A1ISB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C49 | C47 | sing | 1.51Å | 1.53Å | |
| C49 | O50 | sing | 1.43Å | 1.40Å | |
| N46 | C47 | sing | 1.34Å | 1.32Å | Aromatic |
| N46 | N45 | doub | 1.29Å | 1.36Å | Aromatic |
| C47 | C48 | doub | 1.35Å | 1.39Å | Aromatic |
| C51 | O50 | sing | 1.43Å | 1.40Å | |
| C51 | C52 | sing | 1.53Å | 1.54Å | |
| C60 | C61 | doub | 1.39Å | 1.40Å | Aromatic |
| C60 | C59 | sing | 1.38Å | 1.44Å | Aromatic |
| C61 | C62 | sing | 1.38Å | 1.40Å | Aromatic |
| N45 | N44 | sing | 1.29Å | 1.37Å | Aromatic |
| O72 | C65 | doub | 1.22Å | 1.41Å | |
| C52 | O53 | sing | 1.43Å | 1.41Å | |
| C48 | N44 | sing | 1.35Å | 1.32Å | Aromatic |
| C59 | C65 | sing | 1.48Å | 1.44Å | |
| C59 | C58 | doub | 1.41Å | 1.38Å | Aromatic |
| C62 | C57 | doub | 1.40Å | 1.40Å | Aromatic |
| C65 | N64 | sing | 1.35Å | 1.35Å | |
| N44 | C43 | sing | 1.46Å | 1.46Å | |
| O53 | C54 | sing | 1.43Å | 1.41Å | |
| C58 | C57 | sing | 1.39Å | 1.42Å | Aromatic |
| C58 | C63 | sing | 1.47Å | 1.45Å | |
| C57 | N56 | sing | 1.39Å | 1.45Å | |
| C54 | C55 | sing | 1.53Å | 1.54Å | |
| N64 | C66 | sing | 1.46Å | 1.51Å | |
| N64 | C63 | sing | 1.35Å | 1.34Å | |
| C42 | C43 | sing | 1.53Å | 1.54Å | |
| C42 | C39 | sing | 1.51Å | 1.53Å | |
| C66 | C67 | sing | 1.51Å | 1.53Å | |
| C66 | C71 | sing | 1.53Å | 1.49Å | |
| C63 | O73 | doub | 1.22Å | 1.40Å | |
| O74 | C67 | doub | 1.21Å | 1.38Å | |
| N56 | C55 | sing | 1.47Å | 1.47Å | |
| C67 | N68 | sing | 1.34Å | 1.50Å | |
| C39 | C38 | doub | 1.38Å | 1.40Å | Aromatic |
| C39 | C40 | sing | 1.38Å | 1.40Å | Aromatic |
| C71 | C70 | sing | 1.53Å | 1.49Å | |
| C77 | O76 | sing | 1.43Å | 1.41Å | |
| C38 | C37 | sing | 1.38Å | 1.39Å | Aromatic |
| O76 | C13 | sing | 1.43Å | 1.57Å | |
| C70 | C69 | sing | 1.51Å | 1.53Å | |
| C40 | C41 | doub | 1.38Å | 1.39Å | Aromatic |
| N68 | C69 | sing | 1.34Å | 1.49Å | |
| C12 | C11 | doub | 1.33Å | 1.35Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C07 | C08 | sing | 1.51Å | 1.54Å | |
| C07 | C01 | sing | 1.51Å | 1.59Å | |
| C10 | C11 | sing | 1.47Å | 1.46Å | |
| C10 | C08 | doub | 1.33Å | 1.35Å | |
| C69 | O75 | doub | 1.21Å | 1.40Å | |
| C37 | C35 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C08 | C09 | sing | 1.51Å | 1.53Å | |
| C41 | C35 | sing | 1.40Å | 1.40Å | Aromatic |
| C35 | C33 | sing | 1.48Å | 1.54Å | |
| C01 | C06 | doub | 1.38Å | 1.41Å | Aromatic |
| C01 | C02 | sing | 1.38Å | 1.40Å | Aromatic |
| O34 | C14 | sing | 1.43Å | 1.42Å | |
| C14 | N19 | sing | 1.46Å | 1.42Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| N19 | C18 | sing | 1.34Å | 1.38Å | |
| C06 | C05 | sing | 1.39Å | 1.41Å | Aromatic |
| C02 | C03 | doub | 1.39Å | 1.42Å | Aromatic |
| C33 | O36 | doub | 1.21Å | 1.19Å | |
| C33 | O31 | sing | 1.35Å | 1.42Å | |
| C15 | C16 | sing | 1.53Å | 1.48Å | |
| C18 | O20 | doub | 1.22Å | 1.51Å | |
| C18 | O17 | sing | 1.33Å | 1.31Å | |
| C05 | N26 | sing | 1.41Å | 1.49Å | |
| C05 | C04 | doub | 1.39Å | 1.40Å | Aromatic |
| C28 | N26 | sing | 1.47Å | 1.48Å | |
| C03 | C04 | sing | 1.39Å | 1.41Å | Aromatic |
| C03 | O80 | sing | 1.36Å | 1.41Å | |
| C81 | O80 | sing | 1.43Å | 1.41Å | |
| O31 | C24 | sing | 1.45Å | 1.38Å | |
| N26 | C27 | sing | 1.36Å | 1.49Å | |
| C04 | CL32 | sing | 1.74Å | 1.76Å | |
| O17 | C16 | sing | 1.45Å | 1.57Å | |
| C16 | C21 | sing | 1.53Å | 1.56Å | |
| C79 | C23 | sing | 1.53Å | 1.56Å | |
| C24 | C23 | sing | 1.53Å | 1.57Å | |
| C24 | C29 | sing | 1.53Å | 1.53Å | |
| C27 | O30 | doub | 1.21Å | 1.19Å | |
| C27 | C29 | sing | 1.51Å | 1.56Å | |
| C23 | C22 | sing | 1.53Å | 1.46Å | |
| C23 | O25 | sing | 1.43Å | 1.45Å | |
| C21 | C22 | sing | 1.53Å | 1.55Å | |
| C21 | C78 | sing | 1.53Å | 1.54Å | |
| C22 | O25 | sing | 1.43Å | 1.45Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H283 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H093 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C37 | H371 | sing | 1.08Å | 1.08Å | |
| C38 | H381 | sing | 1.08Å | 1.08Å | |
| C40 | H401 | sing | 1.08Å | 1.08Å | |
| C41 | H411 | sing | 1.08Å | 1.08Å | |
| C42 | H422 | sing | 1.09Å | 1.10Å | |
| C42 | H421 | sing | 1.09Å | 1.10Å | |
| C43 | H431 | sing | 1.09Å | 1.10Å | |
| C43 | H432 | sing | 1.09Å | 1.10Å | |
| C48 | H481 | sing | 1.08Å | 1.08Å | |
| C49 | H492 | sing | 1.09Å | 1.10Å | |
| C49 | H491 | sing | 1.09Å | 1.10Å | |
| C51 | H512 | sing | 1.09Å | 1.10Å | |
| C51 | H511 | sing | 1.09Å | 1.10Å | |
| C52 | H522 | sing | 1.09Å | 1.10Å | |
| C52 | H521 | sing | 1.09Å | 1.10Å | |
| C54 | H541 | sing | 1.09Å | 1.10Å | |
| C54 | H542 | sing | 1.09Å | 1.10Å | |
| C55 | H552 | sing | 1.09Å | 1.10Å | |
| C55 | H551 | sing | 1.09Å | 1.10Å | |
| C60 | H601 | sing | 1.08Å | 1.08Å | |
| C61 | H611 | sing | 1.08Å | 1.08Å | |
| C62 | H621 | sing | 1.08Å | 1.08Å | |
| C66 | H661 | sing | 1.09Å | 1.10Å | |
| C70 | H702 | sing | 1.09Å | 1.10Å | |
| C70 | H701 | sing | 1.09Å | 1.10Å | |
| C71 | H711 | sing | 1.09Å | 1.10Å | |
| C71 | H712 | sing | 1.09Å | 1.10Å | |
| C77 | H773 | sing | 1.09Å | 1.10Å | |
| C77 | H772 | sing | 1.09Å | 1.10Å | |
| C77 | H771 | sing | 1.09Å | 1.10Å | |
| C78 | H782 | sing | 1.09Å | 1.10Å | |
| C78 | H781 | sing | 1.09Å | 1.10Å | |
| C78 | H783 | sing | 1.09Å | 1.10Å | |
| C79 | H792 | sing | 1.09Å | 1.10Å | |
| C79 | H793 | sing | 1.09Å | 1.10Å | |
| C79 | H791 | sing | 1.09Å | 1.10Å | |
| C81 | H811 | sing | 1.09Å | 1.10Å | |
| C81 | H812 | sing | 1.09Å | 1.10Å | |
| C81 | H813 | sing | 1.09Å | 1.10Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å | |
| N56 | H561 | sing | 0.97Å | 1.00Å | |
| N68 | H681 | sing | 0.97Å | 1.00Å | |
| O34 | H341 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C47 | C49 | O50 | 108.6° | 109.5° |
| C49 | C47 | N46 | 125.8° | 126.7° |
| C49 | C47 | C48 | 126.2° | 126.7° |
| C47 | C49 | H492 | 109.7° | 109.5° |
| C47 | C49 | H491 | 109.7° | 109.5° |
| C49 | O50 | C51 | 115.1° | 114.0° |
| O50 | C49 | H492 | 109.7° | 109.5° |
| O50 | C49 | H491 | 109.7° | 109.5° |
| C47 | N46 | N45 | 108.3° | 108.9° |
| N46 | C47 | C48 | 108.0° | 106.5° |
| N46 | N45 | N44 | 107.4° | 110.2° |
| C47 | C48 | N44 | 107.8° | 106.2° |
| C47 | C48 | H481 | 126.1° | 126.9° |
| O50 | C51 | C52 | 107.9° | 109.5° |
| O50 | C51 | H512 | 109.9° | 109.5° |
| O50 | C51 | H511 | 109.9° | 109.5° |
| C51 | C52 | O53 | 108.1° | 109.4° |
| C52 | C51 | H512 | 109.9° | 109.4° |
| C52 | C51 | H511 | 109.9° | 109.5° |
| C51 | C52 | H522 | 109.8° | 109.5° |
| C51 | C52 | H521 | 109.8° | 109.5° |
| C61 | C60 | C59 | 117.9° | 120.0° |
| C60 | C61 | C62 | 120.4° | 120.6° |
| C61 | C60 | H601 | 121.0° | 120.0° |
| C60 | C61 | H611 | 119.8° | 119.7° |
| C60 | C59 | C65 | 131.3° | 134.3° |
| C60 | C59 | C58 | 121.9° | 119.9° |
| C59 | C60 | H601 | 121.1° | 120.0° |
| C61 | C62 | C57 | 121.0° | 120.4° |
| C62 | C61 | H611 | 119.8° | 119.7° |
| C61 | C62 | H621 | 119.5° | 119.8° |
| N45 | N44 | C48 | 108.4° | 108.3° |
| N45 | N44 | C43 | 125.9° | 125.9° |
| O72 | C65 | C59 | 125.4° | 125.8° |
| O72 | C65 | N64 | 125.6° | 125.7° |
| C52 | O53 | C54 | 116.3° | 114.0° |
| O53 | C52 | H522 | 109.8° | 109.5° |
| O53 | C52 | H521 | 109.8° | 109.5° |
| C48 | N44 | C43 | 125.7° | 125.9° |
| N44 | C48 | H481 | 126.1° | 126.9° |
| C65 | C59 | C58 | 106.8° | 105.8° |
| C59 | C65 | N64 | 108.9° | 108.5° |
| C59 | C58 | C57 | 119.2° | 119.7° |
| C59 | C58 | C63 | 105.9° | 106.0° |
| C62 | C57 | C58 | 119.7° | 119.5° |
| C62 | C57 | N56 | 119.9° | 120.3° |
| C57 | C62 | H621 | 119.5° | 119.8° |
| C65 | N64 | C66 | 125.2° | 124.5° |
| C65 | N64 | C63 | 109.0° | 111.0° |
| N44 | C43 | C42 | 108.7° | 109.5° |
| N44 | C43 | H431 | 109.7° | 109.4° |
| N44 | C43 | H432 | 109.7° | 109.5° |
| O53 | C54 | C55 | 108.3° | 109.5° |
| O53 | C54 | H541 | 109.8° | 109.5° |
| O53 | C54 | H542 | 109.8° | 109.5° |
| C57 | C58 | C63 | 134.9° | 134.3° |
| C58 | C57 | N56 | 120.4° | 120.2° |
| C58 | C63 | N64 | 109.4° | 108.7° |
| C58 | C63 | O73 | 124.7° | 125.7° |
| C57 | N56 | C55 | 120.3° | 120.0° |
| C57 | N56 | H561 | 106.7° | 120.0° |
| C54 | C55 | N56 | 111.3° | 109.5° |
| C55 | C54 | H541 | 109.8° | 109.4° |
| C55 | C54 | H542 | 109.8° | 109.5° |
| C54 | C55 | H552 | 109.0° | 109.5° |
| C54 | C55 | H551 | 109.0° | 109.5° |
| C66 | N64 | C63 | 125.8° | 124.5° |
| N64 | C66 | C67 | 109.5° | 109.5° |
| N64 | C66 | C71 | 107.4° | 109.5° |
| N64 | C66 | H661 | 108.4° | 109.6° |
| N64 | C63 | O73 | 125.9° | 125.6° |
| C43 | C42 | C39 | 113.6° | 109.5° |
| C43 | C42 | H422 | 108.4° | 109.5° |
| C43 | C42 | H421 | 108.4° | 109.5° |
| C42 | C43 | H431 | 109.7° | 109.5° |
| C42 | C43 | H432 | 109.7° | 109.5° |
| C42 | C39 | C38 | 119.9° | 119.9° |
| C42 | C39 | C40 | 120.1° | 119.8° |
| C39 | C42 | H422 | 108.4° | 109.5° |
| C39 | C42 | H421 | 108.4° | 109.5° |
| C67 | C66 | C71 | 114.5° | 109.1° |
| C66 | C67 | O74 | 122.1° | 119.3° |
| C66 | C67 | N68 | 117.9° | 121.3° |
| C67 | C66 | H661 | 108.2° | 109.5° |
| C66 | C71 | C70 | 112.0° | 108.5° |
| C71 | C66 | H661 | 108.7° | 109.5° |
| C66 | C71 | H711 | 108.8° | 109.6° |
| C66 | C71 | H712 | 108.8° | 109.6° |
| O74 | C67 | N68 | 120.0° | 119.4° |
| N56 | C55 | H552 | 109.0° | 109.5° |
| N56 | C55 | H551 | 109.0° | 109.4° |
| C55 | N56 | H561 | 106.7° | 120.0° |
| C67 | N68 | C69 | 117.2° | 122.6° |
| C67 | N68 | H681 | 121.4° | 118.7° |
| C38 | C39 | C40 | 120.0° | 120.3° |
| C39 | C38 | C37 | 120.1° | 120.2° |
| C39 | C38 | H381 | 119.9° | 120.0° |
| C39 | C40 | C41 | 120.0° | 120.2° |
| C39 | C40 | H401 | 120.0° | 119.9° |
| C71 | C70 | C69 | 111.5° | 109.2° |
| C71 | C70 | H702 | 109.0° | 109.5° |
| C71 | C70 | H701 | 109.0° | 109.6° |
| C70 | C71 | H711 | 108.8° | 109.6° |
| C70 | C71 | H712 | 108.8° | 109.6° |
| C77 | O76 | C13 | 113.0° | 114.0° |
| O76 | C77 | H773 | 109.5° | 109.5° |
| O76 | C77 | H772 | 109.5° | 109.5° |
| O76 | C77 | H771 | 109.5° | 109.5° |
| C38 | C37 | C35 | 120.0° | 119.8° |
| C38 | C37 | H371 | 120.0° | 120.1° |
| C37 | C38 | H381 | 120.0° | 119.9° |
| O76 | C13 | C12 | 109.1° | 109.6° |
| O76 | C13 | C14 | 109.6° | 109.5° |
| O76 | C13 | H131 | 108.7° | 109.6° |
| C70 | C69 | N68 | 121.9° | 121.3° |
| C70 | C69 | O75 | 119.1° | 119.3° |
| C69 | C70 | H702 | 109.0° | 109.6° |
| C69 | C70 | H701 | 109.0° | 109.5° |
| C40 | C41 | C35 | 120.3° | 119.9° |
| C41 | C40 | H401 | 120.0° | 119.9° |
| C40 | C41 | H411 | 119.8° | 120.1° |
| N68 | C69 | O75 | 119.1° | 119.4° |
| C69 | N68 | H681 | 121.4° | 118.7° |
| C11 | C12 | C13 | 118.9° | 120.7° |
| C12 | C11 | C10 | 121.0° | 119.7° |
| C12 | C11 | H111 | 119.5° | 120.7° |
| C11 | C12 | H121 | 120.5° | 119.8° |
| C12 | C13 | C14 | 110.6° | 109.0° |
| C12 | C13 | H131 | 109.4° | 109.6° |
| C13 | C12 | H121 | 120.5° | 119.5° |
| C08 | C07 | C01 | 110.6° | 109.2° |
| C07 | C08 | C10 | 120.3° | 120.3° |
| C07 | C08 | C09 | 118.2° | 120.0° |
| C08 | C07 | H072 | 109.2° | 109.5° |
| C08 | C07 | H071 | 109.2° | 109.5° |
| C07 | C01 | C06 | 119.3° | 119.8° |
| C07 | C01 | C02 | 120.6° | 120.0° |
| C01 | C07 | H072 | 109.2° | 109.5° |
| C01 | C07 | H071 | 109.2° | 109.5° |
| C11 | C10 | C08 | 121.0° | 119.5° |
| C11 | C10 | H101 | 119.5° | 120.2° |
| C10 | C11 | H111 | 119.5° | 119.6° |
| C10 | C08 | C09 | 121.5° | 119.6° |
| C08 | C10 | H101 | 119.5° | 120.3° |
| C37 | C35 | C41 | 119.7° | 119.7° |
| C37 | C35 | C33 | 120.7° | 120.1° |
| C35 | C37 | H371 | 120.0° | 120.1° |
| C13 | C14 | O34 | 108.3° | 109.4° |
| C13 | C14 | N19 | 108.3° | 110.3° |
| C13 | C14 | C15 | 109.2° | 109.7° |
| C14 | C13 | H131 | 109.5° | 109.5° |
| C08 | C09 | H091 | 109.5° | 109.5° |
| C08 | C09 | H092 | 109.5° | 109.5° |
| C08 | C09 | H093 | 109.5° | 109.5° |
| C41 | C35 | C33 | 119.6° | 120.2° |
| C35 | C41 | H411 | 119.8° | 120.0° |
| C35 | C33 | O36 | 120.3° | 120.0° |
| C35 | C33 | O31 | 118.6° | 120.0° |
| C06 | C01 | C02 | 120.2° | 120.2° |
| C01 | C06 | C05 | 120.1° | 120.0° |
| C01 | C06 | H061 | 119.9° | 120.0° |
| C01 | C02 | C03 | 119.8° | 120.1° |
| C01 | C02 | H021 | 120.1° | 120.0° |
| O34 | C14 | N19 | 108.2° | 108.7° |
| O34 | C14 | C15 | 108.1° | 109.6° |
| C14 | O34 | H341 | 109.5° | 114.0° |
| N19 | C14 | C15 | 114.5° | 109.2° |
| C14 | N19 | C18 | 122.8° | 120.7° |
| C14 | N19 | H191 | 118.6° | 119.6° |
| C14 | C15 | C16 | 113.4° | 108.9° |
| C14 | C15 | H152 | 108.5° | 109.6° |
| C14 | C15 | H151 | 108.5° | 109.6° |
| N19 | C18 | O20 | 118.8° | 117.9° |
| N19 | C18 | O17 | 122.2° | 124.2° |
| C18 | N19 | H191 | 118.6° | 119.7° |
| C06 | C05 | N26 | 119.9° | 120.3° |
| C06 | C05 | C04 | 119.8° | 120.0° |
| C05 | C06 | H061 | 119.9° | 120.0° |
| C02 | C03 | C04 | 120.1° | 120.0° |
| C02 | C03 | O80 | 120.1° | 120.0° |
| C03 | C02 | H021 | 120.1° | 120.0° |
| O36 | C33 | O31 | 121.1° | 120.0° |
| C33 | O31 | C24 | 114.8° | 117.0° |
| C15 | C16 | O17 | 106.1° | 110.0° |
| C15 | C16 | C21 | 110.6° | 109.3° |
| C16 | C15 | H152 | 108.5° | 109.6° |
| C16 | C15 | H151 | 108.5° | 109.6° |
| C15 | C16 | H161 | 110.5° | 109.1° |
| O20 | C18 | O17 | 119.1° | 117.9° |
| C18 | O17 | C16 | 113.4° | 120.2° |
| N26 | C05 | C04 | 120.3° | 119.7° |
| C05 | N26 | C28 | 119.6° | 121.6° |
| C05 | N26 | C27 | 121.0° | 116.8° |
| C05 | C04 | C03 | 120.1° | 119.8° |
| C05 | C04 | CL32 | 119.9° | 120.1° |
| C28 | N26 | C27 | 119.5° | 121.6° |
| N26 | C28 | H281 | 109.5° | 109.5° |
| N26 | C28 | H283 | 109.5° | 109.4° |
| N26 | C28 | H282 | 109.5° | 109.5° |
| C04 | C03 | O80 | 119.8° | 120.0° |
| C03 | C04 | CL32 | 120.0° | 120.1° |
| C03 | O80 | C81 | 114.5° | 117.0° |
| O80 | C81 | H811 | 109.5° | 109.5° |
| O80 | C81 | H812 | 109.5° | 109.5° |
| O80 | C81 | H813 | 109.5° | 109.4° |
| O31 | C24 | C23 | 109.0° | 109.5° |
| O31 | C24 | C29 | 109.5° | 109.5° |
| O31 | C24 | H241 | 110.8° | 109.4° |
| N26 | C27 | O30 | 119.4° | 120.5° |
| N26 | C27 | C29 | 121.5° | 119.0° |
| O17 | C16 | C21 | 110.8° | 109.3° |
| O17 | C16 | H161 | 109.3° | 109.4° |
| C16 | C21 | C22 | 110.8° | 109.7° |
| C16 | C21 | C78 | 109.4° | 109.4° |
| C16 | C21 | H211 | 110.1° | 109.4° |
| C21 | C16 | H161 | 109.5° | 109.6° |
| C79 | C23 | C24 | 109.1° | 115.9° |
| C79 | C23 | C22 | 114.3° | 117.5° |
| C79 | C23 | O25 | 109.3° | 117.6° |
| C23 | C79 | H792 | 109.5° | 109.5° |
| C23 | C79 | H793 | 109.4° | 109.5° |
| C23 | C79 | H791 | 109.4° | 109.5° |
| C23 | C24 | C29 | 110.8° | 109.5° |
| C24 | C23 | C22 | 127.1° | 117.4° |
| C24 | C23 | O25 | 129.3° | 118.1° |
| C23 | C24 | H241 | 108.1° | 109.5° |
| C24 | C29 | C27 | 111.1° | 109.8° |
| C29 | C24 | H241 | 108.6° | 109.5° |
| C24 | C29 | H291 | 109.1° | 109.4° |
| C24 | C29 | H292 | 109.0° | 109.4° |
| O30 | C27 | C29 | 119.1° | 120.5° |
| C27 | C29 | H291 | 109.0° | 109.4° |
| C27 | C29 | H292 | 109.0° | 109.4° |
| C22 | C23 | O25 | 59.9° | 57.7° |
| C23 | C22 | C21 | 124.0° | 117.1° |
| C23 | C22 | O25 | 59.8° | 57.5° |
| C23 | C22 | H221 | 116.6° | 117.2° |
| C23 | O25 | C22 | 60.3° | 64.8° |
| C22 | C21 | C78 | 105.8° | 109.4° |
| C21 | C22 | O25 | 112.2° | 117.9° |
| C22 | C21 | H211 | 110.2° | 109.4° |
| C21 | C22 | H221 | 115.0° | 116.4° |
| C78 | C21 | H211 | 110.3° | 109.4° |
| C21 | C78 | H782 | 109.5° | 109.5° |
| C21 | C78 | H781 | 109.5° | 109.4° |
| C21 | C78 | H783 | 109.5° | 109.5° |
| O25 | C22 | H221 | 116.8° | 117.9° |
| H152 | C15 | H151 | 109.5° | 109.6° |
| H281 | C28 | H283 | 109.4° | 109.4° |
| H281 | C28 | H282 | 109.5° | 109.5° |
| H283 | C28 | H282 | 109.5° | 109.5° |
| H072 | C07 | H071 | 109.5° | 109.6° |
| H091 | C09 | H092 | 109.4° | 109.4° |
| H091 | C09 | H093 | 109.5° | 109.5° |
| H092 | C09 | H093 | 109.5° | 109.5° |
| H291 | C29 | H292 | 109.5° | 109.4° |
| H422 | C42 | H421 | 109.5° | 109.5° |
| H431 | C43 | H432 | 109.4° | 109.5° |
| H492 | C49 | H491 | 109.5° | 109.4° |
| H512 | C51 | H511 | 109.5° | 109.5° |
| H522 | C52 | H521 | 109.4° | 109.5° |
| H541 | C54 | H542 | 109.5° | 109.4° |
| H552 | C55 | H551 | 109.5° | 109.5° |
| H702 | C70 | H701 | 109.4° | 109.5° |
| H711 | C71 | H712 | 109.5° | 109.8° |
| H773 | C77 | H772 | 109.4° | 109.5° |
| H773 | C77 | H771 | 109.5° | 109.4° |
| H772 | C77 | H771 | 109.5° | 109.4° |
| H782 | C78 | H781 | 109.5° | 109.5° |
| H782 | C78 | H783 | 109.5° | 109.5° |
| H781 | C78 | H783 | 109.5° | 109.5° |
| H792 | C79 | H793 | 109.5° | 109.5° |
| H792 | C79 | H791 | 109.5° | 109.5° |
| H793 | C79 | H791 | 109.5° | 109.5° |
| H811 | C81 | H812 | 109.5° | 109.5° |
| H811 | C81 | H813 | 109.5° | 109.4° |
| H812 | C81 | H813 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C47 | C49 | O50 | H492 | 119.9° | 120.1° |
| C47 | C49 | O50 | H491 | 119.8° | 120.0° |
| C49 | C47 | N46 | C48 | 179.9° | 179.7° |
| C49 | C47 | N46 | N45 | 179.9° | 179.9° |
| C47 | C49 | O50 | C51 | 91.4° | 180.0° |
| C49 | C47 | C48 | N44 | 179.8° | 180.0° |
| C49 | C47 | C48 | H481 | 0.2° | 0.0° |
| C47 | C49 | H492 | H491 | 120.4° | 120.0° |
| O50 | C49 | C47 | N46 | 176.5° | 179.7° |
| O50 | C49 | C47 | C48 | 3.7° | 0.1° |
| C49 | O50 | C51 | C52 | 168.5° | 180.0° |
| O50 | C49 | H492 | H491 | 120.4° | 120.0° |
| C49 | O50 | C51 | H512 | 48.8° | 60.1° |
| C49 | O50 | C51 | H511 | 71.7° | 60.0° |
| C47 | N46 | N45 | N44 | 0.2° | 0.4° |
| N46 | C47 | C48 | N44 | 0.3° | 0.3° |
| N46 | C47 | C48 | H481 | 179.7° | 179.7° |
| N46 | C47 | C49 | H492 | 56.6° | 59.6° |
| N46 | C47 | C49 | H491 | 63.7° | 60.3° |
| N45 | N46 | C47 | C48 | 0.0° | 0.5° |
| N46 | N45 | N44 | C48 | 0.4° | 0.2° |
| N46 | N45 | N44 | C43 | 179.5° | 179.7° |
| C47 | C48 | N44 | N45 | 0.4° | 0.0° |
| C47 | C48 | N44 | H481 | 180.0° | 180.0° |
| C47 | C48 | N44 | C43 | 179.5° | 180.0° |
| C48 | C47 | C49 | H492 | 123.5° | 120.0° |
| C48 | C47 | C49 | H491 | 116.2° | 120.1° |
| O50 | C51 | C52 | H512 | 119.8° | 120.0° |
| O50 | C51 | C52 | H511 | 119.8° | 120.0° |
| O50 | C51 | C52 | O53 | 77.9° | 65.0° |
| C51 | O50 | C49 | H492 | 148.7° | 59.9° |
| C51 | O50 | C49 | H491 | 28.4° | 60.0° |
| O50 | C51 | H512 | H511 | 120.8° | 120.0° |
| O50 | C51 | C52 | H522 | 41.9° | 175.0° |
| O50 | C51 | C52 | H521 | 162.3° | 55.0° |
| C51 | C52 | O53 | H522 | 119.8° | 120.0° |
| C51 | C52 | O53 | H521 | 119.8° | 120.0° |
| C51 | C52 | O53 | C54 | 88.9° | 180.0° |
| C52 | C51 | H512 | H511 | 120.7° | 120.0° |
| C51 | C52 | H522 | H521 | 120.6° | 120.0° |
| C61 | C60 | C59 | H601 | 180.0° | 179.7° |
| C60 | C61 | C62 | H611 | 180.0° | 179.7° |
| C61 | C60 | C59 | C65 | 180.0° | 180.0° |
| C61 | C60 | C59 | C58 | 0.0° | 0.0° |
| C60 | C61 | C62 | C57 | 0.1° | 0.6° |
| C60 | C61 | C62 | H621 | 179.9° | 180.0° |
| C59 | C60 | C61 | C62 | 0.0° | 0.3° |
| C60 | C59 | C65 | O72 | 0.0° | 0.0° |
| C60 | C59 | C65 | C58 | 179.9° | 179.9° |
| C60 | C59 | C65 | N64 | 179.9° | 179.9° |
| C60 | C59 | C58 | C57 | 0.1° | 0.0° |
| C60 | C59 | C58 | C63 | 180.0° | 180.0° |
| C59 | C60 | C61 | H611 | 180.0° | 180.0° |
| C61 | C62 | C57 | H621 | 180.0° | 179.4° |
| C61 | C62 | C57 | C58 | 0.1° | 0.6° |
| C61 | C62 | C57 | N56 | 179.9° | 179.7° |
| C62 | C61 | C60 | H601 | 180.0° | 180.0° |
| N45 | N44 | C48 | C43 | 179.1° | 179.9° |
| N45 | N44 | C43 | C42 | 89.9° | 55.1° |
| N45 | N44 | C43 | H431 | 30.0° | 175.0° |
| N45 | N44 | C43 | H432 | 150.2° | 65.0° |
| N45 | N44 | C48 | H481 | 179.6° | 179.9° |
| O72 | C65 | C59 | N64 | 179.9° | 180.0° |
| O72 | C65 | C59 | C58 | 179.9° | 180.0° |
| O72 | C65 | N64 | C66 | 0.8° | 0.0° |
| O72 | C65 | N64 | C63 | 179.9° | 180.0° |
| C52 | O53 | C54 | C55 | 136.6° | 180.0° |
| O53 | C52 | C51 | H512 | 162.3° | 175.0° |
| O53 | C52 | C51 | H511 | 41.9° | 55.0° |
| O53 | C52 | H522 | H521 | 120.6° | 120.0° |
| C52 | O53 | C54 | H541 | 103.6° | 60.0° |
| C52 | O53 | C54 | H542 | 16.8° | 60.0° |
| C48 | N44 | C43 | C42 | 89.1° | 125.0° |
| C48 | N44 | C43 | H431 | 151.1° | 5.1° |
| C48 | N44 | C43 | H432 | 30.9° | 115.0° |
| C65 | C59 | C58 | C57 | 179.9° | 180.0° |
| C65 | C59 | C58 | C63 | 0.1° | 0.0° |
| C59 | C65 | N64 | C66 | 179.4° | 180.0° |
| C59 | C65 | N64 | C63 | 0.3° | 0.0° |
| C65 | C59 | C60 | H601 | 0.0° | 0.3° |
| C59 | C58 | C57 | C62 | 0.2° | 0.3° |
| C58 | C59 | C65 | N64 | 0.2° | 0.0° |
| C59 | C58 | C57 | C63 | 179.8° | 180.0° |
| C59 | C58 | C57 | N56 | 179.9° | 180.0° |
| C59 | C58 | C63 | N64 | 0.1° | 0.0° |
| C59 | C58 | C63 | O73 | 179.9° | 180.0° |
| C58 | C59 | C60 | H601 | 179.9° | 179.6° |
| C62 | C57 | C58 | N56 | 180.0° | 179.7° |
| C62 | C57 | C58 | C63 | 180.0° | 179.7° |
| C62 | C57 | N56 | C55 | 103.8° | 0.3° |
| C57 | C62 | C61 | H611 | 180.0° | 179.7° |
| C62 | C57 | N56 | H561 | 17.7° | 179.7° |
| C65 | N64 | C63 | C58 | 0.2° | 0.0° |
| C65 | N64 | C66 | C63 | 178.9° | 180.0° |
| C65 | N64 | C66 | C67 | 137.9° | 5.7° |
| C65 | N64 | C66 | C71 | 97.2° | 114.0° |
| C65 | N64 | C63 | O73 | 179.9° | 180.0° |
| C65 | N64 | C66 | H661 | 20.1° | 125.8° |
| N44 | C43 | C42 | H431 | 119.9° | 119.9° |
| N44 | C43 | C42 | H432 | 119.9° | 120.0° |
| N44 | C43 | C42 | C39 | 165.2° | 180.0° |
| N44 | C43 | C42 | H422 | 44.6° | 60.0° |
| N44 | C43 | C42 | H421 | 74.1° | 60.0° |
| N44 | C43 | H431 | H432 | 120.3° | 120.0° |
| C43 | N44 | C48 | H481 | 0.4° | 0.0° |
| O53 | C54 | C55 | H541 | 119.8° | 120.0° |
| O53 | C54 | C55 | H542 | 119.8° | 120.1° |
| O53 | C54 | C55 | N56 | 86.6° | 65.0° |
| C54 | O53 | C52 | H522 | 30.9° | 60.0° |
| C54 | O53 | C52 | H521 | 151.3° | 60.0° |
| O53 | C54 | H541 | H542 | 120.5° | 120.0° |
| O53 | C54 | C55 | H552 | 33.7° | 175.0° |
| O53 | C54 | C55 | H551 | 153.2° | 55.0° |
| C57 | C58 | C63 | N64 | 179.7° | 180.0° |
| C57 | C58 | C63 | O73 | 0.1° | 0.0° |
| C58 | C57 | N56 | C55 | 76.2° | 180.0° |
| C58 | C57 | C62 | H621 | 179.8° | 180.0° |
| C58 | C57 | N56 | H561 | 162.3° | 0.0° |
| C63 | C58 | C57 | N56 | 0.0° | 0.0° |
| C58 | C63 | N64 | C66 | 179.3° | 179.9° |
| C58 | C63 | N64 | O73 | 179.8° | 180.0° |
| C57 | N56 | C55 | C54 | 37.1° | 180.0° |
| C57 | N56 | C55 | H561 | 121.5° | 180.0° |
| C57 | N56 | C55 | H552 | 83.1° | 60.0° |
| C57 | N56 | C55 | H551 | 157.4° | 60.0° |
| N56 | C57 | C62 | H621 | 0.1° | 0.3° |
| C54 | C55 | N56 | H552 | 120.3° | 120.0° |
| C54 | C55 | N56 | H551 | 120.3° | 120.0° |
| C55 | C54 | H541 | H542 | 120.6° | 119.9° |
| C54 | C55 | H552 | H551 | 119.2° | 120.0° |
| C54 | C55 | N56 | H561 | 84.4° | 0.0° |
| N64 | C66 | C67 | C71 | 120.7° | 119.9° |
| N64 | C66 | C67 | H661 | 118.0° | 120.2° |
| N64 | C66 | C71 | H661 | 117.1° | 120.2° |
| C66 | N64 | C63 | O73 | 0.9° | 0.0° |
| N64 | C66 | C67 | O74 | 31.8° | 89.2° |
| N64 | C66 | C67 | N68 | 147.7° | 90.8° |
| N64 | C66 | C71 | C70 | 177.4° | 64.3° |
| N64 | C66 | C71 | H711 | 57.0° | 55.4° |
| N64 | C66 | C71 | H712 | 62.2° | 176.0° |
| C63 | N64 | C66 | C67 | 43.2° | 174.4° |
| C63 | N64 | C66 | C71 | 81.7° | 66.0° |
| C63 | N64 | C66 | H661 | 161.0° | 54.2° |
| C43 | C42 | C39 | H422 | 120.6° | 120.0° |
| C43 | C42 | C39 | H421 | 120.6° | 120.0° |
| C43 | C42 | C39 | C38 | 117.7° | 90.0° |
| C43 | C42 | C39 | C40 | 62.8° | 90.0° |
| C43 | C42 | H422 | H421 | 118.1° | 120.0° |
| C42 | C43 | H431 | H432 | 120.4° | 120.0° |
| C42 | C39 | C38 | C40 | 179.5° | 180.0° |
| C42 | C39 | C38 | C37 | 179.7° | 180.0° |
| C42 | C39 | C40 | C41 | 179.7° | 179.7° |
| C42 | C39 | C38 | H381 | 0.2° | 0.0° |
| C42 | C39 | C40 | H401 | 0.3° | 0.0° |
| C39 | C42 | H422 | H421 | 118.1° | 120.0° |
| C39 | C42 | C43 | H431 | 74.9° | 60.0° |
| C39 | C42 | C43 | H432 | 45.3° | 60.0° |
| C67 | C66 | C71 | H661 | 121.0° | 119.9° |
| C66 | C67 | O74 | N68 | 179.5° | 180.0° |
| C67 | C66 | C71 | C70 | 55.6° | 55.6° |
| C66 | C67 | N68 | C69 | 0.7° | 0.6° |
| C67 | C66 | C71 | H711 | 64.8° | 175.3° |
| C67 | C66 | C71 | H712 | 176.0° | 64.1° |
| C66 | C67 | N68 | H681 | 179.2° | 179.5° |
| C71 | C66 | C67 | O74 | 152.5° | 150.9° |
| C71 | C66 | C67 | N68 | 27.0° | 29.1° |
| C66 | C71 | C70 | H711 | 120.4° | 119.7° |
| C66 | C71 | C70 | H712 | 120.4° | 119.7° |
| C66 | C71 | C70 | C69 | 53.9° | 55.6° |
| C66 | C71 | C70 | H702 | 174.3° | 175.6° |
| C66 | C71 | C70 | H701 | 66.4° | 64.3° |
| C66 | C71 | H711 | H712 | 118.8° | 120.5° |
| O74 | C67 | N68 | C69 | 179.7° | 179.4° |
| O74 | C67 | C66 | H661 | 86.2° | 31.0° |
| O74 | C67 | N68 | H681 | 0.3° | 0.5° |
| N56 | C55 | C54 | H541 | 153.6° | 175.0° |
| N56 | C55 | C54 | H542 | 33.2° | 55.1° |
| N56 | C55 | H552 | H551 | 119.2° | 119.9° |
| C67 | N68 | C69 | C70 | 0.7° | 0.6° |
| C67 | N68 | C69 | H681 | 180.0° | 179.9° |
| C67 | N68 | C69 | O75 | 179.6° | 179.5° |
| N68 | C67 | C66 | H661 | 94.3° | 149.0° |
| C39 | C38 | C37 | H381 | 180.0° | 180.0° |
| C38 | C39 | C40 | C41 | 0.2° | 0.3° |
| C39 | C38 | C37 | C35 | 0.2° | 0.0° |
| C39 | C38 | C37 | H371 | 179.8° | 180.0° |
| C38 | C39 | C40 | H401 | 179.7° | 180.0° |
| C38 | C39 | C42 | H422 | 121.7° | 150.0° |
| C38 | C39 | C42 | H421 | 2.9° | 30.0° |
| C40 | C39 | C38 | C37 | 0.3° | 0.0° |
| C39 | C40 | C41 | H401 | 180.0° | 179.7° |
| C39 | C40 | C41 | C35 | 0.1° | 0.6° |
| C40 | C39 | C38 | H381 | 179.7° | 180.0° |
| C39 | C40 | C41 | H411 | 179.9° | 180.0° |
| C40 | C39 | C42 | H422 | 57.8° | 30.0° |
| C40 | C39 | C42 | H421 | 176.5° | 150.0° |
| C71 | C70 | C69 | H702 | 120.3° | 119.9° |
| C71 | C70 | C69 | H701 | 120.3° | 120.0° |
| C71 | C70 | C69 | N68 | 26.6° | 29.1° |
| C71 | C70 | C69 | O75 | 152.3° | 150.9° |
| C70 | C71 | C66 | H661 | 65.4° | 175.5° |
| C71 | C70 | H702 | H701 | 119.1° | 120.2° |
| C70 | C71 | H711 | H712 | 118.8° | 120.5° |
| C77 | O76 | C13 | C12 | 130.3° | 90.4° |
| C77 | O76 | C13 | C14 | 108.5° | 150.0° |
| C77 | O76 | C13 | H131 | 11.0° | 29.9° |
| O76 | C77 | H773 | H772 | 120.0° | 120.1° |
| O76 | C77 | H773 | H771 | 120.0° | 120.0° |
| O76 | C77 | H772 | H771 | 120.0° | 120.0° |
| C38 | C37 | C35 | H371 | 180.0° | 179.9° |
| C38 | C37 | C35 | C41 | 0.1° | 0.3° |
| C38 | C37 | C35 | C33 | 179.8° | 180.0° |
| O76 | C13 | C12 | C11 | 139.6° | 127.2° |
| O76 | C13 | C12 | C14 | 120.6° | 119.9° |
| O76 | C13 | C12 | H131 | 118.8° | 120.3° |
| O76 | C13 | C14 | H131 | 119.1° | 120.2° |
| O76 | C13 | C14 | O34 | 61.4° | 87.9° |
| O76 | C13 | C14 | N19 | 55.8° | 31.5° |
| O76 | C13 | C14 | C15 | 178.9° | 151.8° |
| O76 | C13 | C12 | H121 | 40.4° | 52.9° |
| C13 | O76 | C77 | H773 | 180.0° | 60.1° |
| C13 | O76 | C77 | H772 | 60.0° | 60.0° |
| C13 | O76 | C77 | H771 | 60.0° | 179.9° |
| C70 | C69 | N68 | O75 | 178.9° | 179.9° |
| C69 | C70 | H702 | H701 | 119.1° | 120.1° |
| C69 | C70 | C71 | H711 | 66.5° | 175.3° |
| C69 | C70 | C71 | H712 | 174.3° | 64.1° |
| C70 | C69 | N68 | H681 | 179.2° | 179.5° |
| C40 | C41 | C35 | C37 | 0.0° | 0.6° |
| C40 | C41 | C35 | H411 | 180.0° | 179.5° |
| C40 | C41 | C35 | C33 | 179.9° | 179.7° |
| N68 | C69 | C70 | H702 | 146.9° | 149.1° |
| N68 | C69 | C70 | H701 | 93.7° | 90.8° |
| C11 | C12 | C13 | H121 | 180.0° | 179.8° |
| C12 | C11 | C10 | H111 | 180.0° | 178.5° |
| C12 | C11 | C10 | C08 | 180.0° | 161.8° |
| C11 | C12 | C13 | C14 | 99.8° | 112.9° |
| C12 | C11 | C10 | H101 | 0.0° | 18.5° |
| C11 | C12 | C13 | H131 | 20.8° | 6.9° |
| C13 | C12 | C11 | C10 | 180.0° | 178.8° |
| C12 | C13 | C14 | H131 | 120.6° | 119.9° |
| C12 | C13 | C14 | O34 | 58.9° | 32.0° |
| C12 | C13 | C14 | N19 | 176.1° | 151.4° |
| C12 | C13 | C14 | C15 | 58.5° | 88.3° |
| C13 | C12 | C11 | H111 | 0.1° | 0.3° |
| C08 | C07 | C01 | H072 | 120.2° | 119.9° |
| C08 | C07 | C01 | H071 | 120.1° | 119.9° |
| C07 | C08 | C10 | C11 | 180.0° | 179.0° |
| C07 | C08 | C10 | C09 | 179.8° | 179.9° |
| C08 | C07 | C01 | C06 | 80.6° | 12.8° |
| C08 | C07 | C01 | C02 | 98.9° | 166.6° |
| C07 | C08 | C10 | H101 | 0.0° | 1.2° |
| C08 | C07 | H072 | H071 | 119.5° | 120.2° |
| C07 | C08 | C09 | H091 | 180.0° | 119.8° |
| C07 | C08 | C09 | H092 | 60.0° | 0.2° |
| C07 | C08 | C09 | H093 | 60.0° | 120.2° |
| C01 | C07 | C08 | C10 | 107.8° | 133.8° |
| C01 | C07 | C08 | C09 | 72.0° | 46.1° |
| C07 | C01 | C06 | C02 | 179.4° | 179.4° |
| C07 | C01 | C06 | C05 | 179.7° | 178.7° |
| C07 | C01 | C02 | C03 | 179.7° | 178.6° |
| C07 | C01 | C02 | H021 | 0.3° | 1.5° |
| C07 | C01 | C06 | H061 | 0.3° | 1.2° |
| C01 | C07 | H072 | H071 | 119.5° | 120.1° |
| C11 | C10 | C08 | H101 | 180.0° | 179.7° |
| C11 | C10 | C08 | C09 | 0.2° | 0.8° |
| C10 | C11 | C12 | H121 | 0.1° | 1.0° |
| C10 | C08 | C07 | H072 | 12.4° | 106.4° |
| C10 | C08 | C07 | H071 | 132.1° | 13.8° |
| C10 | C08 | C09 | H091 | 0.2° | 60.1° |
| C10 | C08 | C09 | H092 | 119.8° | 180.0° |
| C10 | C08 | C09 | H093 | 120.2° | 59.9° |
| C08 | C10 | C11 | H111 | 0.0° | 16.8° |
| O75 | C69 | C70 | H702 | 32.0° | 31.0° |
| O75 | C69 | C70 | H701 | 87.4° | 89.1° |
| O75 | C69 | N68 | H681 | 0.4° | 0.5° |
| C37 | C35 | C41 | C33 | 179.9° | 179.7° |
| C37 | C35 | C33 | O36 | 35.3° | 0.0° |
| C37 | C35 | C33 | O31 | 144.3° | 180.0° |
| C35 | C37 | C38 | H381 | 179.8° | 180.0° |
| C37 | C35 | C41 | H411 | 180.0° | 180.0° |
| C13 | C14 | O34 | N19 | 117.3° | 120.4° |
| C13 | C14 | O34 | C15 | 118.2° | 120.3° |
| C13 | C14 | N19 | C15 | 122.1° | 120.6° |
| C13 | C14 | N19 | C18 | 120.0° | 147.8° |
| C13 | C14 | C15 | C16 | 149.9° | 174.7° |
| C13 | C14 | C15 | H152 | 89.6° | 65.5° |
| C13 | C14 | C15 | H151 | 29.3° | 54.8° |
| C14 | C13 | C12 | H121 | 80.2° | 67.0° |
| C13 | C14 | N19 | H191 | 60.0° | 32.1° |
| C13 | C14 | O34 | H341 | 180.0° | 60.0° |
| C09 | C08 | C10 | H101 | 179.8° | 178.9° |
| C09 | C08 | C07 | H072 | 167.8° | 73.8° |
| C09 | C08 | C07 | H071 | 48.1° | 166.0° |
| C08 | C09 | H091 | H092 | 120.0° | 120.0° |
| C08 | C09 | H091 | H093 | 120.0° | 120.0° |
| C08 | C09 | H092 | H093 | 120.0° | 120.1° |
| C41 | C35 | C33 | O36 | 144.8° | 179.7° |
| C41 | C35 | C33 | O31 | 35.6° | 0.3° |
| C41 | C35 | C37 | H371 | 180.0° | 179.8° |
| C35 | C41 | C40 | H401 | 179.9° | 179.7° |
| C35 | C33 | O36 | O31 | 179.5° | 180.0° |
| C35 | C33 | O31 | C24 | 155.6° | 180.0° |
| C33 | C35 | C37 | H371 | 0.1° | 0.1° |
| C33 | C35 | C41 | H411 | 0.1° | 0.3° |
| C01 | C06 | C05 | H061 | 180.0° | 180.0° |
| C06 | C01 | C02 | C03 | 0.3° | 0.9° |
| C01 | C06 | C05 | N26 | 179.9° | 179.9° |
| C01 | C06 | C05 | C04 | 0.2° | 0.1° |
| C06 | C01 | C02 | H021 | 179.7° | 179.1° |
| C06 | C01 | C07 | H072 | 39.6° | 132.7° |
| C06 | C01 | C07 | H071 | 159.3° | 107.1° |
| C02 | C01 | C06 | C05 | 0.3° | 0.7° |
| C01 | C02 | C03 | H021 | 180.0° | 179.9° |
| C01 | C02 | C03 | C04 | 0.2° | 0.3° |
| C01 | C02 | C03 | O80 | 180.0° | 179.7° |
| C02 | C01 | C06 | H061 | 179.7° | 179.4° |
| C02 | C01 | C07 | H072 | 140.9° | 46.7° |
| C02 | C01 | C07 | H071 | 21.3° | 73.5° |
| O34 | C14 | N19 | C15 | 120.6° | 119.5° |
| O34 | C14 | N19 | C18 | 122.8° | 92.3° |
| O34 | C14 | C15 | C16 | 92.5° | 65.2° |
| O34 | C14 | C13 | H131 | 179.5° | 151.9° |
| O34 | C14 | C15 | H152 | 28.1° | 54.7° |
| O34 | C14 | C15 | H151 | 146.9° | 175.0° |
| O34 | C14 | N19 | H191 | 57.3° | 87.8° |
| C14 | N19 | C18 | H191 | 180.0° | 179.9° |
| N19 | C14 | C15 | C16 | 28.2° | 53.7° |
| C14 | N19 | C18 | O20 | 179.6° | 179.7° |
| C14 | N19 | C18 | O17 | 0.3° | 0.3° |
| N19 | C14 | C13 | H131 | 63.3° | 88.7° |
| N19 | C14 | C15 | H152 | 148.8° | 173.6° |
| N19 | C14 | C15 | H151 | 92.4° | 66.1° |
| N19 | C14 | O34 | H341 | 62.7° | 60.4° |
| C15 | C14 | N19 | C18 | 2.2° | 27.2° |
| C14 | C15 | C16 | H152 | 120.6° | 119.9° |
| C14 | C15 | C16 | H151 | 120.6° | 119.9° |
| C14 | C15 | C16 | O17 | 54.2° | 55.5° |
| C14 | C15 | C16 | C21 | 174.4° | 175.5° |
| C15 | C14 | C13 | H131 | 62.1° | 31.6° |
| C14 | C15 | H152 | H151 | 118.2° | 120.3° |
| C14 | C15 | C16 | H161 | 64.2° | 64.6° |
| C15 | C14 | N19 | H191 | 177.9° | 152.7° |
| C15 | C14 | O34 | H341 | 61.8° | 179.7° |
| N19 | C18 | O20 | O17 | 179.9° | 180.0° |
| N19 | C18 | O17 | C16 | 30.1° | 1.0° |
| C06 | C05 | N26 | C04 | 179.9° | 179.7° |
| C06 | C05 | N26 | C28 | 86.3° | 177.0° |
| C06 | C05 | C04 | C03 | 0.1° | 0.7° |
| C06 | C05 | N26 | C27 | 93.6° | 3.0° |
| C06 | C05 | C04 | CL32 | 180.0° | 179.4° |
| C02 | C03 | C04 | C05 | 0.1° | 0.5° |
| C02 | C03 | C04 | O80 | 179.8° | 180.0° |
| C02 | C03 | O80 | C81 | 82.4° | 0.0° |
| C02 | C03 | C04 | CL32 | 180.0° | 179.6° |
| O36 | C33 | O31 | C24 | 24.8° | 0.0° |
| C33 | O31 | C24 | C23 | 95.6° | 150.0° |
| C33 | O31 | C24 | C29 | 143.1° | 90.0° |
| C33 | O31 | C24 | H241 | 23.2° | 30.0° |
| C15 | C16 | O17 | C18 | 56.5° | 29.7° |
| C15 | C16 | O17 | C21 | 120.1° | 120.1° |
| C15 | C16 | O17 | H161 | 119.2° | 119.9° |
| C15 | C16 | C21 | H161 | 122.1° | 119.6° |
| C15 | C16 | C21 | C22 | 75.1° | 100.5° |
| C15 | C16 | C21 | C78 | 168.6° | 139.5° |
| C16 | C15 | H152 | H151 | 118.2° | 120.3° |
| C15 | C16 | C21 | H211 | 47.1° | 19.5° |
| O20 | C18 | O17 | C16 | 150.0° | 179.0° |
| O20 | C18 | N19 | H191 | 0.3° | 0.2° |
| C18 | O17 | C16 | C21 | 176.5° | 149.8° |
| C18 | O17 | C16 | H161 | 62.8° | 90.1° |
| O17 | C18 | N19 | H191 | 179.8° | 179.8° |
| C05 | N26 | C28 | C27 | 179.9° | 180.0° |
| N26 | C05 | C04 | C03 | 180.0° | 179.5° |
| N26 | C05 | C04 | CL32 | 0.1° | 0.4° |
| C05 | N26 | C27 | O30 | 179.8° | 1.2° |
| C05 | N26 | C27 | C29 | 0.0° | 178.9° |
| C05 | N26 | C28 | H281 | 180.0° | 54.8° |
| C05 | N26 | C28 | H283 | 60.0° | 174.7° |
| C05 | N26 | C28 | H282 | 60.0° | 65.3° |
| N26 | C05 | C06 | H061 | 0.1° | 0.1° |
| C04 | C05 | N26 | C28 | 93.8° | 2.7° |
| C05 | C04 | C03 | CL32 | 179.9° | 179.9° |
| C05 | C04 | C03 | O80 | 179.9° | 179.5° |
| C04 | C05 | N26 | C27 | 86.3° | 177.3° |
| C04 | C05 | C06 | H061 | 179.8° | 179.8° |
| C28 | N26 | C27 | O30 | 0.0° | 178.8° |
| C28 | N26 | C27 | C29 | 179.9° | 1.1° |
| N26 | C28 | H281 | H283 | 120.0° | 119.9° |
| N26 | C28 | H281 | H282 | 120.0° | 120.0° |
| N26 | C28 | H283 | H282 | 120.0° | 120.0° |
| C04 | C03 | O80 | C81 | 97.9° | 180.0° |
| C04 | C03 | C02 | H021 | 179.8° | 179.7° |
| O80 | C03 | C04 | CL32 | 0.2° | 0.4° |
| O80 | C03 | C02 | H021 | 0.0° | 0.4° |
| C03 | O80 | C81 | H811 | 180.0° | 60.0° |
| C03 | O80 | C81 | H812 | 60.0° | 180.0° |
| C03 | O80 | C81 | H813 | 60.0° | 60.0° |
| O80 | C81 | H811 | H812 | 120.0° | 120.0° |
| O80 | C81 | H811 | H813 | 120.0° | 120.0° |
| O80 | C81 | H812 | H813 | 120.0° | 120.0° |
| O31 | C24 | C23 | C79 | 39.9° | 109.3° |
| O31 | C24 | C23 | C29 | 120.6° | 120.0° |
| O31 | C24 | C23 | H241 | 120.5° | 120.0° |
| O31 | C24 | C29 | H241 | 121.1° | 120.0° |
| O31 | C24 | C29 | C27 | 52.2° | 2.3° |
| O31 | C24 | C23 | C22 | 103.9° | 37.0° |
| O31 | C24 | C23 | O25 | 177.2° | 103.0° |
| O31 | C24 | C29 | H291 | 68.1° | 122.4° |
| O31 | C24 | C29 | H292 | 172.4° | 117.8° |
| N26 | C27 | C29 | C24 | 103.1° | 126.9° |
| N26 | C27 | O30 | C29 | 179.9° | 180.0° |
| C27 | N26 | C28 | H281 | 0.1° | 125.2° |
| C27 | N26 | C28 | H283 | 119.9° | 5.3° |
| C27 | N26 | C28 | H282 | 120.2° | 114.7° |
| N26 | C27 | C29 | H291 | 17.2° | 113.0° |
| N26 | C27 | C29 | H292 | 136.7° | 6.8° |
| O17 | C16 | C21 | H161 | 120.6° | 119.9° |
| O17 | C16 | C21 | C22 | 167.6° | 139.0° |
| O17 | C16 | C21 | C78 | 51.3° | 19.0° |
| O17 | C16 | C15 | H152 | 174.8° | 175.3° |
| O17 | C16 | C15 | H151 | 66.3° | 64.4° |
| O17 | C16 | C21 | H211 | 70.2° | 101.0° |
| C16 | C21 | C22 | C23 | 102.7° | 126.9° |
| C16 | C21 | C22 | C78 | 118.5° | 120.1° |
| C16 | C21 | C22 | H211 | 122.2° | 120.0° |
| C16 | C21 | C78 | H211 | 121.3° | 119.9° |
| C16 | C21 | C22 | O25 | 170.4° | 167.4° |
| C21 | C16 | C15 | H152 | 65.0° | 64.6° |
| C21 | C16 | C15 | H151 | 53.8° | 55.7° |
| C16 | C21 | C22 | H221 | 53.0° | 18.9° |
| C16 | C21 | C78 | H782 | 180.0° | 179.8° |
| C16 | C21 | C78 | H781 | 60.0° | 59.8° |
| C16 | C21 | C78 | H783 | 60.0° | 60.2° |
| C79 | C23 | C24 | C22 | 143.8° | 146.3° |
| C79 | C23 | C24 | O25 | 137.4° | 147.6° |
| C79 | C23 | C24 | C29 | 80.7° | 10.7° |
| C79 | C23 | C22 | O25 | 99.1° | 106.8° |
| C79 | C23 | C22 | C21 | 1.4° | 0.5° |
| C79 | C23 | C22 | H221 | 154.0° | 146.0° |
| C79 | C23 | C24 | H241 | 160.4° | 130.7° |
| C23 | C79 | H792 | H793 | 120.0° | 120.0° |
| C23 | C79 | H792 | H791 | 120.0° | 120.0° |
| C23 | C79 | H793 | H791 | 120.0° | 120.0° |
| C23 | C24 | C29 | H241 | 118.6° | 120.0° |
| C23 | C24 | C29 | C27 | 172.5° | 117.8° |
| C24 | C23 | C22 | O25 | 118.6° | 107.5° |
| C24 | C23 | C22 | C21 | 143.7° | 145.2° |
| C24 | C23 | C22 | H221 | 11.7° | 0.3° |
| C23 | C24 | C29 | H291 | 52.2° | 2.3° |
| C23 | C24 | C29 | H292 | 67.3° | 122.2° |
| C24 | C23 | C79 | H792 | 180.0° | 55.0° |
| C24 | C23 | C79 | H793 | 60.0° | 175.1° |
| C24 | C23 | C79 | H791 | 60.0° | 64.9° |
| C24 | C29 | C27 | O30 | 76.8° | 53.0° |
| C24 | C29 | C27 | H291 | 120.2° | 120.1° |
| C24 | C29 | C27 | H292 | 120.2° | 120.1° |
| C29 | C24 | C23 | C22 | 135.5° | 157.0° |
| C29 | C24 | C23 | O25 | 56.6° | 136.9° |
| C24 | C29 | H291 | H292 | 119.2° | 119.9° |
| O30 | C27 | C29 | H291 | 163.0° | 67.1° |
| O30 | C27 | C29 | H292 | 43.4° | 173.1° |
| C27 | C29 | C24 | H241 | 69.0° | 122.2° |
| C27 | C29 | H291 | H292 | 119.2° | 119.8° |
| C23 | C22 | C21 | O25 | 67.6° | 65.6° |
| C23 | C22 | C21 | H221 | 155.7° | 145.8° |
| C23 | C22 | C21 | C78 | 138.7° | 113.0° |
| C23 | C22 | O25 | H221 | 106.7° | 106.0° |
| C23 | C22 | C21 | H211 | 19.4° | 6.9° |
| C22 | C23 | C24 | H241 | 16.6° | 83.0° |
| C22 | C23 | C79 | H792 | 31.1° | 91.2° |
| C22 | C23 | C79 | H793 | 151.1° | 28.8° |
| C22 | C23 | C79 | H791 | 88.9° | 148.8° |
| O25 | C23 | C24 | H241 | 62.3° | 16.9° |
| O25 | C23 | C79 | H792 | 33.7° | 157.2° |
| O25 | C23 | C79 | H793 | 86.3° | 37.1° |
| O25 | C23 | C79 | H791 | 153.8° | 82.9° |
| C22 | C21 | C78 | H211 | 119.2° | 119.9° |
| C21 | C22 | O25 | H221 | 135.8° | 148.1° |
| C22 | C21 | C16 | H161 | 47.0° | 19.1° |
| C22 | C21 | C78 | H782 | 60.6° | 60.0° |
| C22 | C21 | C78 | H781 | 179.4° | 180.0° |
| C22 | C21 | C78 | H783 | 59.4° | 60.0° |
| C78 | C21 | C22 | O25 | 71.1° | 47.3° |
| C78 | C21 | C22 | H221 | 65.5° | 101.2° |
| C78 | C21 | C16 | H161 | 69.3° | 101.0° |
| C21 | C78 | H782 | H781 | 120.0° | 120.0° |
| C21 | C78 | H782 | H783 | 120.0° | 120.0° |
| C21 | C78 | H781 | H783 | 120.0° | 120.0° |
| O25 | C22 | C21 | H211 | 48.2° | 72.5° |
| H101 | C10 | C11 | H111 | 180.0° | 163.0° |
| H131 | C13 | C12 | H121 | 159.2° | 173.2° |
| H152 | C15 | C16 | H161 | 56.4° | 55.3° |
| H151 | C15 | C16 | H161 | 175.2° | 175.6° |
| H211 | C21 | C22 | H221 | 175.1° | 138.9° |
| H211 | C21 | C16 | H161 | 169.2° | 139.1° |
| H211 | C21 | C78 | H782 | 58.7° | 59.9° |
| H211 | C21 | C78 | H781 | 61.3° | 60.1° |
| H211 | C21 | C78 | H783 | 178.7° | 179.8° |
| H241 | C24 | C29 | H291 | 170.8° | 117.7° |
| H241 | C24 | C29 | H292 | 51.3° | 2.2° |
| H281 | C28 | H283 | H282 | 120.0° | 120.1° |
| H091 | C09 | H092 | H093 | 120.0° | 120.0° |
| H111 | C11 | C12 | H121 | 179.9° | 179.6° |
| H371 | C37 | C38 | H381 | 0.2° | 0.1° |
| H401 | C40 | C41 | H411 | 0.1° | 0.2° |
| H422 | C42 | C43 | H431 | 164.5° | 180.0° |
| H422 | C42 | C43 | H432 | 75.3° | 60.0° |
| H421 | C42 | C43 | H431 | 45.7° | 60.0° |
| H421 | C42 | C43 | H432 | 166.0° | 180.0° |
| H512 | C51 | C52 | H522 | 77.8° | 55.0° |
| H512 | C51 | C52 | H521 | 42.5° | 65.0° |
| H511 | C51 | C52 | H522 | 161.7° | 65.0° |
| H511 | C51 | C52 | H521 | 77.9° | 175.0° |
| H541 | C54 | C55 | H552 | 86.1° | 55.0° |
| H541 | C54 | C55 | H551 | 33.3° | 65.1° |
| H542 | C54 | C55 | H552 | 153.5° | 64.9° |
| H542 | C54 | C55 | H551 | 87.0° | 175.0° |
| H552 | C55 | N56 | H561 | 155.4° | 120.0° |
| H551 | C55 | N56 | H561 | 35.9° | 120.0° |
| H601 | C60 | C61 | H611 | 0.0° | 0.3° |
| H611 | C61 | C62 | H621 | 0.1° | 0.2° |
| H661 | C66 | C71 | H711 | 174.1° | 64.8° |
| H661 | C66 | C71 | H712 | 54.9° | 55.8° |
| H702 | C70 | C71 | H711 | 53.9° | 64.7° |
| H702 | C70 | C71 | H712 | 65.4° | 55.9° |
| H701 | C70 | C71 | H711 | 173.2° | 55.4° |
| H701 | C70 | C71 | H712 | 54.0° | 176.0° |
| H773 | C77 | H772 | H771 | 120.0° | 119.9° |
| H782 | C78 | H781 | H783 | 120.0° | 120.0° |
| H792 | C79 | H793 | H791 | 120.0° | 120.0° |
| H811 | C81 | H812 | H813 | 120.0° | 120.0° |
