X5K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O53 | C51 | doub | 1.21Å | 1.23Å | |
| C51 | C50 | sing | 1.51Å | 1.51Å | |
| C51 | N52 | sing | 1.35Å | 1.33Å | |
| C50 | C48 | sing | 1.53Å | 1.52Å | |
| C54 | N52 | sing | 1.47Å | 1.46Å | |
| C54 | C57 | sing | 1.53Å | 1.48Å | |
| C54 | C56 | sing | 1.53Å | 1.48Å | |
| C48 | N47 | sing | 1.47Å | 1.46Å | |
| C57 | C56 | sing | 1.53Å | 1.48Å | |
| C49 | N47 | sing | 1.46Å | 1.46Å | |
| N47 | C45 | sing | 1.38Å | 1.35Å | |
| C45 | N44 | doub | 1.33Å | 1.34Å | Aromatic |
| C45 | N46 | sing | 1.33Å | 1.34Å | Aromatic |
| N44 | C43 | sing | 1.33Å | 1.34Å | Aromatic |
| N46 | C41 | doub | 1.33Å | 1.34Å | Aromatic |
| C59 | N55 | sing | 1.47Å | 1.46Å | |
| C43 | N55 | sing | 1.38Å | 1.35Å | |
| C43 | N42 | doub | 1.33Å | 1.34Å | Aromatic |
| N55 | C58 | sing | 1.46Å | 1.45Å | |
| C58 | C60 | sing | 1.51Å | 1.51Å | |
| C41 | N42 | sing | 1.33Å | 1.34Å | Aromatic |
| C41 | N2 | sing | 1.38Å | 1.35Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| N2 | C3 | sing | 1.47Å | 1.47Å | |
| N2 | C1 | sing | 1.47Å | 1.46Å | |
| C65 | C64 | sing | 1.51Å | 1.49Å | |
| C60 | C64 | doub | 1.35Å | 1.40Å | Aromatic |
| C60 | C61 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C1 | sing | 1.53Å | 1.51Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C64 | N63 | sing | 1.35Å | 1.33Å | Aromatic |
| C11 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C12 | sing | 1.51Å | 1.51Å | |
| C23 | N24 | sing | 1.46Å | 1.46Å | |
| C5 | C7 | sing | 1.53Å | 1.53Å | |
| C22 | C21 | sing | 1.51Å | 1.49Å | |
| C38 | C37 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C16 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C61 | C66 | sing | 1.51Å | 1.49Å | |
| C61 | N62 | doub | 1.31Å | 1.32Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| O35 | C33 | doub | 1.21Å | 1.22Å | |
| N24 | C25 | sing | 1.35Å | 1.33Å | |
| N63 | N62 | sing | 1.40Å | 1.36Å | Aromatic |
| N63 | C67 | sing | 1.47Å | 1.46Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| N36 | C34 | sing | 1.46Å | 1.45Å | |
| N36 | C9 | sing | 1.35Å | 1.34Å | |
| O27 | C25 | doub | 1.21Å | 1.23Å | |
| C21 | C17 | doub | 1.35Å | 1.38Å | Aromatic |
| C21 | N20 | sing | 1.31Å | 1.38Å | Aromatic |
| C15 | C17 | sing | 1.48Å | 1.48Å | |
| C15 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.51Å | 1.53Å | |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C37 | C34 | sing | 1.53Å | 1.56Å | |
| C37 | C40 | sing | 1.53Å | 1.53Å | |
| C37 | C39 | sing | 1.53Å | 1.53Å | |
| C33 | C34 | sing | 1.51Å | 1.53Å | |
| C33 | N31 | sing | 1.35Å | 1.34Å | |
| C17 | S18 | sing | 1.76Å | 1.73Å | Aromatic |
| C9 | O10 | doub | 1.21Å | 1.23Å | |
| N20 | C19 | doub | 1.29Å | 1.30Å | Aromatic |
| C26 | N31 | sing | 1.47Å | 1.46Å | |
| C26 | C28 | sing | 1.54Å | 1.54Å | |
| N31 | C30 | sing | 1.47Å | 1.46Å | |
| C19 | S18 | sing | 1.71Å | 1.72Å | Aromatic |
| C28 | C29 | sing | 1.55Å | 1.52Å | |
| C30 | C29 | sing | 1.55Å | 1.52Å | |
| C29 | O32 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C48 | H5 | sing | 1.09Å | 1.10Å | |
| C48 | H6 | sing | 1.09Å | 1.10Å | |
| C49 | H7 | sing | 1.09Å | 1.10Å | |
| C49 | H8 | sing | 1.09Å | 1.10Å | |
| C49 | H9 | sing | 1.09Å | 1.10Å | |
| C50 | H10 | sing | 1.09Å | 1.10Å | |
| C50 | H11 | sing | 1.09Å | 1.10Å | |
| C56 | H12 | sing | 1.09Å | 1.10Å | |
| C56 | H13 | sing | 1.09Å | 1.10Å | |
| C57 | H14 | sing | 1.09Å | 1.10Å | |
| C57 | H15 | sing | 1.09Å | 1.10Å | |
| C58 | H16 | sing | 1.09Å | 1.10Å | |
| C58 | H17 | sing | 1.09Å | 1.10Å | |
| C59 | H18 | sing | 1.09Å | 1.10Å | |
| C59 | H19 | sing | 1.09Å | 1.10Å | |
| C59 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.08Å | 1.08Å | |
| C13 | H22 | sing | 1.08Å | 1.08Å | |
| C14 | H23 | sing | 1.08Å | 1.08Å | |
| C16 | H24 | sing | 1.08Å | 1.08Å | |
| C19 | H25 | sing | 1.08Å | 1.08Å | |
| C22 | H26 | sing | 1.09Å | 1.10Å | |
| C22 | H27 | sing | 1.09Å | 1.10Å | |
| C22 | H28 | sing | 1.09Å | 1.10Å | |
| C23 | H29 | sing | 1.09Å | 1.10Å | |
| C23 | H30 | sing | 1.09Å | 1.10Å | |
| C26 | H31 | sing | 1.09Å | 1.10Å | |
| C28 | H32 | sing | 1.09Å | 1.10Å | |
| C28 | H33 | sing | 1.09Å | 1.10Å | |
| C29 | H34 | sing | 1.09Å | 1.10Å | |
| C30 | H35 | sing | 1.09Å | 1.10Å | |
| C30 | H36 | sing | 1.09Å | 1.10Å | |
| C34 | H37 | sing | 1.09Å | 1.10Å | |
| C38 | H38 | sing | 1.09Å | 1.10Å | |
| C38 | H39 | sing | 1.09Å | 1.10Å | |
| C38 | H40 | sing | 1.09Å | 1.10Å | |
| C39 | H41 | sing | 1.09Å | 1.10Å | |
| C39 | H42 | sing | 1.09Å | 1.10Å | |
| C39 | H43 | sing | 1.09Å | 1.10Å | |
| C4 | H44 | sing | 1.09Å | 1.10Å | |
| C4 | H45 | sing | 1.09Å | 1.10Å | |
| C40 | H46 | sing | 1.09Å | 1.10Å | |
| C40 | H47 | sing | 1.09Å | 1.10Å | |
| C40 | H48 | sing | 1.09Å | 1.10Å | |
| C5 | H49 | sing | 1.09Å | 1.10Å | |
| C54 | H50 | sing | 1.09Å | 1.10Å | |
| C6 | H51 | sing | 1.09Å | 1.10Å | |
| C6 | H52 | sing | 1.09Å | 1.10Å | |
| C65 | H53 | sing | 1.09Å | 1.10Å | |
| C65 | H54 | sing | 1.09Å | 1.10Å | |
| C65 | H55 | sing | 1.09Å | 1.10Å | |
| C66 | H56 | sing | 1.09Å | 1.10Å | |
| C66 | H57 | sing | 1.09Å | 1.10Å | |
| C66 | H58 | sing | 1.09Å | 1.10Å | |
| C67 | H59 | sing | 1.09Å | 1.10Å | |
| C67 | H60 | sing | 1.09Å | 1.10Å | |
| C67 | H61 | sing | 1.09Å | 1.10Å | |
| C7 | H62 | sing | 1.09Å | 1.10Å | |
| C7 | H63 | sing | 1.09Å | 1.10Å | |
| C8 | H64 | sing | 1.09Å | 1.10Å | |
| C8 | H65 | sing | 1.09Å | 1.10Å | |
| N24 | H66 | sing | 0.97Å | 1.00Å | |
| N36 | H67 | sing | 0.97Å | 1.00Å | |
| N52 | H68 | sing | 0.97Å | 1.00Å | |
| O32 | H69 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O53 | C51 | C50 | 121.7° | 120.0° |
| O53 | C51 | N52 | 122.7° | 120.0° |
| C50 | C51 | N52 | 115.7° | 120.0° |
| C51 | C50 | C48 | 110.4° | 109.5° |
| C51 | C50 | H10 | 109.3° | 109.5° |
| C51 | C50 | H11 | 109.2° | 109.5° |
| C51 | N52 | C54 | 123.0° | 120.0° |
| C51 | N52 | H68 | 118.5° | 120.0° |
| C50 | C48 | N47 | 112.9° | 109.5° |
| C50 | C48 | H5 | 108.6° | 109.5° |
| C50 | C48 | H6 | 108.6° | 109.5° |
| C48 | C50 | H10 | 109.2° | 109.5° |
| C48 | C50 | H11 | 109.2° | 109.4° |
| N52 | C54 | C57 | 118.5° | 117.5° |
| N52 | C54 | C56 | 118.4° | 117.5° |
| N52 | C54 | H50 | 116.2° | 115.6° |
| C54 | N52 | H68 | 118.5° | 120.0° |
| C57 | C54 | C56 | 60.2° | 59.9° |
| C54 | C57 | C56 | 59.9° | 60.0° |
| C54 | C57 | H14 | 120.0° | 117.4° |
| C54 | C57 | H15 | 120.0° | 117.5° |
| C57 | C54 | H50 | 115.9° | 117.5° |
| C54 | C56 | C57 | 59.9° | 60.1° |
| C54 | C56 | H12 | 120.0° | 117.5° |
| C54 | C56 | H13 | 120.0° | 117.5° |
| C56 | C54 | H50 | 115.9° | 117.6° |
| C48 | N47 | C49 | 117.9° | 120.0° |
| C48 | N47 | C45 | 120.8° | 120.0° |
| N47 | C48 | H5 | 108.6° | 109.5° |
| N47 | C48 | H6 | 108.6° | 109.5° |
| C57 | C56 | H12 | 120.0° | 117.5° |
| C57 | C56 | H13 | 120.1° | 117.5° |
| C56 | C57 | H14 | 120.0° | 117.5° |
| C56 | C57 | H15 | 120.0° | 117.5° |
| C49 | N47 | C45 | 121.2° | 120.0° |
| N47 | C49 | H7 | 109.5° | 109.5° |
| N47 | C49 | H8 | 109.5° | 109.4° |
| N47 | C49 | H9 | 109.5° | 109.5° |
| N47 | C45 | N44 | 121.1° | 120.0° |
| N47 | C45 | N46 | 112.3° | 120.0° |
| N44 | C45 | N46 | 126.5° | 120.1° |
| C45 | N44 | C43 | 113.6° | 120.0° |
| C45 | N46 | C41 | 113.7° | 120.0° |
| N44 | C43 | N55 | 120.4° | 120.0° |
| N44 | C43 | N42 | 126.1° | 120.0° |
| N46 | C41 | N42 | 126.2° | 120.0° |
| N46 | C41 | N2 | 116.8° | 120.0° |
| C59 | N55 | C43 | 121.5° | 120.0° |
| C59 | N55 | C58 | 115.3° | 120.0° |
| N55 | C59 | H18 | 109.5° | 109.4° |
| N55 | C59 | H19 | 109.5° | 109.4° |
| N55 | C59 | H20 | 109.5° | 109.5° |
| N55 | C43 | N42 | 113.5° | 120.0° |
| C43 | N55 | C58 | 120.5° | 120.0° |
| C43 | N42 | C41 | 113.8° | 120.0° |
| N55 | C58 | C60 | 112.7° | 109.5° |
| N55 | C58 | H16 | 108.7° | 109.5° |
| N55 | C58 | H17 | 108.6° | 109.5° |
| C58 | C60 | C64 | 126.3° | 126.0° |
| C58 | C60 | C61 | 130.5° | 126.1° |
| C60 | C58 | H16 | 108.7° | 109.4° |
| C60 | C58 | H17 | 108.6° | 109.5° |
| N42 | C41 | N2 | 116.9° | 120.0° |
| C41 | N2 | C3 | 122.4° | 111.0° |
| C41 | N2 | C1 | 121.5° | 111.0° |
| C3 | C4 | C5 | 107.0° | 109.2° |
| C4 | C3 | N2 | 112.2° | 109.5° |
| C4 | C3 | H3 | 108.8° | 109.4° |
| C4 | C3 | H4 | 108.8° | 109.5° |
| C3 | C4 | H44 | 110.1° | 109.5° |
| C3 | C4 | H45 | 110.1° | 109.5° |
| C4 | C5 | C6 | 110.4° | 109.2° |
| C4 | C5 | C7 | 118.5° | 109.6° |
| C5 | C4 | H44 | 110.1° | 109.5° |
| C5 | C4 | H45 | 110.1° | 109.5° |
| C4 | C5 | H49 | 103.6° | 109.5° |
| C3 | N2 | C1 | 114.8° | 111.2° |
| N2 | C3 | H3 | 108.8° | 109.5° |
| N2 | C3 | H4 | 108.8° | 109.4° |
| N2 | C1 | C6 | 110.1° | 109.5° |
| N2 | C1 | H1 | 109.3° | 109.5° |
| N2 | C1 | H2 | 109.3° | 109.5° |
| C65 | C64 | C60 | 128.6° | 126.1° |
| C65 | C64 | N63 | 123.6° | 126.1° |
| C64 | C65 | H53 | 109.5° | 109.5° |
| C64 | C65 | H54 | 109.4° | 109.5° |
| C64 | C65 | H55 | 109.4° | 109.5° |
| C64 | C60 | C61 | 103.1° | 107.9° |
| C60 | C64 | N63 | 107.8° | 107.7° |
| C60 | C61 | C66 | 128.4° | 125.9° |
| C60 | C61 | N62 | 111.9° | 108.2° |
| C1 | C6 | C5 | 107.7° | 109.3° |
| C6 | C1 | H1 | 109.3° | 109.4° |
| C6 | C1 | H2 | 109.3° | 109.5° |
| C1 | C6 | H51 | 109.9° | 109.5° |
| C1 | C6 | H52 | 109.9° | 109.5° |
| C6 | C5 | C7 | 115.0° | 109.5° |
| C6 | C5 | H49 | 103.7° | 109.6° |
| C5 | C6 | H51 | 109.9° | 109.5° |
| C5 | C6 | H52 | 109.9° | 109.5° |
| C64 | N63 | N62 | 112.1° | 108.0° |
| C64 | N63 | C67 | 128.3° | 126.0° |
| C16 | C11 | C12 | 121.0° | 120.2° |
| C11 | C16 | C15 | 120.6° | 119.8° |
| C16 | C11 | H21 | 119.5° | 119.9° |
| C11 | C16 | H24 | 119.7° | 120.1° |
| C11 | C12 | C23 | 122.3° | 119.9° |
| C11 | C12 | C13 | 118.2° | 120.3° |
| C12 | C11 | H21 | 119.5° | 119.9° |
| C12 | C23 | N24 | 110.6° | 109.5° |
| C23 | C12 | C13 | 119.5° | 119.8° |
| C12 | C23 | H29 | 109.2° | 109.5° |
| C12 | C23 | H30 | 109.2° | 109.5° |
| C23 | N24 | C25 | 122.3° | 120.0° |
| N24 | C23 | H29 | 109.2° | 109.5° |
| N24 | C23 | H30 | 109.2° | 109.5° |
| C23 | N24 | H66 | 118.8° | 119.9° |
| C5 | C7 | C8 | 117.2° | 109.5° |
| C7 | C5 | H49 | 103.6° | 109.5° |
| C5 | C7 | H62 | 107.5° | 109.5° |
| C5 | C7 | H63 | 107.5° | 109.5° |
| C22 | C21 | C17 | 127.1° | 122.9° |
| C22 | C21 | N20 | 118.0° | 122.9° |
| C21 | C22 | H26 | 109.5° | 109.4° |
| C21 | C22 | H27 | 109.4° | 109.5° |
| C21 | C22 | H28 | 109.5° | 109.4° |
| C38 | C37 | C34 | 110.5° | 109.4° |
| C38 | C37 | C40 | 108.9° | 109.4° |
| C38 | C37 | C39 | 109.0° | 109.4° |
| C37 | C38 | H38 | 109.5° | 109.5° |
| C37 | C38 | H39 | 109.5° | 109.5° |
| C37 | C38 | H40 | 109.5° | 109.5° |
| C7 | C8 | C9 | 113.1° | 109.5° |
| C8 | C7 | H62 | 107.5° | 109.5° |
| C8 | C7 | H63 | 107.5° | 109.5° |
| C7 | C8 | H64 | 108.6° | 109.5° |
| C7 | C8 | H65 | 108.6° | 109.5° |
| C16 | C15 | C17 | 121.3° | 120.2° |
| C16 | C15 | C14 | 118.2° | 119.7° |
| C15 | C16 | H24 | 119.7° | 120.0° |
| C66 | C61 | N62 | 119.7° | 125.9° |
| C61 | C66 | H56 | 109.5° | 109.5° |
| C61 | C66 | H57 | 109.5° | 109.5° |
| C61 | C66 | H58 | 109.5° | 109.4° |
| C61 | N62 | N63 | 105.1° | 108.2° |
| C12 | C13 | C14 | 121.1° | 120.1° |
| C12 | C13 | H22 | 119.5° | 119.9° |
| O35 | C33 | C34 | 119.6° | 120.0° |
| O35 | C33 | N31 | 121.6° | 120.0° |
| N24 | C25 | O27 | 123.1° | 120.0° |
| N24 | C25 | C26 | 116.5° | 120.0° |
| C25 | N24 | H66 | 118.8° | 120.0° |
| N62 | N63 | C67 | 119.6° | 126.0° |
| N63 | C67 | H59 | 109.5° | 109.5° |
| N63 | C67 | H60 | 109.5° | 109.5° |
| N63 | C67 | H61 | 109.4° | 109.4° |
| C8 | C9 | N36 | 116.6° | 120.0° |
| C8 | C9 | O10 | 121.1° | 119.9° |
| C9 | C8 | H64 | 108.5° | 109.5° |
| C9 | C8 | H65 | 108.6° | 109.5° |
| C34 | N36 | C9 | 120.8° | 120.0° |
| N36 | C34 | C37 | 112.1° | 109.5° |
| N36 | C34 | C33 | 107.9° | 109.5° |
| N36 | C34 | H37 | 108.2° | 109.5° |
| C34 | N36 | H67 | 119.6° | 120.0° |
| N36 | C9 | O10 | 122.3° | 120.0° |
| C9 | N36 | H67 | 119.6° | 120.0° |
| O27 | C25 | C26 | 120.4° | 120.0° |
| C17 | C21 | N20 | 114.9° | 114.2° |
| C21 | C17 | C15 | 131.2° | 126.1° |
| C21 | C17 | S18 | 109.8° | 107.8° |
| C21 | N20 | C19 | 110.3° | 117.3° |
| C17 | C15 | C14 | 120.5° | 120.1° |
| C15 | C17 | S18 | 118.9° | 126.1° |
| C15 | C14 | C13 | 120.8° | 119.8° |
| C15 | C14 | H23 | 119.6° | 120.1° |
| C25 | C26 | N31 | 111.0° | 109.8° |
| C25 | C26 | C28 | 111.7° | 109.9° |
| C25 | C26 | H31 | 109.9° | 109.9° |
| C14 | C13 | H22 | 119.4° | 119.9° |
| C13 | C14 | H23 | 119.6° | 120.1° |
| C34 | C37 | C40 | 108.4° | 109.5° |
| C34 | C37 | C39 | 110.8° | 109.5° |
| C37 | C34 | C33 | 114.0° | 109.4° |
| C37 | C34 | H37 | 107.0° | 109.5° |
| C40 | C37 | C39 | 109.1° | 109.5° |
| C37 | C40 | H46 | 109.5° | 109.5° |
| C37 | C40 | H47 | 109.4° | 109.5° |
| C37 | C40 | H48 | 109.5° | 109.4° |
| C37 | C39 | H41 | 109.5° | 109.4° |
| C37 | C39 | H42 | 109.4° | 109.5° |
| C37 | C39 | H43 | 109.5° | 109.5° |
| C34 | C33 | N31 | 118.9° | 120.0° |
| C33 | C34 | H37 | 107.3° | 109.5° |
| C33 | N31 | C26 | 119.1° | 125.6° |
| C33 | N31 | C30 | 128.8° | 125.7° |
| C17 | S18 | C19 | 88.8° | 90.3° |
| N20 | C19 | S18 | 116.1° | 110.3° |
| N20 | C19 | H25 | 121.9° | 124.9° |
| N31 | C26 | C28 | 103.6° | 107.2° |
| C26 | N31 | C30 | 112.1° | 108.7° |
| N31 | C26 | H31 | 110.8° | 109.9° |
| C26 | C28 | C29 | 104.3° | 103.0° |
| C28 | C26 | H31 | 109.7° | 110.1° |
| C26 | C28 | H32 | 110.8° | 110.8° |
| C26 | C28 | H33 | 110.7° | 110.7° |
| N31 | C30 | C29 | 102.3° | 104.8° |
| N31 | C30 | H35 | 111.2° | 110.4° |
| N31 | C30 | H36 | 111.2° | 110.5° |
| S18 | C19 | H25 | 121.9° | 124.8° |
| C28 | C29 | C30 | 103.0° | 101.6° |
| C28 | C29 | O32 | 110.3° | 111.0° |
| C29 | C28 | H32 | 110.8° | 110.7° |
| C29 | C28 | H33 | 110.7° | 110.7° |
| C28 | C29 | H34 | 110.3° | 111.0° |
| C30 | C29 | O32 | 110.9° | 110.9° |
| C30 | C29 | H34 | 110.4° | 111.0° |
| C29 | C30 | H35 | 111.2° | 110.3° |
| C29 | C30 | H36 | 111.2° | 110.4° |
| O32 | C29 | H34 | 111.7° | 110.9° |
| C29 | O32 | H69 | 109.5° | 114.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C3 | H4 | 109.4° | 109.5° |
| H5 | C48 | H6 | 109.5° | 109.5° |
| H7 | C49 | H8 | 109.5° | 109.5° |
| H7 | C49 | H9 | 109.4° | 109.5° |
| H8 | C49 | H9 | 109.5° | 109.5° |
| H10 | C50 | H11 | 109.5° | 109.4° |
| H12 | C56 | H13 | 109.4° | 115.5° |
| H14 | C57 | H15 | 109.5° | 115.6° |
| H16 | C58 | H17 | 109.5° | 109.5° |
| H18 | C59 | H19 | 109.5° | 109.5° |
| H18 | C59 | H20 | 109.5° | 109.5° |
| H19 | C59 | H20 | 109.5° | 109.5° |
| H26 | C22 | H27 | 109.5° | 109.5° |
| H26 | C22 | H28 | 109.5° | 109.5° |
| H27 | C22 | H28 | 109.5° | 109.5° |
| H29 | C23 | H30 | 109.5° | 109.4° |
| H32 | C28 | H33 | 109.4° | 110.8° |
| H35 | C30 | H36 | 109.5° | 110.3° |
| H38 | C38 | H39 | 109.5° | 109.4° |
| H38 | C38 | H40 | 109.5° | 109.4° |
| H39 | C38 | H40 | 109.4° | 109.4° |
| H41 | C39 | H42 | 109.5° | 109.5° |
| H41 | C39 | H43 | 109.5° | 109.5° |
| H42 | C39 | H43 | 109.5° | 109.5° |
| H44 | C4 | H45 | 109.5° | 109.5° |
| H46 | C40 | H47 | 109.5° | 109.5° |
| H46 | C40 | H48 | 109.4° | 109.5° |
| H47 | C40 | H48 | 109.5° | 109.4° |
| H51 | C6 | H52 | 109.5° | 109.5° |
| H53 | C65 | H54 | 109.5° | 109.4° |
| H53 | C65 | H55 | 109.5° | 109.5° |
| H54 | C65 | H55 | 109.5° | 109.4° |
| H56 | C66 | H57 | 109.4° | 109.6° |
| H56 | C66 | H58 | 109.5° | 109.5° |
| H57 | C66 | H58 | 109.5° | 109.4° |
| H59 | C67 | H60 | 109.5° | 109.5° |
| H59 | C67 | H61 | 109.5° | 109.5° |
| H60 | C67 | H61 | 109.5° | 109.5° |
| H62 | C7 | H63 | 109.5° | 109.4° |
| H64 | C8 | H65 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O53 | C51 | C50 | N52 | 179.4° | 180.0° |
| O53 | C51 | C50 | C48 | 106.3° | 0.0° |
| O53 | C51 | N52 | C54 | 0.2° | 0.0° |
| O53 | C51 | C50 | H10 | 13.9° | 120.0° |
| O53 | C51 | C50 | H11 | 133.6° | 120.0° |
| O53 | C51 | N52 | H68 | 179.8° | 180.0° |
| C51 | C50 | C48 | H10 | 120.2° | 120.1° |
| C51 | C50 | C48 | H11 | 120.1° | 120.0° |
| C50 | C51 | N52 | C54 | 179.2° | 180.0° |
| C51 | C50 | C48 | N47 | 133.0° | 175.7° |
| C51 | C50 | C48 | H5 | 12.5° | 64.3° |
| C51 | C50 | C48 | H6 | 106.5° | 55.6° |
| C51 | C50 | H10 | H11 | 119.6° | 120.0° |
| C50 | C51 | N52 | H68 | 0.8° | 0.0° |
| N52 | C51 | C50 | C48 | 73.1° | 180.0° |
| C51 | N52 | C54 | H68 | 180.0° | 180.0° |
| C51 | N52 | C54 | C57 | 127.9° | 155.0° |
| C51 | N52 | C54 | C56 | 162.6° | 136.4° |
| N52 | C51 | C50 | H10 | 166.8° | 60.0° |
| N52 | C51 | C50 | H11 | 47.0° | 60.0° |
| C51 | N52 | C54 | H50 | 17.4° | 9.3° |
| C50 | C48 | N47 | H5 | 120.5° | 120.0° |
| C50 | C48 | N47 | H6 | 120.5° | 120.0° |
| C50 | C48 | N47 | C49 | 90.2° | 93.8° |
| C50 | C48 | N47 | C45 | 86.0° | 86.3° |
| C50 | C48 | H5 | H6 | 118.4° | 120.0° |
| C48 | C50 | H10 | H11 | 119.5° | 119.9° |
| N52 | C54 | C57 | C56 | 108.2° | 107.4° |
| N52 | C54 | C57 | H50 | 145.4° | 145.0° |
| N52 | C54 | C56 | H50 | 145.2° | 145.1° |
| N52 | C54 | C56 | H12 | 142.2° | 0.1° |
| N52 | C54 | C56 | H13 | 1.1° | 145.0° |
| N52 | C54 | C57 | H14 | 1.2° | 145.0° |
| N52 | C54 | C57 | H15 | 142.4° | 0.1° |
| C57 | C54 | C56 | H50 | 106.4° | 107.5° |
| C54 | C57 | C56 | H14 | 109.4° | 107.4° |
| C54 | C57 | C56 | H15 | 109.4° | 107.5° |
| C57 | C54 | C56 | H12 | 109.4° | 107.5° |
| C57 | C54 | C56 | H13 | 109.5° | 107.5° |
| C54 | C57 | H14 | H15 | 144.8° | 145.6° |
| C57 | C54 | N52 | H68 | 52.1° | 25.0° |
| C54 | C56 | H12 | H13 | 144.8° | 145.6° |
| C56 | C54 | N52 | H68 | 17.4° | 43.6° |
| C48 | N47 | C49 | C45 | 176.2° | 180.0° |
| C48 | N47 | C45 | N44 | 67.7° | 3.5° |
| C48 | N47 | C45 | N46 | 109.2° | 175.8° |
| N47 | C48 | H5 | H6 | 118.5° | 120.0° |
| C48 | N47 | C49 | H7 | 180.0° | 90.0° |
| C48 | N47 | C49 | H8 | 60.0° | 150.0° |
| C48 | N47 | C49 | H9 | 60.0° | 30.0° |
| N47 | C48 | C50 | H10 | 106.9° | 64.3° |
| N47 | C48 | C50 | H11 | 12.8° | 55.6° |
| C57 | C56 | H12 | H13 | 144.8° | 145.7° |
| C56 | C57 | H14 | H15 | 144.8° | 145.7° |
| C49 | N47 | C45 | N44 | 108.5° | 176.5° |
| C49 | N47 | C45 | N46 | 74.7° | 4.3° |
| C49 | N47 | C48 | H5 | 149.3° | 26.2° |
| C49 | N47 | C48 | H6 | 30.3° | 146.2° |
| N47 | C49 | H7 | H8 | 120.0° | 120.0° |
| N47 | C49 | H7 | H9 | 120.0° | 120.0° |
| N47 | C49 | H8 | H9 | 120.0° | 120.0° |
| N47 | C45 | N44 | N46 | 176.4° | 179.3° |
| N47 | C45 | N44 | C43 | 175.8° | 180.0° |
| N47 | C45 | N46 | C41 | 175.8° | 179.7° |
| C45 | N47 | C48 | H5 | 34.5° | 153.7° |
| C45 | N47 | C48 | H6 | 153.4° | 33.7° |
| C45 | N47 | C49 | H7 | 3.8° | 90.0° |
| C45 | N47 | C49 | H8 | 123.8° | 30.0° |
| C45 | N47 | C49 | H9 | 116.2° | 150.0° |
| N44 | C45 | N46 | C41 | 0.8° | 0.4° |
| C45 | N44 | C43 | N55 | 179.0° | 179.5° |
| C45 | N44 | C43 | N42 | 0.6° | 0.5° |
| N46 | C45 | N44 | C43 | 0.6° | 0.7° |
| C45 | N46 | C41 | N42 | 0.0° | 0.0° |
| C45 | N46 | C41 | N2 | 176.4° | 179.7° |
| N44 | C43 | N55 | C59 | 80.5° | 174.4° |
| N44 | C43 | N55 | N42 | 179.6° | 180.0° |
| N44 | C43 | N55 | C58 | 80.1° | 5.6° |
| N44 | C43 | N42 | C41 | 1.3° | 0.0° |
| N46 | C41 | N42 | C43 | 1.0° | 0.3° |
| N46 | C41 | N42 | N2 | 176.4° | 179.7° |
| N46 | C41 | N2 | C3 | 28.3° | 179.7° |
| N46 | C41 | N2 | C1 | 138.0° | 55.5° |
| C59 | N55 | C43 | C58 | 160.7° | 180.0° |
| C59 | N55 | C43 | N42 | 99.9° | 5.6° |
| C59 | N55 | C58 | C60 | 117.9° | 82.7° |
| C59 | N55 | C58 | H16 | 121.6° | 37.2° |
| C59 | N55 | C58 | H17 | 2.6° | 157.2° |
| N55 | C59 | H18 | H19 | 120.0° | 119.9° |
| N55 | C59 | H18 | H20 | 120.0° | 120.0° |
| N55 | C59 | H19 | H20 | 120.0° | 120.0° |
| C43 | N55 | C58 | C60 | 80.3° | 97.3° |
| N55 | C43 | N42 | C41 | 178.3° | 180.0° |
| C43 | N55 | C58 | H16 | 40.2° | 142.8° |
| C43 | N55 | C58 | H17 | 159.2° | 22.7° |
| C43 | N55 | C59 | H18 | 180.0° | 94.2° |
| C43 | N55 | C59 | H19 | 60.0° | 145.9° |
| C43 | N55 | C59 | H20 | 60.0° | 25.9° |
| N42 | C43 | N55 | C58 | 99.5° | 174.4° |
| C43 | N42 | C41 | N2 | 175.5° | 179.9° |
| N55 | C58 | C60 | H16 | 120.5° | 120.0° |
| N55 | C58 | C60 | H17 | 120.5° | 120.1° |
| N55 | C58 | C60 | C64 | 83.7° | 97.8° |
| N55 | C58 | C60 | C61 | 99.3° | 81.8° |
| N55 | C58 | H16 | H17 | 118.5° | 120.0° |
| C58 | N55 | C59 | H18 | 18.4° | 85.9° |
| C58 | N55 | C59 | H19 | 101.6° | 34.1° |
| C58 | N55 | C59 | H20 | 138.4° | 154.1° |
| C58 | C60 | C64 | C65 | 0.8° | 0.1° |
| C58 | C60 | C64 | C61 | 177.7° | 179.7° |
| C58 | C60 | C64 | N63 | 177.6° | 180.0° |
| C58 | C60 | C61 | C66 | 3.0° | 0.0° |
| C58 | C60 | C61 | N62 | 177.5° | 179.9° |
| C60 | C58 | H16 | H17 | 118.5° | 120.0° |
| N42 | C41 | N2 | C3 | 148.5° | 0.0° |
| N42 | C41 | N2 | C1 | 45.2° | 124.2° |
| C41 | N2 | C3 | C4 | 113.9° | 174.1° |
| C41 | N2 | C3 | C1 | 167.1° | 124.1° |
| C41 | N2 | C1 | C6 | 112.5° | 174.2° |
| C41 | N2 | C1 | H1 | 127.4° | 65.8° |
| C41 | N2 | C1 | H2 | 7.6° | 54.2° |
| C41 | N2 | C3 | H3 | 125.7° | 54.1° |
| C41 | N2 | C3 | H4 | 6.6° | 65.9° |
| C3 | C4 | C5 | H44 | 119.6° | 119.9° |
| C3 | C4 | C5 | H45 | 119.6° | 120.0° |
| C4 | C3 | N2 | H3 | 120.4° | 120.0° |
| C4 | C3 | N2 | H4 | 120.4° | 120.0° |
| C4 | C3 | N2 | C1 | 53.3° | 61.8° |
| C3 | C4 | C5 | C6 | 60.7° | 57.7° |
| C3 | C4 | C5 | C7 | 163.7° | 62.3° |
| C4 | C3 | H3 | H4 | 118.7° | 120.0° |
| C3 | C4 | H44 | H45 | 121.2° | 120.2° |
| C3 | C4 | C5 | H49 | 49.7° | 177.6° |
| C5 | C4 | C3 | N2 | 54.0° | 59.2° |
| C4 | C5 | C6 | C1 | 63.8° | 57.7° |
| C4 | C5 | C6 | C7 | 137.2° | 120.0° |
| C4 | C5 | C6 | H49 | 110.5° | 119.9° |
| C4 | C5 | C7 | H49 | 114.0° | 120.1° |
| C4 | C5 | C7 | C8 | 86.4° | 175.0° |
| C5 | C4 | C3 | H3 | 66.4° | 179.2° |
| C5 | C4 | C3 | H4 | 174.5° | 60.8° |
| C5 | C4 | H44 | H45 | 121.1° | 120.1° |
| C4 | C5 | C6 | H51 | 176.5° | 62.3° |
| C4 | C5 | C6 | H52 | 55.9° | 177.7° |
| C4 | C5 | C7 | H62 | 152.5° | 65.0° |
| C4 | C5 | C7 | H63 | 34.7° | 54.9° |
| C3 | N2 | C1 | C6 | 54.7° | 61.7° |
| C3 | N2 | C1 | H1 | 65.3° | 58.3° |
| C3 | N2 | C1 | H2 | 174.8° | 178.3° |
| N2 | C3 | H3 | H4 | 118.7° | 120.0° |
| N2 | C3 | C4 | H44 | 65.6° | 179.1° |
| N2 | C3 | C4 | H45 | 173.7° | 60.8° |
| N2 | C1 | C6 | H1 | 120.1° | 120.0° |
| N2 | C1 | C6 | H2 | 120.1° | 120.0° |
| N2 | C1 | C6 | C5 | 58.3° | 59.1° |
| N2 | C1 | H1 | H2 | 119.7° | 120.0° |
| C1 | N2 | C3 | H3 | 67.2° | 178.3° |
| C1 | N2 | C3 | H4 | 173.7° | 58.2° |
| N2 | C1 | C6 | H51 | 178.1° | 60.8° |
| N2 | C1 | C6 | H52 | 61.4° | 179.1° |
| C65 | C64 | C60 | N63 | 178.4° | 180.0° |
| C65 | C64 | C60 | C61 | 178.5° | 179.8° |
| C65 | C64 | N63 | N62 | 178.5° | 179.8° |
| C65 | C64 | N63 | C67 | 1.5° | 0.0° |
| C64 | C65 | H53 | H54 | 120.0° | 120.0° |
| C64 | C65 | H53 | H55 | 120.0° | 120.0° |
| C64 | C65 | H54 | H55 | 120.0° | 120.0° |
| C64 | C60 | C61 | C66 | 179.5° | 179.7° |
| C64 | C60 | C61 | N62 | 0.1° | 0.3° |
| C60 | C64 | N63 | N62 | 0.0° | 0.2° |
| C60 | C64 | N63 | C67 | 180.0° | 180.0° |
| C64 | C60 | C58 | H16 | 36.8° | 142.3° |
| C64 | C60 | C58 | H17 | 155.8° | 22.3° |
| C60 | C64 | C65 | H53 | 89.0° | 85.8° |
| C60 | C64 | C65 | H54 | 151.0° | 154.2° |
| C60 | C64 | C65 | H55 | 31.0° | 34.2° |
| C61 | C60 | C64 | N63 | 0.0° | 0.3° |
| C60 | C61 | C66 | N62 | 179.5° | 179.9° |
| C60 | C61 | N62 | N63 | 0.1° | 0.1° |
| C61 | C60 | C58 | H16 | 140.2° | 38.1° |
| C61 | C60 | C58 | H17 | 21.2° | 158.1° |
| C60 | C61 | C66 | H56 | 179.5° | 85.2° |
| C60 | C61 | C66 | H57 | 60.5° | 154.7° |
| C60 | C61 | C66 | H58 | 59.5° | 34.8° |
| C1 | C6 | C5 | H51 | 119.7° | 119.9° |
| C1 | C6 | C5 | H52 | 119.7° | 120.0° |
| C1 | C6 | C5 | C7 | 159.0° | 62.3° |
| C6 | C1 | H1 | H2 | 119.7° | 120.0° |
| C1 | C6 | C5 | H49 | 46.7° | 177.6° |
| C1 | C6 | H51 | H52 | 120.8° | 120.1° |
| C6 | C5 | C7 | H49 | 112.4° | 120.2° |
| C6 | C5 | C7 | C8 | 140.0° | 65.3° |
| C5 | C6 | C1 | H1 | 61.8° | 60.9° |
| C5 | C6 | C1 | H2 | 178.4° | 179.2° |
| C6 | C5 | C4 | H44 | 58.9° | 177.6° |
| C6 | C5 | C4 | H45 | 179.6° | 62.3° |
| C5 | C6 | H51 | H52 | 120.8° | 120.1° |
| C6 | C5 | C7 | H62 | 18.9° | 54.8° |
| C6 | C5 | C7 | H63 | 98.9° | 174.7° |
| C64 | N63 | N62 | C61 | 0.0° | 0.0° |
| C64 | N63 | N62 | C67 | 180.0° | 179.8° |
| N63 | C64 | C65 | H53 | 89.2° | 94.2° |
| N63 | C64 | C65 | H54 | 30.8° | 25.8° |
| N63 | C64 | C65 | H55 | 150.8° | 145.8° |
| C64 | N63 | C67 | H59 | 180.0° | 90.0° |
| C64 | N63 | C67 | H60 | 60.0° | 150.0° |
| C64 | N63 | C67 | H61 | 60.0° | 30.0° |
| C16 | C11 | C12 | H21 | 180.0° | 179.6° |
| C16 | C11 | C12 | C23 | 179.5° | 180.0° |
| C11 | C16 | C15 | H24 | 180.0° | 179.9° |
| C16 | C11 | C12 | C13 | 1.3° | 0.0° |
| C11 | C16 | C15 | C17 | 176.0° | 179.9° |
| C11 | C16 | C15 | C14 | 1.4° | 0.0° |
| C11 | C12 | C23 | C13 | 178.1° | 180.0° |
| C11 | C12 | C23 | N24 | 170.4° | 90.0° |
| C12 | C11 | C16 | C15 | 0.0° | 0.0° |
| C11 | C12 | C13 | C14 | 1.1° | 0.1° |
| C11 | C12 | C13 | H22 | 179.0° | 180.0° |
| C12 | C11 | C16 | H24 | 179.9° | 179.9° |
| C11 | C12 | C23 | H29 | 69.4° | 150.0° |
| C11 | C12 | C23 | H30 | 50.2° | 30.0° |
| C12 | C23 | N24 | H29 | 120.2° | 120.0° |
| C12 | C23 | N24 | H30 | 120.2° | 120.0° |
| C12 | C23 | N24 | C25 | 101.3° | 179.9° |
| C23 | C12 | C13 | C14 | 179.3° | 180.0° |
| C23 | C12 | C11 | H21 | 0.5° | 0.3° |
| C23 | C12 | C13 | H22 | 0.8° | 0.0° |
| C12 | C23 | H29 | H30 | 119.5° | 120.0° |
| C12 | C23 | N24 | H66 | 78.7° | 0.1° |
| N24 | C23 | C12 | C13 | 7.8° | 90.0° |
| C23 | N24 | C25 | H66 | 180.0° | 179.9° |
| C23 | N24 | C25 | O27 | 1.6° | 0.1° |
| C23 | N24 | C25 | C26 | 178.9° | 180.0° |
| N24 | C23 | H29 | H30 | 119.5° | 120.0° |
| C5 | C7 | C8 | H62 | 121.1° | 120.0° |
| C5 | C7 | C8 | H63 | 121.1° | 120.1° |
| C5 | C7 | C8 | C9 | 147.6° | 180.0° |
| C7 | C5 | C4 | H44 | 76.7° | 57.7° |
| C7 | C5 | C4 | H45 | 44.1° | 177.8° |
| C7 | C5 | C6 | H51 | 39.2° | 177.8° |
| C7 | C5 | C6 | H52 | 81.3° | 57.7° |
| C5 | C7 | H62 | H63 | 116.5° | 120.0° |
| C5 | C7 | C8 | H64 | 91.9° | 60.0° |
| C5 | C7 | C8 | H65 | 27.1° | 59.9° |
| C22 | C21 | C17 | N20 | 179.7° | 180.0° |
| C22 | C21 | C17 | C15 | 2.8° | 0.0° |
| C22 | C21 | C17 | S18 | 179.8° | 179.8° |
| C22 | C21 | N20 | C19 | 179.8° | 180.0° |
| C21 | C22 | H26 | H27 | 120.0° | 120.0° |
| C21 | C22 | H26 | H28 | 120.0° | 119.9° |
| C21 | C22 | H27 | H28 | 120.0° | 120.0° |
| C38 | C37 | C34 | N36 | 54.7° | 64.0° |
| C38 | C37 | C34 | C40 | 119.3° | 119.9° |
| C38 | C37 | C34 | C39 | 121.0° | 120.0° |
| C38 | C37 | C40 | C39 | 118.9° | 120.0° |
| C38 | C37 | C34 | C33 | 68.4° | 176.0° |
| C38 | C37 | C34 | H37 | 173.2° | 56.1° |
| C37 | C38 | H38 | H39 | 120.0° | 120.0° |
| C37 | C38 | H38 | H40 | 120.0° | 120.1° |
| C37 | C38 | H39 | H40 | 120.0° | 120.1° |
| C38 | C37 | C39 | H41 | 180.0° | 180.0° |
| C38 | C37 | C39 | H42 | 60.0° | 60.0° |
| C38 | C37 | C39 | H43 | 60.0° | 60.0° |
| C38 | C37 | C40 | H46 | 180.0° | 57.1° |
| C38 | C37 | C40 | H47 | 60.0° | 62.9° |
| C38 | C37 | C40 | H48 | 60.0° | 177.2° |
| C7 | C8 | C9 | H64 | 120.5° | 120.0° |
| C7 | C8 | C9 | H65 | 120.5° | 120.0° |
| C7 | C8 | C9 | N36 | 45.5° | 180.0° |
| C7 | C8 | C9 | O10 | 133.3° | 0.0° |
| C8 | C7 | C5 | H49 | 27.6° | 54.9° |
| C8 | C7 | H62 | H63 | 116.5° | 119.9° |
| C7 | C8 | H64 | H65 | 118.4° | 119.9° |
| C16 | C15 | C17 | C21 | 47.9° | 47.4° |
| C16 | C15 | C17 | C14 | 177.4° | 179.9° |
| C16 | C15 | C14 | C13 | 1.7° | 0.0° |
| C16 | C15 | C17 | S18 | 135.3° | 132.3° |
| C15 | C16 | C11 | H21 | 180.0° | 179.7° |
| C16 | C15 | C14 | H23 | 178.3° | 180.0° |
| C66 | C61 | N62 | N63 | 179.5° | 179.8° |
| C61 | C66 | H56 | H57 | 120.0° | 120.0° |
| C61 | C66 | H56 | H58 | 120.0° | 120.0° |
| C61 | C66 | H57 | H58 | 120.0° | 119.9° |
| C61 | N62 | N63 | C67 | 180.0° | 179.9° |
| N62 | C61 | C66 | H56 | 0.0° | 94.7° |
| N62 | C61 | C66 | H57 | 120.0° | 25.4° |
| N62 | C61 | C66 | H58 | 120.0° | 145.3° |
| C12 | C13 | C14 | C15 | 0.4° | 0.0° |
| C12 | C13 | C14 | H22 | 180.0° | 180.0° |
| C13 | C12 | C11 | H21 | 178.7° | 179.7° |
| C12 | C13 | C14 | H23 | 179.6° | 180.0° |
| C13 | C12 | C23 | H29 | 112.4° | 30.0° |
| C13 | C12 | C23 | H30 | 127.9° | 150.0° |
| O35 | C33 | C34 | N36 | 46.3° | 33.2° |
| O35 | C33 | C34 | C37 | 79.1° | 86.8° |
| O35 | C33 | C34 | N31 | 178.0° | 180.0° |
| O35 | C33 | N31 | C26 | 2.2° | 4.7° |
| O35 | C33 | N31 | C30 | 178.8° | 175.4° |
| O35 | C33 | C34 | H37 | 162.7° | 153.2° |
| N24 | C25 | O27 | C26 | 179.5° | 179.9° |
| N24 | C25 | C26 | N31 | 154.5° | 180.0° |
| N24 | C25 | C26 | C28 | 90.4° | 62.3° |
| C25 | N24 | C23 | H29 | 138.5° | 60.1° |
| C25 | N24 | C23 | H30 | 18.9° | 59.9° |
| N24 | C25 | C26 | H31 | 31.6° | 58.9° |
| N62 | N63 | C67 | H59 | 0.0° | 90.2° |
| N62 | N63 | C67 | H60 | 120.0° | 29.8° |
| N62 | N63 | C67 | H61 | 120.0° | 149.8° |
| N63 | C67 | H59 | H60 | 120.0° | 120.0° |
| N63 | C67 | H59 | H61 | 120.0° | 120.0° |
| N63 | C67 | H60 | H61 | 120.0° | 120.0° |
| C8 | C9 | N36 | C34 | 175.8° | 180.0° |
| C8 | C9 | N36 | O10 | 178.7° | 180.0° |
| C9 | C8 | C7 | H62 | 26.5° | 59.9° |
| C9 | C8 | C7 | H63 | 91.3° | 59.9° |
| C9 | C8 | H64 | H65 | 118.4° | 120.0° |
| C8 | C9 | N36 | H67 | 4.2° | 0.0° |
| C34 | N36 | C9 | H67 | 180.0° | 180.0° |
| N36 | C34 | C37 | C33 | 123.1° | 120.0° |
| N36 | C34 | C37 | H37 | 118.5° | 120.0° |
| N36 | C34 | C37 | C40 | 64.6° | 176.1° |
| N36 | C34 | C37 | C39 | 175.7° | 56.0° |
| N36 | C34 | C33 | H37 | 116.4° | 120.0° |
| N36 | C34 | C33 | N31 | 131.7° | 146.8° |
| C34 | N36 | C9 | O10 | 5.5° | 0.1° |
| C9 | N36 | C34 | C37 | 126.5° | 85.0° |
| C9 | N36 | C34 | C33 | 107.1° | 155.0° |
| C9 | N36 | C34 | H37 | 8.7° | 35.0° |
| N36 | C9 | C8 | H64 | 75.1° | 60.0° |
| N36 | C9 | C8 | H65 | 166.0° | 59.9° |
| O27 | C25 | C26 | N31 | 26.0° | 0.1° |
| O27 | C25 | C26 | C28 | 89.1° | 117.8° |
| O27 | C25 | C26 | H31 | 148.8° | 121.0° |
| O27 | C25 | N24 | H66 | 178.4° | 179.9° |
| C21 | C17 | C15 | S18 | 176.8° | 179.7° |
| C21 | C17 | C15 | C14 | 129.5° | 132.7° |
| C17 | C21 | N20 | C19 | 0.1° | 0.0° |
| C21 | C17 | S18 | C19 | 0.1° | 0.3° |
| C17 | C21 | C22 | H26 | 179.6° | 93.2° |
| C17 | C21 | C22 | H27 | 60.3° | 146.8° |
| C17 | C21 | C22 | H28 | 59.6° | 26.8° |
| N20 | C21 | C17 | C15 | 176.9° | 180.0° |
| N20 | C21 | C17 | S18 | 0.1° | 0.2° |
| C21 | N20 | C19 | S18 | 0.0° | 0.3° |
| C21 | N20 | C19 | H25 | 180.0° | 180.0° |
| N20 | C21 | C22 | H26 | 0.0° | 86.8° |
| N20 | C21 | C22 | H27 | 120.0° | 33.2° |
| N20 | C21 | C22 | H28 | 120.0° | 153.2° |
| C17 | C15 | C14 | C13 | 175.8° | 179.9° |
| C15 | C17 | S18 | C19 | 177.3° | 179.9° |
| C17 | C15 | C14 | H23 | 4.2° | 0.0° |
| C17 | C15 | C16 | H24 | 4.0° | 0.1° |
| C15 | C14 | C13 | H23 | 180.0° | 180.0° |
| C14 | C15 | C17 | S18 | 47.3° | 47.6° |
| C15 | C14 | C13 | H22 | 179.5° | 180.0° |
| C14 | C15 | C16 | H24 | 178.6° | 179.9° |
| C25 | C26 | N31 | C33 | 61.5° | 61.8° |
| C25 | C26 | N31 | C28 | 120.0° | 119.3° |
| C25 | C26 | N31 | H31 | 122.3° | 121.0° |
| C25 | C26 | C28 | H31 | 122.1° | 121.2° |
| C25 | C26 | N31 | C30 | 117.6° | 118.3° |
| C25 | C26 | C28 | C29 | 140.6° | 141.6° |
| C25 | C26 | C28 | H32 | 21.3° | 23.2° |
| C25 | C26 | C28 | H33 | 100.3° | 100.1° |
| C26 | C25 | N24 | H66 | 1.1° | 0.1° |
| C34 | C37 | C40 | C39 | 120.8° | 120.1° |
| C37 | C34 | C33 | H37 | 118.2° | 120.0° |
| C37 | C34 | C33 | N31 | 102.9° | 93.2° |
| C34 | C37 | C38 | H38 | 180.0° | 60.0° |
| C34 | C37 | C38 | H39 | 60.0° | 180.0° |
| C34 | C37 | C38 | H40 | 60.0° | 60.0° |
| C34 | C37 | C39 | H41 | 58.1° | 60.0° |
| C34 | C37 | C39 | H42 | 178.1° | 180.0° |
| C34 | C37 | C39 | H43 | 61.9° | 59.9° |
| C34 | C37 | C40 | H46 | 59.7° | 62.8° |
| C34 | C37 | C40 | H47 | 60.3° | 177.1° |
| C34 | C37 | C40 | H48 | 179.7° | 57.2° |
| C37 | C34 | N36 | H67 | 53.5° | 95.0° |
| C40 | C37 | C34 | C33 | 172.3° | 56.1° |
| C40 | C37 | C34 | H37 | 53.9° | 63.9° |
| C40 | C37 | C38 | H38 | 61.0° | 180.0° |
| C40 | C37 | C38 | H39 | 59.0° | 60.0° |
| C40 | C37 | C38 | H40 | 179.0° | 60.0° |
| C40 | C37 | C39 | H41 | 61.2° | 60.0° |
| C40 | C37 | C39 | H42 | 58.8° | 59.9° |
| C40 | C37 | C39 | H43 | 178.8° | 180.0° |
| C37 | C40 | H46 | H47 | 120.0° | 120.0° |
| C37 | C40 | H46 | H48 | 120.0° | 120.0° |
| C37 | C40 | H47 | H48 | 120.0° | 119.9° |
| C39 | C37 | C34 | C33 | 52.6° | 64.0° |
| C39 | C37 | C34 | H37 | 65.8° | 176.1° |
| C39 | C37 | C38 | H38 | 58.0° | 60.0° |
| C39 | C37 | C38 | H39 | 178.0° | 60.0° |
| C39 | C37 | C38 | H40 | 62.1° | 180.0° |
| C37 | C39 | H41 | H42 | 120.0° | 120.0° |
| C37 | C39 | H41 | H43 | 120.0° | 120.0° |
| C37 | C39 | H42 | H43 | 120.0° | 120.1° |
| C39 | C37 | C40 | H46 | 61.1° | 177.1° |
| C39 | C37 | C40 | H47 | 178.9° | 57.0° |
| C39 | C37 | C40 | H48 | 58.9° | 62.9° |
| C34 | C33 | N31 | C26 | 179.8° | 175.3° |
| C34 | C33 | N31 | C30 | 0.9° | 4.6° |
| C33 | C34 | N36 | H67 | 72.9° | 25.0° |
| C33 | N31 | C26 | C30 | 179.1° | 179.9° |
| C33 | N31 | C26 | C28 | 178.4° | 178.9° |
| C33 | N31 | C30 | C29 | 156.2° | 155.8° |
| C33 | N31 | C26 | H31 | 60.8° | 59.3° |
| C33 | N31 | C30 | H35 | 37.4° | 85.4° |
| C33 | N31 | C30 | H36 | 84.9° | 36.9° |
| N31 | C33 | C34 | H37 | 15.3° | 26.8° |
| C17 | S18 | C19 | N20 | 0.1° | 0.3° |
| C17 | S18 | C19 | H25 | 179.9° | 180.0° |
| O10 | C9 | C8 | H64 | 106.2° | 120.1° |
| O10 | C9 | C8 | H65 | 12.7° | 120.0° |
| O10 | C9 | N36 | H67 | 174.5° | 180.0° |
| N20 | C19 | S18 | H25 | 180.0° | 179.7° |
| N31 | C26 | C28 | H31 | 118.4° | 119.5° |
| N31 | C26 | C28 | C29 | 21.0° | 22.2° |
| C26 | N31 | C30 | C29 | 24.8° | 24.1° |
| N31 | C26 | C28 | H32 | 98.2° | 96.2° |
| N31 | C26 | C28 | H33 | 140.2° | 140.6° |
| C26 | N31 | C30 | H35 | 143.6° | 94.7° |
| C26 | N31 | C30 | H36 | 94.1° | 143.0° |
| C28 | C26 | N31 | C30 | 2.5° | 1.0° |
| C26 | C28 | C29 | H32 | 119.2° | 118.4° |
| C26 | C28 | C29 | H33 | 119.2° | 118.3° |
| C26 | C28 | C29 | C30 | 36.0° | 35.5° |
| C26 | C28 | C29 | O32 | 82.4° | 82.5° |
| C26 | C28 | H32 | H33 | 122.4° | 123.2° |
| C26 | C28 | C29 | H34 | 153.8° | 153.6° |
| N31 | C30 | C29 | C28 | 36.7° | 37.0° |
| N31 | C30 | C29 | H35 | 118.8° | 118.9° |
| N31 | C30 | C29 | H36 | 118.8° | 119.0° |
| N31 | C30 | C29 | O32 | 81.3° | 81.1° |
| C30 | N31 | C26 | H31 | 120.1° | 120.6° |
| N31 | C30 | C29 | H34 | 154.5° | 155.1° |
| N31 | C30 | H35 | H36 | 123.3° | 122.4° |
| C28 | C29 | C30 | O32 | 118.0° | 118.1° |
| C28 | C29 | C30 | H34 | 117.8° | 118.1° |
| C28 | C29 | O32 | H34 | 123.0° | 124.0° |
| C29 | C28 | C26 | H31 | 97.3° | 97.3° |
| C29 | C28 | H32 | H33 | 122.4° | 123.2° |
| C28 | C29 | C30 | H35 | 155.5° | 81.9° |
| C28 | C29 | C30 | H36 | 82.1° | 156.0° |
| C28 | C29 | O32 | H69 | 180.0° | 180.0° |
| C30 | C29 | O32 | H34 | 123.5° | 123.9° |
| C30 | C29 | C28 | H32 | 83.2° | 82.9° |
| C30 | C29 | C28 | H33 | 155.2° | 153.8° |
| C29 | C30 | H35 | H36 | 123.3° | 122.2° |
| C30 | C29 | O32 | H69 | 66.5° | 67.8° |
| O32 | C29 | C28 | H32 | 158.4° | 159.1° |
| O32 | C29 | C28 | H33 | 36.8° | 35.8° |
| O32 | C29 | C30 | H35 | 37.6° | 160.1° |
| O32 | C29 | C30 | H36 | 159.9° | 37.9° |
| H1 | C1 | C6 | H51 | 58.0° | 179.2° |
| H1 | C1 | C6 | H52 | 178.5° | 59.1° |
| H2 | C1 | C6 | H51 | 61.9° | 59.2° |
| H2 | C1 | C6 | H52 | 58.7° | 60.8° |
| H3 | C3 | C4 | H44 | 174.0° | 60.9° |
| H3 | C3 | C4 | H45 | 53.2° | 59.2° |
| H4 | C3 | C4 | H44 | 54.9° | 59.1° |
| H4 | C3 | C4 | H45 | 65.9° | 179.3° |
| H5 | C48 | C50 | H10 | 132.6° | 55.7° |
| H5 | C48 | C50 | H11 | 107.7° | 175.6° |
| H6 | C48 | C50 | H10 | 13.7° | 175.7° |
| H6 | C48 | C50 | H11 | 133.4° | 64.4° |
| H7 | C49 | H8 | H9 | 120.0° | 120.0° |
| H12 | C56 | C57 | H14 | 141.1° | 145.1° |
| H12 | C56 | C57 | H15 | 0.0° | 0.0° |
| H12 | C56 | C54 | H50 | 3.1° | 145.0° |
| H13 | C56 | C57 | H14 | 0.0° | 0.1° |
| H13 | C56 | C57 | H15 | 141.1° | 145.0° |
| H13 | C56 | C54 | H50 | 144.2° | 0.1° |
| H14 | C57 | C54 | H50 | 144.2° | 0.0° |
| H15 | C57 | C54 | H50 | 3.0° | 145.0° |
| H18 | C59 | H19 | H20 | 120.0° | 120.1° |
| H21 | C11 | C16 | H24 | 0.1° | 0.3° |
| H22 | C13 | C14 | H23 | 0.5° | 0.1° |
| H26 | C22 | H27 | H28 | 120.0° | 120.1° |
| H29 | C23 | N24 | H66 | 41.5° | 120.1° |
| H30 | C23 | N24 | H66 | 161.1° | 119.9° |
| H31 | C26 | C28 | H32 | 143.4° | 144.3° |
| H31 | C26 | C28 | H33 | 21.8° | 21.1° |
| H32 | C28 | C29 | H34 | 34.6° | 35.2° |
| H33 | C28 | C29 | H34 | 87.0° | 88.1° |
| H34 | C29 | C30 | H35 | 86.7° | 36.2° |
| H34 | C29 | C30 | H36 | 35.6° | 85.9° |
| H34 | C29 | O32 | H69 | 57.0° | 56.1° |
| H37 | C34 | N36 | H67 | 171.3° | 145.0° |
| H38 | C38 | H39 | H40 | 120.0° | 119.9° |
| H41 | C39 | H42 | H43 | 120.0° | 120.0° |
| H44 | C4 | C5 | H49 | 169.3° | 62.4° |
| H45 | C4 | C5 | H49 | 69.9° | 57.7° |
| H46 | C40 | H47 | H48 | 120.0° | 120.0° |
| H49 | C5 | C6 | H51 | 73.1° | 57.6° |
| H49 | C5 | C6 | H52 | 166.4° | 62.4° |
| H49 | C5 | C7 | H62 | 93.5° | 174.9° |
| H49 | C5 | C7 | H63 | 148.7° | 65.1° |
| H50 | C54 | N52 | H68 | 162.6° | 170.7° |
| H53 | C65 | H54 | H55 | 120.0° | 120.0° |
| H56 | C66 | H57 | H58 | 120.0° | 120.0° |
| H59 | C67 | H60 | H61 | 120.0° | 120.0° |
| H62 | C7 | C8 | H64 | 147.0° | 180.0° |
| H62 | C7 | C8 | H65 | 94.0° | 60.1° |
| H63 | C7 | C8 | H64 | 29.3° | 60.1° |
| H63 | C7 | C8 | H65 | 148.2° | 180.0° |
