WYL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N67 | C68 | doub | 1.29Å | 1.29Å | Aromatic |
| N67 | C71 | sing | 1.31Å | 1.38Å | Aromatic |
| C68 | S69 | sing | 1.71Å | 1.72Å | Aromatic |
| C72 | C71 | sing | 1.51Å | 1.49Å | |
| C71 | C70 | doub | 1.35Å | 1.38Å | Aromatic |
| S69 | C70 | sing | 1.76Å | 1.73Å | Aromatic |
| C70 | C66 | sing | 1.48Å | 1.48Å | |
| C66 | C65 | doub | 1.40Å | 1.39Å | Aromatic |
| C66 | C61 | sing | 1.39Å | 1.39Å | Aromatic |
| C65 | C64 | sing | 1.38Å | 1.38Å | Aromatic |
| C61 | C62 | doub | 1.38Å | 1.38Å | Aromatic |
| C64 | C63 | doub | 1.38Å | 1.39Å | Aromatic |
| C62 | C63 | sing | 1.38Å | 1.39Å | Aromatic |
| C63 | C60 | sing | 1.51Å | 1.52Å | |
| C60 | C59 | sing | 1.53Å | 1.52Å | |
| C60 | N53 | sing | 1.47Å | 1.46Å | |
| O54 | C51 | doub | 1.21Å | 1.23Å | |
| C59 | O58 | sing | 1.43Å | 1.42Å | |
| N53 | C51 | sing | 1.35Å | 1.34Å | |
| C51 | C50 | sing | 1.51Å | 1.52Å | |
| C52 | C50 | sing | 1.54Å | 1.54Å | |
| C52 | C55 | sing | 1.55Å | 1.53Å | |
| C50 | N8 | sing | 1.47Å | 1.46Å | |
| C12 | C10 | sing | 1.53Å | 1.53Å | |
| C55 | C56 | sing | 1.55Å | 1.51Å | |
| C55 | O57 | sing | 1.43Å | 1.43Å | |
| C56 | N8 | sing | 1.47Å | 1.46Å | |
| N8 | C7 | sing | 1.35Å | 1.34Å | |
| S42 | C41 | sing | 1.70Å | 1.73Å | Aromatic |
| S42 | C48 | sing | 1.76Å | 1.73Å | Aromatic |
| N40 | C41 | sing | 1.38Å | 1.34Å | |
| C7 | O9 | doub | 1.21Å | 1.22Å | |
| C7 | C6 | sing | 1.51Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | C6 | sing | 1.53Å | 1.56Å | |
| C41 | C43 | doub | 1.37Å | 1.39Å | Aromatic |
| C47 | C48 | sing | 1.52Å | 1.50Å | |
| C47 | C46 | sing | 1.53Å | 1.50Å | |
| C6 | N4 | sing | 1.47Å | 1.47Å | |
| C48 | C49 | doub | 1.34Å | 1.36Å | Aromatic |
| C46 | C45 | sing | 1.53Å | 1.52Å | |
| C43 | C49 | sing | 1.45Å | 1.42Å | Aromatic |
| C43 | C39 | sing | 1.43Å | 1.43Å | |
| C49 | C44 | sing | 1.52Å | 1.55Å | |
| N4 | N3 | sing | 1.29Å | 1.35Å | Aromatic |
| N4 | C5 | sing | 1.36Å | 1.34Å | Aromatic |
| N3 | N2 | doub | 1.29Å | 1.31Å | Aromatic |
| C39 | N38 | trip | 1.14Å | 1.14Å | |
| C45 | C44 | sing | 1.53Å | 1.54Å | |
| C5 | C1 | doub | 1.36Å | 1.38Å | Aromatic |
| C44 | C37 | sing | 1.53Å | 1.54Å | |
| C44 | C36 | sing | 1.51Å | 1.48Å | |
| N2 | C1 | sing | 1.34Å | 1.36Å | Aromatic |
| O32 | C36 | sing | 1.34Å | 1.33Å | Aromatic |
| O32 | N33 | sing | 1.21Å | 1.41Å | Aromatic |
| C1 | O13 | sing | 1.36Å | 1.34Å | |
| C36 | N35 | doub | 1.31Å | 1.28Å | Aromatic |
| N33 | C34 | doub | 1.31Å | 1.31Å | Aromatic |
| N35 | C34 | sing | 1.35Å | 1.38Å | Aromatic |
| C14 | O13 | sing | 1.43Å | 1.45Å | |
| C14 | C15 | sing | 1.53Å | 1.50Å | |
| C34 | C31 | sing | 1.49Å | 1.47Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C31 | C29 | doub | 1.40Å | 1.38Å | Aromatic |
| C31 | N27 | sing | 1.33Å | 1.34Å | Aromatic |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C29 | C30 | sing | 1.39Å | 1.38Å | Aromatic |
| N27 | C26 | doub | 1.32Å | 1.35Å | Aromatic |
| C17 | N19 | sing | 1.47Å | 1.50Å | |
| C26 | N25 | sing | 1.38Å | 1.39Å | |
| C26 | N28 | sing | 1.32Å | 1.34Å | Aromatic |
| C30 | N28 | doub | 1.32Å | 1.34Å | Aromatic |
| C22 | C18 | sing | 1.53Å | 1.52Å | |
| C22 | C20 | sing | 1.46Å | 1.52Å | |
| C22 | N25 | sing | 1.48Å | 1.44Å | |
| N19 | C20 | sing | 1.48Å | 1.48Å | |
| N19 | C21 | sing | 1.44Å | 1.50Å | |
| N25 | C24 | sing | 1.44Å | 1.46Å | |
| C21 | C23 | sing | 1.54Å | 1.51Å | |
| C23 | C24 | sing | 1.54Å | 1.52Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | H25 | sing | 1.09Å | 1.10Å | |
| C18 | H26 | sing | 1.09Å | 1.10Å | |
| C18 | H27 | sing | 1.09Å | 1.10Å | |
| C23 | H28 | sing | 1.09Å | 1.10Å | |
| C23 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H30 | sing | 1.08Å | 1.08Å | |
| C30 | H31 | sing | 1.08Å | 1.08Å | |
| C37 | H32 | sing | 1.09Å | 1.10Å | |
| C37 | H33 | sing | 1.09Å | 1.10Å | |
| C37 | H34 | sing | 1.09Å | 1.10Å | |
| C45 | H35 | sing | 1.09Å | 1.10Å | |
| C45 | H36 | sing | 1.09Å | 1.10Å | |
| C46 | H37 | sing | 1.09Å | 1.10Å | |
| C46 | H38 | sing | 1.09Å | 1.10Å | |
| C47 | H39 | sing | 1.09Å | 1.10Å | |
| C47 | H40 | sing | 1.09Å | 1.10Å | |
| C50 | H41 | sing | 1.09Å | 1.10Å | |
| C52 | H42 | sing | 1.09Å | 1.10Å | |
| C52 | H43 | sing | 1.09Å | 1.10Å | |
| C55 | H44 | sing | 1.09Å | 1.10Å | |
| C56 | H45 | sing | 1.09Å | 1.10Å | |
| C56 | H46 | sing | 1.09Å | 1.10Å | |
| C59 | H47 | sing | 1.09Å | 1.10Å | |
| C59 | H48 | sing | 1.09Å | 1.10Å | |
| C60 | H49 | sing | 1.09Å | 1.10Å | |
| C61 | H50 | sing | 1.08Å | 1.08Å | |
| C62 | H51 | sing | 1.08Å | 1.08Å | |
| C64 | H52 | sing | 1.08Å | 1.08Å | |
| C65 | H53 | sing | 1.08Å | 1.08Å | |
| C68 | H54 | sing | 1.08Å | 1.08Å | |
| C72 | H55 | sing | 1.09Å | 1.10Å | |
| C72 | H56 | sing | 1.09Å | 1.10Å | |
| C72 | H57 | sing | 1.09Å | 1.10Å | |
| N40 | H59 | sing | 0.97Å | 1.00Å | |
| N40 | H60 | sing | 0.97Å | 1.00Å | |
| N53 | H61 | sing | 0.97Å | 1.00Å | |
| O57 | H62 | sing | 0.97Å | 0.95Å | |
| O58 | H63 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C68 | N67 | C71 | 110.7° | 117.3° |
| N67 | C68 | S69 | 115.9° | 110.3° |
| N67 | C68 | H54 | 122.0° | 124.8° |
| N67 | C71 | C72 | 118.0° | 122.8° |
| N67 | C71 | C70 | 114.8° | 114.3° |
| C68 | S69 | C70 | 88.9° | 90.4° |
| S69 | C68 | H54 | 122.0° | 124.9° |
| C72 | C71 | C70 | 127.3° | 122.9° |
| C71 | C72 | H55 | 109.5° | 109.5° |
| C71 | C72 | H56 | 109.5° | 109.5° |
| C71 | C72 | H57 | 109.5° | 109.4° |
| C71 | C70 | S69 | 109.7° | 107.8° |
| C71 | C70 | C66 | 132.0° | 126.1° |
| S69 | C70 | C66 | 118.3° | 126.1° |
| C70 | C66 | C65 | 120.5° | 120.1° |
| C70 | C66 | C61 | 121.1° | 120.1° |
| C65 | C66 | C61 | 118.4° | 119.7° |
| C66 | C65 | C64 | 120.6° | 119.8° |
| C66 | C65 | H53 | 119.7° | 120.0° |
| C66 | C61 | C62 | 120.6° | 119.9° |
| C66 | C61 | H50 | 119.7° | 120.1° |
| C65 | C64 | C63 | 121.1° | 120.2° |
| C65 | C64 | H52 | 119.5° | 119.9° |
| C64 | C65 | H53 | 119.7° | 120.1° |
| C61 | C62 | C63 | 121.0° | 120.1° |
| C62 | C61 | H50 | 119.7° | 120.0° |
| C61 | C62 | H51 | 119.5° | 119.9° |
| C64 | C63 | C62 | 118.2° | 120.2° |
| C64 | C63 | C60 | 121.1° | 119.9° |
| C63 | C64 | H52 | 119.5° | 119.9° |
| C62 | C63 | C60 | 120.7° | 119.8° |
| C63 | C62 | H51 | 119.5° | 119.9° |
| C63 | C60 | C59 | 111.6° | 109.5° |
| C63 | C60 | N53 | 113.3° | 109.5° |
| C63 | C60 | H49 | 107.4° | 109.5° |
| C59 | C60 | N53 | 108.8° | 109.4° |
| C60 | C59 | O58 | 110.5° | 109.5° |
| C60 | C59 | H47 | 109.2° | 109.4° |
| C60 | C59 | H48 | 109.2° | 109.4° |
| C59 | C60 | H49 | 107.3° | 109.5° |
| C60 | N53 | C51 | 122.3° | 120.0° |
| N53 | C60 | H49 | 108.1° | 109.5° |
| C60 | N53 | H61 | 118.8° | 119.9° |
| O54 | C51 | N53 | 123.1° | 120.0° |
| O54 | C51 | C50 | 120.7° | 120.0° |
| O58 | C59 | H47 | 109.2° | 109.5° |
| O58 | C59 | H48 | 109.2° | 109.5° |
| C59 | O58 | H63 | 109.5° | 114.0° |
| N53 | C51 | C50 | 116.2° | 120.0° |
| C51 | N53 | H61 | 118.8° | 120.0° |
| C51 | C50 | C52 | 112.0° | 110.0° |
| C51 | C50 | N8 | 109.4° | 109.9° |
| C51 | C50 | H41 | 110.3° | 109.9° |
| C50 | C52 | C55 | 104.8° | 103.0° |
| C52 | C50 | N8 | 103.6° | 107.2° |
| C52 | C50 | H41 | 110.1° | 109.9° |
| C50 | C52 | H42 | 110.6° | 110.7° |
| C50 | C52 | H43 | 110.7° | 110.7° |
| C52 | C55 | C56 | 103.1° | 101.6° |
| C52 | C55 | O57 | 110.6° | 111.0° |
| C55 | C52 | H42 | 110.6° | 110.7° |
| C55 | C52 | H43 | 110.6° | 110.7° |
| C52 | C55 | H44 | 111.1° | 111.0° |
| C50 | N8 | C56 | 111.6° | 108.7° |
| C50 | N8 | C7 | 123.3° | 125.6° |
| N8 | C50 | H41 | 111.2° | 109.9° |
| C12 | C10 | C11 | 109.3° | 109.5° |
| C12 | C10 | C6 | 112.1° | 109.5° |
| C12 | C10 | H3 | 108.4° | 109.5° |
| C10 | C12 | H18 | 109.5° | 109.5° |
| C10 | C12 | H19 | 109.5° | 109.5° |
| C10 | C12 | H20 | 109.5° | 109.4° |
| C56 | C55 | O57 | 107.8° | 111.0° |
| C55 | C56 | N8 | 101.7° | 104.8° |
| C56 | C55 | H44 | 111.2° | 111.0° |
| C55 | C56 | H45 | 111.4° | 110.3° |
| C55 | C56 | H46 | 111.4° | 110.3° |
| O57 | C55 | H44 | 112.6° | 110.9° |
| C55 | O57 | H62 | 109.5° | 114.1° |
| C56 | N8 | C7 | 125.1° | 125.6° |
| N8 | C56 | H45 | 111.4° | 110.4° |
| N8 | C56 | H46 | 111.4° | 110.4° |
| N8 | C7 | O9 | 121.5° | 120.0° |
| N8 | C7 | C6 | 117.0° | 120.0° |
| C41 | S42 | C48 | 91.5° | 92.7° |
| S42 | C41 | N40 | 120.7° | 124.6° |
| S42 | C41 | C43 | 110.7° | 110.7° |
| S42 | C48 | C47 | 121.1° | 124.9° |
| S42 | C48 | C49 | 112.8° | 110.8° |
| N40 | C41 | C43 | 128.6° | 124.6° |
| C41 | N40 | H59 | 109.5° | 120.0° |
| C41 | N40 | H60 | 109.5° | 120.0° |
| O9 | C7 | C6 | 121.4° | 120.0° |
| C7 | C6 | C10 | 112.0° | 109.5° |
| C7 | C6 | N4 | 108.0° | 109.5° |
| C7 | C6 | H2 | 107.1° | 109.5° |
| C11 | C10 | C6 | 110.5° | 109.5° |
| C11 | C10 | H3 | 108.4° | 109.5° |
| C10 | C11 | H15 | 109.5° | 109.4° |
| C10 | C11 | H16 | 109.5° | 109.5° |
| C10 | C11 | H17 | 109.5° | 109.5° |
| C10 | C6 | N4 | 114.7° | 109.5° |
| C10 | C6 | H2 | 106.8° | 109.5° |
| C6 | C10 | H3 | 108.1° | 109.5° |
| C41 | C43 | C49 | 113.2° | 113.3° |
| C41 | C43 | C39 | 121.6° | 123.4° |
| C48 | C47 | C46 | 109.5° | 108.7° |
| C47 | C48 | C49 | 126.0° | 124.3° |
| C48 | C47 | H39 | 109.5° | 109.6° |
| C48 | C47 | H40 | 109.5° | 109.6° |
| C47 | C46 | C45 | 110.3° | 109.0° |
| C47 | C46 | H37 | 109.3° | 109.6° |
| C47 | C46 | H38 | 109.3° | 109.6° |
| C46 | C47 | H39 | 109.5° | 109.6° |
| C46 | C47 | H40 | 109.5° | 109.6° |
| C6 | N4 | N3 | 117.4° | 125.9° |
| C6 | N4 | C5 | 131.7° | 125.9° |
| N4 | C6 | H2 | 107.9° | 109.5° |
| C48 | C49 | C43 | 111.7° | 112.4° |
| C48 | C49 | C44 | 122.3° | 123.5° |
| C46 | C45 | C44 | 113.3° | 109.2° |
| C46 | C45 | H35 | 108.5° | 109.6° |
| C46 | C45 | H36 | 108.5° | 109.6° |
| C45 | C46 | H37 | 109.3° | 109.6° |
| C45 | C46 | H38 | 109.3° | 109.5° |
| C49 | C43 | C39 | 125.2° | 123.3° |
| C43 | C49 | C44 | 126.0° | 124.1° |
| C43 | C39 | N38 | 176.7° | 180.0° |
| C49 | C44 | C45 | 107.5° | 108.8° |
| C49 | C44 | C37 | 117.9° | 109.6° |
| C49 | C44 | C36 | 109.9° | 109.6° |
| N3 | N4 | C5 | 110.9° | 108.2° |
| N4 | N3 | N2 | 107.1° | 110.3° |
| N4 | C5 | C1 | 104.8° | 105.9° |
| N4 | C5 | H1 | 127.6° | 127.1° |
| N3 | N2 | C1 | 109.3° | 109.1° |
| C45 | C44 | C37 | 110.3° | 109.6° |
| C45 | C44 | C36 | 103.9° | 109.7° |
| C44 | C45 | H35 | 108.5° | 109.4° |
| C44 | C45 | H36 | 108.5° | 109.5° |
| C5 | C1 | N2 | 108.0° | 106.4° |
| C5 | C1 | O13 | 122.3° | 126.8° |
| C1 | C5 | H1 | 127.6° | 127.0° |
| C37 | C44 | C36 | 106.5° | 109.6° |
| C44 | C37 | H32 | 109.5° | 109.5° |
| C44 | C37 | H33 | 109.5° | 109.5° |
| C44 | C37 | H34 | 109.5° | 109.5° |
| C44 | C36 | O32 | 117.3° | 126.5° |
| C44 | C36 | N35 | 127.4° | 126.4° |
| N2 | C1 | O13 | 129.6° | 126.8° |
| C36 | O32 | N33 | 105.3° | 110.0° |
| O32 | C36 | N35 | 115.3° | 107.1° |
| O32 | N33 | C34 | 103.3° | 110.1° |
| C1 | O13 | C14 | 112.4° | 117.0° |
| C36 | N35 | C34 | 101.2° | 105.5° |
| N33 | C34 | N35 | 114.8° | 107.2° |
| N33 | C34 | C31 | 122.1° | 126.4° |
| N35 | C34 | C31 | 123.1° | 126.4° |
| O13 | C14 | C15 | 107.5° | 109.5° |
| O13 | C14 | H21 | 110.0° | 109.5° |
| O13 | C14 | H22 | 110.0° | 109.5° |
| C14 | C15 | C16 | 112.6° | 109.5° |
| C14 | C15 | H4 | 108.7° | 109.5° |
| C14 | C15 | H5 | 108.7° | 109.5° |
| C15 | C14 | H21 | 110.0° | 109.4° |
| C15 | C14 | H22 | 110.0° | 109.4° |
| C34 | C31 | C29 | 120.7° | 120.5° |
| C34 | C31 | N27 | 116.5° | 120.5° |
| C15 | C16 | C17 | 110.3° | 109.5° |
| C16 | C15 | H4 | 108.7° | 109.5° |
| C16 | C15 | H5 | 108.7° | 109.5° |
| C15 | C16 | H23 | 109.2° | 109.5° |
| C15 | C16 | H24 | 109.3° | 109.5° |
| C29 | C31 | N27 | 122.7° | 119.0° |
| C31 | C29 | C30 | 116.3° | 118.5° |
| C31 | C29 | H30 | 121.8° | 120.8° |
| C31 | N27 | C26 | 115.7° | 120.6° |
| C16 | C17 | N19 | 113.2° | 109.5° |
| C16 | C17 | H6 | 108.5° | 109.5° |
| C16 | C17 | H7 | 108.5° | 109.5° |
| C17 | C16 | H23 | 109.3° | 109.5° |
| C17 | C16 | H24 | 109.3° | 109.5° |
| C29 | C30 | N28 | 123.4° | 119.2° |
| C30 | C29 | H30 | 121.9° | 120.8° |
| C29 | C30 | H31 | 118.3° | 120.4° |
| N27 | C26 | N25 | 116.2° | 119.1° |
| N27 | C26 | N28 | 126.5° | 121.7° |
| C17 | N19 | C20 | 109.4° | 111.0° |
| C17 | N19 | C21 | 109.3° | 111.0° |
| N19 | C17 | H6 | 108.6° | 109.4° |
| N19 | C17 | H7 | 108.6° | 109.5° |
| N25 | C26 | N28 | 117.2° | 119.2° |
| C26 | N25 | C22 | 122.9° | 111.0° |
| C26 | N25 | C24 | 118.9° | 111.0° |
| C26 | N28 | C30 | 115.3° | 121.0° |
| N28 | C30 | H31 | 118.3° | 120.4° |
| C18 | C22 | C20 | 111.3° | 108.9° |
| C18 | C22 | N25 | 113.0° | 109.0° |
| C18 | C22 | H12 | 106.7° | 108.9° |
| C22 | C18 | H25 | 109.5° | 109.5° |
| C22 | C18 | H26 | 109.4° | 109.5° |
| C22 | C18 | H27 | 109.5° | 109.5° |
| C20 | C22 | N25 | 111.2° | 112.2° |
| C22 | C20 | N19 | 115.8° | 112.1° |
| C22 | C20 | H8 | 107.9° | 108.9° |
| C22 | C20 | H9 | 107.9° | 108.9° |
| C20 | C22 | H12 | 106.6° | 108.9° |
| C22 | N25 | C24 | 118.2° | 109.9° |
| N25 | C22 | H12 | 107.7° | 108.9° |
| C20 | N19 | C21 | 115.5° | 109.9° |
| N19 | C20 | H8 | 107.9° | 109.0° |
| N19 | C20 | H9 | 107.8° | 108.9° |
| N19 | C21 | C23 | 114.3° | 112.6° |
| N19 | C21 | H10 | 108.3° | 108.8° |
| N19 | C21 | H11 | 108.3° | 108.8° |
| N25 | C24 | C23 | 112.8° | 112.6° |
| N25 | C24 | H13 | 108.6° | 108.9° |
| N25 | C24 | H14 | 108.6° | 108.7° |
| C21 | C23 | C24 | 114.3° | 111.7° |
| C23 | C21 | H10 | 108.2° | 108.9° |
| C23 | C21 | H11 | 108.2° | 108.9° |
| C21 | C23 | H28 | 108.2° | 109.0° |
| C21 | C23 | H29 | 108.3° | 109.0° |
| C23 | C24 | H13 | 108.6° | 108.8° |
| C23 | C24 | H14 | 108.6° | 108.9° |
| C24 | C23 | H28 | 108.2° | 109.0° |
| C24 | C23 | H29 | 108.2° | 109.0° |
| H4 | C15 | H5 | 109.5° | 109.4° |
| H6 | C17 | H7 | 109.5° | 109.5° |
| H8 | C20 | H9 | 109.5° | 109.0° |
| H10 | C21 | H11 | 109.5° | 108.8° |
| H13 | C24 | H14 | 109.5° | 108.9° |
| H15 | C11 | H16 | 109.4° | 109.5° |
| H15 | C11 | H17 | 109.5° | 109.5° |
| H16 | C11 | H17 | 109.5° | 109.5° |
| H18 | C12 | H19 | 109.5° | 109.5° |
| H18 | C12 | H20 | 109.5° | 109.5° |
| H19 | C12 | H20 | 109.4° | 109.5° |
| H21 | C14 | H22 | 109.5° | 109.5° |
| H23 | C16 | H24 | 109.5° | 109.4° |
| H25 | C18 | H26 | 109.5° | 109.4° |
| H25 | C18 | H27 | 109.4° | 109.5° |
| H26 | C18 | H27 | 109.5° | 109.4° |
| H28 | C23 | H29 | 109.5° | 108.9° |
| H32 | C37 | H33 | 109.4° | 109.4° |
| H32 | C37 | H34 | 109.4° | 109.5° |
| H33 | C37 | H34 | 109.5° | 109.4° |
| H35 | C45 | H36 | 109.5° | 109.5° |
| H37 | C46 | H38 | 109.4° | 109.5° |
| H39 | C47 | H40 | 109.5° | 109.7° |
| H42 | C52 | H43 | 109.5° | 110.8° |
| H45 | C56 | H46 | 109.5° | 110.4° |
| H47 | C59 | H48 | 109.5° | 109.5° |
| H55 | C72 | H56 | 109.5° | 109.4° |
| H55 | C72 | H57 | 109.5° | 109.4° |
| H56 | C72 | H57 | 109.5° | 109.5° |
| H59 | N40 | H60 | 109.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N67 | C68 | S69 | H54 | 180.0° | 179.7° |
| C68 | N67 | C71 | C72 | 179.9° | 179.6° |
| C68 | N67 | C71 | C70 | 0.1° | 0.5° |
| N67 | C68 | S69 | C70 | 0.3° | 0.2° |
| C71 | N67 | C68 | S69 | 0.3° | 0.1° |
| N67 | C71 | C72 | C70 | 179.9° | 179.9° |
| N67 | C71 | C70 | S69 | 0.2° | 0.6° |
| N67 | C71 | C70 | C66 | 179.8° | 180.0° |
| C71 | N67 | C68 | H54 | 179.7° | 179.7° |
| N67 | C71 | C72 | H55 | 0.0° | 85.8° |
| N67 | C71 | C72 | H56 | 120.0° | 34.2° |
| N67 | C71 | C72 | H57 | 120.0° | 154.2° |
| C68 | S69 | C70 | C71 | 0.3° | 0.4° |
| C68 | S69 | C70 | C66 | 180.0° | 179.9° |
| C72 | C71 | C70 | S69 | 179.9° | 179.5° |
| C72 | C71 | C70 | C66 | 0.2° | 0.1° |
| C71 | C72 | H55 | H56 | 120.0° | 120.1° |
| C71 | C72 | H55 | H57 | 120.0° | 120.0° |
| C71 | C72 | H56 | H57 | 120.0° | 120.0° |
| C71 | C70 | S69 | C66 | 179.7° | 179.4° |
| C71 | C70 | C66 | C65 | 136.6° | 131.6° |
| C71 | C70 | C66 | C61 | 44.7° | 48.9° |
| C70 | C71 | C72 | H55 | 180.0° | 94.0° |
| C70 | C71 | C72 | H56 | 60.0° | 145.9° |
| C70 | C71 | C72 | H57 | 60.0° | 25.9° |
| S69 | C70 | C66 | C65 | 43.1° | 47.7° |
| S69 | C70 | C66 | C61 | 135.6° | 131.8° |
| C70 | S69 | C68 | H54 | 179.7° | 180.0° |
| C70 | C66 | C65 | C61 | 178.8° | 179.4° |
| C70 | C66 | C65 | C64 | 179.7° | 180.0° |
| C70 | C66 | C61 | C62 | 179.9° | 179.9° |
| C70 | C66 | C61 | H50 | 0.0° | 0.2° |
| C70 | C66 | C65 | H53 | 0.3° | 0.3° |
| C66 | C65 | C64 | H53 | 180.0° | 179.7° |
| C65 | C66 | C61 | C62 | 1.3° | 0.5° |
| C66 | C65 | C64 | C63 | 0.5° | 0.4° |
| C65 | C66 | C61 | H50 | 178.7° | 179.7° |
| C66 | C65 | C64 | H52 | 179.5° | 179.8° |
| C61 | C66 | C65 | C64 | 1.0° | 0.6° |
| C66 | C61 | C62 | H50 | 180.0° | 179.8° |
| C66 | C61 | C62 | C63 | 1.2° | 0.2° |
| C66 | C61 | C62 | H51 | 178.8° | 179.8° |
| C61 | C66 | C65 | H53 | 179.1° | 179.7° |
| C65 | C64 | C63 | H52 | 180.0° | 179.9° |
| C65 | C64 | C63 | C62 | 0.4° | 0.1° |
| C65 | C64 | C63 | C60 | 179.3° | 180.0° |
| C61 | C62 | C63 | C64 | 0.7° | 0.0° |
| C61 | C62 | C63 | H51 | 180.0° | 179.9° |
| C61 | C62 | C63 | C60 | 179.7° | 179.9° |
| C64 | C63 | C62 | C60 | 178.9° | 179.9° |
| C64 | C63 | C60 | C59 | 178.4° | 80.0° |
| C64 | C63 | C60 | N53 | 55.1° | 40.0° |
| C64 | C63 | C60 | H49 | 64.2° | 160.0° |
| C64 | C63 | C62 | H51 | 179.3° | 179.9° |
| C63 | C64 | C65 | H53 | 179.5° | 179.9° |
| C62 | C63 | C60 | C59 | 2.7° | 100.1° |
| C62 | C63 | C60 | N53 | 126.0° | 140.0° |
| C62 | C63 | C60 | H49 | 114.7° | 20.0° |
| C63 | C62 | C61 | H50 | 178.8° | 180.0° |
| C62 | C63 | C64 | H52 | 179.6° | 180.0° |
| C63 | C60 | C59 | N53 | 125.8° | 120.0° |
| C63 | C60 | C59 | H49 | 117.4° | 120.0° |
| C63 | C60 | N53 | H49 | 119.0° | 120.0° |
| C63 | C60 | C59 | O58 | 172.7° | 54.9° |
| C63 | C60 | N53 | C51 | 110.2° | 155.0° |
| C63 | C60 | C59 | H47 | 67.2° | 65.1° |
| C63 | C60 | C59 | H48 | 52.5° | 175.0° |
| C60 | C63 | C62 | H51 | 0.3° | 0.1° |
| C60 | C63 | C64 | H52 | 0.7° | 0.1° |
| C63 | C60 | N53 | H61 | 69.8° | 25.0° |
| C59 | C60 | N53 | H49 | 116.3° | 120.0° |
| C60 | C59 | O58 | H47 | 120.2° | 119.9° |
| C60 | C59 | O58 | H48 | 120.1° | 120.0° |
| C59 | C60 | N53 | C51 | 125.0° | 85.0° |
| C60 | C59 | H47 | H48 | 119.5° | 119.9° |
| C59 | C60 | N53 | H61 | 54.9° | 95.0° |
| C60 | C59 | O58 | H63 | 180.0° | 179.9° |
| C60 | N53 | C51 | O54 | 5.2° | 0.0° |
| N53 | C60 | C59 | O58 | 61.5° | 65.0° |
| C60 | N53 | C51 | H61 | 180.0° | 180.0° |
| C60 | N53 | C51 | C50 | 173.8° | 180.0° |
| N53 | C60 | C59 | H47 | 58.6° | 175.0° |
| N53 | C60 | C59 | H48 | 178.3° | 55.0° |
| O54 | C51 | N53 | C50 | 179.0° | 180.0° |
| O54 | C51 | C50 | C52 | 70.1° | 117.9° |
| O54 | C51 | C50 | N8 | 44.2° | 0.0° |
| O54 | C51 | C50 | H41 | 166.9° | 121.0° |
| O54 | C51 | N53 | H61 | 174.8° | 180.0° |
| O58 | C59 | H47 | H48 | 119.5° | 120.1° |
| O58 | C59 | C60 | H49 | 55.3° | 175.0° |
| N53 | C51 | C50 | C52 | 110.9° | 62.1° |
| N53 | C51 | C50 | N8 | 134.8° | 180.0° |
| N53 | C51 | C50 | H41 | 12.1° | 59.0° |
| C51 | N53 | C60 | H49 | 8.8° | 35.0° |
| C51 | C50 | C52 | N8 | 117.8° | 119.4° |
| C51 | C50 | C52 | H41 | 123.2° | 121.2° |
| C51 | C50 | C52 | C55 | 132.7° | 141.7° |
| C51 | C50 | N8 | H41 | 122.2° | 121.0° |
| C51 | C50 | N8 | C56 | 109.4° | 118.5° |
| C51 | C50 | N8 | C7 | 72.1° | 61.6° |
| C51 | C50 | C52 | H42 | 13.5° | 23.3° |
| C51 | C50 | C52 | H43 | 108.0° | 100.0° |
| C50 | C51 | N53 | H61 | 6.1° | 0.0° |
| C50 | C52 | C55 | H42 | 119.2° | 118.4° |
| C50 | C52 | C55 | H43 | 119.3° | 118.3° |
| C52 | C50 | N8 | H41 | 118.2° | 119.4° |
| C50 | C52 | C55 | C56 | 33.4° | 35.5° |
| C50 | C52 | C55 | O57 | 81.6° | 82.6° |
| C52 | C50 | N8 | C56 | 10.2° | 1.0° |
| C52 | C50 | N8 | C7 | 168.2° | 178.9° |
| C50 | C52 | H42 | H43 | 122.2° | 123.3° |
| C50 | C52 | C55 | H44 | 152.6° | 153.6° |
| C55 | C52 | C50 | N8 | 14.9° | 22.2° |
| C52 | C55 | C56 | O57 | 117.0° | 118.1° |
| C52 | C55 | C56 | H44 | 119.1° | 118.1° |
| C52 | C55 | O57 | H44 | 124.9° | 124.0° |
| C52 | C55 | C56 | N8 | 38.7° | 37.0° |
| C55 | C52 | C50 | H41 | 104.1° | 97.2° |
| C55 | C52 | H42 | H43 | 122.2° | 123.2° |
| C52 | C55 | C56 | H45 | 80.0° | 81.9° |
| C52 | C55 | C56 | H46 | 157.4° | 155.8° |
| C52 | C55 | O57 | H62 | 180.0° | 180.0° |
| C50 | N8 | C56 | C55 | 31.1° | 24.1° |
| C50 | N8 | C56 | C7 | 178.5° | 179.9° |
| C50 | N8 | C7 | O9 | 0.6° | 5.0° |
| C50 | N8 | C7 | C6 | 176.8° | 175.1° |
| N8 | C50 | C52 | H42 | 104.4° | 96.1° |
| N8 | C50 | C52 | H43 | 134.1° | 140.6° |
| C50 | N8 | C56 | H45 | 87.6° | 94.7° |
| C50 | N8 | C56 | H46 | 149.9° | 142.9° |
| C12 | C10 | C6 | C7 | 29.8° | 174.5° |
| C12 | C10 | C11 | C6 | 123.8° | 120.0° |
| C12 | C10 | C11 | H3 | 117.9° | 120.0° |
| C12 | C10 | C6 | H3 | 119.3° | 120.0° |
| C12 | C10 | C6 | N4 | 153.2° | 54.5° |
| C12 | C10 | C6 | H2 | 87.3° | 65.5° |
| C12 | C10 | C11 | H15 | 180.0° | 65.2° |
| C12 | C10 | C11 | H16 | 60.0° | 54.8° |
| C12 | C10 | C11 | H17 | 60.0° | 174.9° |
| C10 | C12 | H18 | H19 | 120.0° | 120.0° |
| C10 | C12 | H18 | H20 | 120.0° | 120.0° |
| C10 | C12 | H19 | H20 | 120.0° | 120.0° |
| C56 | C55 | O57 | H44 | 123.1° | 123.9° |
| C55 | C56 | N8 | H45 | 118.7° | 118.8° |
| C55 | C56 | N8 | H46 | 118.8° | 118.8° |
| C55 | C56 | N8 | C7 | 147.3° | 155.8° |
| C56 | C55 | C52 | H42 | 85.8° | 82.9° |
| C56 | C55 | C52 | H43 | 152.7° | 153.8° |
| C55 | C56 | H45 | H46 | 123.6° | 122.3° |
| C56 | C55 | O57 | H62 | 68.0° | 67.8° |
| O57 | C55 | C56 | N8 | 78.3° | 81.1° |
| O57 | C55 | C52 | H42 | 159.2° | 159.1° |
| O57 | C55 | C52 | H43 | 37.7° | 35.8° |
| O57 | C55 | C56 | H45 | 163.0° | 160.0° |
| O57 | C55 | C56 | H46 | 40.5° | 37.7° |
| C56 | N8 | C7 | O9 | 177.6° | 175.1° |
| C56 | N8 | C7 | C6 | 1.5° | 4.8° |
| C56 | N8 | C50 | H41 | 128.5° | 120.4° |
| N8 | C56 | C55 | H44 | 157.8° | 155.1° |
| N8 | C56 | H45 | H46 | 123.6° | 122.3° |
| N8 | C7 | O9 | C6 | 176.0° | 179.9° |
| N8 | C7 | C6 | C10 | 118.5° | 153.9° |
| N8 | C7 | C6 | N4 | 114.4° | 86.1° |
| N8 | C7 | C6 | H2 | 1.6° | 33.9° |
| C7 | N8 | C50 | H41 | 50.0° | 59.5° |
| C7 | N8 | C56 | H45 | 93.9° | 85.4° |
| C7 | N8 | C56 | H46 | 28.6° | 37.0° |
| S42 | C41 | N40 | C43 | 179.6° | 179.7° |
| C41 | S42 | C48 | C47 | 179.4° | 179.9° |
| C41 | S42 | C48 | C49 | 0.4° | 0.3° |
| S42 | C41 | C43 | C49 | 0.3° | 0.2° |
| S42 | C41 | C43 | C39 | 179.2° | 179.8° |
| S42 | C41 | N40 | H59 | 0.0° | 179.7° |
| S42 | C41 | N40 | H60 | 120.0° | 0.3° |
| C48 | S42 | C41 | N40 | 179.9° | 180.0° |
| C48 | S42 | C41 | C43 | 0.4° | 0.3° |
| S42 | C48 | C47 | C49 | 178.9° | 179.7° |
| S42 | C48 | C47 | C46 | 162.4° | 163.1° |
| S42 | C48 | C49 | C43 | 0.3° | 0.2° |
| S42 | C48 | C49 | C44 | 180.0° | 179.8° |
| S42 | C48 | C47 | H39 | 77.6° | 43.3° |
| S42 | C48 | C47 | H40 | 42.4° | 77.1° |
| N40 | C41 | C43 | C49 | 180.0° | 180.0° |
| N40 | C41 | C43 | C39 | 1.1° | 0.0° |
| C41 | N40 | H59 | H60 | 120.0° | 180.0° |
| O9 | C7 | C6 | C10 | 65.3° | 26.0° |
| O9 | C7 | C6 | N4 | 61.8° | 93.9° |
| O9 | C7 | C6 | H2 | 177.8° | 146.0° |
| C7 | C6 | C10 | C11 | 151.9° | 65.5° |
| C7 | C6 | C10 | N4 | 123.5° | 120.0° |
| C7 | C6 | C10 | H2 | 117.0° | 120.0° |
| C7 | C6 | N4 | H2 | 115.5° | 120.0° |
| C7 | C6 | N4 | N3 | 39.8° | 144.9° |
| C7 | C6 | N4 | C5 | 139.1° | 35.0° |
| C7 | C6 | C10 | H3 | 89.6° | 54.5° |
| C11 | C10 | C6 | H3 | 118.5° | 120.0° |
| C11 | C10 | C6 | N4 | 84.6° | 174.5° |
| C11 | C10 | C6 | H2 | 34.9° | 54.5° |
| C10 | C11 | H15 | H16 | 120.0° | 119.9° |
| C10 | C11 | H15 | H17 | 120.0° | 120.0° |
| C10 | C11 | H16 | H17 | 120.0° | 120.0° |
| C11 | C10 | C12 | H18 | 180.0° | 180.0° |
| C11 | C10 | C12 | H19 | 60.0° | 60.0° |
| C11 | C10 | C12 | H20 | 60.0° | 60.0° |
| C10 | C6 | N4 | H2 | 118.9° | 120.0° |
| C10 | C6 | N4 | N3 | 165.5° | 95.1° |
| C10 | C6 | N4 | C5 | 13.5° | 85.0° |
| C6 | C10 | C11 | H15 | 56.2° | 54.8° |
| C6 | C10 | C11 | H16 | 176.2° | 174.8° |
| C6 | C10 | C11 | H17 | 63.8° | 65.1° |
| C6 | C10 | C12 | H18 | 57.2° | 60.0° |
| C6 | C10 | C12 | H19 | 62.9° | 180.0° |
| C6 | C10 | C12 | H20 | 177.1° | 60.0° |
| C41 | C43 | C49 | C48 | 0.0° | 0.0° |
| C41 | C43 | C49 | C39 | 178.8° | 180.0° |
| C41 | C43 | C49 | C44 | 179.7° | 180.0° |
| C41 | C43 | C39 | N38 | 115.5° | 22.4° |
| C43 | C41 | N40 | H59 | 179.6° | 0.0° |
| C43 | C41 | N40 | H60 | 60.4° | 180.0° |
| C48 | C47 | C46 | H39 | 120.0° | 119.7° |
| C48 | C47 | C46 | H40 | 120.0° | 119.8° |
| C48 | C47 | C46 | C45 | 47.7° | 50.1° |
| C47 | C48 | C49 | C43 | 179.3° | 180.0° |
| C47 | C48 | C49 | C44 | 1.0° | 0.0° |
| C48 | C47 | C46 | H37 | 167.8° | 69.9° |
| C48 | C47 | C46 | H38 | 72.5° | 169.9° |
| C48 | C47 | H39 | H40 | 120.0° | 120.3° |
| C46 | C47 | C48 | C49 | 16.5° | 16.6° |
| C47 | C46 | C45 | H37 | 120.1° | 120.0° |
| C47 | C46 | C45 | H38 | 120.1° | 119.9° |
| C47 | C46 | C45 | C44 | 66.8° | 70.4° |
| C47 | C46 | C45 | H35 | 53.8° | 169.8° |
| C47 | C46 | C45 | H36 | 172.7° | 49.6° |
| C47 | C46 | H37 | H38 | 119.6° | 120.2° |
| C46 | C47 | H39 | H40 | 120.0° | 120.4° |
| C6 | N4 | N3 | C5 | 179.2° | 179.9° |
| C6 | N4 | N3 | N2 | 179.4° | 180.0° |
| C6 | N4 | C5 | C1 | 179.2° | 180.0° |
| C6 | N4 | C5 | H1 | 0.8° | 0.0° |
| N4 | C6 | C10 | H3 | 33.9° | 65.5° |
| C48 | C49 | C43 | C44 | 179.7° | 180.0° |
| C48 | C49 | C43 | C39 | 178.8° | 180.0° |
| C48 | C49 | C44 | C45 | 13.0° | 17.1° |
| C48 | C49 | C44 | C37 | 112.4° | 102.7° |
| C48 | C49 | C44 | C36 | 125.5° | 137.0° |
| C49 | C48 | C47 | H39 | 103.5° | 136.4° |
| C49 | C48 | C47 | H40 | 136.5° | 103.2° |
| C46 | C45 | C44 | C49 | 45.8° | 50.7° |
| C46 | C45 | C44 | H35 | 120.6° | 119.9° |
| C46 | C45 | C44 | H36 | 120.6° | 120.0° |
| C46 | C45 | C44 | C37 | 84.0° | 69.1° |
| C46 | C45 | C44 | C36 | 162.2° | 170.5° |
| C46 | C45 | H35 | H36 | 118.2° | 120.3° |
| C45 | C46 | H37 | H38 | 119.6° | 120.2° |
| C45 | C46 | C47 | H39 | 72.3° | 169.8° |
| C45 | C46 | C47 | H40 | 167.7° | 69.7° |
| C49 | C43 | C39 | N38 | 65.8° | 157.6° |
| C43 | C49 | C44 | C45 | 166.6° | 162.8° |
| C43 | C49 | C44 | C37 | 68.0° | 77.4° |
| C43 | C49 | C44 | C36 | 54.2° | 42.9° |
| C39 | C43 | C49 | C44 | 0.9° | 0.0° |
| C49 | C44 | C45 | C37 | 129.8° | 119.8° |
| C49 | C44 | C45 | C36 | 116.4° | 119.8° |
| C49 | C44 | C37 | C36 | 123.9° | 120.3° |
| C49 | C44 | C36 | O32 | 51.2° | 119.5° |
| C49 | C44 | C36 | N35 | 129.8° | 60.3° |
| C49 | C44 | C37 | H32 | 180.0° | 179.7° |
| C49 | C44 | C37 | H33 | 60.0° | 59.7° |
| C49 | C44 | C37 | H34 | 60.0° | 60.2° |
| C49 | C44 | C45 | H35 | 74.8° | 170.6° |
| C49 | C44 | C45 | H36 | 166.3° | 69.4° |
| N3 | N4 | C5 | C1 | 0.2° | 0.0° |
| N4 | N3 | N2 | C1 | 0.2° | 0.0° |
| N3 | N4 | C5 | H1 | 179.8° | 180.0° |
| N3 | N4 | C6 | H2 | 75.6° | 24.9° |
| C5 | N4 | N3 | N2 | 0.3° | 0.0° |
| N4 | C5 | C1 | H1 | 180.0° | 180.0° |
| N4 | C5 | C1 | N2 | 0.1° | 0.0° |
| N4 | C5 | C1 | O13 | 178.9° | 180.0° |
| C5 | N4 | C6 | H2 | 105.4° | 155.0° |
| N3 | N2 | C1 | C5 | 0.1° | 0.0° |
| N3 | N2 | C1 | O13 | 179.0° | 180.0° |
| C45 | C44 | C37 | C36 | 112.1° | 120.4° |
| C45 | C44 | C36 | O32 | 63.5° | 0.2° |
| C45 | C44 | C36 | N35 | 115.4° | 179.6° |
| C45 | C44 | C37 | H32 | 56.0° | 60.4° |
| C45 | C44 | C37 | H33 | 64.0° | 59.5° |
| C45 | C44 | C37 | H34 | 176.0° | 179.5° |
| C44 | C45 | H35 | H36 | 118.3° | 120.1° |
| C44 | C45 | C46 | H37 | 173.1° | 49.5° |
| C44 | C45 | C46 | H38 | 53.4° | 169.7° |
| C5 | C1 | N2 | O13 | 178.9° | 180.0° |
| C5 | C1 | O13 | C14 | 1.2° | 180.0° |
| C37 | C44 | C36 | O32 | 179.9° | 120.2° |
| C37 | C44 | C36 | N35 | 1.1° | 60.0° |
| C44 | C37 | H32 | H33 | 120.0° | 120.0° |
| C44 | C37 | H32 | H34 | 120.0° | 120.0° |
| C44 | C37 | H33 | H34 | 120.0° | 120.0° |
| C37 | C44 | C45 | H35 | 155.4° | 50.8° |
| C37 | C44 | C45 | H36 | 36.5° | 170.8° |
| C44 | C36 | O32 | N35 | 179.1° | 179.8° |
| C44 | C36 | O32 | N33 | 179.5° | 179.9° |
| C44 | C36 | N35 | C34 | 179.0° | 180.0° |
| C36 | C44 | C37 | H32 | 56.1° | 60.0° |
| C36 | C44 | C37 | H33 | 176.1° | 180.0° |
| C36 | C44 | C37 | H34 | 63.9° | 60.0° |
| C36 | C44 | C45 | H35 | 41.6° | 69.6° |
| C36 | C44 | C45 | H36 | 77.3° | 50.4° |
| N2 | C1 | O13 | C14 | 177.6° | 0.0° |
| N2 | C1 | C5 | H1 | 179.9° | 180.0° |
| C36 | O32 | N33 | C34 | 0.7° | 0.1° |
| O32 | C36 | N35 | C34 | 0.0° | 0.2° |
| N33 | O32 | C36 | N35 | 0.4° | 0.0° |
| O32 | N33 | C34 | N35 | 0.8° | 0.3° |
| O32 | N33 | C34 | C31 | 179.2° | 179.9° |
| C1 | O13 | C14 | C15 | 166.2° | 180.0° |
| O13 | C1 | C5 | H1 | 1.1° | 0.1° |
| C1 | O13 | C14 | H21 | 74.1° | 60.0° |
| C1 | O13 | C14 | H22 | 46.5° | 60.1° |
| C36 | N35 | C34 | N33 | 0.5° | 0.3° |
| C36 | N35 | C34 | C31 | 178.9° | 180.0° |
| N33 | C34 | N35 | C31 | 178.4° | 179.7° |
| N33 | C34 | C31 | C29 | 162.2° | 180.0° |
| N33 | C34 | C31 | N27 | 16.0° | 0.4° |
| N35 | C34 | C31 | C29 | 16.1° | 0.4° |
| N35 | C34 | C31 | N27 | 165.7° | 180.0° |
| O13 | C14 | C15 | H21 | 119.7° | 120.0° |
| O13 | C14 | C15 | H22 | 119.7° | 120.0° |
| O13 | C14 | C15 | C16 | 62.3° | 180.0° |
| O13 | C14 | C15 | H4 | 177.2° | 60.0° |
| O13 | C14 | C15 | H5 | 58.2° | 60.0° |
| O13 | C14 | H21 | H22 | 120.9° | 120.0° |
| C14 | C15 | C16 | H4 | 120.5° | 120.1° |
| C14 | C15 | C16 | H5 | 120.4° | 120.0° |
| C14 | C15 | C16 | C17 | 179.5° | 180.0° |
| C14 | C15 | H4 | H5 | 118.6° | 120.0° |
| C15 | C14 | H21 | H22 | 120.9° | 120.0° |
| C14 | C15 | C16 | H23 | 60.4° | 60.0° |
| C14 | C15 | C16 | H24 | 59.4° | 60.0° |
| C34 | C31 | C29 | N27 | 178.1° | 179.6° |
| C34 | C31 | C29 | C30 | 178.6° | 180.0° |
| C34 | C31 | N27 | C26 | 177.6° | 179.7° |
| C34 | C31 | C29 | H30 | 1.4° | 0.4° |
| C15 | C16 | C17 | H23 | 120.1° | 120.0° |
| C15 | C16 | C17 | H24 | 120.1° | 120.0° |
| C15 | C16 | C17 | N19 | 104.5° | 180.0° |
| C16 | C15 | H4 | H5 | 118.6° | 120.0° |
| C15 | C16 | C17 | H6 | 16.1° | 60.0° |
| C15 | C16 | C17 | H7 | 135.0° | 60.0° |
| C16 | C15 | C14 | H21 | 57.4° | 60.0° |
| C16 | C15 | C14 | H22 | 178.0° | 60.0° |
| C15 | C16 | H23 | H24 | 119.6° | 120.0° |
| C31 | C29 | C30 | H30 | 180.0° | 179.7° |
| C29 | C31 | N27 | C26 | 0.6° | 0.1° |
| C31 | C29 | C30 | N28 | 0.3° | 0.3° |
| C31 | C29 | C30 | H31 | 179.7° | 180.0° |
| N27 | C31 | C29 | C30 | 0.5° | 0.3° |
| C31 | N27 | C26 | N25 | 178.9° | 180.0° |
| C31 | N27 | C26 | N28 | 2.2° | 0.2° |
| N27 | C31 | C29 | H30 | 179.5° | 180.0° |
| C16 | C17 | N19 | H6 | 120.5° | 120.0° |
| C16 | C17 | N19 | H7 | 120.5° | 120.0° |
| C16 | C17 | N19 | C20 | 77.9° | 170.0° |
| C16 | C17 | N19 | C21 | 154.8° | 67.4° |
| C17 | C16 | C15 | H4 | 59.0° | 60.0° |
| C17 | C16 | C15 | H5 | 60.0° | 60.0° |
| C16 | C17 | H6 | H7 | 118.3° | 120.0° |
| C17 | C16 | H23 | H24 | 119.6° | 120.0° |
| C29 | C30 | N28 | C26 | 1.0° | 0.0° |
| C29 | C30 | N28 | H31 | 180.0° | 179.7° |
| N27 | C26 | N25 | N28 | 177.0° | 179.7° |
| N27 | C26 | N28 | C30 | 2.4° | 0.3° |
| N27 | C26 | N25 | C22 | 5.4° | 65.8° |
| N27 | C26 | N25 | C24 | 172.3° | 56.8° |
| C17 | N19 | C20 | C22 | 145.6° | 156.4° |
| C17 | N19 | C20 | C21 | 123.8° | 123.2° |
| C17 | N19 | C21 | C23 | 174.6° | 142.5° |
| N19 | C17 | H6 | H7 | 118.4° | 120.0° |
| C17 | N19 | C20 | H8 | 24.6° | 35.8° |
| C17 | N19 | C20 | H9 | 93.5° | 83.0° |
| C17 | N19 | C21 | H10 | 53.9° | 96.7° |
| C17 | N19 | C21 | H11 | 64.7° | 21.6° |
| N19 | C17 | C16 | H23 | 135.4° | 60.0° |
| N19 | C17 | C16 | H24 | 15.7° | 59.9° |
| N25 | C26 | N28 | C30 | 179.0° | 180.0° |
| C26 | N25 | C22 | C18 | 84.4° | 35.7° |
| C26 | N25 | C22 | C20 | 149.6° | 156.5° |
| C26 | N25 | C22 | C24 | 177.7° | 123.2° |
| C26 | N25 | C24 | C23 | 88.3° | 142.5° |
| C26 | N25 | C22 | H12 | 33.2° | 82.9° |
| C26 | N25 | C24 | H13 | 151.2° | 96.7° |
| C26 | N25 | C24 | H14 | 32.2° | 21.7° |
| N28 | C26 | N25 | C22 | 171.6° | 114.4° |
| N28 | C26 | N25 | C24 | 10.7° | 123.0° |
| C26 | N28 | C30 | H31 | 179.0° | 179.7° |
| N28 | C30 | C29 | H30 | 179.7° | 179.9° |
| C18 | C22 | C20 | N25 | 126.9° | 120.7° |
| C18 | C22 | C20 | H12 | 116.0° | 118.7° |
| C18 | C22 | N25 | H12 | 117.6° | 118.6° |
| C18 | C22 | C20 | N19 | 179.9° | 178.6° |
| C18 | C22 | N25 | C24 | 97.9° | 158.9° |
| C18 | C22 | C20 | H8 | 59.0° | 57.9° |
| C18 | C22 | C20 | H9 | 59.2° | 60.8° |
| C22 | C18 | H25 | H26 | 120.0° | 120.1° |
| C22 | C18 | H25 | H27 | 120.0° | 120.0° |
| C22 | C18 | H26 | H27 | 120.0° | 120.0° |
| C20 | C22 | N25 | H12 | 116.4° | 120.6° |
| C22 | C20 | N19 | H8 | 120.9° | 120.7° |
| C22 | C20 | N19 | H9 | 120.9° | 120.6° |
| C22 | C20 | N19 | C21 | 90.7° | 80.4° |
| C20 | C22 | N25 | C24 | 28.1° | 80.4° |
| C22 | C20 | H8 | H9 | 117.2° | 118.7° |
| C20 | C22 | C18 | H25 | 180.0° | 62.5° |
| C20 | C22 | C18 | H26 | 60.0° | 177.5° |
| C20 | C22 | C18 | H27 | 60.0° | 57.5° |
| N25 | C22 | C20 | N19 | 53.2° | 60.7° |
| C22 | N25 | C24 | C23 | 89.5° | 94.4° |
| N25 | C22 | C20 | H8 | 174.1° | 178.7° |
| N25 | C22 | C20 | H9 | 67.7° | 59.9° |
| C22 | N25 | C24 | H13 | 31.0° | 26.4° |
| C22 | N25 | C24 | H14 | 150.0° | 144.9° |
| N25 | C22 | C18 | H25 | 54.0° | 174.8° |
| N25 | C22 | C18 | H26 | 66.0° | 54.8° |
| N25 | C22 | C18 | H27 | 174.0° | 65.2° |
| C20 | N19 | C21 | C23 | 61.5° | 94.4° |
| C20 | N19 | C17 | H6 | 161.6° | 70.0° |
| C20 | N19 | C17 | H7 | 42.7° | 50.0° |
| N19 | C20 | H8 | H9 | 117.1° | 118.7° |
| C20 | N19 | C21 | H10 | 177.8° | 26.5° |
| C20 | N19 | C21 | H11 | 59.1° | 144.8° |
| N19 | C20 | C22 | H12 | 63.9° | 59.9° |
| N19 | C21 | C23 | H10 | 120.7° | 120.7° |
| N19 | C21 | C23 | H11 | 120.7° | 120.8° |
| N19 | C21 | C23 | C24 | 48.4° | 41.0° |
| C21 | N19 | C17 | H6 | 34.3° | 52.6° |
| C21 | N19 | C17 | H7 | 84.7° | 172.6° |
| C21 | N19 | C20 | H8 | 148.4° | 159.0° |
| C21 | N19 | C20 | H9 | 30.3° | 40.2° |
| N19 | C21 | H10 | H11 | 117.8° | 118.4° |
| N19 | C21 | C23 | H28 | 72.3° | 79.6° |
| N19 | C21 | C23 | H29 | 169.2° | 161.6° |
| N25 | C24 | C23 | C21 | 76.5° | 41.1° |
| N25 | C24 | C23 | H13 | 120.5° | 120.8° |
| N25 | C24 | C23 | H14 | 120.5° | 120.7° |
| C24 | N25 | C22 | H12 | 144.6° | 40.3° |
| N25 | C24 | H13 | H14 | 118.5° | 118.4° |
| N25 | C24 | C23 | H28 | 44.2° | 161.7° |
| N25 | C24 | C23 | H29 | 162.8° | 79.5° |
| C21 | C23 | C24 | H28 | 120.7° | 120.6° |
| C21 | C23 | C24 | H29 | 120.7° | 120.6° |
| C23 | C21 | H10 | H11 | 117.8° | 118.5° |
| C21 | C23 | C24 | H13 | 44.0° | 79.7° |
| C21 | C23 | C24 | H14 | 163.0° | 161.8° |
| C21 | C23 | H28 | H29 | 117.8° | 118.9° |
| C24 | C23 | C21 | H10 | 169.2° | 79.7° |
| C24 | C23 | C21 | H11 | 72.3° | 161.8° |
| C23 | C24 | H13 | H14 | 118.5° | 118.5° |
| C24 | C23 | H28 | H29 | 117.8° | 118.9° |
| H2 | C6 | C10 | H3 | 153.4° | 174.5° |
| H3 | C10 | C11 | H15 | 62.0° | 174.8° |
| H3 | C10 | C11 | H16 | 57.9° | 65.2° |
| H3 | C10 | C11 | H17 | 177.9° | 54.9° |
| H3 | C10 | C12 | H18 | 62.0° | 60.0° |
| H3 | C10 | C12 | H19 | 177.9° | 60.0° |
| H3 | C10 | C12 | H20 | 58.0° | 180.0° |
| H4 | C15 | C14 | H21 | 63.1° | 60.0° |
| H4 | C15 | C14 | H22 | 57.5° | 180.0° |
| H4 | C15 | C16 | H23 | 179.1° | 179.9° |
| H4 | C15 | C16 | H24 | 61.1° | 60.1° |
| H5 | C15 | C14 | H21 | 177.9° | 180.0° |
| H5 | C15 | C14 | H22 | 61.5° | 60.0° |
| H5 | C15 | C16 | H23 | 60.1° | 60.0° |
| H5 | C15 | C16 | H24 | 179.8° | 179.9° |
| H6 | C17 | C16 | H23 | 104.0° | 180.0° |
| H6 | C17 | C16 | H24 | 136.2° | 60.0° |
| H7 | C17 | C16 | H23 | 14.9° | 60.0° |
| H7 | C17 | C16 | H24 | 104.9° | 180.0° |
| H8 | C20 | C22 | H12 | 57.0° | 60.8° |
| H9 | C20 | C22 | H12 | 175.2° | 179.5° |
| H10 | C21 | C23 | H28 | 48.5° | 159.7° |
| H10 | C21 | C23 | H29 | 70.1° | 40.9° |
| H11 | C21 | C23 | H28 | 167.1° | 41.2° |
| H11 | C21 | C23 | H29 | 48.5° | 77.6° |
| H12 | C22 | C18 | H25 | 64.1° | 56.2° |
| H12 | C22 | C18 | H26 | 175.9° | 63.8° |
| H12 | C22 | C18 | H27 | 55.9° | 176.2° |
| H13 | C24 | C23 | H28 | 164.7° | 40.9° |
| H13 | C24 | C23 | H29 | 76.7° | 159.7° |
| H14 | C24 | C23 | H28 | 76.3° | 77.6° |
| H14 | C24 | C23 | H29 | 42.3° | 41.2° |
| H15 | C11 | H16 | H17 | 120.0° | 120.0° |
| H18 | C12 | H19 | H20 | 120.0° | 120.0° |
| H25 | C18 | H26 | H27 | 120.0° | 120.0° |
| H30 | C29 | C30 | H31 | 0.3° | 0.3° |
| H32 | C37 | H33 | H34 | 119.9° | 120.0° |
| H35 | C45 | C46 | H37 | 66.3° | 70.3° |
| H35 | C45 | C46 | H38 | 173.9° | 49.9° |
| H36 | C45 | C46 | H37 | 52.5° | 169.5° |
| H36 | C45 | C46 | H38 | 67.2° | 70.3° |
| H37 | C46 | C47 | H39 | 47.8° | 49.9° |
| H37 | C46 | C47 | H40 | 72.2° | 170.3° |
| H38 | C46 | C47 | H39 | 167.6° | 70.4° |
| H38 | C46 | C47 | H40 | 47.5° | 50.1° |
| H41 | C50 | C52 | H42 | 136.6° | 144.5° |
| H41 | C50 | C52 | H43 | 15.1° | 21.2° |
| H42 | C52 | C55 | H44 | 33.4° | 35.2° |
| H43 | C52 | C55 | H44 | 88.1° | 88.1° |
| H44 | C55 | C56 | H45 | 39.1° | 36.3° |
| H44 | C55 | C56 | H46 | 83.5° | 86.0° |
| H44 | C55 | O57 | H62 | 55.1° | 56.1° |
| H47 | C59 | C60 | H49 | 175.4° | 55.0° |
| H47 | C59 | O58 | H63 | 59.9° | 60.0° |
| H48 | C59 | C60 | H49 | 64.9° | 65.0° |
| H48 | C59 | O58 | H63 | 59.8° | 60.0° |
| H49 | C60 | N53 | H61 | 171.2° | 145.0° |
| H50 | C61 | C62 | H51 | 1.2° | 0.0° |
| H52 | C64 | C65 | H53 | 0.5° | 0.1° |
| H55 | C72 | H56 | H57 | 120.0° | 119.9° |
