1.09Å | 1.10Å | |
| C9 | H60 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H25 | sing | 1.09Å | 1.10Å | |
| C3 | H24 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H63 | sing | 1.08Å | 1.08Å | |
| C24 | H19 | sing | 1.08Å | 1.08Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C27 | H22 | sing | 1.09Å | 1.10Å | |
| C27 | H21 | sing | 1.09Å | 1.10Å | |
| C28 | H23 | sing | 1.09Å | 1.10Å | |
| C33 | H26 | sing | 1.09Å | 1.10Å | |
| C34 | H58 | sing | 1.09Å | 1.10Å | |
| C36 | H27 | sing | 1.09Å | 1.10Å | |
| C40 | H30 | sing | 1.09Å | 1.10Å | |
| C40 | H29 | sing | 1.09Å | 1.10Å | |
| C40 | H28 | sing | 1.09Å | 1.10Å | |
| C41 | H31 | sing | 1.09Å | 1.10Å | |
| C41 | H32 | sing | 1.09Å | 1.10Å | |
| C49 | H33 | sing | 1.09Å | 1.10Å | |
| C49 | H34 | sing | 1.09Å | 1.10Å | |
| C50 | H36 | sing | 1.09Å | 1.10Å | |
| C50 | H35 | sing | 1.09Å | 1.10Å | |
| C56 | H37 | sing | 1.08Å | 1.08Å | |
| C57 | H38 | sing | 1.08Å | 1.08Å | |
| C58 | H39 | sing | 1.08Å | 1.08Å | |
| C59 | H40 | sing | 1.09Å | 1.10Å | |
| C62 | H41 | sing | 1.09Å | 1.10Å | |
| C67 | H61 | sing | 1.09Å | 1.10Å | |
| C67 | H62 | sing | 1.09Å | 1.10Å | |
| C68 | H43 | sing | 1.09Å | 1.10Å | |
| C68 | H42 | sing | 1.09Å | 1.10Å | |
| C73 | H66 | sing | 1.09Å | 1.10Å | |
| C73 | H64 | sing | 1.09Å | 1.10Å | |
| C73 | H65 | sing | 1.09Å | 1.10Å | |
| C74 | H44 | sing | 1.09Å | 1.10Å | |
| C74 | H46 | sing | 1.09Å | 1.10Å | |
| C74 | H45 | sing | 1.09Å | 1.10Å | |
| C75 | H49 | sing | 1.09Å | 1.10Å | |
| C75 | H47 | sing | 1.09Å | 1.10Å | |
| C75 | H48 | sing | 1.09Å | 1.10Å | |
| C77 | H51 | sing | 1.09Å | 1.10Å | |
| C77 | H50 | sing | 1.09Å | 1.10Å | |
| C77 | H52 | sing | 1.09Å | 1.10Å | |
| N31 | H54 | sing | 0.97Å | 1.00Å | |
| N51 | H55 | sing | 0.97Å | 1.00Å | |
| N65 | H56 | sing | 0.97Å | 1.00Å | |
| O47 | H57 | sing | 0.97Å | 0.95Å | |
| C59 | H67 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C1 | C2 | 113.1° | 109.5° |
| C1 | C12 | C46 | 112.7° | 109.5° |
| C1 | C12 | H7 | 108.7° | 109.4° |
| C1 | C12 | H8 | 108.6° | 109.4° |
| C12 | C1 | H2 | 108.6° | 109.4° |
| C12 | C1 | H1 | 108.5° | 109.4° |
| C1 | C2 | C3 | 112.9° | 109.5° |
| C2 | C1 | H2 | 108.5° | 109.5° |
| C2 | C1 | H1 | 108.6° | 109.5° |
| C1 | C2 | H13 | 108.6° | 109.5° |
| C1 | C2 | H14 | 108.6° | 109.5° |
| C11 | C10 | C9 | 113.4° | 109.5° |
| C10 | C11 | C49 | 113.2° | 109.5° |
| C10 | C11 | H6 | 108.5° | 109.4° |
| C10 | C11 | H5 | 108.5° | 109.4° |
| C11 | C10 | H4 | 108.5° | 109.5° |
| C11 | C10 | H3 | 108.5° | 109.5° |
| C10 | C9 | N7 | 110.8° | 109.5° |
| C10 | C9 | H59 | 109.1° | 109.5° |
| C10 | C9 | H60 | 109.1° | 109.5° |
| C9 | C10 | H4 | 108.5° | 109.5° |
| C9 | C10 | H3 | 108.5° | 109.4° |
| C11 | C49 | C50 | 113.5° | 109.5° |
| C49 | C11 | H6 | 108.5° | 109.5° |
| C49 | C11 | H5 | 108.5° | 109.5° |
| C11 | C49 | H33 | 108.4° | 109.5° |
| C11 | C49 | H34 | 108.5° | 109.5° |
| C12 | C46 | O43 | 119.9° | 120.0° |
| C12 | C46 | O48 | 119.7° | 120.0° |
| C46 | C12 | H7 | 108.7° | 109.5° |
| C46 | C12 | H8 | 108.7° | 109.5° |
| C14 | C13 | C18 | 125.3° | 120.2° |
| C14 | C13 | C19 | 117.3° | 120.3° |
| C13 | C14 | C15 | 116.1° | 120.1° |
| C13 | C14 | H9 | 122.0° | 120.0° |
| C18 | C13 | C19 | 117.4° | 119.5° |
| C13 | C18 | C17 | 115.9° | 120.0° |
| C13 | C18 | H10 | 122.0° | 120.0° |
| C13 | C19 | C20 | 112.8° | 108.4° |
| C13 | C19 | H11 | 108.6° | 109.7° |
| C13 | C19 | H12 | 108.6° | 109.7° |
| C14 | C15 | C16 | 121.3° | 120.0° |
| C14 | C15 | O76 | 119.3° | 120.0° |
| C15 | C14 | H9 | 121.9° | 119.9° |
| C16 | C15 | O76 | 119.4° | 120.0° |
| C15 | C16 | C17 | 120.0° | 119.7° |
| C15 | C16 | CL45 | 119.9° | 120.1° |
| C15 | O76 | C77 | 114.2° | 117.0° |
| C17 | C16 | CL45 | 120.1° | 120.1° |
| C16 | C17 | C18 | 121.4° | 120.0° |
| C16 | C17 | N38 | 119.2° | 120.0° |
| C18 | C17 | N38 | 119.5° | 120.0° |
| C17 | C18 | H10 | 122.0° | 119.9° |
| C17 | N38 | C39 | 120.9° | 118.5° |
| C17 | N38 | C40 | 119.5° | 120.7° |
| C19 | C20 | C21 | 119.8° | 119.7° |
| C19 | C20 | C22 | 120.3° | 120.4° |
| C20 | C19 | H11 | 108.6° | 109.7° |
| C20 | C19 | H12 | 108.6° | 109.7° |
| C2 | C3 | C4 | 113.3° | 109.5° |
| C2 | C3 | H25 | 108.5° | 109.4° |
| C2 | C3 | H24 | 108.5° | 109.4° |
| C3 | C2 | H13 | 108.6° | 109.4° |
| C3 | C2 | H14 | 108.6° | 109.5° |
| C21 | C20 | C22 | 119.9° | 119.9° |
| C20 | C21 | H16 | 109.5° | 109.5° |
| C20 | C21 | H15 | 109.5° | 109.5° |
| C20 | C21 | H17 | 109.5° | 109.5° |
| C20 | C22 | C23 | 119.9° | 119.3° |
| C20 | C22 | H18 | 120.1° | 120.4° |
| C22 | C23 | C24 | 121.4° | 120.3° |
| C23 | C22 | H18 | 120.1° | 120.3° |
| C22 | C23 | H63 | 119.3° | 119.7° |
| C23 | C24 | C25 | 120.7° | 119.7° |
| C24 | C23 | H63 | 119.3° | 120.0° |
| C23 | C24 | H19 | 119.6° | 120.2° |
| C24 | C25 | C26 | 112.5° | 108.7° |
| C24 | C25 | O72 | 109.8° | 109.6° |
| C25 | C24 | H19 | 119.7° | 120.1° |
| C24 | C25 | H20 | 108.4° | 109.6° |
| C26 | C25 | O72 | 108.8° | 109.6° |
| C25 | C26 | C27 | 108.4° | 109.7° |
| C25 | C26 | N31 | 112.1° | 109.7° |
| C25 | C26 | O47 | 109.8° | 109.5° |
| C26 | C25 | H20 | 107.9° | 109.6° |
| C25 | O72 | C73 | 115.5° | 114.0° |
| O72 | C25 | H20 | 109.3° | 109.7° |
| C27 | C26 | N31 | 108.5° | 109.1° |
| C27 | C26 | O47 | 108.9° | 109.5° |
| C26 | C27 | C28 | 105.5° | 108.8° |
| C26 | C27 | H22 | 110.4° | 109.6° |
| C26 | C27 | H21 | 110.5° | 109.6° |
| N31 | C26 | O47 | 109.1° | 109.3° |
| C26 | N31 | C30 | 114.8° | 120.8° |
| C26 | N31 | H54 | 122.6° | 119.6° |
| C26 | O47 | H57 | 109.5° | 114.0° |
| C27 | C28 | C33 | 112.6° | 109.4° |
| C27 | C28 | O29 | 108.3° | 110.0° |
| C28 | C27 | H22 | 110.5° | 109.5° |
| C28 | C27 | H21 | 110.4° | 109.6° |
| C27 | C28 | H23 | 108.1° | 109.3° |
| C33 | C28 | O29 | 110.7° | 109.5° |
| C28 | C33 | C34 | 108.2° | 109.3° |
| C28 | C33 | C74 | 112.7° | 109.5° |
| C33 | C28 | H23 | 107.9° | 109.3° |
| C28 | C33 | H26 | 107.9° | 109.5° |
| C28 | O29 | C30 | 113.4° | 120.6° |
| O29 | C28 | H23 | 109.2° | 109.4° |
| C3 | C4 | C8 | 122.7° | 126.7° |
| C3 | C4 | N5 | 122.5° | 126.8° |
| C4 | C3 | H25 | 108.5° | 109.5° |
| C4 | C3 | H24 | 108.5° | 109.5° |
| N31 | C30 | O29 | 124.8° | 123.8° |
| N31 | C30 | O32 | 117.8° | 118.1° |
| C30 | N31 | H54 | 122.7° | 119.6° |
| O29 | C30 | O32 | 117.4° | 118.1° |
| C34 | C33 | C74 | 112.2° | 109.5° |
| C33 | C34 | C35 | 116.9° | 117.7° |
| C33 | C34 | O37 | 108.3° | 117.9° |
| C34 | C33 | H26 | 107.8° | 109.5° |
| C33 | C34 | H58 | 117.5° | 115.8° |
| C74 | C33 | H26 | 107.9° | 109.5° |
| C33 | C74 | H44 | 109.5° | 109.5° |
| C33 | C74 | H46 | 109.4° | 109.5° |
| C33 | C74 | H45 | 109.5° | 109.5° |
| C35 | C34 | O37 | 60.5° | 57.6° |
| C34 | C35 | C36 | 118.6° | 117.8° |
| C34 | C35 | C75 | 122.2° | 117.9° |
| C34 | C35 | O37 | 61.3° | 57.7° |
| C35 | C34 | H58 | 120.6° | 117.8° |
| C34 | O37 | C35 | 58.1° | 64.7° |
| O37 | C34 | H58 | 119.5° | 117.6° |
| C36 | C35 | C75 | 118.0° | 115.7° |
| C36 | C35 | O37 | 109.6° | 117.9° |
| C35 | C36 | C41 | 112.3° | 109.4° |
| C35 | C36 | O43 | 108.4° | 109.5° |
| C35 | C36 | H27 | 108.6° | 109.5° |
| C75 | C35 | O37 | 108.6° | 117.7° |
| C35 | C75 | H49 | 109.5° | 109.5° |
| C35 | C75 | H47 | 109.5° | 109.5° |
| C35 | C75 | H48 | 109.5° | 109.5° |
| C41 | C36 | O43 | 108.9° | 109.5° |
| C36 | C41 | C39 | 113.0° | 109.6° |
| C41 | C36 | H27 | 108.5° | 109.4° |
| C36 | C41 | H31 | 108.6° | 109.5° |
| C36 | C41 | H32 | 108.6° | 109.5° |
| C36 | O43 | C46 | 114.6° | 117.0° |
| O43 | C36 | H27 | 110.1° | 109.5° |
| C41 | C39 | N38 | 120.5° | 119.5° |
| C41 | C39 | O42 | 119.5° | 120.2° |
| C39 | C41 | H31 | 108.6° | 109.5° |
| C39 | C41 | H32 | 108.6° | 109.4° |
| N38 | C39 | O42 | 120.0° | 120.2° |
| C39 | N38 | C40 | 119.6° | 120.7° |
| C8 | C4 | N5 | 114.8° | 106.5° |
| C4 | C8 | N7 | 98.7° | 106.1° |
| C4 | C8 | H53 | 130.7° | 126.9° |
| C4 | N5 | N6 | 106.5° | 108.9° |
| N38 | C40 | H30 | 109.5° | 109.5° |
| N38 | C40 | H29 | 109.5° | 109.5° |
| N38 | C40 | H28 | 109.4° | 109.5° |
| O43 | C46 | O48 | 120.4° | 120.0° |
| C49 | C50 | C71 | 112.2° | 109.5° |
| C50 | C49 | H33 | 108.4° | 109.4° |
| C50 | C49 | H34 | 108.4° | 109.4° |
| C49 | C50 | H36 | 108.8° | 109.5° |
| C49 | C50 | H35 | 108.8° | 109.5° |
| C50 | C71 | N51 | 120.5° | 120.0° |
| C50 | C71 | O52 | 118.7° | 120.0° |
| C71 | C50 | H36 | 108.8° | 109.5° |
| C71 | C50 | H35 | 108.8° | 109.5° |
| C54 | C53 | C58 | 119.0° | 119.8° |
| C54 | C53 | N51 | 121.7° | 120.1° |
| C53 | C54 | C55 | 118.8° | 120.3° |
| C53 | C54 | C59 | 127.9° | 133.2° |
| C58 | C53 | N51 | 119.3° | 120.1° |
| C53 | C58 | C57 | 119.7° | 120.2° |
| C53 | C58 | H39 | 120.1° | 119.9° |
| C53 | N51 | C71 | 121.3° | 120.0° |
| C53 | N51 | H55 | 119.4° | 120.0° |
| C55 | C54 | C59 | 113.3° | 106.5° |
| C54 | C55 | C56 | 125.5° | 119.4° |
| C54 | C55 | C61 | 106.2° | 108.3° |
| C54 | C59 | N60 | 103.3° | 106.2° |
| C54 | C59 | H40 | 111.0° | 110.1° |
| C54 | C59 | H67 | 111.0° | 110.1° |
| C56 | C55 | C61 | 128.3° | 132.3° |
| C55 | C56 | C57 | 115.1° | 120.0° |
| C55 | C56 | H37 | 122.4° | 120.0° |
| C55 | C61 | N60 | 105.7° | 110.2° |
| C55 | C61 | O63 | 127.2° | 124.9° |
| C56 | C57 | C58 | 121.9° | 120.4° |
| C57 | C56 | H37 | 122.4° | 120.0° |
| C56 | C57 | H38 | 119.0° | 119.8° |
| C58 | C57 | H38 | 119.1° | 119.8° |
| C57 | C58 | H39 | 120.1° | 120.0° |
| C59 | N60 | C61 | 111.6° | 108.8° |
| C59 | N60 | C62 | 125.9° | 125.7° |
| N60 | C59 | H40 | 111.0° | 110.1° |
| N60 | C59 | H67 | 111.0° | 110.1° |
| N60 | C61 | O63 | 127.1° | 124.9° |
| C61 | N60 | C62 | 122.6° | 125.6° |
| C64 | C62 | C68 | 109.6° | 109.2° |
| C64 | C62 | N60 | 110.9° | 109.5° |
| C62 | C64 | N65 | 119.3° | 121.3° |
| C62 | C64 | O69 | 120.3° | 119.4° |
| C64 | C62 | H41 | 108.4° | 109.5° |
| C68 | C62 | N60 | 111.1° | 109.5° |
| C62 | C68 | C67 | 110.5° | 108.6° |
| C68 | C62 | H41 | 108.0° | 109.6° |
| C62 | C68 | H43 | 109.2° | 109.6° |
| C62 | C68 | H42 | 109.2° | 109.6° |
| N60 | C62 | H41 | 108.7° | 109.6° |
| N65 | C64 | O69 | 120.3° | 119.3° |
| C64 | N65 | C66 | 109.3° | 122.6° |
| C64 | N65 | H56 | 125.3° | 118.6° |
| C67 | C66 | N65 | 120.1° | 121.3° |
| C67 | C66 | O70 | 120.1° | 119.4° |
| C66 | C67 | C68 | 111.3° | 109.2° |
| C66 | C67 | H61 | 109.0° | 109.5° |
| C66 | C67 | H62 | 109.0° | 109.5° |
| N65 | C66 | O70 | 119.8° | 119.3° |
| C66 | N65 | H56 | 125.4° | 118.8° |
| C68 | C67 | H61 | 109.0° | 109.5° |
| C68 | C67 | H62 | 109.0° | 109.6° |
| C67 | C68 | H43 | 109.2° | 109.7° |
| C67 | C68 | H42 | 109.2° | 109.6° |
| N51 | C71 | O52 | 120.8° | 119.9° |
| C71 | N51 | H55 | 119.4° | 119.9° |
| O72 | C73 | H66 | 109.5° | 109.5° |
| O72 | C73 | H64 | 109.5° | 109.4° |
| O72 | C73 | H65 | 109.5° | 109.5° |
| O76 | C77 | H51 | 109.5° | 109.5° |
| O76 | C77 | H50 | 109.4° | 109.5° |
| O76 | C77 | H52 | 109.5° | 109.4° |
| C8 | N7 | C9 | 122.7° | 125.8° |
| C8 | N7 | N6 | 114.3° | 108.3° |
| N7 | C8 | H53 | 130.6° | 126.9° |
| C9 | N7 | N6 | 122.9° | 125.9° |
| N7 | C9 | H59 | 109.1° | 109.5° |
| N7 | C9 | H60 | 109.2° | 109.4° |
| N5 | N6 | N7 | 105.7° | 110.2° |
| H6 | C11 | H5 | 109.5° | 109.5° |
| H59 | C9 | H60 | 109.5° | 109.5° |
| H4 | C10 | H3 | 109.5° | 109.5° |
| H7 | C12 | H8 | 109.5° | 109.4° |
| H25 | C3 | H24 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H11 | C19 | H12 | 109.5° | 109.7° |
| H13 | C2 | H14 | 109.5° | 109.5° |
| H16 | C21 | H15 | 109.5° | 109.4° |
| H16 | C21 | H17 | 109.5° | 109.5° |
| H15 | C21 | H17 | 109.4° | 109.5° |
| H22 | C27 | H21 | 109.4° | 109.6° |
| H30 | C40 | H29 | 109.5° | 109.5° |
| H30 | C40 | H28 | 109.5° | 109.5° |
| H29 | C40 | H28 | 109.5° | 109.4° |
| H31 | C41 | H32 | 109.5° | 109.4° |
| H33 | C49 | H34 | 109.5° | 109.5° |
| H36 | C50 | H35 | 109.5° | 109.4° |
| H40 | C59 | H67 | 109.4° | 110.1° |
| H61 | C67 | H62 | 109.5° | 109.5° |
| H43 | C68 | H42 | 109.5° | 109.7° |
| H66 | C73 | H64 | 109.4° | 109.5° |
| H66 | C73 | H65 | 109.5° | 109.5° |
| H64 | C73 | H65 | 109.5° | 109.4° |
| H44 | C74 | H46 | 109.5° | 109.5° |
| H44 | C74 | H45 | 109.5° | 109.4° |
| H46 | C74 | H45 | 109.5° | 109.5° |
| H49 | C75 | H47 | 109.5° | 109.5° |
| H49 | C75 | H48 | 109.4° | 109.5° |
| H47 | C75 | H48 | 109.5° | 109.4° |
| H51 | C77 | H50 | 109.5° | 109.5° |
| H51 | C77 | H52 | 109.5° | 109.5° |
| H50 | C77 | H52 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C1 | C2 | H2 | 120.5° | 119.9° |
| C12 | C1 | C2 | H1 | 120.6° | 120.0° |
| C1 | C12 | C46 | H7 | 120.5° | 120.0° |
| C1 | C12 | C46 | H8 | 120.5° | 120.0° |
| C12 | C1 | C2 | C3 | 176.9° | 180.0° |
| C1 | C12 | C46 | O43 | 109.7° | 180.0° |
| C1 | C12 | C46 | O48 | 70.2° | 0.0° |
| C1 | C12 | H7 | H8 | 118.5° | 119.9° |
| C12 | C1 | H2 | H1 | 118.3° | 119.9° |
| C12 | C1 | C2 | H13 | 62.6° | 60.0° |
| C12 | C1 | C2 | H14 | 56.5° | 60.1° |
| C2 | C1 | C12 | C46 | 68.8° | 180.0° |
| C1 | C2 | C3 | H13 | 120.5° | 120.1° |
| C1 | C2 | C3 | H14 | 120.5° | 120.0° |
| C1 | C2 | C3 | C4 | 171.7° | 180.0° |
| C2 | C1 | C12 | H7 | 51.7° | 59.9° |
| C2 | C1 | C12 | H8 | 170.7° | 60.0° |
| C1 | C2 | C3 | H25 | 67.7° | 60.0° |
| C1 | C2 | C3 | H24 | 51.2° | 60.0° |
| C2 | C1 | H2 | H1 | 118.3° | 120.1° |
| C1 | C2 | H13 | H14 | 118.5° | 120.0° |
| C11 | C10 | C9 | H4 | 120.6° | 120.0° |
| C11 | C10 | C9 | H3 | 120.6° | 120.0° |
| C10 | C11 | C49 | H6 | 120.5° | 120.0° |
| C10 | C11 | C49 | H5 | 120.5° | 120.0° |
| C10 | C11 | C49 | C50 | 162.7° | 180.0° |
| C11 | C10 | C9 | N7 | 159.4° | 180.0° |
| C10 | C11 | H6 | H5 | 118.3° | 119.9° |
| C11 | C10 | C9 | H59 | 39.2° | 60.0° |
| C11 | C10 | C9 | H60 | 80.4° | 60.0° |
| C11 | C10 | H4 | H3 | 118.2° | 120.0° |
| C10 | C11 | C49 | H33 | 42.1° | 60.0° |
| C10 | C11 | C49 | H34 | 76.7° | 60.0° |
| C9 | C10 | C11 | C49 | 80.8° | 180.0° |
| C10 | C9 | N7 | C8 | 65.7° | 125.0° |
| C10 | C9 | N7 | H59 | 120.2° | 120.0° |
| C10 | C9 | N7 | H60 | 120.2° | 120.0° |
| C10 | C9 | N7 | N6 | 114.9° | 55.0° |
| C9 | C10 | C11 | H6 | 39.8° | 60.0° |
| C9 | C10 | C11 | H5 | 158.7° | 59.9° |
| C10 | C9 | H59 | H60 | 119.4° | 120.0° |
| C9 | C10 | H4 | H3 | 118.2° | 119.9° |
| C11 | C49 | C50 | H33 | 120.6° | 120.0° |
| C11 | C49 | C50 | H34 | 120.6° | 120.1° |
| C11 | C49 | C50 | C71 | 161.5° | 180.0° |
| C49 | C11 | H6 | H5 | 118.3° | 120.1° |
| C49 | C11 | C10 | H4 | 39.8° | 60.0° |
| C49 | C11 | C10 | H3 | 158.7° | 60.0° |
| C11 | C49 | H33 | H34 | 118.1° | 120.1° |
| C11 | C49 | C50 | H36 | 78.1° | 60.0° |
| C11 | C49 | C50 | H35 | 41.1° | 60.0° |
| C12 | C46 | O43 | C36 | 174.9° | 180.0° |
| C12 | C46 | O43 | O48 | 180.0° | 179.9° |
| C46 | C12 | H7 | H8 | 118.5° | 120.0° |
| C46 | C12 | C1 | H2 | 51.7° | 60.0° |
| C46 | C12 | C1 | H1 | 170.6° | 60.0° |
| C14 | C13 | C18 | C19 | 179.9° | 179.6° |
| C13 | C14 | C15 | H9 | 180.0° | 179.6° |
| C13 | C14 | C15 | C16 | 0.2° | 0.3° |
| C13 | C14 | C15 | O76 | 180.0° | 179.7° |
| C14 | C13 | C18 | C17 | 0.4° | 0.9° |
| C14 | C13 | C19 | C20 | 100.8° | 165.9° |
| C14 | C13 | C18 | H10 | 179.6° | 179.6° |
| C14 | C13 | C19 | H11 | 19.8° | 46.2° |
| C14 | C13 | C19 | H12 | 138.8° | 74.3° |
| C18 | C13 | C14 | C15 | 0.2° | 0.2° |
| C13 | C18 | C17 | C16 | 0.5° | 1.1° |
| C13 | C18 | C17 | H10 | 180.0° | 179.6° |
| C13 | C18 | C17 | N38 | 179.9° | 179.0° |
| C18 | C13 | C19 | C20 | 79.3° | 13.8° |
| C18 | C13 | C14 | H9 | 179.8° | 179.5° |
| C18 | C13 | C19 | H11 | 160.1° | 133.5° |
| C18 | C13 | C19 | H12 | 41.1° | 106.0° |
| C19 | C13 | C14 | C15 | 179.9° | 179.5° |
| C19 | C13 | C18 | C17 | 179.7° | 178.8° |
| C13 | C19 | C20 | H11 | 120.5° | 119.7° |
| C13 | C19 | C20 | H12 | 120.5° | 119.8° |
| C13 | C19 | C20 | C21 | 64.2° | 45.7° |
| C13 | C19 | C20 | C22 | 115.7° | 134.1° |
| C19 | C13 | C14 | H9 | 0.1° | 0.9° |
| C19 | C13 | C18 | H10 | 0.3° | 0.8° |
| C13 | C19 | H11 | H12 | 118.5° | 120.5° |
| C14 | C15 | C16 | O76 | 179.8° | 180.0° |
| C14 | C15 | C16 | C17 | 0.3° | 0.1° |
| C14 | C15 | C16 | CL45 | 180.0° | 179.9° |
| C14 | C15 | O76 | C77 | 55.8° | 0.0° |
| C15 | C16 | C17 | CL45 | 179.8° | 179.9° |
| C15 | C16 | C17 | C18 | 0.4° | 0.6° |
| C15 | C16 | C17 | N38 | 179.9° | 179.5° |
| C16 | C15 | O76 | C77 | 124.4° | 180.0° |
| C16 | C15 | C14 | H9 | 179.8° | 179.9° |
| O76 | C15 | C16 | C17 | 179.9° | 179.9° |
| O76 | C15 | C16 | CL45 | 0.1° | 0.1° |
| O76 | C15 | C14 | H9 | 0.0° | 0.0° |
| C15 | O76 | C77 | H51 | 180.0° | 60.0° |
| C15 | O76 | C77 | H50 | 60.0° | 60.0° |
| C15 | O76 | C77 | H52 | 60.0° | 180.0° |
| C16 | C17 | C18 | N38 | 179.4° | 179.9° |
| C16 | C17 | N38 | C39 | 98.5° | 177.3° |
| C16 | C17 | N38 | C40 | 81.3° | 1.7° |
| C16 | C17 | C18 | H10 | 179.5° | 179.3° |
| CL45 | C16 | C17 | C18 | 179.8° | 179.4° |
| CL45 | C16 | C17 | N38 | 0.4° | 0.5° |
| C18 | C17 | N38 | C39 | 82.1° | 2.6° |
| C18 | C17 | N38 | C40 | 98.2° | 178.4° |
| C17 | N38 | C39 | C41 | 0.1° | 178.5° |
| C17 | N38 | C39 | C40 | 179.8° | 179.0° |
| C17 | N38 | C39 | O42 | 180.0° | 0.7° |
| N38 | C17 | C18 | H10 | 0.1° | 0.6° |
| C17 | N38 | C40 | H30 | 180.0° | 58.0° |
| C17 | N38 | C40 | H29 | 60.0° | 178.0° |
| C17 | N38 | C40 | H28 | 60.0° | 62.0° |
| C19 | C20 | C21 | C22 | 179.9° | 179.8° |
| C19 | C20 | C22 | C23 | 179.8° | 178.5° |
| C20 | C19 | H11 | H12 | 118.4° | 120.5° |
| C19 | C20 | C21 | H16 | 180.0° | 4.5° |
| C19 | C20 | C21 | H15 | 60.0° | 115.5° |
| C19 | C20 | C21 | H17 | 60.0° | 124.5° |
| C19 | C20 | C22 | H18 | 0.2° | 1.7° |
| C2 | C3 | C4 | H25 | 120.6° | 119.9° |
| C2 | C3 | C4 | H24 | 120.5° | 120.0° |
| C2 | C3 | C4 | C8 | 112.4° | 125.0° |
| C2 | C3 | C4 | N5 | 67.7° | 54.6° |
| C2 | C3 | H25 | H24 | 118.3° | 119.9° |
| C3 | C2 | C1 | H2 | 56.4° | 60.0° |
| C3 | C2 | C1 | H1 | 62.5° | 60.0° |
| C3 | C2 | H13 | H14 | 118.4° | 119.9° |
| C21 | C20 | C22 | C23 | 0.3° | 1.3° |
| C21 | C20 | C19 | H11 | 56.4° | 74.0° |
| C21 | C20 | C19 | H12 | 175.3° | 165.5° |
| C20 | C21 | H16 | H15 | 120.0° | 120.0° |
| C20 | C21 | H16 | H17 | 120.0° | 120.1° |
| C20 | C21 | H15 | H17 | 120.0° | 120.0° |
| C21 | C20 | C22 | H18 | 179.7° | 178.4° |
| C20 | C22 | C23 | H18 | 180.0° | 179.7° |
| C20 | C22 | C23 | C24 | 179.9° | 176.2° |
| C22 | C20 | C19 | H11 | 123.8° | 106.2° |
| C22 | C20 | C19 | H12 | 4.8° | 14.3° |
| C22 | C20 | C21 | H16 | 0.1° | 175.4° |
| C22 | C20 | C21 | H15 | 119.9° | 64.7° |
| C22 | C20 | C21 | H17 | 120.2° | 55.3° |
| C20 | C22 | C23 | H63 | 0.1° | 4.1° |
| C22 | C23 | C24 | H63 | 180.0° | 179.7° |
| C22 | C23 | C24 | C25 | 179.6° | 178.3° |
| C22 | C23 | C24 | H19 | 0.4° | 1.5° |
| C23 | C24 | C25 | H19 | 180.0° | 179.8° |
| C23 | C24 | C25 | C26 | 94.4° | 98.1° |
| C23 | C24 | C25 | O72 | 144.2° | 142.1° |
| C24 | C23 | C22 | H18 | 0.1° | 4.1° |
| C23 | C24 | C25 | H20 | 24.8° | 21.7° |
| C24 | C25 | C26 | O72 | 121.9° | 119.8° |
| C24 | C25 | C26 | H20 | 119.6° | 119.8° |
| C24 | C25 | O72 | H20 | 118.8° | 120.3° |
| C24 | C25 | C26 | C27 | 69.0° | 92.4° |
| C24 | C25 | C26 | N31 | 171.4° | 147.7° |
| C24 | C25 | C26 | O47 | 49.9° | 27.8° |
| C24 | C25 | O72 | C73 | 27.9° | 90.0° |
| C25 | C24 | C23 | H63 | 0.4° | 2.0° |
| C26 | C25 | O72 | H20 | 117.6° | 120.4° |
| C25 | C26 | C27 | N31 | 121.9° | 120.2° |
| C25 | C26 | C27 | O47 | 119.4° | 120.2° |
| C25 | C26 | N31 | O47 | 121.9° | 120.1° |
| C25 | C26 | C27 | C28 | 178.3° | 174.3° |
| C25 | C26 | N31 | C30 | 132.1° | 148.1° |
| C26 | C25 | O72 | C73 | 95.7° | 150.8° |
| C26 | C25 | C24 | H19 | 85.5° | 81.7° |
| C25 | C26 | C27 | H22 | 59.0° | 65.9° |
| C25 | C26 | C27 | H21 | 62.3° | 54.5° |
| C25 | C26 | N31 | H54 | 47.9° | 31.9° |
| C25 | C26 | O47 | H57 | 180.0° | 60.0° |
| O72 | C25 | C26 | C27 | 169.1° | 147.8° |
| O72 | C25 | C26 | N31 | 49.5° | 28.0° |
| O72 | C25 | C26 | O47 | 72.0° | 92.0° |
| O72 | C25 | C24 | H19 | 35.8° | 38.1° |
| C25 | O72 | C73 | H66 | 180.0° | 60.0° |
| C25 | O72 | C73 | H64 | 60.0° | 60.0° |
| C25 | O72 | C73 | H65 | 60.0° | 180.0° |
| C27 | C26 | N31 | O47 | 118.5° | 119.7° |
| C26 | C27 | C28 | H22 | 119.4° | 119.8° |
| C26 | C27 | C28 | H21 | 119.4° | 119.9° |
| C26 | C27 | C28 | C33 | 167.1° | 175.6° |
| C26 | C27 | C28 | O29 | 70.2° | 55.2° |
| C27 | C26 | N31 | C30 | 12.5° | 27.8° |
| C27 | C26 | C25 | H20 | 50.6° | 27.4° |
| C26 | C27 | H22 | H21 | 121.8° | 120.4° |
| C26 | C27 | C28 | H23 | 48.0° | 64.9° |
| C27 | C26 | N31 | H54 | 167.5° | 152.1° |
| C27 | C26 | O47 | H57 | 61.5° | 179.7° |
| N31 | C26 | C27 | C28 | 59.7° | 54.1° |
| C26 | N31 | C30 | H54 | 180.0° | 180.0° |
| C26 | N31 | C30 | O29 | 31.6° | 0.0° |
| C26 | N31 | C30 | O32 | 148.7° | 179.9° |
| N31 | C26 | C25 | H20 | 69.1° | 92.5° |
| N31 | C26 | C27 | H22 | 179.1° | 173.9° |
| N31 | C26 | C27 | H21 | 59.7° | 65.8° |
| N31 | C26 | O47 | H57 | 56.7° | 60.2° |
| O47 | C26 | C27 | C28 | 58.9° | 65.5° |
| O47 | C26 | N31 | C30 | 106.0° | 91.9° |
| O47 | C26 | C25 | H20 | 169.5° | 147.5° |
| O47 | C26 | C27 | H22 | 60.5° | 54.3° |
| O47 | C26 | C27 | H21 | 178.3° | 174.6° |
| O47 | C26 | N31 | H54 | 74.0° | 88.2° |
| C27 | C28 | C33 | O29 | 121.4° | 120.6° |
| C27 | C28 | C33 | H23 | 119.2° | 119.6° |
| C27 | C28 | O29 | H23 | 117.5° | 120.1° |
| C27 | C28 | O29 | C30 | 29.9° | 29.2° |
| C27 | C28 | C33 | C34 | 87.7° | 104.4° |
| C27 | C28 | C33 | C74 | 147.7° | 135.7° |
| C28 | C27 | H22 | H21 | 121.8° | 120.3° |
| C27 | C28 | C33 | H26 | 28.7° | 15.6° |
| C33 | C28 | O29 | H23 | 118.6° | 119.7° |
| C33 | C28 | O29 | C30 | 153.7° | 149.5° |
| C28 | C33 | C34 | C74 | 125.0° | 119.9° |
| C28 | C33 | C34 | H26 | 116.4° | 119.9° |
| C28 | C33 | C74 | H26 | 119.0° | 120.1° |
| C28 | C33 | C34 | C35 | 101.2° | 125.4° |
| C28 | C33 | C34 | O37 | 166.7° | 168.6° |
| C33 | C28 | C27 | H22 | 47.7° | 64.7° |
| C33 | C28 | C27 | H21 | 73.5° | 55.7° |
| C28 | C33 | C34 | H58 | 54.1° | 21.7° |
| C28 | C33 | C74 | H44 | 180.0° | 60.0° |
| C28 | C33 | C74 | H46 | 60.0° | 180.0° |
| C28 | C33 | C74 | H45 | 60.0° | 60.0° |
| C28 | O29 | C30 | N31 | 22.0° | 0.6° |
| C28 | O29 | C30 | O32 | 158.3° | 179.5° |
| O29 | C28 | C33 | C34 | 150.9° | 135.1° |
| O29 | C28 | C33 | C74 | 26.3° | 15.1° |
| O29 | C28 | C27 | H22 | 170.5° | 175.0° |
| O29 | C28 | C27 | H21 | 49.2° | 64.6° |
| O29 | C28 | C33 | H26 | 92.7° | 105.0° |
| C3 | C4 | C8 | N5 | 179.9° | 179.7° |
| C3 | C4 | C8 | N7 | 179.9° | 179.8° |
| C3 | C4 | N5 | N6 | 180.0° | 179.7° |
| C3 | C4 | C8 | H53 | 0.1° | 0.2° |
| C4 | C3 | H25 | H24 | 118.3° | 120.1° |
| C4 | C3 | C2 | H13 | 51.2° | 60.0° |
| C4 | C3 | C2 | H14 | 67.8° | 60.0° |
| N31 | C30 | O29 | O32 | 179.7° | 179.9° |
| C30 | O29 | C28 | H23 | 87.6° | 90.8° |
| O29 | C30 | N31 | H54 | 148.4° | 180.0° |
| O32 | C30 | N31 | H54 | 31.3° | 0.1° |
| C34 | C33 | C74 | H26 | 118.6° | 120.1° |
| C33 | C34 | C35 | O37 | 96.7° | 107.0° |
| C33 | C34 | C35 | H58 | 154.5° | 146.4° |
| C33 | C34 | O37 | H58 | 138.2° | 146.3° |
| C33 | C34 | C35 | C36 | 165.4° | 146.1° |
| C33 | C34 | C35 | C75 | 1.8° | 0.3° |
| C34 | C33 | C28 | H23 | 31.6° | 15.3° |
| C34 | C33 | C74 | H44 | 57.5° | 59.8° |
| C34 | C33 | C74 | H46 | 177.5° | 60.2° |
| C34 | C33 | C74 | H45 | 62.5° | 179.8° |
| C74 | C33 | C34 | C35 | 133.9° | 114.7° |
| C74 | C33 | C34 | O37 | 68.3° | 48.7° |
| C74 | C33 | C28 | H23 | 93.1° | 104.7° |
| C74 | C33 | C34 | H58 | 70.9° | 98.2° |
| C33 | C74 | H44 | H46 | 120.0° | 120.0° |
| C33 | C74 | H44 | H45 | 120.0° | 120.0° |
| C33 | C74 | H46 | H45 | 120.0° | 120.0° |
| C35 | C34 | O37 | H58 | 110.6° | 107.0° |
| C34 | C35 | C36 | C75 | 167.7° | 147.1° |
| C34 | C35 | C36 | O37 | 67.3° | 66.1° |
| C34 | C35 | C75 | O37 | 67.3° | 66.1° |
| C34 | C35 | C36 | C41 | 140.5° | 158.2° |
| C34 | C35 | C36 | O43 | 99.2° | 38.2° |
| C35 | C34 | C33 | H26 | 15.2° | 5.5° |
| C34 | C35 | C36 | H27 | 20.4° | 81.9° |
| C34 | C35 | C75 | H49 | 180.0° | 38.4° |
| C34 | C35 | C75 | H47 | 60.0° | 158.4° |
| C34 | C35 | C75 | H48 | 60.0° | 81.6° |
| O37 | C34 | C33 | H26 | 50.3° | 71.4° |
| C36 | C35 | C75 | O37 | 125.4° | 146.9° |
| C35 | C36 | C41 | O43 | 120.0° | 120.0° |
| C35 | C36 | C41 | H27 | 120.1° | 119.9° |
| C35 | C36 | O43 | H27 | 118.7° | 120.1° |
| C35 | C36 | C41 | C39 | 178.7° | 114.1° |
| C35 | C36 | O43 | C46 | 91.1° | 150.0° |
| C36 | C35 | C34 | H58 | 11.0° | 0.4° |
| C35 | C36 | C41 | H31 | 60.8° | 6.0° |
| C35 | C36 | C41 | H32 | 58.2° | 125.9° |
| C36 | C35 | C75 | H49 | 12.8° | 174.6° |
| C36 | C35 | C75 | H47 | 107.3° | 54.6° |
| C36 | C35 | C75 | H48 | 132.7° | 65.4° |
| C75 | C35 | C36 | C41 | 51.8° | 11.1° |
| C75 | C35 | C36 | O43 | 68.5° | 108.8° |
| C75 | C35 | C34 | H58 | 156.2° | 146.7° |
| C75 | C35 | C36 | H27 | 171.8° | 131.1° |
| C35 | C75 | H49 | H47 | 120.0° | 120.0° |
| C35 | C75 | H49 | H48 | 120.0° | 120.0° |
| C35 | C75 | H47 | H48 | 120.0° | 120.0° |
| O37 | C35 | C36 | C41 | 73.2° | 135.6° |
| O37 | C35 | C36 | O43 | 166.5° | 104.4° |
| O37 | C35 | C36 | H27 | 46.9° | 15.7° |
| O37 | C35 | C75 | H49 | 112.7° | 27.7° |
| O37 | C35 | C75 | H47 | 127.3° | 92.3° |
| O37 | C35 | C75 | H48 | 7.3° | 147.7° |
| C41 | C36 | O43 | H27 | 118.9° | 120.0° |
| C36 | C41 | C39 | H31 | 120.5° | 120.1° |
| C36 | C41 | C39 | H32 | 120.5° | 120.0° |
| C36 | C41 | C39 | N38 | 114.9° | 130.0° |
| C36 | C41 | C39 | O42 | 65.0° | 50.7° |
| C41 | C36 | O43 | C46 | 146.5° | 90.1° |
| C36 | C41 | H31 | H32 | 118.4° | 120.0° |
| O43 | C36 | C41 | C39 | 61.3° | 5.9° |
| C36 | O43 | C46 | O48 | 5.1° | 0.0° |
| O43 | C36 | C41 | H31 | 59.3° | 126.0° |
| O43 | C36 | C41 | H32 | 178.2° | 114.1° |
| C41 | C39 | N38 | O42 | 179.9° | 179.3° |
| C41 | C39 | N38 | C40 | 179.9° | 2.5° |
| C39 | C41 | C36 | H27 | 58.6° | 126.0° |
| C39 | C41 | H31 | H32 | 118.4° | 119.9° |
| C39 | N38 | C40 | H30 | 0.3° | 123.0° |
| C39 | N38 | C40 | H29 | 120.3° | 3.0° |
| C39 | N38 | C40 | H28 | 119.7° | 117.0° |
| N38 | C39 | C41 | H31 | 5.6° | 109.9° |
| N38 | C39 | C41 | H32 | 124.5° | 10.0° |
| O42 | C39 | N38 | C40 | 0.2° | 178.3° |
| O42 | C39 | C41 | H31 | 174.5° | 69.4° |
| O42 | C39 | C41 | H32 | 55.5° | 170.8° |
| C4 | C8 | N7 | H53 | 180.0° | 180.0° |
| C4 | C8 | N7 | C9 | 179.8° | 180.0° |
| C8 | C4 | N5 | N6 | 0.1° | 0.0° |
| C4 | C8 | N7 | N6 | 0.3° | 0.0° |
| C8 | C4 | C3 | H25 | 127.1° | 115.0° |
| C8 | C4 | C3 | H24 | 8.2° | 5.0° |
| N5 | C4 | C8 | N7 | 0.2° | 0.0° |
| C4 | N5 | N6 | N7 | 0.1° | 0.0° |
| N5 | C4 | C8 | H53 | 179.8° | 180.0° |
| N5 | C4 | C3 | H25 | 52.8° | 65.3° |
| N5 | C4 | C3 | H24 | 171.7° | 174.7° |
| N38 | C40 | H30 | H29 | 120.0° | 120.0° |
| N38 | C40 | H30 | H28 | 120.0° | 120.0° |
| N38 | C40 | H29 | H28 | 120.0° | 120.0° |
| O43 | C46 | C12 | H7 | 10.7° | 60.0° |
| O43 | C46 | C12 | H8 | 129.8° | 59.9° |
| C46 | O43 | C36 | H27 | 27.6° | 29.9° |
| O48 | C46 | C12 | H7 | 169.3° | 120.0° |
| O48 | C46 | C12 | H8 | 50.2° | 120.0° |
| C49 | C50 | C71 | H36 | 120.4° | 120.1° |
| C49 | C50 | C71 | H35 | 120.4° | 120.0° |
| C49 | C50 | C71 | N51 | 154.2° | 180.0° |
| C49 | C50 | C71 | O52 | 25.9° | 0.0° |
| C50 | C49 | C11 | H6 | 76.8° | 60.0° |
| C50 | C49 | C11 | H5 | 42.1° | 60.0° |
| C50 | C49 | H33 | H34 | 118.1° | 119.9° |
| C49 | C50 | H36 | H35 | 118.8° | 120.0° |
| C50 | C71 | N51 | C53 | 179.6° | 174.7° |
| C50 | C71 | N51 | O52 | 179.9° | 180.0° |
| C71 | C50 | C49 | H33 | 40.9° | 60.0° |
| C71 | C50 | C49 | H34 | 77.9° | 60.0° |
| C71 | C50 | H36 | H35 | 118.7° | 119.9° |
| C50 | C71 | N51 | H55 | 0.5° | 5.2° |
| C54 | C53 | C58 | N51 | 179.3° | 179.6° |
| C53 | C54 | C55 | C59 | 179.8° | 179.9° |
| C53 | C54 | C55 | C56 | 0.1° | 0.1° |
| C53 | C54 | C55 | C61 | 179.8° | 179.9° |
| C54 | C53 | C58 | C57 | 0.6° | 0.1° |
| C53 | C54 | C59 | N60 | 179.7° | 179.9° |
| C54 | C53 | N51 | C71 | 125.3° | 146.7° |
| C54 | C53 | C58 | H39 | 179.4° | 180.0° |
| C53 | C54 | C59 | H40 | 60.7° | 60.8° |
| C54 | C53 | N51 | H55 | 54.7° | 33.2° |
| C53 | C54 | C59 | H67 | 61.2° | 60.9° |
| C58 | C53 | C54 | C55 | 0.5° | 0.1° |
| C58 | C53 | C54 | C59 | 179.8° | 180.0° |
| C53 | C58 | C57 | C56 | 0.5° | 0.0° |
| C53 | C58 | C57 | H39 | 180.0° | 180.0° |
| C58 | C53 | N51 | C71 | 55.4° | 33.7° |
| C53 | C58 | C57 | H38 | 179.5° | 180.0° |
| C58 | C53 | N51 | H55 | 124.6° | 146.4° |
| N51 | C53 | C54 | C55 | 179.8° | 179.7° |
| N51 | C53 | C54 | C59 | 0.4° | 0.4° |
| N51 | C53 | C58 | C57 | 179.9° | 179.7° |
| C53 | N51 | C71 | H55 | 180.0° | 179.9° |
| C53 | N51 | C71 | O52 | 0.5° | 5.3° |
| N51 | C53 | C58 | H39 | 0.1° | 0.4° |
| C54 | C55 | C56 | C61 | 179.9° | 180.0° |
| C54 | C55 | C56 | C57 | 0.0° | 0.0° |
| C55 | C54 | C59 | N60 | 0.1° | 0.0° |
| C54 | C55 | C61 | N60 | 0.0° | 0.0° |
| C54 | C55 | C61 | O63 | 180.0° | 180.0° |
| C54 | C55 | C56 | H37 | 180.0° | 180.0° |
| C55 | C54 | C59 | H40 | 119.1° | 119.1° |
| C55 | C54 | C59 | H67 | 119.0° | 119.2° |
| C59 | C54 | C55 | C56 | 180.0° | 180.0° |
| C59 | C54 | C55 | C61 | 0.0° | 0.0° |
| C54 | C59 | N60 | H40 | 119.0° | 119.2° |
| C54 | C59 | N60 | H67 | 119.0° | 119.2° |
| C54 | C59 | N60 | C61 | 0.1° | 0.0° |
| C54 | C59 | N60 | C62 | 179.8° | 180.0° |
| C54 | C59 | H40 | H67 | 122.9° | 121.7° |
| C55 | C56 | C57 | H37 | 180.0° | 180.0° |
| C55 | C56 | C57 | C58 | 0.1° | 0.0° |
| C56 | C55 | C61 | N60 | 179.9° | 180.0° |
| C56 | C55 | C61 | O63 | 0.0° | 0.0° |
| C55 | C56 | C57 | H38 | 179.9° | 180.0° |
| C61 | C55 | C56 | C57 | 179.9° | 180.0° |
| C55 | C61 | N60 | C59 | 0.1° | 0.0° |
| C55 | C61 | N60 | O63 | 180.0° | 180.0° |
| C55 | C61 | N60 | C62 | 179.8° | 180.0° |
| C61 | C55 | C56 | H37 | 0.1° | 0.0° |
| C56 | C57 | C58 | H38 | 180.0° | 180.0° |
| C56 | C57 | C58 | H39 | 179.6° | 180.0° |
| C58 | C57 | C56 | H37 | 179.8° | 180.0° |
| C59 | N60 | C61 | C62 | 179.7° | 179.9° |
| C59 | N60 | C61 | O63 | 180.0° | 180.0° |
| C59 | N60 | C62 | C64 | 80.9° | 6.5° |
| C59 | N60 | C62 | C68 | 41.3° | 113.1° |
| N60 | C59 | H40 | H67 | 122.9° | 121.5° |
| C59 | N60 | C62 | H41 | 160.0° | 126.7° |
| C61 | N60 | C62 | C64 | 99.4° | 173.4° |
| C61 | N60 | C62 | C68 | 138.4° | 66.9° |
| C61 | N60 | C59 | H40 | 119.1° | 119.2° |
| C61 | N60 | C62 | H41 | 19.7° | 53.3° |
| C61 | N60 | C59 | H67 | 118.9° | 119.2° |
| O63 | C61 | N60 | C62 | 0.2° | 0.1° |
| C64 | C62 | C68 | N60 | 122.9° | 119.8° |
| C64 | C62 | C68 | H41 | 117.9° | 119.9° |
| C64 | C62 | N60 | H41 | 119.1° | 120.1° |
| C62 | C64 | N65 | O69 | 179.5° | 179.9° |
| C62 | C64 | N65 | C66 | 0.4° | 0.5° |
| C64 | C62 | C68 | C67 | 51.4° | 55.6° |
| C64 | C62 | C68 | H43 | 68.8° | 175.4° |
| C64 | C62 | C68 | H42 | 171.5° | 64.2° |
| C62 | C64 | N65 | H56 | 179.6° | 179.5° |
| C68 | C62 | N60 | H41 | 118.8° | 120.2° |
| C68 | C62 | C64 | N65 | 50.0° | 29.0° |
| C68 | C62 | C64 | O69 | 130.5° | 150.9° |
| C62 | C68 | C67 | C66 | 9.2° | 55.6° |
| C62 | C68 | C67 | H43 | 120.1° | 119.8° |
| C62 | C68 | C67 | H42 | 120.2° | 119.7° |
| C62 | C68 | C67 | H61 | 111.1° | 175.5° |
| C62 | C68 | C67 | H62 | 129.5° | 64.3° |
| C62 | C68 | H43 | H42 | 119.5° | 120.4° |
| N60 | C62 | C64 | N65 | 173.1° | 90.8° |
| N60 | C62 | C64 | O69 | 7.4° | 89.2° |
| N60 | C62 | C68 | C67 | 174.3° | 64.3° |
| C62 | N60 | C59 | H40 | 61.2° | 60.8° |
| N60 | C62 | C68 | H43 | 54.1° | 55.5° |
| N60 | C62 | C68 | H42 | 65.6° | 176.0° |
| C62 | N60 | C59 | H67 | 60.8° | 60.8° |
| C64 | N65 | C66 | C67 | 49.9° | 0.5° |
| C64 | N65 | C66 | H56 | 180.0° | 180.0° |
| C64 | N65 | C66 | O70 | 129.7° | 179.4° |
| N65 | C64 | C62 | H41 | 67.7° | 149.0° |
| O69 | C64 | N65 | C66 | 179.9° | 179.4° |
| O69 | C64 | C62 | H41 | 111.8° | 31.0° |
| O69 | C64 | N65 | H56 | 0.1° | 0.5° |
| C67 | C66 | N65 | O70 | 179.6° | 180.0° |
| C66 | C67 | C68 | H61 | 120.3° | 119.9° |
| C66 | C67 | C68 | H62 | 120.3° | 119.9° |
| C66 | C67 | H61 | H62 | 119.1° | 120.1° |
| C66 | C67 | C68 | H43 | 110.9° | 175.4° |
| C66 | C67 | C68 | H42 | 129.4° | 64.1° |
| C67 | C66 | N65 | H56 | 130.1° | 179.5° |
| N65 | C66 | C67 | C68 | 45.1° | 29.1° |
| N65 | C66 | C67 | H61 | 165.4° | 149.0° |
| N65 | C66 | C67 | H62 | 75.2° | 90.9° |
| O70 | C66 | C67 | C68 | 134.5° | 150.9° |
| O70 | C66 | C67 | H61 | 14.2° | 31.0° |
| O70 | C66 | C67 | H62 | 105.2° | 89.1° |
| O70 | C66 | N65 | H56 | 50.3° | 0.5° |
| C67 | C68 | C62 | H41 | 66.6° | 175.5° |
| C68 | C67 | H61 | H62 | 119.2° | 120.2° |
| C67 | C68 | H43 | H42 | 119.5° | 120.4° |
| N51 | C71 | C50 | H36 | 85.4° | 59.9° |
| N51 | C71 | C50 | H35 | 33.8° | 60.0° |
| O52 | C71 | C50 | H36 | 94.6° | 120.0° |
| O52 | C71 | C50 | H35 | 146.3° | 120.1° |
| O52 | C71 | N51 | H55 | 179.5° | 174.8° |
| C73 | O72 | C25 | H20 | 146.7° | 30.3° |
| O72 | C73 | H66 | H64 | 120.0° | 120.0° |
| O72 | C73 | H66 | H65 | 120.0° | 120.0° |
| O72 | C73 | H64 | H65 | 120.0° | 120.0° |
| O76 | C77 | H51 | H50 | 120.0° | 120.0° |
| O76 | C77 | H51 | H52 | 120.0° | 120.0° |
| O76 | C77 | H50 | H52 | 120.0° | 119.9° |
| C8 | N7 | C9 | N6 | 179.5° | 179.9° |
| C8 | N7 | N6 | N5 | 0.2° | 0.0° |
| C8 | N7 | C9 | H59 | 54.5° | 5.0° |
| C8 | N7 | C9 | H60 | 174.1° | 115.0° |
| C9 | N7 | N6 | N5 | 179.7° | 180.0° |
| C9 | N7 | C8 | H53 | 0.2° | 0.0° |
| N7 | C9 | H59 | H60 | 119.4° | 120.0° |
| N7 | C9 | C10 | H4 | 80.0° | 59.9° |
| N7 | C9 | C10 | H3 | 38.9° | 60.0° |
| N6 | N7 | C8 | H53 | 179.7° | 179.9° |
| N6 | N7 | C9 | H59 | 125.0° | 175.0° |
| N6 | N7 | C9 | H60 | 5.3° | 65.0° |
| H6 | C11 | C10 | H4 | 160.3° | 60.0° |
| H6 | C11 | C10 | H3 | 80.8° | 180.0° |
| H6 | C11 | C49 | H33 | 162.6° | 180.0° |
| H6 | C11 | C49 | H34 | 43.8° | 60.0° |
| H5 | C11 | C10 | H4 | 80.7° | 180.0° |
| H5 | C11 | C10 | H3 | 38.1° | 60.0° |
| H5 | C11 | C49 | H33 | 78.5° | 60.0° |
| H5 | C11 | C49 | H34 | 162.8° | 180.0° |
| H59 | C9 | C10 | H4 | 159.8° | 180.0° |
| H59 | C9 | C10 | H3 | 81.3° | 60.1° |
| H60 | C9 | C10 | H4 | 40.2° | 60.0° |
| H60 | C9 | C10 | H3 | 159.1° | 180.0° |
| H7 | C12 | C1 | H2 | 172.2° | 60.1° |
| H7 | C12 | C1 | H1 | 68.9° | 180.0° |
| H8 | C12 | C1 | H2 | 68.8° | 180.0° |
| H8 | C12 | C1 | H1 | 50.1° | 60.1° |
| H25 | C3 | C2 | H13 | 171.8° | 180.0° |
| H25 | C3 | C2 | H14 | 52.8° | 60.0° |
| H24 | C3 | C2 | H13 | 69.3° | 60.1° |
| H24 | C3 | C2 | H14 | 171.7° | 180.0° |
| H2 | C1 | C2 | H13 | 176.9° | 60.0° |
| H2 | C1 | C2 | H14 | 64.1° | NaN° |
| H1 | C1 | C2 | H13 | 58.0° | 180.0° |
| H1 | C1 | C2 | H14 | 177.0° | 60.0° |
| H16 | C21 | H15 | H17 | 120.0° | 120.0° |
| H18 | C22 | C23 | H63 | 179.9° | 175.7° |
| H63 | C23 | C24 | H19 | 179.6° | 178.2° |
| H19 | C24 | C25 | H20 | 155.2° | 158.5° |
| H22 | C27 | C28 | H23 | 71.4° | 54.9° |
| H21 | C27 | C28 | H23 | 167.4° | 175.3° |
| H23 | C28 | C33 | H26 | 147.9° | 135.2° |
| H26 | C33 | C34 | H58 | 170.5° | 141.7° |
| H26 | C33 | C74 | H44 | 61.0° | 179.9° |
| H26 | C33 | C74 | H46 | 59.0° | 59.9° |
| H26 | C33 | C74 | H45 | 178.9° | 60.1° |
| H27 | C36 | C41 | H31 | 179.1° | 113.9° |
| H27 | C36 | C41 | H32 | 61.9° | 6.0° |
| H30 | C40 | H29 | H28 | 120.0° | 120.0° |
| H33 | C49 | C50 | H36 | 161.3° | 180.0° |
| H33 | C49 | C50 | H35 | 79.5° | 60.0° |
| H34 | C49 | C50 | H36 | 42.5° | 60.1° |
| H34 | C49 | C50 | H35 | 161.7° | 180.0° |
| H37 | C56 | C57 | H38 | 0.2° | 0.0° |
| H38 | C57 | C58 | H39 | 0.4° | 0.0° |
| H41 | C62 | C68 | H43 | 173.3° | 64.7° |
| H41 | C62 | C68 | H42 | 53.6° | 55.8° |
| H61 | C67 | C68 | H43 | 128.8° | 64.7° |
| H61 | C67 | C68 | H42 | 9.1° | 55.8° |
| H62 | C67 | C68 | H43 | 9.3° | 55.5° |
| H62 | C67 | C68 | H42 | 110.4° | 176.0° |
| H66 | C73 | H64 | H65 | 120.0° | 120.0° |
| H44 | C74 | H46 | H45 | 120.0° | 119.9° |
| H49 | C75 | H47 | H48 | 120.0° | 120.0° |
| H51 | C77 | H50 | H52 | 120.0° | 120.0° |
