8QZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | O26 | sing | 1.43Å | 1.44Å | |
| C25 | O26 | sing | 1.43Å | 1.45Å | |
| C25 | C24 | sing | 1.53Å | 1.54Å | |
| C24 | O23 | sing | 1.43Å | 1.45Å | |
| C2 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C3 | sing | 1.50Å | 1.52Å | |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| N1 | C35 | sing | 1.33Å | 1.36Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.48Å | Aromatic |
| O23 | C22 | sing | 1.43Å | 1.45Å | |
| C7 | C6 | sing | 1.51Å | 1.52Å | |
| C35 | N36 | sing | 1.38Å | 1.37Å | |
| C35 | N34 | doub | 1.33Å | 1.36Å | Aromatic |
| C4 | N34 | sing | 1.32Å | 1.36Å | Aromatic |
| C4 | N5 | sing | 1.40Å | 1.33Å | |
| C22 | C21 | sing | 1.53Å | 1.54Å | |
| N36 | C37 | sing | 1.40Å | 1.38Å | |
| C6 | N5 | sing | 1.37Å | 1.33Å | Aromatic |
| C6 | C9 | doub | 1.36Å | 1.50Å | Aromatic |
| O20 | C19 | sing | 1.43Å | 1.44Å | |
| O20 | C21 | sing | 1.43Å | 1.44Å | |
| O11 | C10 | doub | 1.22Å | 1.23Å | |
| N5 | C33 | sing | 1.36Å | 1.31Å | Aromatic |
| C56 | O55 | sing | 1.43Å | 1.43Å | |
| C19 | C18 | sing | 1.53Å | 1.55Å | |
| O55 | C54 | sing | 1.36Å | 1.37Å | |
| C37 | C54 | doub | 1.39Å | 1.47Å | Aromatic |
| C37 | C38 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.47Å | 1.52Å | |
| C9 | C32 | sing | 1.47Å | 1.39Å | Aromatic |
| C10 | N12 | sing | 1.35Å | 1.39Å | |
| C15 | C14 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C54 | C53 | sing | 1.39Å | 1.38Å | Aromatic |
| C33 | C32 | doub | 1.35Å | 1.37Å | Aromatic |
| C18 | N17 | sing | 1.47Å | 1.48Å | |
| C14 | N17 | sing | 1.36Å | 1.35Å | Aromatic |
| C14 | C13 | doub | 1.36Å | 1.47Å | Aromatic |
| N17 | N28 | sing | 1.40Å | 1.41Å | Aromatic |
| C38 | C39 | doub | 1.38Å | 1.40Å | Aromatic |
| N12 | C13 | sing | 1.41Å | 1.36Å | |
| C13 | C29 | sing | 1.40Å | 1.47Å | Aromatic |
| C53 | C40 | doub | 1.39Å | 1.39Å | Aromatic |
| N28 | C29 | doub | 1.31Å | 1.35Å | Aromatic |
| C31 | C30 | sing | 1.53Å | 1.50Å | |
| C29 | C30 | sing | 1.51Å | 1.49Å | |
| C39 | C40 | sing | 1.39Å | 1.39Å | Aromatic |
| C40 | N41 | sing | 1.40Å | 1.43Å | |
| N41 | C52 | sing | 1.47Å | 1.48Å | |
| N41 | C42 | sing | 1.47Å | 1.49Å | |
| C52 | C51 | sing | 1.53Å | 1.53Å | |
| C42 | C43 | sing | 1.53Å | 1.53Å | |
| C51 | N44 | sing | 1.47Å | 1.48Å | |
| C43 | N44 | sing | 1.47Å | 1.49Å | |
| N44 | C45 | sing | 1.35Å | 1.40Å | |
| C45 | C47 | sing | 1.51Å | 1.54Å | |
| C45 | O46 | doub | 1.21Å | 1.23Å | |
| C47 | O48 | sing | 1.43Å | 1.44Å | |
| C49 | O48 | sing | 1.43Å | 1.44Å | |
| C47 | H1 | sing | 1.09Å | 1.10Å | |
| C47 | H2 | sing | 1.09Å | 1.10Å | |
| C49 | H3 | sing | 1.09Å | 1.10Å | |
| C49 | H4 | sing | 1.09Å | 1.10Å | |
| C49 | H5 | sing | 1.09Å | 1.10Å | |
| C43 | H6 | sing | 1.09Å | 1.10Å | |
| C43 | H7 | sing | 1.09Å | 1.10Å | |
| C42 | H8 | sing | 1.09Å | 1.10Å | |
| C42 | H9 | sing | 1.09Å | 1.10Å | |
| C51 | H10 | sing | 1.09Å | 1.10Å | |
| C51 | H11 | sing | 1.09Å | 1.10Å | |
| C52 | H12 | sing | 1.09Å | 1.10Å | |
| C52 | H13 | sing | 1.09Å | 1.10Å | |
| C39 | H14 | sing | 1.08Å | 1.08Å | |
| C38 | H15 | sing | 1.08Å | 1.08Å | |
| C53 | H16 | sing | 1.08Å | 1.08Å | |
| C56 | H17 | sing | 1.09Å | 1.10Å | |
| C56 | H18 | sing | 1.09Å | 1.10Å | |
| C56 | H19 | sing | 1.09Å | 1.10Å | |
| N36 | H20 | sing | 0.97Å | 1.00Å | |
| C33 | H21 | sing | 1.08Å | 1.08Å | |
| C32 | H22 | sing | 1.08Å | 1.08Å | |
| C7 | H23 | sing | 1.09Å | 1.10Å | |
| C8 | H24 | sing | 1.09Å | 1.10Å | |
| C2 | H25 | sing | 1.08Å | 1.08Å | |
| N12 | H26 | sing | 0.97Å | 1.00Å | |
| C30 | H27 | sing | 1.09Å | 1.10Å | |
| C30 | H28 | sing | 1.09Å | 1.10Å | |
| C31 | H29 | sing | 1.09Å | 1.10Å | |
| C31 | H30 | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C15 | H32 | sing | 1.09Å | 1.10Å | |
| C15 | H33 | sing | 1.09Å | 1.10Å | |
| C16 | H34 | sing | 1.09Å | 1.10Å | |
| C16 | H35 | sing | 1.09Å | 1.10Å | |
| C16 | H36 | sing | 1.09Å | 1.10Å | |
| C18 | H37 | sing | 1.09Å | 1.10Å | |
| C18 | H38 | sing | 1.09Å | 1.10Å | |
| C19 | H39 | sing | 1.09Å | 1.10Å | |
| C19 | H40 | sing | 1.09Å | 1.10Å | |
| C21 | H41 | sing | 1.09Å | 1.10Å | |
| C21 | H42 | sing | 1.09Å | 1.10Å | |
| C22 | H43 | sing | 1.09Å | 1.10Å | |
| C22 | H44 | sing | 1.09Å | 1.10Å | |
| C24 | H45 | sing | 1.09Å | 1.10Å | |
| C24 | H46 | sing | 1.09Å | 1.10Å | |
| C25 | H47 | sing | 1.09Å | 1.10Å | |
| C25 | H48 | sing | 1.09Å | 1.10Å | |
| C27 | H49 | sing | 1.09Å | 1.10Å | |
| C27 | H50 | sing | 1.09Å | 1.10Å | |
| C27 | H51 | sing | 1.09Å | 1.10Å | |
| C7 | H52 | sing | 1.09Å | 1.10Å | |
| C8 | H53 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C27 | O26 | C25 | 114.3° | 114.0° |
| O26 | C27 | H49 | 109.5° | 109.5° |
| O26 | C27 | H50 | 109.5° | 109.5° |
| O26 | C27 | H51 | 109.4° | 109.4° |
| O26 | C25 | C24 | 116.9° | 109.5° |
| O26 | C25 | H47 | 107.6° | 109.5° |
| O26 | C25 | H48 | 107.6° | 109.4° |
| C25 | C24 | O23 | 114.2° | 109.5° |
| C25 | C24 | H45 | 108.3° | 109.5° |
| C25 | C24 | H46 | 108.3° | 109.4° |
| C24 | C25 | H47 | 107.6° | 109.5° |
| C24 | C25 | H48 | 107.6° | 109.5° |
| C24 | O23 | C22 | 116.6° | 114.0° |
| O23 | C24 | H45 | 108.3° | 109.5° |
| O23 | C24 | H46 | 108.3° | 109.4° |
| N1 | C2 | C3 | 119.5° | 119.2° |
| C2 | N1 | C35 | 123.6° | 121.1° |
| N1 | C2 | H25 | 120.3° | 120.4° |
| C2 | C3 | C8 | 122.9° | 120.4° |
| C2 | C3 | C4 | 118.0° | 118.1° |
| C3 | C2 | H25 | 120.3° | 120.4° |
| C3 | C8 | C7 | 115.4° | 111.3° |
| C8 | C3 | C4 | 119.1° | 121.5° |
| C3 | C8 | H24 | 108.0° | 109.1° |
| C3 | C8 | H53 | 108.0° | 109.1° |
| C8 | C7 | C6 | 114.6° | 108.9° |
| C8 | C7 | H23 | 108.2° | 109.6° |
| C7 | C8 | H24 | 108.0° | 109.1° |
| C8 | C7 | H52 | 108.1° | 109.7° |
| C7 | C8 | H53 | 108.0° | 109.1° |
| N1 | C35 | N36 | 117.6° | 119.3° |
| N1 | C35 | N34 | 119.0° | 121.5° |
| C3 | C4 | N34 | 117.7° | 119.8° |
| C3 | C4 | N5 | 123.6° | 118.4° |
| O23 | C22 | C21 | 114.4° | 109.5° |
| O23 | C22 | H43 | 108.2° | 109.5° |
| O23 | C22 | H44 | 108.2° | 109.5° |
| C7 | C6 | N5 | 125.5° | 122.5° |
| C7 | C6 | C9 | 131.9° | 129.0° |
| C6 | C7 | H23 | 108.2° | 109.5° |
| C6 | C7 | H52 | 108.2° | 109.6° |
| N36 | C35 | N34 | 123.4° | 119.3° |
| C35 | N36 | C37 | 125.3° | 120.0° |
| C35 | N36 | H20 | 117.4° | 120.0° |
| C35 | N34 | C4 | 122.2° | 120.3° |
| N34 | C4 | N5 | 118.5° | 121.9° |
| C4 | N5 | C6 | 120.9° | 120.9° |
| C4 | N5 | C33 | 122.1° | 129.3° |
| C22 | C21 | O20 | 114.2° | 109.5° |
| C22 | C21 | H41 | 108.3° | 109.5° |
| C22 | C21 | H42 | 108.3° | 109.5° |
| C21 | C22 | H43 | 108.2° | 109.5° |
| C21 | C22 | H44 | 108.2° | 109.4° |
| N36 | C37 | C54 | 118.3° | 120.0° |
| N36 | C37 | C38 | 125.7° | 120.0° |
| C37 | N36 | H20 | 117.4° | 120.0° |
| N5 | C6 | C9 | 102.6° | 108.5° |
| C6 | N5 | C33 | 116.8° | 109.8° |
| C6 | C9 | C10 | 128.2° | 126.9° |
| C6 | C9 | C32 | 104.5° | 106.2° |
| C19 | O20 | C21 | 117.7° | 114.0° |
| O20 | C19 | C18 | 115.2° | 109.5° |
| O20 | C19 | H39 | 108.0° | 109.5° |
| O20 | C19 | H40 | 108.0° | 109.5° |
| O20 | C21 | H41 | 108.3° | 109.5° |
| O20 | C21 | H42 | 108.3° | 109.5° |
| O11 | C10 | C9 | 116.0° | 120.0° |
| O11 | C10 | N12 | 127.3° | 120.0° |
| N5 | C33 | C32 | 105.5° | 109.0° |
| N5 | C33 | H21 | 127.2° | 125.5° |
| C56 | O55 | C54 | 122.9° | 117.0° |
| O55 | C56 | H17 | 109.5° | 109.5° |
| O55 | C56 | H18 | 109.5° | 109.5° |
| O55 | C56 | H19 | 109.5° | 109.5° |
| C19 | C18 | N17 | 116.8° | 109.5° |
| C19 | C18 | H37 | 107.6° | 109.5° |
| C19 | C18 | H38 | 107.6° | 109.5° |
| C18 | C19 | H39 | 108.0° | 109.5° |
| C18 | C19 | H40 | 108.0° | 109.5° |
| O55 | C54 | C37 | 119.4° | 120.1° |
| O55 | C54 | C53 | 120.0° | 120.1° |
| C54 | C37 | C38 | 115.5° | 120.0° |
| C37 | C54 | C53 | 120.6° | 119.9° |
| C37 | C38 | C39 | 121.9° | 120.0° |
| C37 | C38 | H15 | 119.0° | 120.0° |
| C10 | C9 | C32 | 127.2° | 126.9° |
| C9 | C10 | N12 | 116.7° | 120.0° |
| C9 | C32 | C33 | 110.5° | 106.6° |
| C9 | C32 | H22 | 124.8° | 126.7° |
| C10 | N12 | C13 | 119.8° | 120.0° |
| C10 | N12 | H26 | 120.1° | 120.0° |
| C14 | C15 | C16 | 109.2° | 109.5° |
| C15 | C14 | N17 | 128.3° | 126.3° |
| C15 | C14 | C13 | 127.7° | 126.2° |
| C14 | C15 | H32 | 109.5° | 109.5° |
| C14 | C15 | H33 | 109.5° | 109.5° |
| C16 | C15 | H32 | 109.5° | 109.5° |
| C16 | C15 | H33 | 109.5° | 109.5° |
| C15 | C16 | H34 | 109.5° | 109.5° |
| C15 | C16 | H35 | 109.5° | 109.5° |
| C15 | C16 | H36 | 109.5° | 109.4° |
| C54 | C53 | C40 | 122.2° | 120.0° |
| C54 | C53 | H16 | 118.9° | 120.0° |
| C32 | C33 | H21 | 127.2° | 125.5° |
| C33 | C32 | H22 | 124.7° | 126.8° |
| C18 | N17 | C14 | 133.4° | 126.0° |
| C18 | N17 | N28 | 113.3° | 126.1° |
| N17 | C18 | H37 | 107.6° | 109.5° |
| N17 | C18 | H38 | 107.6° | 109.4° |
| N17 | C14 | C13 | 103.9° | 107.5° |
| C14 | N17 | N28 | 113.3° | 107.9° |
| C14 | C13 | N12 | 124.6° | 126.1° |
| C14 | C13 | C29 | 107.1° | 107.9° |
| N17 | N28 | C29 | 108.1° | 108.4° |
| C38 | C39 | C40 | 121.9° | 120.1° |
| C38 | C39 | H14 | 119.0° | 120.0° |
| C39 | C38 | H15 | 119.0° | 120.0° |
| N12 | C13 | C29 | 123.9° | 126.1° |
| C13 | N12 | H26 | 120.1° | 120.0° |
| C13 | C29 | N28 | 107.3° | 108.3° |
| C13 | C29 | C30 | 126.8° | 125.8° |
| C53 | C40 | C39 | 117.8° | 120.0° |
| C53 | C40 | N41 | 116.1° | 120.0° |
| C40 | C53 | H16 | 118.9° | 120.0° |
| N28 | C29 | C30 | 125.8° | 125.8° |
| C31 | C30 | C29 | 108.4° | 109.5° |
| C31 | C30 | H27 | 109.7° | 109.5° |
| C31 | C30 | H28 | 109.7° | 109.4° |
| C30 | C31 | H29 | 109.5° | 109.5° |
| C30 | C31 | H30 | 109.5° | 109.5° |
| C30 | C31 | H31 | 109.4° | 109.5° |
| C29 | C30 | H27 | 109.8° | 109.5° |
| C29 | C30 | H28 | 109.8° | 109.5° |
| C39 | C40 | N41 | 126.1° | 120.0° |
| C40 | C39 | H14 | 119.0° | 119.9° |
| C40 | N41 | C52 | 111.7° | 111.0° |
| C40 | N41 | C42 | 116.9° | 110.9° |
| C52 | N41 | C42 | 111.0° | 111.1° |
| N41 | C52 | C51 | 109.3° | 109.4° |
| N41 | C52 | H12 | 109.5° | 109.5° |
| N41 | C52 | H13 | 109.5° | 109.4° |
| N41 | C42 | C43 | 112.8° | 109.3° |
| N41 | C42 | H8 | 108.6° | 109.5° |
| N41 | C42 | H9 | 108.6° | 109.5° |
| C52 | C51 | N44 | 109.1° | 108.5° |
| C52 | C51 | H10 | 109.6° | 109.6° |
| C52 | C51 | H11 | 109.6° | 109.8° |
| C51 | C52 | H12 | 109.5° | 109.5° |
| C51 | C52 | H13 | 109.5° | 109.5° |
| C42 | C43 | N44 | 113.9° | 108.5° |
| C42 | C43 | H6 | 108.3° | 109.7° |
| C42 | C43 | H7 | 108.3° | 109.7° |
| C43 | C42 | H8 | 108.7° | 109.5° |
| C43 | C42 | H9 | 108.6° | 109.5° |
| C51 | N44 | C43 | 110.4° | 118.2° |
| C51 | N44 | C45 | 112.7° | 120.8° |
| N44 | C51 | H10 | 109.5° | 109.7° |
| N44 | C51 | H11 | 109.5° | 109.6° |
| C43 | N44 | C45 | 112.1° | 120.9° |
| N44 | C43 | H6 | 108.3° | 109.6° |
| N44 | C43 | H7 | 108.4° | 109.6° |
| N44 | C45 | C47 | 122.9° | 120.0° |
| N44 | C45 | O46 | 117.1° | 120.0° |
| C47 | C45 | O46 | 120.0° | 120.0° |
| C45 | C47 | O48 | 117.6° | 109.4° |
| C45 | C47 | H1 | 107.4° | 109.5° |
| C45 | C47 | H2 | 107.4° | 109.5° |
| C47 | O48 | C49 | 123.7° | 113.9° |
| O48 | C47 | H1 | 107.4° | 109.5° |
| O48 | C47 | H2 | 107.4° | 109.5° |
| O48 | C49 | H3 | 109.5° | 109.4° |
| O48 | C49 | H4 | 109.5° | 109.4° |
| O48 | C49 | H5 | 109.5° | 109.5° |
| H1 | C47 | H2 | 109.4° | 109.5° |
| H3 | C49 | H4 | 109.5° | 109.4° |
| H3 | C49 | H5 | 109.5° | 109.5° |
| H4 | C49 | H5 | 109.5° | 109.5° |
| H6 | C43 | H7 | 109.5° | 109.6° |
| H8 | C42 | H9 | 109.5° | 109.5° |
| H10 | C51 | H11 | 109.5° | 109.6° |
| H12 | C52 | H13 | 109.5° | 109.5° |
| H17 | C56 | H18 | 109.5° | 109.5° |
| H17 | C56 | H19 | 109.5° | 109.5° |
| H18 | C56 | H19 | 109.5° | 109.4° |
| H23 | C7 | H52 | 109.5° | 109.5° |
| H24 | C8 | H53 | 109.5° | 109.1° |
| H27 | C30 | H28 | 109.5° | 109.5° |
| H29 | C31 | H30 | 109.5° | 109.5° |
| H29 | C31 | H31 | 109.5° | 109.5° |
| H30 | C31 | H31 | 109.5° | 109.4° |
| H32 | C15 | H33 | 109.5° | 109.5° |
| H34 | C16 | H35 | 109.4° | 109.5° |
| H34 | C16 | H36 | 109.4° | 109.5° |
| H35 | C16 | H36 | 109.5° | 109.5° |
| H37 | C18 | H38 | 109.5° | 109.4° |
| H39 | C19 | H40 | 109.5° | 109.4° |
| H41 | C21 | H42 | 109.4° | 109.5° |
| H43 | C22 | H44 | 109.5° | 109.4° |
| H45 | C24 | H46 | 109.5° | 109.4° |
| H47 | C25 | H48 | 109.5° | 109.5° |
| H49 | C27 | H50 | 109.5° | 109.5° |
| H49 | C27 | H51 | 109.5° | 109.5° |
| H50 | C27 | H51 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C27 | O26 | C25 | C24 | 167.0° | 180.0° |
| C27 | O26 | C25 | H47 | 46.0° | 60.0° |
| C27 | O26 | C25 | H48 | 71.9° | 60.0° |
| O26 | C27 | H49 | H50 | 120.0° | 120.0° |
| O26 | C27 | H49 | H51 | 120.0° | 120.0° |
| O26 | C27 | H50 | H51 | 120.0° | 120.0° |
| O26 | C25 | C24 | H47 | 121.1° | 120.0° |
| O26 | C25 | C24 | H48 | 121.1° | 119.9° |
| O26 | C25 | C24 | O23 | 111.4° | 65.0° |
| O26 | C25 | C24 | H45 | 9.3° | 55.1° |
| O26 | C25 | C24 | H46 | 127.9° | 175.0° |
| O26 | C25 | H47 | H48 | 116.6° | 120.0° |
| C25 | O26 | C27 | H49 | 180.0° | 180.0° |
| C25 | O26 | C27 | H50 | 60.0° | 60.0° |
| C25 | O26 | C27 | H51 | 60.0° | 60.0° |
| C25 | C24 | O23 | H45 | 120.7° | 120.1° |
| C25 | C24 | O23 | H46 | 120.7° | 120.0° |
| C25 | C24 | O23 | C22 | 107.9° | 180.0° |
| C25 | C24 | H45 | H46 | 117.8° | 119.9° |
| C24 | C25 | H47 | H48 | 116.6° | 120.0° |
| C24 | O23 | C22 | C21 | 96.3° | 180.0° |
| C24 | O23 | C22 | H43 | 24.4° | 59.9° |
| C24 | O23 | C22 | H44 | 143.0° | 60.1° |
| O23 | C24 | H45 | H46 | 117.8° | 120.0° |
| O23 | C24 | C25 | H47 | 127.5° | 175.0° |
| O23 | C24 | C25 | H48 | 9.7° | 54.9° |
| N1 | C2 | C3 | H25 | 180.0° | 180.0° |
| N1 | C2 | C3 | C8 | 179.6° | 178.8° |
| N1 | C2 | C3 | C4 | 1.0° | 1.2° |
| C2 | N1 | C35 | N36 | 179.5° | 179.3° |
| C2 | N1 | C35 | N34 | 1.4° | 1.1° |
| C2 | C3 | C8 | C4 | 178.6° | 180.0° |
| C2 | C3 | C8 | C7 | 177.1° | 146.6° |
| C3 | C2 | N1 | C35 | 1.8° | 0.3° |
| C2 | C3 | C4 | N34 | 0.1° | 1.9° |
| C2 | C3 | C4 | N5 | 176.2° | 178.0° |
| C2 | C3 | C8 | H24 | 62.0° | 26.1° |
| C2 | C3 | C8 | H53 | 56.2° | 93.0° |
| C3 | C8 | C7 | H24 | 120.9° | 120.5° |
| C3 | C8 | C7 | H53 | 120.8° | 120.4° |
| C3 | C8 | C7 | C6 | 10.0° | 44.5° |
| C8 | C3 | C4 | N34 | 178.5° | 178.1° |
| C8 | C3 | C4 | N5 | 2.5° | 2.0° |
| C3 | C8 | C7 | H23 | 130.8° | 75.3° |
| C3 | C8 | H24 | H53 | 117.3° | 119.1° |
| C8 | C3 | C2 | H25 | 0.5° | 1.2° |
| C3 | C8 | C7 | H52 | 110.8° | 164.5° |
| C7 | C8 | C3 | C4 | 4.3° | 33.4° |
| C8 | C7 | C6 | H23 | 120.8° | 119.8° |
| C8 | C7 | C6 | H52 | 120.7° | 120.0° |
| C8 | C7 | C6 | N5 | 11.0° | 31.5° |
| C8 | C7 | C6 | C9 | 172.3° | 149.1° |
| C8 | C7 | H23 | H52 | 117.6° | 120.3° |
| C7 | C8 | H24 | H53 | 117.3° | 119.1° |
| N1 | C35 | N36 | N34 | 178.0° | 179.6° |
| N1 | C35 | N34 | C4 | 0.2° | 0.3° |
| N1 | C35 | N36 | C37 | 166.1° | 6.3° |
| N1 | C35 | N36 | H20 | 13.9° | 173.6° |
| C35 | N1 | C2 | H25 | 178.2° | 179.7° |
| C3 | C4 | N34 | C35 | 0.5° | 1.2° |
| C3 | C4 | N34 | N5 | 176.2° | 179.9° |
| C3 | C4 | N5 | C6 | 2.6° | 15.8° |
| C3 | C4 | N5 | C33 | 171.7° | 165.2° |
| C4 | C3 | C8 | H24 | 116.5° | 153.9° |
| C4 | C3 | C2 | H25 | 179.0° | 178.8° |
| C4 | C3 | C8 | H53 | 125.2° | 87.0° |
| O23 | C22 | C21 | H43 | 120.7° | 120.1° |
| O23 | C22 | C21 | H44 | 120.7° | 120.0° |
| O23 | C22 | C21 | O20 | 66.8° | 64.9° |
| O23 | C22 | C21 | H41 | 172.5° | 55.0° |
| O23 | C22 | C21 | H42 | 53.9° | 175.0° |
| O23 | C22 | H43 | H44 | 117.8° | 120.0° |
| C22 | O23 | C24 | H45 | 12.8° | 59.9° |
| C22 | O23 | C24 | H46 | 131.4° | 60.0° |
| C7 | C6 | N5 | C4 | 4.6° | 0.7° |
| C7 | C6 | N5 | C9 | 177.4° | 179.5° |
| C7 | C6 | N5 | C33 | 179.2° | 178.5° |
| C7 | C6 | C9 | C10 | 2.6° | 1.3° |
| C7 | C6 | C9 | C32 | 179.4° | 178.7° |
| C6 | C7 | H23 | H52 | 117.7° | 120.3° |
| C6 | C7 | C8 | H24 | 110.9° | 165.1° |
| C6 | C7 | C8 | H53 | 130.8° | 75.8° |
| N36 | C35 | N34 | C4 | 178.2° | 179.9° |
| C35 | N36 | C37 | H20 | 180.0° | 179.9° |
| C35 | N36 | C37 | C54 | 143.6° | 155.2° |
| C35 | N36 | C37 | C38 | 27.8° | 24.5° |
| C35 | N34 | C4 | N5 | 176.8° | 178.7° |
| N34 | C35 | N36 | C37 | 11.9° | 174.1° |
| N34 | C35 | N36 | H20 | 168.1° | 6.0° |
| N34 | C4 | N5 | C6 | 178.6° | 164.1° |
| N34 | C4 | N5 | C33 | 4.3° | 14.9° |
| C4 | N5 | C6 | C33 | 174.6° | 179.2° |
| C4 | N5 | C6 | C9 | 178.0° | 179.8° |
| C4 | N5 | C33 | C32 | 177.6° | 179.9° |
| C4 | N5 | C33 | H21 | 2.4° | 0.1° |
| C22 | C21 | O20 | C19 | 81.6° | 180.0° |
| C22 | C21 | O20 | H41 | 120.7° | 120.0° |
| C22 | C21 | O20 | H42 | 120.7° | 120.0° |
| C22 | C21 | H41 | H42 | 117.9° | 120.0° |
| C21 | C22 | H43 | H44 | 117.8° | 119.9° |
| N36 | C37 | C54 | O55 | 6.7° | 0.0° |
| N36 | C37 | C54 | C38 | 172.3° | 179.7° |
| N36 | C37 | C54 | C53 | 174.9° | 180.0° |
| N36 | C37 | C38 | C39 | 174.5° | 180.0° |
| N36 | C37 | C38 | H15 | 5.5° | 0.0° |
| N5 | C6 | C9 | C10 | 179.7° | 179.2° |
| N5 | C6 | C9 | C32 | 2.2° | 0.8° |
| C6 | N5 | C33 | C32 | 3.1° | 0.8° |
| C6 | N5 | C33 | H21 | 176.9° | 179.2° |
| N5 | C6 | C7 | H23 | 131.8° | 88.3° |
| N5 | C6 | C7 | H52 | 109.7° | 151.5° |
| C6 | C9 | C10 | O11 | 6.9° | 0.0° |
| C9 | C6 | N5 | C33 | 3.4° | 1.0° |
| C6 | C9 | C10 | C32 | 177.6° | 180.0° |
| C6 | C9 | C10 | N12 | 171.9° | 179.9° |
| C6 | C9 | C32 | C33 | 0.6° | 0.3° |
| C6 | C9 | C32 | H22 | 179.4° | 179.7° |
| C9 | C6 | C7 | H23 | 51.6° | 91.1° |
| C9 | C6 | C7 | H52 | 66.9° | 29.1° |
| O20 | C19 | C18 | H39 | 120.8° | 120.0° |
| O20 | C19 | C18 | H40 | 120.8° | 120.1° |
| O20 | C19 | C18 | N17 | 36.8° | 180.0° |
| O20 | C19 | C18 | H37 | 157.8° | 60.0° |
| O20 | C19 | C18 | H38 | 84.3° | 60.0° |
| O20 | C19 | H39 | H40 | 117.4° | 120.0° |
| C19 | O20 | C21 | H41 | 39.1° | 60.0° |
| C19 | O20 | C21 | H42 | 157.7° | 60.0° |
| C21 | O20 | C19 | C18 | 92.8° | 180.0° |
| C21 | O20 | C19 | H39 | 146.3° | 60.0° |
| C21 | O20 | C19 | H40 | 28.0° | 60.0° |
| O20 | C21 | H41 | H42 | 117.9° | 120.0° |
| O20 | C21 | C22 | H43 | 53.9° | 175.0° |
| O20 | C21 | C22 | H44 | 172.5° | 55.0° |
| O11 | C10 | C9 | N12 | 178.8° | 180.0° |
| O11 | C10 | C9 | C32 | 175.5° | 180.0° |
| O11 | C10 | N12 | C13 | 2.3° | 5.9° |
| O11 | C10 | N12 | H26 | 177.7° | 174.2° |
| N5 | C33 | C32 | C9 | 1.3° | 0.3° |
| N5 | C33 | C32 | H21 | 180.0° | 180.0° |
| N5 | C33 | C32 | H22 | 178.6° | 179.7° |
| C56 | O55 | C54 | C37 | 128.0° | 180.0° |
| C56 | O55 | C54 | C53 | 53.6° | 0.0° |
| O55 | C56 | H17 | H18 | 120.0° | 120.0° |
| O55 | C56 | H17 | H19 | 120.0° | 120.0° |
| O55 | C56 | H18 | H19 | 120.0° | 120.0° |
| C19 | C18 | N17 | H37 | 121.0° | 120.0° |
| C19 | C18 | N17 | H38 | 121.1° | 120.0° |
| C19 | C18 | N17 | C14 | 95.6° | 89.7° |
| C19 | C18 | N17 | N28 | 85.0° | 90.0° |
| C19 | C18 | H37 | H38 | 116.7° | 120.0° |
| C18 | C19 | H39 | H40 | 117.4° | 120.0° |
| O55 | C54 | C37 | C53 | 178.4° | 180.0° |
| O55 | C54 | C37 | C38 | 179.1° | 179.7° |
| O55 | C54 | C53 | C40 | 179.4° | 180.0° |
| O55 | C54 | C53 | H16 | 0.6° | 0.0° |
| C54 | O55 | C56 | H17 | 180.0° | 60.0° |
| C54 | O55 | C56 | H18 | 60.0° | 60.0° |
| C54 | O55 | C56 | H19 | 60.0° | 180.0° |
| C54 | C37 | C38 | C39 | 2.8° | 0.3° |
| C37 | C54 | C53 | C40 | 1.1° | 0.0° |
| C54 | C37 | C38 | H15 | 177.2° | 179.7° |
| C37 | C54 | C53 | H16 | 179.0° | 180.0° |
| C54 | C37 | N36 | H20 | 36.3° | 24.8° |
| C38 | C37 | C54 | C53 | 2.6° | 0.3° |
| C37 | C38 | C39 | H15 | 180.0° | 180.0° |
| C37 | C38 | C39 | C40 | 1.6° | 0.0° |
| C37 | C38 | C39 | H14 | 178.4° | 180.0° |
| C38 | C37 | N36 | H20 | 152.2° | 155.5° |
| C10 | C9 | C32 | C33 | 178.6° | 179.7° |
| C9 | C10 | N12 | C13 | 179.0° | 174.1° |
| C10 | C9 | C32 | H22 | 1.4° | 0.3° |
| C9 | C10 | N12 | H26 | 1.0° | 5.8° |
| C32 | C9 | C10 | N12 | 5.7° | 0.0° |
| C9 | C32 | C33 | H22 | 180.0° | 179.9° |
| C9 | C32 | C33 | H21 | 178.7° | 179.6° |
| C10 | N12 | C13 | C14 | 68.0° | 134.0° |
| C10 | N12 | C13 | H26 | 180.0° | 179.9° |
| C10 | N12 | C13 | C29 | 85.4° | 45.8° |
| C14 | C15 | C16 | H32 | 119.9° | 120.0° |
| C14 | C15 | C16 | H33 | 119.9° | 120.0° |
| C15 | C14 | N17 | C18 | 0.0° | 0.2° |
| C15 | C14 | N17 | C13 | 176.5° | 179.7° |
| C15 | C14 | N17 | N28 | 179.4° | 179.9° |
| C15 | C14 | C13 | N12 | 21.2° | 0.1° |
| C15 | C14 | C13 | C29 | 178.3° | 180.0° |
| C14 | C15 | H32 | H33 | 120.1° | 120.0° |
| C14 | C15 | C16 | H34 | 180.0° | 60.0° |
| C14 | C15 | C16 | H35 | 60.0° | 60.0° |
| C14 | C15 | C16 | H36 | 60.0° | 180.0° |
| C16 | C15 | C14 | N17 | 141.5° | 90.0° |
| C16 | C15 | C14 | C13 | 34.2° | 90.4° |
| C16 | C15 | H32 | H33 | 120.1° | 120.0° |
| C15 | C16 | H34 | H35 | 120.0° | 120.0° |
| C15 | C16 | H34 | H36 | 120.0° | 119.9° |
| C15 | C16 | H35 | H36 | 120.0° | 119.9° |
| C54 | C53 | C40 | H16 | 180.0° | 180.0° |
| C54 | C53 | C40 | C39 | 0.3° | 0.3° |
| C54 | C53 | C40 | N41 | 178.4° | 180.0° |
| C18 | N17 | C14 | N28 | 179.4° | 179.7° |
| C18 | N17 | C14 | C13 | 176.5° | 179.9° |
| C18 | N17 | N28 | C29 | 179.7° | 180.0° |
| N17 | C18 | H37 | H38 | 116.7° | 119.9° |
| N17 | C18 | C19 | H39 | 84.1° | 60.0° |
| N17 | C18 | C19 | H40 | 157.6° | 60.0° |
| N17 | C14 | C13 | N12 | 162.3° | 179.8° |
| N17 | C14 | C13 | C29 | 5.2° | 0.4° |
| C14 | N17 | N28 | C29 | 0.8° | 0.3° |
| N17 | C14 | C15 | H32 | 98.6° | 150.0° |
| N17 | C14 | C15 | H33 | 21.5° | 30.0° |
| C14 | N17 | C18 | H37 | 25.4° | 30.3° |
| C14 | N17 | C18 | H38 | 143.3° | 150.3° |
| C13 | C14 | N17 | N28 | 2.9° | 0.4° |
| C14 | C13 | N12 | C29 | 153.4° | 179.8° |
| C14 | C13 | C29 | N28 | 5.8° | 0.2° |
| C14 | C13 | C29 | C30 | 179.0° | 179.8° |
| C14 | C13 | N12 | H26 | 112.0° | 45.8° |
| C13 | C14 | C15 | H32 | 85.8° | 29.6° |
| C13 | C14 | C15 | H33 | 154.1° | 149.6° |
| N17 | N28 | C29 | C13 | 4.1° | 0.0° |
| N17 | N28 | C29 | C30 | 179.3° | 180.0° |
| N28 | N17 | C18 | H37 | 153.9° | 150.0° |
| N28 | N17 | C18 | H38 | 36.0° | 30.0° |
| C38 | C39 | C40 | C53 | 0.1° | 0.3° |
| C38 | C39 | C40 | H14 | 180.0° | 180.0° |
| C38 | C39 | C40 | N41 | 178.0° | 180.0° |
| N12 | C13 | C29 | N28 | 163.1° | 180.0° |
| N12 | C13 | C29 | C30 | 21.7° | 0.1° |
| C13 | C29 | N28 | C30 | 175.3° | 180.0° |
| C13 | C29 | C30 | C31 | 67.3° | 118.8° |
| C29 | C13 | N12 | H26 | 94.6° | 134.4° |
| C13 | C29 | C30 | H27 | 172.9° | 121.2° |
| C13 | C29 | C30 | H28 | 52.5° | 1.1° |
| C53 | C40 | C39 | N41 | 177.9° | 179.7° |
| C53 | C40 | N41 | C52 | 71.6° | 179.7° |
| C53 | C40 | N41 | C42 | 159.1° | 56.3° |
| C53 | C40 | C39 | H14 | 179.9° | 179.7° |
| N28 | C29 | C30 | C31 | 118.3° | 61.1° |
| N28 | C29 | C30 | H27 | 1.5° | 58.8° |
| N28 | C29 | C30 | H28 | 121.8° | 178.9° |
| C31 | C30 | C29 | H27 | 119.8° | 120.0° |
| C31 | C30 | C29 | H28 | 119.8° | 120.0° |
| C31 | C30 | H27 | H28 | 120.5° | 120.0° |
| C30 | C31 | H29 | H30 | 120.0° | 120.0° |
| C30 | C31 | H29 | H31 | 120.0° | 120.0° |
| C30 | C31 | H30 | H31 | 120.0° | 120.0° |
| C29 | C30 | H27 | H28 | 120.5° | 120.0° |
| C29 | C30 | C31 | H29 | 180.0° | 170.0° |
| C29 | C30 | C31 | H30 | 60.0° | 50.0° |
| C29 | C30 | C31 | H31 | 60.0° | 70.0° |
| C39 | C40 | N41 | C52 | 110.5° | 0.0° |
| C39 | C40 | N41 | C42 | 18.9° | 124.0° |
| C40 | C39 | C38 | H15 | 178.4° | 180.0° |
| C39 | C40 | C53 | H16 | 179.7° | 179.7° |
| C40 | N41 | C52 | C42 | 132.4° | 123.9° |
| C40 | N41 | C52 | C51 | 170.2° | 172.7° |
| C40 | N41 | C42 | C43 | 107.0° | 172.7° |
| C40 | N41 | C42 | H8 | 13.5° | 52.8° |
| C40 | N41 | C42 | H9 | 132.5° | 67.3° |
| C40 | N41 | C52 | H12 | 69.9° | 67.2° |
| C40 | N41 | C52 | H13 | 50.2° | 52.8° |
| N41 | C40 | C39 | H14 | 2.0° | 0.0° |
| N41 | C40 | C53 | H16 | 1.6° | 0.0° |
| N41 | C52 | C51 | H12 | 120.0° | 120.0° |
| N41 | C52 | C51 | H13 | 120.0° | 119.9° |
| C52 | N41 | C42 | C43 | 22.6° | 63.4° |
| N41 | C52 | C51 | N44 | 73.2° | 53.9° |
| C52 | N41 | C42 | H8 | 143.2° | 176.7° |
| C52 | N41 | C42 | H9 | 97.8° | 56.6° |
| N41 | C52 | C51 | H10 | 46.7° | 173.6° |
| N41 | C52 | C51 | H11 | 166.8° | 65.9° |
| N41 | C52 | H12 | H13 | 120.1° | 120.0° |
| C42 | N41 | C52 | C51 | 37.8° | 63.4° |
| N41 | C42 | C43 | H8 | 120.5° | 119.9° |
| N41 | C42 | C43 | H9 | 120.5° | 120.0° |
| N41 | C42 | C43 | N44 | 57.2° | 53.9° |
| N41 | C42 | C43 | H6 | 63.4° | 65.9° |
| N41 | C42 | C43 | H7 | 177.9° | 173.6° |
| N41 | C42 | H8 | H9 | 118.5° | 120.1° |
| C42 | N41 | C52 | H12 | 157.8° | 56.6° |
| C42 | N41 | C52 | H13 | 82.2° | 176.7° |
| C52 | C51 | N44 | H10 | 119.9° | 119.7° |
| C52 | C51 | N44 | H11 | 119.9° | 119.9° |
| C52 | C51 | N44 | C43 | 38.1° | 50.9° |
| C52 | C51 | N44 | C45 | 164.3° | 128.8° |
| C52 | C51 | H10 | H11 | 120.2° | 120.6° |
| C51 | C52 | H12 | H13 | 120.1° | 120.0° |
| C42 | C43 | N44 | C51 | 22.7° | 51.0° |
| C42 | C43 | N44 | H6 | 120.6° | 119.8° |
| C42 | C43 | N44 | H7 | 120.6° | 119.9° |
| C42 | C43 | N44 | C45 | 103.9° | 128.8° |
| C42 | C43 | H6 | H7 | 117.9° | 120.6° |
| C43 | C42 | H8 | H9 | 118.5° | 120.1° |
| C51 | N44 | C43 | C45 | 126.6° | 179.7° |
| C51 | N44 | C45 | C47 | 65.2° | 0.3° |
| C51 | N44 | C45 | O46 | 114.7° | 180.0° |
| C51 | N44 | C43 | H6 | 98.0° | 68.8° |
| C51 | N44 | C43 | H7 | 143.3° | 170.8° |
| N44 | C51 | H10 | H11 | 120.1° | 120.4° |
| N44 | C51 | C52 | H12 | 166.8° | 66.1° |
| N44 | C51 | C52 | H13 | 46.7° | 173.8° |
| C43 | N44 | C45 | C47 | 60.1° | 180.0° |
| C43 | N44 | C45 | O46 | 120.0° | 0.3° |
| N44 | C43 | H6 | H7 | 118.0° | 120.3° |
| N44 | C43 | C42 | H8 | 177.7° | 173.8° |
| N44 | C43 | C42 | H9 | 63.2° | 66.1° |
| C43 | N44 | C51 | H10 | 81.9° | 170.6° |
| C43 | N44 | C51 | H11 | 158.0° | 69.0° |
| N44 | C45 | C47 | O46 | 179.9° | 179.7° |
| N44 | C45 | C47 | O48 | 117.8° | 179.7° |
| N44 | C45 | C47 | H1 | 3.4° | 59.7° |
| N44 | C45 | C47 | H2 | 121.0° | 60.3° |
| C45 | N44 | C43 | H6 | 135.4° | 111.4° |
| C45 | N44 | C43 | H7 | 16.7° | 8.9° |
| C45 | N44 | C51 | H10 | 44.4° | 9.1° |
| C45 | N44 | C51 | H11 | 75.7° | 111.3° |
| C45 | C47 | O48 | H1 | 121.2° | 120.0° |
| C45 | C47 | O48 | H2 | 121.2° | 120.0° |
| C45 | C47 | O48 | C49 | 105.0° | 179.9° |
| C45 | C47 | H1 | H2 | 116.3° | 120.0° |
| O46 | C45 | C47 | O48 | 62.3° | 0.0° |
| O46 | C45 | C47 | H1 | 176.6° | 120.0° |
| O46 | C45 | C47 | H2 | 58.9° | 120.0° |
| O48 | C47 | H1 | H2 | 116.3° | 120.0° |
| C47 | O48 | C49 | H3 | 180.0° | 180.0° |
| C47 | O48 | C49 | H4 | 60.0° | 60.1° |
| C47 | O48 | C49 | H5 | 60.0° | 60.0° |
| C49 | O48 | C47 | H1 | 16.2° | 60.1° |
| C49 | O48 | C47 | H2 | 133.8° | 60.0° |
| O48 | C49 | H3 | H4 | 120.0° | 119.9° |
| O48 | C49 | H3 | H5 | 120.0° | 120.1° |
| O48 | C49 | H4 | H5 | 120.0° | 120.1° |
| H3 | C49 | H4 | H5 | 120.0° | 120.1° |
| H6 | C43 | C42 | H8 | 57.1° | 54.1° |
| H6 | C43 | C42 | H9 | 176.1° | 174.2° |
| H7 | C43 | C42 | H8 | 61.6° | 66.4° |
| H7 | C43 | C42 | H9 | 57.4° | 53.7° |
| H10 | C51 | C52 | H12 | 73.3° | 53.6° |
| H10 | C51 | C52 | H13 | 166.6° | 66.4° |
| H11 | C51 | C52 | H12 | 46.9° | 174.1° |
| H11 | C51 | C52 | H13 | 73.2° | 54.0° |
| H14 | C39 | C38 | H15 | 1.6° | 0.0° |
| H17 | C56 | H18 | H19 | 120.0° | 120.0° |
| H21 | C33 | C32 | H22 | 1.3° | 0.3° |
| H23 | C7 | C8 | H24 | 9.9° | 45.2° |
| H23 | C7 | C8 | H53 | 108.4° | 164.3° |
| H24 | C8 | C7 | H52 | 128.3° | 75.0° |
| H27 | C30 | C31 | H29 | 60.1° | 70.0° |
| H27 | C30 | C31 | H30 | 59.9° | 169.9° |
| H27 | C30 | C31 | H31 | 179.8° | 50.0° |
| H28 | C30 | C31 | H29 | 60.2° | 50.0° |
| H28 | C30 | C31 | H30 | 179.8° | 70.0° |
| H28 | C30 | C31 | H31 | 59.9° | 170.0° |
| H29 | C31 | H30 | H31 | 120.0° | 120.0° |
| H32 | C15 | C16 | H34 | 60.1° | 180.0° |
| H32 | C15 | C16 | H35 | 179.9° | 60.0° |
| H32 | C15 | C16 | H36 | 59.9° | 60.0° |
| H33 | C15 | C16 | H34 | 60.0° | 59.9° |
| H33 | C15 | C16 | H35 | 60.0° | 180.0° |
| H33 | C15 | C16 | H36 | 180.0° | 60.0° |
| H34 | C16 | H35 | H36 | 120.0° | 120.0° |
| H37 | C18 | C19 | H39 | 37.0° | NaN° |
| H37 | C18 | C19 | H40 | 81.4° | 60.0° |
| H38 | C18 | C19 | H39 | 154.9° | 60.0° |
| H38 | C18 | C19 | H40 | 36.5° | 180.0° |
| H41 | C21 | C22 | H43 | 66.8° | 65.1° |
| H41 | C21 | C22 | H44 | 51.8° | 175.0° |
| H42 | C21 | C22 | H43 | 174.6° | 54.9° |
| H42 | C21 | C22 | H44 | 66.8° | 65.0° |
| H45 | C24 | C25 | H47 | 111.8° | 64.9° |
| H45 | C24 | C25 | H48 | 130.4° | 175.0° |
| H46 | C24 | C25 | H47 | 6.8° | 55.0° |
| H46 | C24 | C25 | H48 | 111.0° | 65.0° |
| H49 | C27 | H50 | H51 | 120.0° | 120.0° |
| H52 | C7 | C8 | H53 | 10.1° | 44.1° |
