2OJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O86 | C85 | doub | 1.21Å | 1.22Å | |
| C87 | C85 | sing | 1.51Å | 1.50Å | |
| C85 | O47 | sing | 1.34Å | 1.46Å | |
| O47 | C46 | sing | 1.45Å | 1.43Å | |
| O96 | C94 | doub | 1.21Å | 1.22Å | |
| C37 | O38 | sing | 1.43Å | 1.45Å | |
| C37 | C46 | sing | 1.53Å | 1.54Å | |
| C37 | O36 | sing | 1.43Å | 1.44Å | |
| C28 | C26 | sing | 1.53Å | 1.52Å | |
| C94 | C95 | sing | 1.51Å | 1.50Å | |
| C94 | O41 | sing | 1.34Å | 1.45Å | |
| O38 | C39 | sing | 1.43Å | 1.45Å | |
| C46 | C44 | sing | 1.53Å | 1.53Å | |
| C35 | O36 | sing | 1.43Å | 1.43Å | |
| C35 | C34 | sing | 1.53Å | 1.52Å | |
| O90 | C88 | doub | 1.21Å | 1.22Å | |
| C29 | N25 | sing | 1.47Å | 1.48Å | |
| C29 | C30 | sing | 1.53Å | 1.53Å | |
| C44 | O45 | sing | 1.45Å | 1.43Å | |
| C44 | C42 | sing | 1.53Å | 1.52Å | |
| C88 | C89 | sing | 1.51Å | 1.50Å | |
| C88 | O45 | sing | 1.34Å | 1.46Å | |
| O41 | C40 | sing | 1.45Å | 1.42Å | |
| C39 | C40 | sing | 1.53Å | 1.52Å | |
| C39 | C42 | sing | 1.53Å | 1.52Å | |
| C26 | N25 | sing | 1.47Å | 1.48Å | |
| C26 | C27 | sing | 1.53Å | 1.52Å | |
| N25 | C24 | sing | 1.47Å | 1.48Å | |
| C34 | C33 | sing | 1.53Å | 1.53Å | |
| CL1 | C2 | sing | 1.74Å | 1.84Å | |
| C30 | C22 | sing | 1.53Å | 1.52Å | |
| C33 | O32 | sing | 1.43Å | 1.43Å | |
| C42 | O42 | sing | 1.45Å | 1.43Å | |
| C4 | C2 | doub | 1.34Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| O32 | C18 | sing | 1.36Å | 1.37Å | |
| C2 | S3 | sing | 1.76Å | 1.72Å | Aromatic |
| C24 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | C21 | sing | 1.51Å | 1.51Å | |
| O42 | C91 | sing | 1.34Å | 1.46Å | |
| C5 | C6 | doub | 1.36Å | 1.35Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| S3 | C6 | sing | 1.76Å | 1.72Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | N20 | sing | 1.35Å | 1.33Å | |
| C21 | O31 | doub | 1.21Å | 1.22Å | |
| C92 | C91 | sing | 1.51Å | 1.50Å | |
| C6 | C7 | sing | 1.47Å | 1.49Å | |
| N20 | C19 | sing | 1.40Å | 1.33Å | |
| C91 | O93 | doub | 1.21Å | 1.22Å | |
| C19 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C7 | doub | 1.37Å | 1.33Å | Aromatic |
| C10 | C11 | sing | 1.41Å | 1.35Å | Aromatic |
| C7 | O8 | sing | 1.35Å | 1.26Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | O13 | sing | 1.36Å | 1.37Å | |
| O13 | C12 | sing | 1.43Å | 1.43Å | |
| O8 | N9 | sing | 1.21Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C11 | N9 | doub | 1.30Å | 1.37Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| N20 | H9 | sing | 0.97Å | 1.00Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C26 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.09Å | 1.10Å | |
| C27 | H18 | sing | 1.09Å | 1.10Å | |
| C27 | H19 | sing | 1.09Å | 1.10Å | |
| C28 | H20 | sing | 1.09Å | 1.10Å | |
| C28 | H21 | sing | 1.09Å | 1.10Å | |
| C28 | H22 | sing | 1.09Å | 1.10Å | |
| C29 | H23 | sing | 1.09Å | 1.10Å | |
| C29 | H24 | sing | 1.09Å | 1.10Å | |
| C30 | H25 | sing | 1.09Å | 1.10Å | |
| C30 | H26 | sing | 1.09Å | 1.10Å | |
| C33 | H27 | sing | 1.09Å | 1.10Å | |
| C33 | H28 | sing | 1.09Å | 1.10Å | |
| C34 | H29 | sing | 1.09Å | 1.10Å | |
| C34 | H30 | sing | 1.09Å | 1.10Å | |
| C35 | H31 | sing | 1.09Å | 1.10Å | |
| C35 | H32 | sing | 1.09Å | 1.10Å | |
| C37 | H33 | sing | 1.09Å | 1.10Å | |
| C46 | H34 | sing | 1.09Å | 1.10Å | |
| C87 | H35 | sing | 1.09Å | 1.10Å | |
| C87 | H36 | sing | 1.09Å | 1.10Å | |
| C87 | H37 | sing | 1.09Å | 1.10Å | |
| C44 | H38 | sing | 1.09Å | 1.10Å | |
| C89 | H39 | sing | 1.09Å | 1.10Å | |
| C89 | H40 | sing | 1.09Å | 1.10Å | |
| C89 | H41 | sing | 1.09Å | 1.10Å | |
| C42 | H42 | sing | 1.09Å | 1.10Å | |
| C92 | H43 | sing | 1.09Å | 1.10Å | |
| C92 | H44 | sing | 1.09Å | 1.10Å | |
| C92 | H45 | sing | 1.09Å | 1.10Å | |
| C39 | H46 | sing | 1.09Å | 1.10Å | |
| C40 | H47 | sing | 1.09Å | 1.10Å | |
| C40 | H48 | sing | 1.09Å | 1.10Å | |
| C95 | H49 | sing | 1.09Å | 1.10Å | |
| C95 | H50 | sing | 1.09Å | 1.10Å | |
| C95 | H51 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O86 | C85 | C87 | 121.6° | 120.0° |
| O86 | C85 | O47 | 119.1° | 120.0° |
| C87 | C85 | O47 | 119.3° | 120.0° |
| C85 | C87 | H35 | 109.5° | 109.5° |
| C85 | C87 | H36 | 109.5° | 109.4° |
| C85 | C87 | H37 | 109.5° | 109.4° |
| C85 | O47 | C46 | 116.7° | 117.0° |
| O47 | C46 | C37 | 111.4° | 109.5° |
| O47 | C46 | C44 | 107.5° | 109.5° |
| O47 | C46 | H34 | 111.0° | 109.6° |
| O96 | C94 | C95 | 123.4° | 120.0° |
| O96 | C94 | O41 | 118.1° | 120.0° |
| O38 | C37 | C46 | 112.9° | 109.4° |
| O38 | C37 | O36 | 109.4° | 109.5° |
| C37 | O38 | C39 | 118.7° | 114.1° |
| O38 | C37 | H33 | 107.7° | 109.5° |
| C46 | C37 | O36 | 112.4° | 109.5° |
| C37 | C46 | C44 | 107.9° | 109.2° |
| C46 | C37 | H33 | 106.5° | 109.5° |
| C37 | C46 | H34 | 109.4° | 109.5° |
| C37 | O36 | C35 | 113.9° | 114.0° |
| O36 | C37 | H33 | 107.7° | 109.5° |
| C28 | C26 | N25 | 108.9° | 109.5° |
| C28 | C26 | C27 | 108.8° | 109.5° |
| C28 | C26 | H16 | 109.3° | 109.5° |
| C26 | C28 | H20 | 109.5° | 109.5° |
| C26 | C28 | H21 | 109.5° | 109.5° |
| C26 | C28 | H22 | 109.5° | 109.5° |
| C95 | C94 | O41 | 118.5° | 120.0° |
| C94 | C95 | H49 | 109.5° | 109.5° |
| C94 | C95 | H50 | 109.5° | 109.5° |
| C94 | C95 | H51 | 109.5° | 109.5° |
| C94 | O41 | C40 | 120.0° | 117.0° |
| O38 | C39 | C40 | 110.5° | 109.5° |
| O38 | C39 | C42 | 109.5° | 109.4° |
| O38 | C39 | H46 | 107.7° | 109.5° |
| C46 | C44 | O45 | 116.9° | 109.6° |
| C46 | C44 | C42 | 105.4° | 109.1° |
| C44 | C46 | H34 | 109.6° | 109.5° |
| C46 | C44 | H38 | 105.7° | 109.6° |
| O36 | C35 | C34 | 108.1° | 109.5° |
| O36 | C35 | H31 | 109.8° | 109.5° |
| O36 | C35 | H32 | 109.8° | 109.5° |
| C35 | C34 | C33 | 114.7° | 109.4° |
| C35 | C34 | H29 | 108.1° | 109.4° |
| C35 | C34 | H30 | 108.1° | 109.5° |
| C34 | C35 | H31 | 109.8° | 109.5° |
| C34 | C35 | H32 | 109.8° | 109.4° |
| O90 | C88 | C89 | 120.7° | 120.0° |
| O90 | C88 | O45 | 117.9° | 120.0° |
| N25 | C29 | C30 | 112.5° | 109.5° |
| C29 | N25 | C26 | 111.4° | 111.0° |
| C29 | N25 | C24 | 112.9° | 111.2° |
| N25 | C29 | H23 | 108.7° | 109.5° |
| N25 | C29 | H24 | 108.7° | 109.5° |
| C29 | C30 | C22 | 107.9° | 109.3° |
| C30 | C29 | H23 | 108.7° | 109.4° |
| C30 | C29 | H24 | 108.7° | 109.5° |
| C29 | C30 | H25 | 109.9° | 109.5° |
| C29 | C30 | H26 | 109.9° | 109.5° |
| O45 | C44 | C42 | 115.2° | 109.6° |
| C44 | O45 | C88 | 109.0° | 117.1° |
| O45 | C44 | H38 | 106.8° | 109.5° |
| C44 | C42 | C39 | 96.5° | 109.1° |
| C44 | C42 | O42 | 115.9° | 109.5° |
| C42 | C44 | H38 | 105.8° | 109.6° |
| C44 | C42 | H42 | 109.0° | 109.5° |
| C89 | C88 | O45 | 121.4° | 120.0° |
| C88 | C89 | H39 | 109.5° | 109.5° |
| C88 | C89 | H40 | 109.5° | 109.5° |
| C88 | C89 | H41 | 109.5° | 109.5° |
| O41 | C40 | C39 | 107.4° | 109.5° |
| O41 | C40 | H47 | 110.0° | 109.5° |
| O41 | C40 | H48 | 110.0° | 109.5° |
| C40 | C39 | C42 | 115.1° | 109.5° |
| C40 | C39 | H46 | 106.8° | 109.5° |
| C39 | C40 | H47 | 110.0° | 109.5° |
| C39 | C40 | H48 | 110.0° | 109.5° |
| C39 | C42 | O42 | 115.3° | 109.5° |
| C39 | C42 | H42 | 109.0° | 109.6° |
| C42 | C39 | H46 | 106.9° | 109.5° |
| N25 | C26 | C27 | 110.6° | 109.5° |
| C26 | N25 | C24 | 112.7° | 111.0° |
| N25 | C26 | H16 | 109.9° | 109.5° |
| C27 | C26 | H16 | 109.3° | 109.5° |
| C26 | C27 | H17 | 109.5° | 109.5° |
| C26 | C27 | H18 | 109.4° | 109.5° |
| C26 | C27 | H19 | 109.5° | 109.5° |
| N25 | C24 | C23 | 112.7° | 109.5° |
| N25 | C24 | H13 | 108.6° | 109.5° |
| N25 | C24 | H14 | 108.6° | 109.4° |
| C34 | C33 | O32 | 106.8° | 109.4° |
| C34 | C33 | H27 | 110.1° | 109.5° |
| C34 | C33 | H28 | 110.1° | 109.5° |
| C33 | C34 | H29 | 108.2° | 109.5° |
| C33 | C34 | H30 | 108.2° | 109.5° |
| CL1 | C2 | C4 | 125.8° | 125.0° |
| CL1 | C2 | S3 | 119.8° | 125.0° |
| C30 | C22 | C23 | 109.4° | 109.2° |
| C30 | C22 | C21 | 114.2° | 109.5° |
| C30 | C22 | H10 | 107.9° | 109.6° |
| C22 | C30 | H25 | 109.9° | 109.5° |
| C22 | C30 | H26 | 109.9° | 109.6° |
| C33 | O32 | C18 | 123.4° | 117.0° |
| O32 | C33 | H27 | 110.1° | 109.4° |
| O32 | C33 | H28 | 110.1° | 109.5° |
| C42 | O42 | C91 | 110.0° | 117.0° |
| O42 | C42 | H42 | 110.3° | 109.6° |
| C2 | C4 | C5 | 111.8° | 115.1° |
| C4 | C2 | S3 | 114.5° | 110.0° |
| C2 | C4 | H1 | 124.1° | 122.4° |
| C4 | C5 | C6 | 112.1° | 114.5° |
| C5 | C4 | H1 | 124.1° | 122.5° |
| C4 | C5 | H2 | 123.9° | 122.7° |
| O32 | C18 | C17 | 121.3° | 120.0° |
| O32 | C18 | C19 | 119.7° | 120.1° |
| C2 | S3 | C6 | 87.4° | 91.1° |
| C24 | C23 | C22 | 114.3° | 109.3° |
| C24 | C23 | H11 | 108.2° | 109.5° |
| C24 | C23 | H12 | 108.2° | 109.5° |
| C23 | C24 | H13 | 108.7° | 109.5° |
| C23 | C24 | H14 | 108.6° | 109.5° |
| C23 | C22 | C21 | 109.2° | 109.5° |
| C23 | C22 | H10 | 107.8° | 109.5° |
| C22 | C23 | H11 | 108.3° | 109.5° |
| C22 | C23 | H12 | 108.3° | 109.5° |
| C22 | C21 | N20 | 117.2° | 120.0° |
| C22 | C21 | O31 | 120.4° | 120.0° |
| C21 | C22 | H10 | 108.1° | 109.5° |
| O42 | C91 | C92 | 119.6° | 120.0° |
| O42 | C91 | O93 | 118.8° | 120.0° |
| C5 | C6 | S3 | 114.2° | 109.4° |
| C5 | C6 | C7 | 127.5° | 125.3° |
| C6 | C5 | H2 | 123.9° | 122.8° |
| C17 | C18 | C19 | 119.0° | 119.9° |
| C18 | C17 | C16 | 120.4° | 120.1° |
| C18 | C17 | H8 | 119.8° | 119.9° |
| C18 | C19 | N20 | 124.1° | 120.0° |
| C18 | C19 | C14 | 120.6° | 119.8° |
| S3 | C6 | C7 | 118.3° | 125.3° |
| C17 | C16 | C15 | 120.2° | 120.2° |
| C17 | C16 | H7 | 119.9° | 119.9° |
| C16 | C17 | H8 | 119.8° | 119.9° |
| N20 | C21 | O31 | 121.7° | 120.0° |
| C21 | N20 | C19 | 122.7° | 120.0° |
| C21 | N20 | H9 | 118.7° | 120.0° |
| C92 | C91 | O93 | 121.7° | 120.0° |
| C91 | C92 | H43 | 109.5° | 109.4° |
| C91 | C92 | H44 | 109.4° | 109.5° |
| C91 | C92 | H45 | 109.5° | 109.5° |
| C6 | C7 | C10 | 124.4° | 127.0° |
| C6 | C7 | O8 | 122.6° | 127.0° |
| N20 | C19 | C14 | 115.3° | 120.2° |
| C19 | N20 | H9 | 118.7° | 120.0° |
| C19 | C14 | C15 | 120.8° | 119.9° |
| C19 | C14 | O13 | 117.7° | 120.0° |
| C16 | C15 | C14 | 119.0° | 120.1° |
| C16 | C15 | H6 | 120.5° | 120.0° |
| C15 | C16 | H7 | 119.9° | 119.9° |
| C7 | C10 | C11 | 105.6° | 103.9° |
| C10 | C7 | O8 | 112.7° | 106.0° |
| C7 | C10 | H3 | 127.1° | 128.0° |
| C10 | C11 | C12 | 124.6° | 126.7° |
| C10 | C11 | N9 | 109.0° | 106.6° |
| C11 | C10 | H3 | 127.2° | 128.1° |
| C7 | O8 | N9 | 108.0° | 111.4° |
| C15 | C14 | O13 | 121.5° | 120.1° |
| C14 | C15 | H6 | 120.5° | 119.9° |
| C14 | O13 | C12 | 122.0° | 117.0° |
| O13 | C12 | C11 | 107.8° | 109.4° |
| O13 | C12 | H4 | 109.9° | 109.5° |
| O13 | C12 | H5 | 109.9° | 109.4° |
| O8 | N9 | C11 | 104.5° | 112.0° |
| C12 | C11 | N9 | 126.4° | 126.7° |
| C11 | C12 | H4 | 109.9° | 109.5° |
| C11 | C12 | H5 | 109.9° | 109.5° |
| H4 | C12 | H5 | 109.4° | 109.5° |
| H11 | C23 | H12 | 109.4° | 109.5° |
| H13 | C24 | H14 | 109.5° | 109.5° |
| H17 | C27 | H18 | 109.5° | 109.5° |
| H17 | C27 | H19 | 109.5° | 109.5° |
| H18 | C27 | H19 | 109.5° | 109.5° |
| H20 | C28 | H21 | 109.5° | 109.5° |
| H20 | C28 | H22 | 109.4° | 109.5° |
| H21 | C28 | H22 | 109.5° | 109.5° |
| H23 | C29 | H24 | 109.5° | 109.4° |
| H25 | C30 | H26 | 109.5° | 109.5° |
| H27 | C33 | H28 | 109.5° | 109.5° |
| H29 | C34 | H30 | 109.5° | 109.5° |
| H31 | C35 | H32 | 109.5° | 109.4° |
| H35 | C87 | H36 | 109.4° | 109.5° |
| H35 | C87 | H37 | 109.5° | 109.5° |
| H36 | C87 | H37 | 109.5° | 109.5° |
| H39 | C89 | H40 | 109.5° | 109.4° |
| H39 | C89 | H41 | 109.5° | 109.4° |
| H40 | C89 | H41 | 109.5° | 109.5° |
| H43 | C92 | H44 | 109.5° | 109.5° |
| H43 | C92 | H45 | 109.4° | 109.4° |
| H44 | C92 | H45 | 109.5° | 109.5° |
| H47 | C40 | H48 | 109.5° | 109.4° |
| H49 | C95 | H50 | 109.5° | 109.5° |
| H49 | C95 | H51 | 109.4° | 109.5° |
| H50 | C95 | H51 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O86 | C85 | C87 | O47 | 177.6° | 180.0° |
| O86 | C85 | O47 | C46 | 83.9° | 0.0° |
| O86 | C85 | C87 | H35 | 0.0° | 120.0° |
| O86 | C85 | C87 | H36 | 120.0° | 0.1° |
| O86 | C85 | C87 | H37 | 120.0° | 120.0° |
| C87 | C85 | O47 | C46 | 98.4° | 180.0° |
| C85 | C87 | H35 | H36 | 120.0° | 120.0° |
| C85 | C87 | H35 | H37 | 120.0° | 120.0° |
| C85 | C87 | H36 | H37 | 120.0° | 119.9° |
| C85 | O47 | C46 | C37 | 58.4° | 90.0° |
| C85 | O47 | C46 | C44 | 176.5° | 150.3° |
| C85 | O47 | C46 | H34 | 63.8° | 30.1° |
| O47 | C85 | C87 | H35 | 177.6° | 60.0° |
| O47 | C85 | C87 | H36 | 62.4° | 180.0° |
| O47 | C85 | C87 | H37 | 57.6° | 60.0° |
| O47 | C46 | C37 | O38 | 98.7° | 177.5° |
| O47 | C46 | C37 | C44 | 117.8° | 119.9° |
| O47 | C46 | C37 | H34 | 123.1° | 120.2° |
| O47 | C46 | C37 | O36 | 137.0° | 62.5° |
| O47 | C46 | C44 | H34 | 120.7° | 120.2° |
| O47 | C46 | C44 | O45 | 65.7° | 63.2° |
| O47 | C46 | C44 | C42 | 164.8° | 176.9° |
| O47 | C46 | C37 | H33 | 19.2° | 57.5° |
| O47 | C46 | C44 | H38 | 53.0° | 56.9° |
| O96 | C94 | C95 | O41 | 179.4° | 180.0° |
| O96 | C94 | O41 | C40 | 154.6° | 0.0° |
| O96 | C94 | C95 | H49 | 0.0° | 180.0° |
| O96 | C94 | C95 | H50 | 120.0° | 60.0° |
| O96 | C94 | C95 | H51 | 120.0° | 60.0° |
| O38 | C37 | C46 | O36 | 124.3° | 120.0° |
| O38 | C37 | C46 | H33 | 117.9° | 120.0° |
| O38 | C37 | O36 | H33 | 116.8° | 120.0° |
| O38 | C37 | C46 | C44 | 19.1° | 57.6° |
| O38 | C37 | O36 | C35 | 56.5° | 65.0° |
| C37 | O38 | C39 | C40 | 127.2° | 178.9° |
| C37 | O38 | C39 | C42 | 0.6° | 61.2° |
| O38 | C37 | C46 | H34 | 138.2° | 62.3° |
| C37 | O38 | C39 | H46 | 116.5° | 58.8° |
| C46 | C37 | O36 | H33 | 117.0° | 120.0° |
| C46 | C37 | O38 | C39 | 44.6° | 61.2° |
| C37 | C46 | C44 | H34 | 119.0° | 119.9° |
| C46 | C37 | O36 | C35 | 177.2° | 175.1° |
| C37 | C46 | C44 | O45 | 174.0° | 176.9° |
| C37 | C46 | C44 | C42 | 44.5° | 57.0° |
| C37 | C46 | C44 | H38 | 67.4° | 63.0° |
| O36 | C37 | O38 | C39 | 81.3° | 178.8° |
| O36 | C37 | C46 | C44 | 105.2° | 177.6° |
| C37 | O36 | C35 | C34 | 130.4° | 180.0° |
| C37 | O36 | C35 | H31 | 109.8° | 60.0° |
| C37 | O36 | C35 | H32 | 10.6° | 60.1° |
| O36 | C37 | C46 | H34 | 13.9° | 57.7° |
| C28 | C26 | N25 | C29 | 62.5° | 175.8° |
| C28 | C26 | N25 | C27 | 119.5° | 120.0° |
| C28 | C26 | N25 | H16 | 119.7° | 120.0° |
| C28 | C26 | C27 | H16 | 119.3° | 120.0° |
| C28 | C26 | N25 | C24 | 169.3° | 60.0° |
| C28 | C26 | C27 | H17 | 180.0° | 60.0° |
| C28 | C26 | C27 | H18 | 60.0° | 180.0° |
| C28 | C26 | C27 | H19 | 60.0° | 60.0° |
| C26 | C28 | H20 | H21 | 120.0° | 120.0° |
| C26 | C28 | H20 | H22 | 120.0° | 120.0° |
| C26 | C28 | H21 | H22 | 120.0° | 120.0° |
| C95 | C94 | O41 | C40 | 26.0° | 180.0° |
| C94 | C95 | H49 | H50 | 120.0° | 120.0° |
| C94 | C95 | H49 | H51 | 120.0° | 120.0° |
| C94 | C95 | H50 | H51 | 120.0° | 120.0° |
| C94 | O41 | C40 | C39 | 83.0° | 180.0° |
| C94 | O41 | C40 | H47 | 157.4° | 60.0° |
| C94 | O41 | C40 | H48 | 36.7° | 60.0° |
| O41 | C94 | C95 | H49 | 179.4° | 0.0° |
| O41 | C94 | C95 | H50 | 60.6° | 120.0° |
| O41 | C94 | C95 | H51 | 59.4° | 120.0° |
| O38 | C39 | C42 | C44 | 61.2° | 57.6° |
| O38 | C39 | C40 | O41 | 6.4° | 65.1° |
| O38 | C39 | C40 | C42 | 124.6° | 119.9° |
| O38 | C39 | C40 | H46 | 116.9° | 120.0° |
| O38 | C39 | C42 | H46 | 116.4° | 120.0° |
| O38 | C39 | C42 | O42 | 176.1° | 177.5° |
| C39 | O38 | C37 | H33 | 161.9° | 58.8° |
| O38 | C39 | C42 | H42 | 51.5° | 62.3° |
| O38 | C39 | C40 | H47 | 113.2° | 175.0° |
| O38 | C39 | C40 | H48 | 126.1° | 55.0° |
| C46 | C44 | O45 | C42 | 124.7° | 119.6° |
| C46 | C44 | O45 | H38 | 118.1° | 120.2° |
| C46 | C44 | C42 | H38 | 111.7° | 119.9° |
| C46 | C44 | O45 | C88 | 127.4° | 90.0° |
| C46 | C44 | C42 | C39 | 86.5° | 57.0° |
| C46 | C44 | C42 | O42 | 151.2° | 176.9° |
| C44 | C46 | C37 | H33 | 137.0° | 62.4° |
| C46 | C44 | C42 | H42 | 26.1° | 63.0° |
| O36 | C35 | C34 | H31 | 119.8° | 120.1° |
| O36 | C35 | C34 | H32 | 119.8° | 120.0° |
| O36 | C35 | C34 | C33 | 137.0° | 180.0° |
| O36 | C35 | C34 | H29 | 102.3° | 60.0° |
| O36 | C35 | C34 | H30 | 16.2° | 60.1° |
| O36 | C35 | H31 | H32 | 120.6° | 120.1° |
| C35 | O36 | C37 | H33 | 60.2° | 55.1° |
| C35 | C34 | C33 | H29 | 120.7° | 120.0° |
| C35 | C34 | C33 | H30 | 120.7° | 120.0° |
| C35 | C34 | C33 | O32 | 151.1° | 180.0° |
| C35 | C34 | C33 | H27 | 89.3° | 60.0° |
| C35 | C34 | C33 | H28 | 31.6° | 60.0° |
| C35 | C34 | H29 | H30 | 117.6° | 120.0° |
| C34 | C35 | H31 | H32 | 120.6° | 119.9° |
| O90 | C88 | O45 | C44 | 124.5° | 0.1° |
| O90 | C88 | C89 | O45 | 179.8° | 179.9° |
| O90 | C88 | C89 | H39 | 0.0° | 180.0° |
| O90 | C88 | C89 | H40 | 120.0° | 59.9° |
| O90 | C88 | C89 | H41 | 120.0° | 60.1° |
| N25 | C29 | C30 | H23 | 120.4° | 120.0° |
| N25 | C29 | C30 | H24 | 120.4° | 120.0° |
| C29 | N25 | C26 | C24 | 128.2° | 124.2° |
| C29 | N25 | C26 | C27 | 178.0° | 55.8° |
| N25 | C29 | C30 | C22 | 64.0° | 59.2° |
| C29 | N25 | C24 | C23 | 43.2° | 61.7° |
| C29 | N25 | C24 | H13 | 163.6° | 178.2° |
| C29 | N25 | C24 | H14 | 77.3° | 58.3° |
| C29 | N25 | C26 | H16 | 57.2° | 64.2° |
| N25 | C29 | H23 | H24 | 118.7° | 120.0° |
| N25 | C29 | C30 | H25 | 55.8° | 179.1° |
| N25 | C29 | C30 | H26 | 176.3° | 60.8° |
| C30 | C29 | N25 | C26 | 140.4° | 174.2° |
| C30 | C29 | N25 | C24 | 12.3° | 61.7° |
| C29 | C30 | C22 | H25 | 119.7° | 119.9° |
| C29 | C30 | C22 | H26 | 119.7° | 120.0° |
| C29 | C30 | C22 | C23 | 55.9° | 57.7° |
| C29 | C30 | C22 | C21 | 178.6° | 177.6° |
| C29 | C30 | C22 | H10 | 61.1° | 62.3° |
| C30 | C29 | H23 | H24 | 118.6° | 120.0° |
| C29 | C30 | H25 | H26 | 120.7° | 120.1° |
| O45 | C44 | C42 | H38 | 117.8° | 120.2° |
| C44 | O45 | C88 | C89 | 55.4° | 180.0° |
| O45 | C44 | C42 | C39 | 143.0° | 176.9° |
| O45 | C44 | C42 | O42 | 20.8° | 63.2° |
| O45 | C44 | C46 | H34 | 55.0° | 57.0° |
| O45 | C44 | C42 | H42 | 104.3° | 56.9° |
| C42 | C44 | O45 | C88 | 107.9° | 150.4° |
| C44 | C42 | C39 | C40 | 173.7° | 177.5° |
| C44 | C42 | C39 | O42 | 122.7° | 119.9° |
| C44 | C42 | C39 | H42 | 112.7° | 119.9° |
| C44 | C42 | O42 | H42 | 124.5° | 120.1° |
| C44 | C42 | O42 | C91 | 127.5° | 150.0° |
| C42 | C44 | C46 | H34 | 74.5° | 62.9° |
| C44 | C42 | C39 | H46 | 55.2° | 62.4° |
| C88 | C89 | H39 | H40 | 120.0° | 120.0° |
| C88 | C89 | H39 | H41 | 120.0° | 120.0° |
| C88 | C89 | H40 | H41 | 120.0° | 120.0° |
| C88 | O45 | C44 | H38 | 9.4° | 30.2° |
| O45 | C88 | C89 | H39 | 179.9° | 0.0° |
| O45 | C88 | C89 | H40 | 60.1° | 120.0° |
| O45 | C88 | C89 | H41 | 59.8° | 120.0° |
| O41 | C40 | C39 | H47 | 119.7° | 120.0° |
| O41 | C40 | C39 | H48 | 119.7° | 120.1° |
| O41 | C40 | C39 | C42 | 131.1° | 175.0° |
| O41 | C40 | C39 | H46 | 110.5° | 55.0° |
| O41 | C40 | H47 | H48 | 120.9° | 120.0° |
| C40 | C39 | C42 | H46 | 118.5° | 120.1° |
| C40 | C39 | C42 | O42 | 51.0° | 62.5° |
| C40 | C39 | C42 | H42 | 73.7° | 57.7° |
| C39 | C40 | H47 | H48 | 121.0° | 120.0° |
| C39 | C42 | O42 | H42 | 123.9° | 120.2° |
| C39 | C42 | O42 | C91 | 120.9° | 90.3° |
| C39 | C42 | C44 | H38 | 25.2° | 63.0° |
| C42 | C39 | C40 | H47 | 11.4° | 55.0° |
| C42 | C39 | C40 | H48 | 109.3° | 64.9° |
| N25 | C26 | C27 | H16 | 121.1° | 120.0° |
| C26 | N25 | C24 | C23 | 84.2° | 174.2° |
| C26 | N25 | C24 | H13 | 36.3° | 54.1° |
| C26 | N25 | C24 | H14 | 155.3° | 65.8° |
| N25 | C26 | C27 | H17 | 60.4° | 180.0° |
| N25 | C26 | C27 | H18 | 179.5° | 60.0° |
| N25 | C26 | C27 | H19 | 59.6° | 60.0° |
| N25 | C26 | C28 | H20 | 180.0° | 60.0° |
| N25 | C26 | C28 | H21 | 60.0° | 180.0° |
| N25 | C26 | C28 | H22 | 60.0° | 60.0° |
| C26 | N25 | C29 | H23 | 99.2° | 54.2° |
| C26 | N25 | C29 | H24 | 19.9° | 65.8° |
| C27 | C26 | N25 | C24 | 49.8° | 180.0° |
| C26 | C27 | H17 | H18 | 120.0° | 120.0° |
| C26 | C27 | H17 | H19 | 120.0° | 120.0° |
| C26 | C27 | H18 | H19 | 120.0° | 120.0° |
| C27 | C26 | C28 | H20 | 59.4° | 180.0° |
| C27 | C26 | C28 | H21 | 179.4° | 60.0° |
| C27 | C26 | C28 | H22 | 60.6° | 60.0° |
| N25 | C24 | C23 | H13 | 120.5° | 120.0° |
| N25 | C24 | C23 | H14 | 120.5° | 120.0° |
| N25 | C24 | C23 | C22 | 49.6° | 59.1° |
| N25 | C24 | C23 | H11 | 71.1° | 60.7° |
| N25 | C24 | C23 | H12 | 170.4° | 179.1° |
| N25 | C24 | H13 | H14 | 118.5° | 119.9° |
| C24 | N25 | C26 | H16 | 71.0° | 60.0° |
| C24 | N25 | C29 | H23 | 132.7° | 178.3° |
| C24 | N25 | C29 | H24 | 108.1° | 58.3° |
| C34 | C33 | O32 | H27 | 119.6° | 120.0° |
| C34 | C33 | O32 | H28 | 119.6° | 120.0° |
| C34 | C33 | O32 | C18 | 134.8° | 180.0° |
| C34 | C33 | H27 | H28 | 121.2° | 120.0° |
| C33 | C34 | H29 | H30 | 117.6° | 120.0° |
| C33 | C34 | C35 | H31 | 17.2° | 60.0° |
| C33 | C34 | C35 | H32 | 103.3° | 60.0° |
| CL1 | C2 | C4 | S3 | 179.5° | 179.8° |
| CL1 | C2 | C4 | C5 | 179.8° | 179.9° |
| CL1 | C2 | S3 | C6 | 179.8° | 180.0° |
| CL1 | C2 | C4 | H1 | 0.2° | 0.1° |
| C30 | C22 | C23 | C24 | 1.8° | 57.6° |
| C30 | C22 | C23 | C21 | 125.7° | 119.9° |
| C30 | C22 | C23 | H10 | 117.1° | 120.0° |
| C30 | C22 | C21 | H10 | 120.1° | 120.2° |
| C30 | C22 | C21 | N20 | 95.7° | 92.5° |
| C30 | C22 | C21 | O31 | 93.8° | 87.5° |
| C30 | C22 | C23 | H11 | 122.6° | 62.3° |
| C30 | C22 | C23 | H12 | 118.9° | 177.6° |
| C22 | C30 | C29 | H23 | 175.6° | 179.2° |
| C22 | C30 | C29 | H24 | 56.5° | 60.8° |
| C22 | C30 | H25 | H26 | 120.7° | 120.2° |
| C33 | O32 | C18 | C17 | 0.8° | 0.0° |
| C33 | O32 | C18 | C19 | 179.5° | 179.7° |
| O32 | C33 | H27 | H28 | 121.2° | 120.0° |
| O32 | C33 | C34 | H29 | 30.4° | 60.0° |
| O32 | C33 | C34 | H30 | 88.1° | 60.0° |
| C42 | O42 | C91 | C92 | 31.5° | 180.0° |
| C42 | O42 | C91 | O93 | 149.1° | 0.0° |
| O42 | C42 | C44 | H38 | 97.0° | 56.9° |
| O42 | C42 | C39 | H46 | 67.5° | 57.5° |
| C2 | C4 | C5 | H1 | 180.0° | 179.9° |
| C2 | C4 | C5 | C6 | 0.2° | 0.0° |
| C4 | C2 | S3 | C6 | 0.2° | 0.2° |
| C2 | C4 | C5 | H2 | 179.8° | 180.0° |
| C5 | C4 | C2 | S3 | 0.3° | 0.2° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | S3 | 0.0° | 0.2° |
| C4 | C5 | C6 | C7 | 179.2° | 179.9° |
| O32 | C18 | C17 | C19 | 179.7° | 179.7° |
| O32 | C18 | C17 | C16 | 179.8° | 179.9° |
| O32 | C18 | C19 | N20 | 0.7° | 0.3° |
| O32 | C18 | C19 | C14 | 179.6° | 179.7° |
| O32 | C18 | C17 | H8 | 0.2° | 0.0° |
| C18 | O32 | C33 | H27 | 15.2° | 60.0° |
| C18 | O32 | C33 | H28 | 105.6° | 60.0° |
| C2 | S3 | C6 | C5 | 0.1° | 0.2° |
| C2 | S3 | C6 | C7 | 179.4° | 179.9° |
| S3 | C2 | C4 | H1 | 179.7° | 179.7° |
| C24 | C23 | C22 | H11 | 120.7° | 119.9° |
| C24 | C23 | C22 | H12 | 120.7° | 120.0° |
| C24 | C23 | C22 | C21 | 127.5° | 177.6° |
| C24 | C23 | C22 | H10 | 115.3° | 62.4° |
| C24 | C23 | H11 | H12 | 117.8° | 120.1° |
| C23 | C24 | H13 | H14 | 118.5° | 120.0° |
| C23 | C22 | C21 | H10 | 117.0° | 120.1° |
| C23 | C22 | C21 | N20 | 141.5° | 147.8° |
| C23 | C22 | C21 | O31 | 29.1° | 32.2° |
| C22 | C23 | H11 | H12 | 117.8° | 120.1° |
| C22 | C23 | C24 | H13 | 170.1° | 179.2° |
| C22 | C23 | C24 | H14 | 70.8° | 60.8° |
| C23 | C22 | C30 | H25 | 63.8° | 177.5° |
| C23 | C22 | C30 | H26 | 175.6° | 62.3° |
| C22 | C21 | N20 | O31 | 170.4° | 180.0° |
| C22 | C21 | N20 | C19 | 144.6° | 176.7° |
| C22 | C21 | N20 | H9 | 35.4° | 3.4° |
| C21 | C22 | C23 | H11 | 111.7° | 57.6° |
| C21 | C22 | C23 | H12 | 6.8° | 62.4° |
| C21 | C22 | C30 | H25 | 58.9° | 62.5° |
| C21 | C22 | C30 | H26 | 61.6° | 57.6° |
| O42 | C91 | C92 | O93 | 179.4° | 180.0° |
| C91 | O42 | C42 | H42 | 3.0° | 29.9° |
| O42 | C91 | C92 | H43 | 179.4° | 0.0° |
| O42 | C91 | C92 | H44 | 59.4° | 120.0° |
| O42 | C91 | C92 | H45 | 60.6° | 120.0° |
| C5 | C6 | S3 | C7 | 179.2° | 179.7° |
| C5 | C6 | C7 | C10 | 27.8° | 180.0° |
| C5 | C6 | C7 | O8 | 157.7° | 0.4° |
| C6 | C5 | C4 | H1 | 179.8° | 179.9° |
| C18 | C17 | C16 | H8 | 180.0° | 179.9° |
| C17 | C18 | C19 | N20 | 179.0° | 180.0° |
| C17 | C18 | C19 | C14 | 0.1° | 0.6° |
| C18 | C17 | C16 | C15 | 0.2° | 0.1° |
| C18 | C17 | C16 | H7 | 179.7° | 180.0° |
| C19 | C18 | C17 | C16 | 0.1° | 0.4° |
| C18 | C19 | N20 | C21 | 47.6° | 36.1° |
| C18 | C19 | N20 | C14 | 178.9° | 179.4° |
| C18 | C19 | C14 | C15 | 0.1° | 0.5° |
| C18 | C19 | C14 | O13 | 179.9° | 179.7° |
| C19 | C18 | C17 | H8 | 179.9° | 179.7° |
| C18 | C19 | N20 | H9 | 132.4° | 143.9° |
| S3 | C6 | C7 | C10 | 151.3° | 0.4° |
| S3 | C6 | C7 | O8 | 23.2° | 179.9° |
| S3 | C6 | C5 | H2 | 180.0° | 179.8° |
| C17 | C16 | C15 | H7 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 0.2° | 0.0° |
| C17 | C16 | C15 | H6 | 179.8° | 180.0° |
| C21 | N20 | C19 | H9 | 180.0° | 180.0° |
| C21 | N20 | C19 | C14 | 131.3° | 144.5° |
| N20 | C21 | C22 | H10 | 24.4° | 27.7° |
| O31 | C21 | N20 | C19 | 45.0° | 3.3° |
| O31 | C21 | N20 | H9 | 135.1° | 176.7° |
| O31 | C21 | C22 | H10 | 146.1° | 152.3° |
| C91 | C92 | H43 | H44 | 120.0° | 120.0° |
| C91 | C92 | H43 | H45 | 120.0° | 120.0° |
| C91 | C92 | H44 | H45 | 120.0° | 120.0° |
| C6 | C7 | C10 | O8 | 174.9° | 179.7° |
| C6 | C7 | C10 | C11 | 178.0° | 179.9° |
| C6 | C7 | O8 | N9 | 177.9° | 180.0° |
| C7 | C6 | C5 | H2 | 0.8° | 0.1° |
| C6 | C7 | C10 | H3 | 2.0° | 0.0° |
| N20 | C19 | C14 | C15 | 179.1° | 180.0° |
| N20 | C19 | C14 | O13 | 0.9° | 0.2° |
| O93 | C91 | C92 | H43 | 0.0° | 180.0° |
| O93 | C91 | C92 | H44 | 120.0° | 60.0° |
| O93 | C91 | C92 | H45 | 120.0° | 60.0° |
| C19 | C14 | C15 | C16 | 0.0° | 0.2° |
| C19 | C14 | C15 | O13 | 180.0° | 179.8° |
| C19 | C14 | O13 | C12 | 151.9° | 175.2° |
| C19 | C14 | C15 | H6 | 180.0° | 179.8° |
| C14 | C19 | N20 | H9 | 48.7° | 35.5° |
| C16 | C15 | C14 | H6 | 180.0° | 180.0° |
| C16 | C15 | C14 | O13 | 180.0° | 180.0° |
| C15 | C16 | C17 | H8 | 179.8° | 180.0° |
| C7 | C10 | C11 | H3 | 180.0° | 179.9° |
| C10 | C7 | O8 | N9 | 2.8° | 0.3° |
| C7 | C10 | C11 | C12 | 179.1° | 180.0° |
| C7 | C10 | C11 | N9 | 2.1° | 0.4° |
| C11 | C10 | C7 | O8 | 3.1° | 0.4° |
| C10 | C11 | C12 | O13 | 80.1° | 5.6° |
| C10 | C11 | N9 | O8 | 0.5° | 0.2° |
| C10 | C11 | C12 | N9 | 178.6° | 179.5° |
| C10 | C11 | C12 | H4 | 160.2° | 114.4° |
| C10 | C11 | C12 | H5 | 39.6° | 125.5° |
| C7 | O8 | N9 | C11 | 1.3° | 0.0° |
| O8 | C7 | C10 | H3 | 176.9° | 179.6° |
| C15 | C14 | O13 | C12 | 28.1° | 5.0° |
| C14 | C15 | C16 | H7 | 179.8° | 179.9° |
| C14 | O13 | C12 | C11 | 127.9° | 173.9° |
| C14 | O13 | C12 | H4 | 112.4° | 53.9° |
| C14 | O13 | C12 | H5 | 8.1° | 66.1° |
| O13 | C14 | C15 | H6 | 0.0° | 0.0° |
| O13 | C12 | C11 | H4 | 119.7° | 120.0° |
| O13 | C12 | C11 | H5 | 119.7° | 119.9° |
| O13 | C12 | C11 | N9 | 98.5° | 173.9° |
| O13 | C12 | H4 | H5 | 120.8° | 120.0° |
| O8 | N9 | C11 | C12 | 179.3° | 179.8° |
| C12 | C11 | C10 | H3 | 0.9° | 0.1° |
| C11 | C12 | H4 | H5 | 120.8° | 120.1° |
| N9 | C11 | C10 | H3 | 177.9° | 179.6° |
| N9 | C11 | C12 | H4 | 21.2° | 66.1° |
| N9 | C11 | C12 | H5 | 141.7° | 54.0° |
| H1 | C4 | C5 | H2 | 0.2° | 0.1° |
| H6 | C15 | C16 | H7 | 0.2° | 0.1° |
| H7 | C16 | C17 | H8 | 0.2° | 0.1° |
| H10 | C22 | C23 | H11 | 5.5° | 177.7° |
| H10 | C22 | C23 | H12 | 124.0° | 57.6° |
| H10 | C22 | C30 | H25 | 179.1° | 57.6° |
| H10 | C22 | C30 | H26 | 58.6° | 177.8° |
| H11 | C23 | C24 | H13 | 49.3° | 59.3° |
| H11 | C23 | C24 | H14 | 168.4° | 179.3° |
| H12 | C23 | C24 | H13 | 69.2° | 60.8° |
| H12 | C23 | C24 | H14 | 49.9° | 59.2° |
| H16 | C26 | C27 | H17 | 60.7° | 60.0° |
| H16 | C26 | C27 | H18 | 59.3° | 60.0° |
| H16 | C26 | C27 | H19 | 179.3° | 180.0° |
| H16 | C26 | C28 | H20 | 60.0° | 60.0° |
| H16 | C26 | C28 | H21 | 60.0° | 60.0° |
| H16 | C26 | C28 | H22 | 180.0° | 180.0° |
| H17 | C27 | H18 | H19 | 120.0° | 120.0° |
| H20 | C28 | H21 | H22 | 120.0° | 120.0° |
| H23 | C29 | C30 | H25 | 64.7° | 60.9° |
| H23 | C29 | C30 | H26 | 55.8° | 59.2° |
| H24 | C29 | C30 | H25 | 176.2° | 59.1° |
| H24 | C29 | C30 | H26 | 63.3° | 179.2° |
| H27 | C33 | C34 | H29 | 150.0° | 180.0° |
| H27 | C33 | C34 | H30 | 31.5° | 59.9° |
| H28 | C33 | C34 | H29 | 89.2° | 59.9° |
| H28 | C33 | C34 | H30 | 152.3° | 180.0° |
| H29 | C34 | C35 | H31 | 138.0° | 180.0° |
| H29 | C34 | C35 | H32 | 17.5° | 60.0° |
| H30 | C34 | C35 | H31 | 103.5° | 60.0° |
| H30 | C34 | C35 | H32 | 136.0° | 179.9° |
| H33 | C37 | C46 | H34 | 103.9° | 177.7° |
| H34 | C46 | C44 | H38 | 173.6° | 177.1° |
| H35 | C87 | H36 | H37 | 120.0° | 120.0° |
| H38 | C44 | C42 | H42 | 137.9° | 177.1° |
| H39 | C89 | H40 | H41 | 120.0° | 119.9° |
| H42 | C42 | C39 | H46 | 167.9° | 177.7° |
| H43 | C92 | H44 | H45 | 120.0° | 120.0° |
| H46 | C39 | C40 | H47 | 129.9° | 65.0° |
| H46 | C39 | C40 | H48 | 9.2° | 175.0° |
| H49 | C95 | H50 | H51 | 120.0° | 120.0° |
