A1C23
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| O08 | C06 | doub | 1.21Å | 1.23Å | |
| C06 | C05 | sing | 1.51Å | 1.53Å | |
| C06 | N07 | sing | 1.35Å | 1.33Å | |
| C10 | C09 | sing | 1.38Å | 1.41Å | Aromatic |
| C05 | C04 | sing | 1.53Å | 1.54Å | |
| F13 | C12 | sing | 1.35Å | 1.35Å | |
| C12 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C09 | C04 | sing | 1.51Å | 1.53Å | |
| C09 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C04 | N03 | sing | 1.47Å | 1.47Å | |
| C14 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | CL15 | sing | 1.74Å | 1.73Å | |
| N03 | C02 | sing | 1.35Å | 1.34Å | |
| O17 | C02 | doub | 1.22Å | 1.25Å | |
| C02 | C01 | sing | 1.47Å | 1.49Å | |
| C01 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C01 | C83 | sing | 1.47Å | 1.43Å | Aromatic |
| F91 | C90 | sing | 1.35Å | 1.35Å | |
| C18 | N19 | sing | 1.34Å | 1.38Å | Aromatic |
| C90 | C89 | doub | 1.38Å | 1.40Å | Aromatic |
| C90 | C84 | sing | 1.40Å | 1.41Å | Aromatic |
| C89 | C87 | sing | 1.38Å | 1.41Å | Aromatic |
| C83 | C84 | sing | 1.48Å | 1.46Å | |
| C83 | C20 | doub | 1.39Å | 1.37Å | Aromatic |
| C84 | C85 | doub | 1.40Å | 1.41Å | Aromatic |
| N19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C87 | CL88 | sing | 1.74Å | 1.72Å | |
| C87 | C86 | doub | 1.38Å | 1.41Å | Aromatic |
| C85 | C86 | sing | 1.38Å | 1.41Å | Aromatic |
| C20 | C21 | sing | 1.41Å | 1.43Å | |
| C21 | C22 | doub | 1.36Å | 1.35Å | |
| C22 | C23 | sing | 1.41Å | 1.45Å | |
| C23 | N25 | sing | 1.35Å | 1.34Å | |
| C23 | O24 | doub | 1.22Å | 1.23Å | |
| N25 | C26 | sing | 1.47Å | 1.47Å | |
| C26 | C27 | sing | 1.53Å | 1.54Å | |
| O28 | C27 | sing | 1.43Å | 1.43Å | |
| O28 | C29 | sing | 1.43Å | 1.43Å | |
| C29 | C30 | sing | 1.53Å | 1.55Å | |
| C30 | O31 | sing | 1.43Å | 1.42Å | |
| O31 | C32 | sing | 1.43Å | 1.43Å | |
| C32 | C33 | sing | 1.53Å | 1.53Å | |
| O34 | C33 | sing | 1.43Å | 1.42Å | |
| O34 | C35 | sing | 1.43Å | 1.43Å | |
| C35 | C36 | sing | 1.53Å | 1.55Å | |
| C36 | O37 | sing | 1.43Å | 1.42Å | |
| O37 | C38 | sing | 1.43Å | 1.42Å | |
| C38 | C39 | sing | 1.53Å | 1.54Å | |
| C39 | O40 | sing | 1.43Å | 1.42Å | |
| O40 | C41 | sing | 1.43Å | 1.42Å | |
| C42 | C41 | sing | 1.53Å | 1.53Å | |
| C42 | O43 | sing | 1.43Å | 1.42Å | |
| O43 | C44 | sing | 1.43Å | 1.42Å | |
| C44 | C45 | sing | 1.53Å | 1.54Å | |
| O46 | C45 | sing | 1.43Å | 1.42Å | |
| O46 | C47 | sing | 1.43Å | 1.42Å | |
| C47 | C48 | sing | 1.53Å | 1.54Å | |
| C48 | N49 | sing | 1.47Å | 1.46Å | |
| O82 | C50 | doub | 1.22Å | 1.23Å | |
| N49 | C50 | sing | 1.35Å | 1.34Å | |
| C50 | C51 | sing | 1.41Å | 1.45Å | |
| C51 | C52 | doub | 1.36Å | 1.35Å | |
| C52 | C53 | sing | 1.41Å | 1.44Å | |
| C57 | C56 | doub | 1.38Å | 1.41Å | Aromatic |
| C57 | C58 | sing | 1.39Å | 1.40Å | Aromatic |
| C53 | N81 | sing | 1.38Å | 1.38Å | Aromatic |
| C53 | C54 | doub | 1.39Å | 1.37Å | Aromatic |
| C56 | C55 | sing | 1.40Å | 1.41Å | Aromatic |
| CL59 | C58 | sing | 1.74Å | 1.72Å | |
| C58 | C60 | doub | 1.38Å | 1.41Å | Aromatic |
| N81 | C80 | sing | 1.34Å | 1.38Å | Aromatic |
| C55 | C54 | sing | 1.48Å | 1.47Å | |
| C55 | C61 | doub | 1.40Å | 1.41Å | Aromatic |
| C54 | C63 | sing | 1.47Å | 1.43Å | Aromatic |
| C60 | C61 | sing | 1.38Å | 1.40Å | Aromatic |
| C61 | F62 | sing | 1.35Å | 1.35Å | |
| C80 | C63 | doub | 1.38Å | 1.37Å | Aromatic |
| C63 | C64 | sing | 1.47Å | 1.49Å | |
| C64 | O79 | doub | 1.22Å | 1.25Å | |
| C64 | N65 | sing | 1.35Å | 1.34Å | |
| CL77 | C76 | sing | 1.74Å | 1.73Å | |
| N65 | C66 | sing | 1.47Å | 1.47Å | |
| C78 | C76 | doub | 1.38Å | 1.41Å | Aromatic |
| C78 | C71 | sing | 1.38Å | 1.41Å | Aromatic |
| C76 | C74 | sing | 1.39Å | 1.41Å | Aromatic |
| C66 | C71 | sing | 1.51Å | 1.52Å | |
| C66 | C67 | sing | 1.53Å | 1.54Å | |
| C71 | C72 | doub | 1.38Å | 1.41Å | Aromatic |
| C74 | F75 | sing | 1.35Å | 1.35Å | |
| C74 | C73 | doub | 1.38Å | 1.40Å | Aromatic |
| O70 | C68 | doub | 1.21Å | 1.22Å | |
| C72 | C73 | sing | 1.38Å | 1.41Å | Aromatic |
| C67 | C68 | sing | 1.51Å | 1.53Å | |
| C68 | N69 | sing | 1.35Å | 1.33Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C33 | H332 | sing | 1.09Å | 1.10Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C35 | H352 | sing | 1.09Å | 1.10Å | |
| C36 | H361 | sing | 1.09Å | 1.10Å | |
| C36 | H362 | sing | 1.09Å | 1.10Å | |
| C38 | H382 | sing | 1.09Å | 1.10Å | |
| C38 | H381 | sing | 1.09Å | 1.10Å | |
| C39 | H391 | sing | 1.09Å | 1.10Å | |
| C39 | H392 | sing | 1.09Å | 1.10Å | |
| C41 | H412 | sing | 1.09Å | 1.10Å | |
| C41 | H411 | sing | 1.09Å | 1.10Å | |
| C42 | H421 | sing | 1.09Å | 1.10Å | |
| C42 | H422 | sing | 1.09Å | 1.10Å | |
| C44 | H442 | sing | 1.09Å | 1.10Å | |
| C44 | H441 | sing | 1.09Å | 1.10Å | |
| C45 | H451 | sing | 1.09Å | 1.10Å | |
| C45 | H452 | sing | 1.09Å | 1.10Å | |
| C47 | H472 | sing | 1.09Å | 1.10Å | |
| C47 | H471 | sing | 1.09Å | 1.10Å | |
| C48 | H481 | sing | 1.09Å | 1.10Å | |
| C48 | H482 | sing | 1.09Å | 1.10Å | |
| C51 | H511 | sing | 1.08Å | 1.08Å | |
| C52 | H521 | sing | 1.08Å | 1.08Å | |
| C56 | H561 | sing | 1.08Å | 1.08Å | |
| C57 | H571 | sing | 1.08Å | 1.08Å | |
| C60 | H601 | sing | 1.08Å | 1.08Å | |
| C66 | H661 | sing | 1.09Å | 1.10Å | |
| C67 | H671 | sing | 1.09Å | 1.10Å | |
| C67 | H672 | sing | 1.09Å | 1.10Å | |
| C72 | H721 | sing | 1.08Å | 1.08Å | |
| C73 | H731 | sing | 1.08Å | 1.08Å | |
| C78 | H781 | sing | 1.08Å | 1.08Å | |
| C80 | H801 | sing | 1.08Å | 1.08Å | |
| C85 | H851 | sing | 1.08Å | 1.08Å | |
| C86 | H861 | sing | 1.08Å | 1.08Å | |
| C89 | H891 | sing | 1.08Å | 1.08Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å | |
| N07 | H072 | sing | 0.97Å | 1.00Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å | |
| N25 | H251 | sing | 0.97Å | 1.00Å | |
| N49 | H491 | sing | 0.97Å | 1.00Å | |
| N65 | H651 | sing | 0.97Å | 1.00Å | |
| N69 | H691 | sing | 0.97Å | 1.00Å | |
| N69 | H692 | sing | 0.97Å | 1.00Å | |
| N81 | H811 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 120.2° | 120.0° |
| C11 | C10 | C09 | 120.6° | 120.0° |
| C11 | C10 | H101 | 119.7° | 120.0° |
| C10 | C11 | H111 | 119.9° | 120.0° |
| C11 | C12 | F13 | 119.4° | 120.0° |
| C11 | C12 | C14 | 119.6° | 120.0° |
| C12 | C11 | H111 | 119.9° | 120.0° |
| O08 | C06 | C05 | 120.8° | 120.0° |
| O08 | C06 | N07 | 121.2° | 120.0° |
| C05 | C06 | N07 | 118.0° | 120.0° |
| C06 | C05 | C04 | 113.5° | 109.5° |
| C06 | C05 | H052 | 108.4° | 109.5° |
| C06 | C05 | H051 | 108.5° | 109.5° |
| C06 | N07 | H071 | 120.0° | 119.9° |
| C06 | N07 | H072 | 120.0° | 120.0° |
| C10 | C09 | C04 | 119.3° | 119.9° |
| C10 | C09 | C16 | 119.1° | 120.1° |
| C09 | C10 | H101 | 119.7° | 120.0° |
| C05 | C04 | C09 | 110.8° | 109.5° |
| C05 | C04 | N03 | 111.4° | 109.5° |
| C05 | C04 | H041 | 106.8° | 109.5° |
| C04 | C05 | H052 | 108.5° | 109.5° |
| C04 | C05 | H051 | 108.4° | 109.5° |
| F13 | C12 | C14 | 121.0° | 120.0° |
| C12 | C14 | C16 | 120.2° | 119.9° |
| C12 | C14 | CL15 | 120.9° | 120.0° |
| C04 | C09 | C16 | 121.6° | 120.0° |
| C09 | C04 | N03 | 113.0° | 109.5° |
| C09 | C04 | H041 | 106.9° | 109.5° |
| C09 | C16 | C14 | 120.4° | 120.0° |
| C09 | C16 | H161 | 119.8° | 120.0° |
| C04 | N03 | C02 | 124.5° | 120.0° |
| N03 | C04 | H041 | 107.6° | 109.4° |
| C04 | N03 | H031 | 117.7° | 120.0° |
| C16 | C14 | CL15 | 118.9° | 120.0° |
| C14 | C16 | H161 | 119.8° | 119.9° |
| N03 | C02 | O17 | 121.4° | 120.0° |
| N03 | C02 | C01 | 118.3° | 120.0° |
| C02 | N03 | H031 | 117.7° | 120.0° |
| O17 | C02 | C01 | 120.2° | 120.1° |
| C02 | C01 | C18 | 123.9° | 126.9° |
| C02 | C01 | C83 | 130.3° | 126.8° |
| C18 | C01 | C83 | 105.8° | 106.4° |
| C01 | C18 | N19 | 107.7° | 109.3° |
| C01 | C18 | H181 | 126.1° | 125.4° |
| C01 | C83 | C84 | 124.5° | 127.1° |
| C01 | C83 | C20 | 110.2° | 105.8° |
| F91 | C90 | C89 | 119.1° | 120.1° |
| F91 | C90 | C84 | 120.8° | 120.1° |
| C18 | N19 | C20 | 111.4° | 110.5° |
| N19 | C18 | H181 | 126.2° | 125.3° |
| C18 | N19 | H191 | 124.3° | 124.7° |
| C89 | C90 | C84 | 120.2° | 119.8° |
| C90 | C89 | C87 | 119.7° | 120.1° |
| C90 | C89 | H891 | 120.1° | 120.0° |
| C90 | C84 | C83 | 120.4° | 120.2° |
| C90 | C84 | C85 | 119.7° | 119.8° |
| C89 | C87 | CL88 | 120.5° | 119.8° |
| C89 | C87 | C86 | 120.5° | 120.3° |
| C87 | C89 | H891 | 120.1° | 120.0° |
| C84 | C83 | C20 | 125.3° | 127.1° |
| C83 | C84 | C85 | 119.8° | 120.1° |
| C83 | C20 | N19 | 105.0° | 108.1° |
| C83 | C20 | C21 | 135.3° | 125.9° |
| C84 | C85 | C86 | 120.3° | 119.8° |
| C84 | C85 | H851 | 119.9° | 120.1° |
| N19 | C20 | C21 | 119.8° | 126.0° |
| C20 | N19 | H191 | 124.3° | 124.8° |
| CL88 | C87 | C86 | 119.0° | 119.9° |
| C87 | C86 | C85 | 119.6° | 120.2° |
| C87 | C86 | H861 | 120.2° | 119.9° |
| C86 | C85 | H851 | 119.8° | 120.1° |
| C85 | C86 | H861 | 120.2° | 119.9° |
| C20 | C21 | C22 | 129.4° | 120.0° |
| C20 | C21 | H211 | 115.3° | 120.0° |
| C21 | C22 | C23 | 120.7° | 120.0° |
| C22 | C21 | H211 | 115.3° | 120.0° |
| C21 | C22 | H221 | 119.7° | 120.0° |
| C22 | C23 | N25 | 112.7° | 120.0° |
| C22 | C23 | O24 | 125.6° | 120.0° |
| C23 | C22 | H221 | 119.6° | 120.0° |
| N25 | C23 | O24 | 121.7° | 120.0° |
| C23 | N25 | C26 | 122.8° | 120.0° |
| C23 | N25 | H251 | 118.6° | 120.0° |
| N25 | C26 | C27 | 113.4° | 109.5° |
| N25 | C26 | H262 | 108.5° | 109.5° |
| N25 | C26 | H261 | 108.5° | 109.5° |
| C26 | N25 | H251 | 118.6° | 120.0° |
| C26 | C27 | O28 | 111.7° | 109.4° |
| C27 | C26 | H262 | 108.5° | 109.5° |
| C27 | C26 | H261 | 108.5° | 109.5° |
| C26 | C27 | H271 | 108.9° | 109.5° |
| C26 | C27 | H272 | 108.9° | 109.4° |
| C27 | O28 | C29 | 114.1° | 114.0° |
| O28 | C27 | H271 | 108.9° | 109.5° |
| O28 | C27 | H272 | 108.9° | 109.5° |
| O28 | C29 | C30 | 112.0° | 109.5° |
| O28 | C29 | H292 | 108.8° | 109.5° |
| O28 | C29 | H291 | 108.8° | 109.5° |
| C29 | C30 | O31 | 112.2° | 109.5° |
| C30 | C29 | H292 | 108.8° | 109.5° |
| C30 | C29 | H291 | 108.8° | 109.5° |
| C29 | C30 | H301 | 108.8° | 109.5° |
| C29 | C30 | H302 | 108.8° | 109.5° |
| C30 | O31 | C32 | 113.4° | 114.0° |
| O31 | C30 | H301 | 108.8° | 109.4° |
| O31 | C30 | H302 | 108.8° | 109.5° |
| O31 | C32 | C33 | 109.9° | 109.5° |
| O31 | C32 | H322 | 109.4° | 109.5° |
| O31 | C32 | H321 | 109.4° | 109.5° |
| C32 | C33 | O34 | 110.3° | 109.4° |
| C33 | C32 | H322 | 109.4° | 109.4° |
| C33 | C32 | H321 | 109.4° | 109.5° |
| C32 | C33 | H331 | 109.3° | 109.5° |
| C32 | C33 | H332 | 109.3° | 109.5° |
| C33 | O34 | C35 | 111.5° | 114.0° |
| O34 | C33 | H331 | 109.3° | 109.4° |
| O34 | C33 | H332 | 109.3° | 109.5° |
| O34 | C35 | C36 | 114.1° | 109.5° |
| O34 | C35 | H351 | 108.3° | 109.4° |
| O34 | C35 | H352 | 108.3° | 109.4° |
| C35 | C36 | O37 | 108.7° | 109.5° |
| C36 | C35 | H351 | 108.3° | 109.5° |
| C36 | C35 | H352 | 108.3° | 109.5° |
| C35 | C36 | H361 | 109.7° | 109.5° |
| C35 | C36 | H362 | 109.7° | 109.4° |
| C36 | O37 | C38 | 117.2° | 114.0° |
| O37 | C36 | H361 | 109.6° | 109.5° |
| O37 | C36 | H362 | 109.7° | 109.4° |
| O37 | C38 | C39 | 109.8° | 109.5° |
| O37 | C38 | H382 | 109.4° | 109.4° |
| O37 | C38 | H381 | 109.3° | 109.5° |
| C38 | C39 | O40 | 112.4° | 109.4° |
| C39 | C38 | H382 | 109.4° | 109.4° |
| C39 | C38 | H381 | 109.4° | 109.5° |
| C38 | C39 | H391 | 108.7° | 109.5° |
| C38 | C39 | H392 | 108.7° | 109.4° |
| C39 | O40 | C41 | 113.8° | 114.0° |
| O40 | C39 | H391 | 108.8° | 109.5° |
| O40 | C39 | H392 | 108.7° | 109.5° |
| O40 | C41 | C42 | 106.8° | 109.5° |
| O40 | C41 | H412 | 110.1° | 109.5° |
| O40 | C41 | H411 | 110.1° | 109.5° |
| C41 | C42 | O43 | 111.1° | 109.5° |
| C42 | C41 | H412 | 110.1° | 109.4° |
| C42 | C41 | H411 | 110.2° | 109.4° |
| C41 | C42 | H421 | 109.0° | 109.5° |
| C41 | C42 | H422 | 109.1° | 109.4° |
| C42 | O43 | C44 | 112.6° | 114.0° |
| O43 | C42 | H421 | 109.1° | 109.5° |
| O43 | C42 | H422 | 109.0° | 109.5° |
| O43 | C44 | C45 | 110.7° | 109.5° |
| O43 | C44 | H442 | 109.2° | 109.5° |
| O43 | C44 | H441 | 109.1° | 109.5° |
| C44 | C45 | O46 | 109.4° | 109.5° |
| C45 | C44 | H442 | 109.1° | 109.5° |
| C45 | C44 | H441 | 109.1° | 109.4° |
| C44 | C45 | H451 | 109.5° | 109.5° |
| C44 | C45 | H452 | 109.5° | 109.5° |
| C45 | O46 | C47 | 115.4° | 114.0° |
| O46 | C45 | H451 | 109.5° | 109.5° |
| O46 | C45 | H452 | 109.5° | 109.4° |
| O46 | C47 | C48 | 114.4° | 109.5° |
| O46 | C47 | H472 | 108.2° | 109.5° |
| O46 | C47 | H471 | 108.2° | 109.5° |
| C47 | C48 | N49 | 110.7° | 109.4° |
| C48 | C47 | H472 | 108.2° | 109.4° |
| C48 | C47 | H471 | 108.2° | 109.5° |
| C47 | C48 | H481 | 109.1° | 109.5° |
| C47 | C48 | H482 | 109.2° | 109.4° |
| C48 | N49 | C50 | 124.0° | 120.0° |
| N49 | C48 | H481 | 109.2° | 109.5° |
| N49 | C48 | H482 | 109.2° | 109.5° |
| C48 | N49 | H491 | 118.0° | 120.0° |
| O82 | C50 | N49 | 121.8° | 120.0° |
| O82 | C50 | C51 | 126.6° | 120.0° |
| N49 | C50 | C51 | 111.5° | 120.0° |
| C50 | N49 | H491 | 118.0° | 120.0° |
| C50 | C51 | C52 | 122.5° | 120.0° |
| C50 | C51 | H511 | 118.8° | 120.0° |
| C51 | C52 | C53 | 127.6° | 120.0° |
| C52 | C51 | H511 | 118.7° | 120.0° |
| C51 | C52 | H521 | 116.2° | 120.0° |
| C52 | C53 | N81 | 120.5° | 125.9° |
| C52 | C53 | C54 | 134.6° | 126.0° |
| C53 | C52 | H521 | 116.2° | 120.0° |
| C56 | C57 | C58 | 119.7° | 120.2° |
| C57 | C56 | C55 | 120.4° | 119.9° |
| C57 | C56 | H561 | 119.8° | 120.1° |
| C56 | C57 | H571 | 120.2° | 119.8° |
| C57 | C58 | CL59 | 118.3° | 119.8° |
| C57 | C58 | C60 | 120.4° | 120.3° |
| C58 | C57 | H571 | 120.1° | 120.0° |
| N81 | C53 | C54 | 104.8° | 108.1° |
| C53 | N81 | C80 | 111.4° | 110.5° |
| C53 | N81 | H811 | 124.3° | 124.7° |
| C53 | C54 | C55 | 124.8° | 127.1° |
| C53 | C54 | C63 | 110.4° | 105.7° |
| C56 | C55 | C54 | 119.5° | 120.2° |
| C56 | C55 | C61 | 119.6° | 119.7° |
| C55 | C56 | H561 | 119.8° | 120.1° |
| CL59 | C58 | C60 | 121.3° | 119.9° |
| C58 | C60 | C61 | 119.8° | 120.2° |
| C58 | C60 | H601 | 120.1° | 119.9° |
| N81 | C80 | C63 | 107.7° | 109.3° |
| N81 | C80 | H801 | 126.1° | 125.4° |
| C80 | N81 | H811 | 124.3° | 124.7° |
| C54 | C55 | C61 | 120.9° | 120.1° |
| C55 | C54 | C63 | 124.8° | 127.2° |
| C55 | C61 | C60 | 120.1° | 119.8° |
| C55 | C61 | F62 | 120.6° | 120.1° |
| C54 | C63 | C80 | 105.7° | 106.4° |
| C54 | C63 | C64 | 130.4° | 126.7° |
| C60 | C61 | F62 | 119.2° | 120.2° |
| C61 | C60 | H601 | 120.1° | 119.9° |
| C80 | C63 | C64 | 123.9° | 126.8° |
| C63 | C80 | H801 | 126.1° | 125.4° |
| C63 | C64 | O79 | 119.5° | 120.0° |
| C63 | C64 | N65 | 119.3° | 120.0° |
| O79 | C64 | N65 | 121.1° | 120.0° |
| C64 | N65 | C66 | 124.5° | 120.0° |
| C64 | N65 | H651 | 117.7° | 120.0° |
| CL77 | C76 | C78 | 119.2° | 120.0° |
| CL77 | C76 | C74 | 120.6° | 120.0° |
| N65 | C66 | C71 | 113.8° | 109.5° |
| N65 | C66 | C67 | 113.1° | 109.4° |
| N65 | C66 | H661 | 106.7° | 109.5° |
| C66 | N65 | H651 | 117.7° | 120.0° |
| C76 | C78 | C71 | 120.2° | 120.0° |
| C78 | C76 | C74 | 120.1° | 120.0° |
| C76 | C78 | H781 | 119.9° | 120.0° |
| C78 | C71 | C66 | 121.9° | 120.0° |
| C78 | C71 | C72 | 119.3° | 120.1° |
| C71 | C78 | H781 | 119.9° | 120.0° |
| C76 | C74 | F75 | 121.3° | 120.0° |
| C76 | C74 | C73 | 119.7° | 119.9° |
| C71 | C66 | C67 | 110.7° | 109.5° |
| C66 | C71 | C72 | 118.7° | 119.9° |
| C71 | C66 | H661 | 106.0° | 109.5° |
| C66 | C67 | C68 | 113.4° | 109.4° |
| C67 | C66 | H661 | 105.9° | 109.5° |
| C66 | C67 | H671 | 108.5° | 109.5° |
| C66 | C67 | H672 | 108.5° | 109.5° |
| C71 | C72 | C73 | 120.5° | 120.0° |
| C71 | C72 | H721 | 119.8° | 120.0° |
| F75 | C74 | C73 | 119.0° | 120.1° |
| C74 | C73 | C72 | 120.2° | 120.0° |
| C74 | C73 | H731 | 119.9° | 120.0° |
| O70 | C68 | C67 | 121.5° | 120.0° |
| O70 | C68 | N69 | 119.4° | 120.0° |
| C73 | C72 | H721 | 119.8° | 120.0° |
| C72 | C73 | H731 | 119.9° | 120.0° |
| C67 | C68 | N69 | 119.1° | 120.0° |
| C68 | C67 | H671 | 108.5° | 109.5° |
| C68 | C67 | H672 | 108.5° | 109.5° |
| C68 | N69 | H691 | 120.0° | 120.0° |
| C68 | N69 | H692 | 120.0° | 120.0° |
| H052 | C05 | H051 | 109.5° | 109.5° |
| H262 | C26 | H261 | 109.4° | 109.5° |
| H271 | C27 | H272 | 109.5° | 109.5° |
| H292 | C29 | H291 | 109.5° | 109.5° |
| H301 | C30 | H302 | 109.5° | 109.5° |
| H322 | C32 | H321 | 109.4° | 109.4° |
| H331 | C33 | H332 | 109.4° | 109.5° |
| H351 | C35 | H352 | 109.5° | 109.5° |
| H361 | C36 | H362 | 109.5° | 109.5° |
| H382 | C38 | H381 | 109.5° | 109.5° |
| H391 | C39 | H392 | 109.5° | 109.5° |
| H412 | C41 | H411 | 109.4° | 109.5° |
| H421 | C42 | H422 | 109.5° | 109.5° |
| H442 | C44 | H441 | 109.5° | 109.5° |
| H451 | C45 | H452 | 109.5° | 109.4° |
| H472 | C47 | H471 | 109.5° | 109.5° |
| H481 | C48 | H482 | 109.5° | 109.5° |
| H671 | C67 | H672 | 109.5° | 109.5° |
| H071 | N07 | H072 | 120.0° | 120.0° |
| H691 | N69 | H692 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C11 | C10 | C09 | H101 | 180.0° | 180.0° |
| C10 | C11 | C12 | F13 | 178.4° | 179.9° |
| C10 | C11 | C12 | C14 | 0.7° | 0.0° |
| C11 | C10 | C09 | C04 | 176.2° | 180.0° |
| C11 | C10 | C09 | C16 | 1.4° | 0.2° |
| C12 | C11 | C10 | C09 | 0.7° | 0.0° |
| C11 | C12 | F13 | C14 | 179.1° | 179.9° |
| C11 | C12 | C14 | C16 | 1.4° | 0.3° |
| C11 | C12 | C14 | CL15 | 179.7° | 179.9° |
| C12 | C11 | C10 | H101 | 179.3° | 180.0° |
| O08 | C06 | C05 | N07 | 178.5° | 180.0° |
| O08 | C06 | C05 | C04 | 56.4° | 2.3° |
| O08 | C06 | C05 | H052 | 64.2° | 122.3° |
| O08 | C06 | C05 | H051 | 177.0° | 117.7° |
| O08 | C06 | N07 | H071 | 0.0° | 179.9° |
| O08 | C06 | N07 | H072 | 180.0° | 0.0° |
| C06 | C05 | C04 | H052 | 120.6° | 120.0° |
| C06 | C05 | C04 | H051 | 120.6° | 120.0° |
| C06 | C05 | C04 | C09 | 172.4° | 67.0° |
| C06 | C05 | C04 | N03 | 60.9° | 173.0° |
| C06 | C05 | C04 | H041 | 56.3° | 53.0° |
| C06 | C05 | H052 | H051 | 118.2° | 120.0° |
| C05 | C06 | N07 | H071 | 178.6° | 0.0° |
| C05 | C06 | N07 | H072 | 1.5° | 180.0° |
| N07 | C06 | C05 | C04 | 122.2° | 177.7° |
| N07 | C06 | C05 | H052 | 117.2° | 57.7° |
| N07 | C06 | C05 | H051 | 1.6° | 62.3° |
| C06 | N07 | H071 | H072 | 180.0° | 179.9° |
| C10 | C09 | C04 | C05 | 74.7° | 80.3° |
| C10 | C09 | C04 | C16 | 177.5° | 179.8° |
| C10 | C09 | C04 | N03 | 159.4° | 39.8° |
| C10 | C09 | C16 | C14 | 0.7° | 0.4° |
| C10 | C09 | C04 | H041 | 41.2° | 159.7° |
| C09 | C10 | C11 | H111 | 179.3° | 180.0° |
| C10 | C09 | C16 | H161 | 179.3° | 179.8° |
| C05 | C04 | C09 | N03 | 125.8° | 120.1° |
| C05 | C04 | C09 | H041 | 116.0° | 120.0° |
| C05 | C04 | C09 | C16 | 102.8° | 99.9° |
| C05 | C04 | N03 | H041 | 116.7° | 120.0° |
| C05 | C04 | N03 | C02 | 132.2° | 88.5° |
| C04 | C05 | H052 | H051 | 118.1° | 120.0° |
| C05 | C04 | N03 | H031 | 47.9° | 91.4° |
| F13 | C12 | C14 | C16 | 177.7° | 179.8° |
| F13 | C12 | C14 | CL15 | 0.6° | 0.0° |
| F13 | C12 | C11 | H111 | 1.6° | 0.0° |
| C12 | C14 | C16 | C09 | 0.7° | 0.5° |
| C12 | C14 | C16 | CL15 | 178.3° | 179.8° |
| C14 | C12 | C11 | H111 | 179.3° | 180.0° |
| C12 | C14 | C16 | H161 | 179.3° | 179.7° |
| C09 | C04 | N03 | H041 | 117.8° | 119.9° |
| C04 | C09 | C16 | C14 | 176.9° | 179.8° |
| C09 | C04 | N03 | C02 | 102.3° | 151.4° |
| C09 | C04 | C05 | H052 | 51.8° | 173.0° |
| C09 | C04 | C05 | H051 | 67.0° | 53.0° |
| C04 | C09 | C10 | H101 | 3.8° | 0.0° |
| C04 | C09 | C16 | H161 | 3.1° | 0.0° |
| C09 | C04 | N03 | H031 | 77.7° | 28.7° |
| C16 | C09 | C04 | N03 | 23.0° | 140.0° |
| C09 | C16 | C14 | H161 | 180.0° | 179.8° |
| C09 | C16 | C14 | CL15 | 179.0° | 179.7° |
| C16 | C09 | C04 | H041 | 141.2° | 20.1° |
| C16 | C09 | C10 | H101 | 178.6° | 179.8° |
| C04 | N03 | C02 | H031 | 180.0° | 179.9° |
| C04 | N03 | C02 | O17 | 0.3° | 4.9° |
| C04 | N03 | C02 | C01 | 175.8° | 175.0° |
| N03 | C04 | C05 | H052 | 178.5° | 53.0° |
| N03 | C04 | C05 | H051 | 59.7° | 67.0° |
| CL15 | C14 | C16 | H161 | 1.0° | 0.0° |
| N03 | C02 | O17 | C01 | 175.5° | 179.9° |
| N03 | C02 | C01 | C18 | 3.6° | 0.1° |
| N03 | C02 | C01 | C83 | 174.2° | 179.8° |
| C02 | N03 | C04 | H041 | 15.5° | 31.5° |
| O17 | C02 | C01 | C18 | 179.3° | 180.0° |
| O17 | C02 | C01 | C83 | 1.4° | 0.3° |
| O17 | C02 | N03 | H031 | 179.7° | 175.0° |
| C02 | C01 | C18 | C83 | 178.3° | 179.7° |
| C02 | C01 | C18 | N19 | 177.2° | 179.7° |
| C02 | C01 | C83 | C84 | 1.7° | 0.2° |
| C02 | C01 | C83 | C20 | 176.4° | 179.7° |
| C02 | C01 | C18 | H181 | 2.8° | 0.3° |
| C01 | C02 | N03 | H031 | 4.1° | 5.1° |
| C01 | C18 | N19 | H181 | 180.0° | 179.9° |
| C18 | C01 | C83 | C84 | 179.8° | 179.9° |
| C18 | C01 | C83 | C20 | 1.7° | 0.0° |
| C01 | C18 | N19 | C20 | 0.2° | 0.0° |
| C01 | C18 | N19 | H191 | 179.8° | 180.0° |
| C83 | C01 | C18 | N19 | 1.1° | 0.0° |
| C01 | C83 | C84 | C90 | 70.7° | 90.2° |
| C01 | C83 | C84 | C20 | 177.9° | 179.9° |
| C01 | C83 | C84 | C85 | 107.0° | 90.1° |
| C01 | C83 | C20 | N19 | 1.6° | 0.0° |
| C01 | C83 | C20 | C21 | 178.9° | 179.9° |
| C83 | C01 | C18 | H181 | 178.9° | 179.9° |
| F91 | C90 | C89 | C84 | 178.5° | 179.4° |
| F91 | C90 | C89 | C87 | 178.5° | 180.0° |
| F91 | C90 | C84 | C83 | 0.2° | 0.3° |
| F91 | C90 | C84 | C85 | 177.9° | 180.0° |
| F91 | C90 | C89 | H891 | 1.5° | 0.4° |
| C18 | N19 | C20 | C83 | 0.8° | 0.0° |
| C18 | N19 | C20 | H191 | 180.0° | 180.0° |
| C18 | N19 | C20 | C21 | 179.5° | 179.9° |
| C90 | C89 | C87 | H891 | 180.0° | 179.6° |
| C89 | C90 | C84 | C83 | 178.3° | 179.7° |
| C89 | C90 | C84 | C85 | 0.6° | 0.6° |
| C90 | C89 | C87 | CL88 | 179.9° | 179.7° |
| C90 | C89 | C87 | C86 | 0.5° | 0.3° |
| C84 | C90 | C89 | C87 | 0.0° | 0.6° |
| C90 | C84 | C83 | C85 | 177.7° | 179.7° |
| C90 | C84 | C83 | C20 | 111.5° | 89.7° |
| C90 | C84 | C85 | C86 | 0.6° | 0.3° |
| C90 | C84 | C85 | H851 | 179.4° | 179.7° |
| C84 | C90 | C89 | H891 | 179.9° | 179.7° |
| C89 | C87 | CL88 | C86 | 179.4° | 180.0° |
| C89 | C87 | C86 | C85 | 0.5° | 0.0° |
| C89 | C87 | C86 | H861 | 179.5° | 180.0° |
| C84 | C83 | C20 | N19 | 179.7° | 179.9° |
| C83 | C84 | C85 | C86 | 178.3° | 180.0° |
| C84 | C83 | C20 | C21 | 0.8° | 0.0° |
| C83 | C84 | C85 | H851 | 1.7° | 0.0° |
| C20 | C83 | C84 | C85 | 70.8° | 90.0° |
| C83 | C20 | N19 | C21 | 179.6° | 179.9° |
| C83 | C20 | C21 | C22 | 6.8° | 180.0° |
| C83 | C20 | C21 | H211 | 173.2° | 0.0° |
| C83 | C20 | N19 | H191 | 179.1° | 180.0° |
| C84 | C85 | C86 | C87 | 0.0° | 0.0° |
| C84 | C85 | C86 | H851 | 180.0° | 180.0° |
| C84 | C85 | C86 | H861 | 180.0° | 180.0° |
| N19 | C20 | C21 | C22 | 172.7° | 0.1° |
| C20 | N19 | C18 | H181 | 179.8° | 179.9° |
| N19 | C20 | C21 | H211 | 7.3° | 179.9° |
| CL88 | C87 | C86 | C85 | 179.9° | 180.0° |
| CL88 | C87 | C86 | H861 | 0.1° | 0.0° |
| CL88 | C87 | C89 | H891 | 0.2° | 0.1° |
| C87 | C86 | C85 | H861 | 180.0° | 180.0° |
| C87 | C86 | C85 | H851 | 180.0° | 180.0° |
| C86 | C87 | C89 | H891 | 179.5° | 180.0° |
| C20 | C21 | C22 | H211 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 176.6° | 180.0° |
| C20 | C21 | C22 | H221 | 3.4° | 0.0° |
| C21 | C20 | N19 | H191 | 0.5° | 0.1° |
| C21 | C22 | C23 | H221 | 180.0° | 180.0° |
| C21 | C22 | C23 | N25 | 179.4° | 180.0° |
| C21 | C22 | C23 | O24 | 1.7° | 0.1° |
| C22 | C23 | N25 | O24 | 177.7° | 179.9° |
| C22 | C23 | N25 | C26 | 179.4° | 180.0° |
| C23 | C22 | C21 | H211 | 3.4° | 0.0° |
| C22 | C23 | N25 | H251 | 0.6° | 0.1° |
| C23 | N25 | C26 | H251 | 180.0° | 180.0° |
| C23 | N25 | C26 | C27 | 161.8° | 180.0° |
| N25 | C23 | C22 | H221 | 0.6° | 0.0° |
| C23 | N25 | C26 | H262 | 41.2° | 60.0° |
| C23 | N25 | C26 | H261 | 77.7° | 60.0° |
| O24 | C23 | N25 | C26 | 1.6° | 0.0° |
| O24 | C23 | C22 | H221 | 178.2° | 180.0° |
| O24 | C23 | N25 | H251 | 178.3° | 180.0° |
| N25 | C26 | C27 | H262 | 120.6° | 120.0° |
| N25 | C26 | C27 | H261 | 120.6° | 120.0° |
| N25 | C26 | C27 | O28 | 62.0° | 65.0° |
| N25 | C26 | H262 | H261 | 118.2° | 120.0° |
| N25 | C26 | C27 | H271 | 177.7° | 175.0° |
| N25 | C26 | C27 | H272 | 58.4° | 55.0° |
| C26 | C27 | O28 | H271 | 120.3° | 120.0° |
| C26 | C27 | O28 | H272 | 120.3° | 119.9° |
| C26 | C27 | O28 | C29 | 139.5° | 180.0° |
| C27 | C26 | H262 | H261 | 118.2° | 120.0° |
| C26 | C27 | H271 | H272 | 119.0° | 119.9° |
| C27 | C26 | N25 | H251 | 18.2° | 0.0° |
| C27 | O28 | C29 | C30 | 73.6° | 180.0° |
| O28 | C27 | C26 | H262 | 58.6° | 175.0° |
| O28 | C27 | C26 | H261 | 177.4° | 55.0° |
| O28 | C27 | H271 | H272 | 119.0° | 120.1° |
| C27 | O28 | C29 | H292 | 166.0° | 60.0° |
| C27 | O28 | C29 | H291 | 46.7° | 60.0° |
| O28 | C29 | C30 | H292 | 120.4° | 120.0° |
| O28 | C29 | C30 | H291 | 120.4° | 120.0° |
| O28 | C29 | C30 | O31 | 159.0° | 65.0° |
| C29 | O28 | C27 | H271 | 19.2° | 60.0° |
| C29 | O28 | C27 | H272 | 100.1° | 60.0° |
| O28 | C29 | H292 | H291 | 118.8° | 120.0° |
| O28 | C29 | C30 | H301 | 38.6° | 175.0° |
| O28 | C29 | C30 | H302 | 80.6° | 55.0° |
| C29 | C30 | O31 | H301 | 120.4° | 120.0° |
| C29 | C30 | O31 | H302 | 120.4° | 120.0° |
| C29 | C30 | O31 | C32 | 79.0° | 180.0° |
| C30 | C29 | H292 | H291 | 118.9° | 120.0° |
| C29 | C30 | H301 | H302 | 118.8° | 120.0° |
| C30 | O31 | C32 | C33 | 140.5° | 179.9° |
| O31 | C30 | C29 | H292 | 80.6° | 175.0° |
| O31 | C30 | C29 | H291 | 38.7° | 55.0° |
| O31 | C30 | H301 | H302 | 118.8° | 120.0° |
| C30 | O31 | C32 | H322 | 20.4° | 60.0° |
| C30 | O31 | C32 | H321 | 99.4° | 60.0° |
| O31 | C32 | C33 | H322 | 120.1° | 120.0° |
| O31 | C32 | C33 | H321 | 120.1° | 120.1° |
| O31 | C32 | C33 | O34 | 62.7° | 65.1° |
| C32 | O31 | C30 | H301 | 41.4° | 60.0° |
| C32 | O31 | C30 | H302 | 160.6° | 60.0° |
| O31 | C32 | H322 | H321 | 119.8° | 120.0° |
| O31 | C32 | C33 | H331 | 177.2° | 175.0° |
| O31 | C32 | C33 | H332 | 57.5° | 54.9° |
| C32 | C33 | O34 | H331 | 120.1° | 120.0° |
| C32 | C33 | O34 | H332 | 120.1° | 120.0° |
| C32 | C33 | O34 | C35 | 162.1° | 180.0° |
| C33 | C32 | H322 | H321 | 119.8° | 120.0° |
| C32 | C33 | H331 | H332 | 119.6° | 120.1° |
| C33 | O34 | C35 | C36 | 52.3° | 180.0° |
| O34 | C33 | C32 | H322 | 57.4° | 175.0° |
| O34 | C33 | C32 | H321 | 177.2° | 55.0° |
| O34 | C33 | H331 | H332 | 119.6° | 120.0° |
| C33 | O34 | C35 | H351 | 68.4° | 60.0° |
| C33 | O34 | C35 | H352 | 172.9° | 60.0° |
| O34 | C35 | C36 | H351 | 120.7° | 120.0° |
| O34 | C35 | C36 | H352 | 120.7° | 120.0° |
| O34 | C35 | C36 | O37 | 163.6° | 64.9° |
| C35 | O34 | C33 | H331 | 77.7° | 60.0° |
| C35 | O34 | C33 | H332 | 42.0° | 60.0° |
| O34 | C35 | H351 | H352 | 117.9° | 120.0° |
| O34 | C35 | C36 | H361 | 43.7° | 175.0° |
| O34 | C35 | C36 | H362 | 76.5° | 55.0° |
| C35 | C36 | O37 | H361 | 119.9° | 120.0° |
| C35 | C36 | O37 | H362 | 119.9° | 119.9° |
| C35 | C36 | O37 | C38 | 109.9° | 180.0° |
| C36 | C35 | H351 | H352 | 117.9° | 120.0° |
| C35 | C36 | H361 | H362 | 120.4° | 120.0° |
| C36 | O37 | C38 | C39 | 111.3° | 180.0° |
| O37 | C36 | C35 | H351 | 75.7° | 175.1° |
| O37 | C36 | C35 | H352 | 42.9° | 55.1° |
| O37 | C36 | H361 | H362 | 120.3° | 120.0° |
| C36 | O37 | C38 | H382 | 8.8° | 60.1° |
| C36 | O37 | C38 | H381 | 128.7° | 59.9° |
| O37 | C38 | C39 | H382 | 120.0° | 120.0° |
| O37 | C38 | C39 | H381 | 120.0° | 120.0° |
| O37 | C38 | C39 | O40 | 84.4° | 65.0° |
| C38 | O37 | C36 | H361 | 130.3° | 60.0° |
| C38 | O37 | C36 | H362 | 10.1° | 60.1° |
| O37 | C38 | H382 | H381 | 119.8° | 120.0° |
| O37 | C38 | C39 | H391 | 155.1° | 175.0° |
| O37 | C38 | C39 | H392 | 36.0° | 54.9° |
| C38 | C39 | O40 | H391 | 120.5° | 120.0° |
| C38 | C39 | O40 | H392 | 120.4° | 119.9° |
| C38 | C39 | O40 | C41 | 87.5° | 180.0° |
| C39 | C38 | H382 | H381 | 119.9° | 120.0° |
| C38 | C39 | H391 | H392 | 118.7° | 120.0° |
| C39 | O40 | C41 | C42 | 175.7° | 180.0° |
| O40 | C39 | C38 | H382 | 35.6° | 175.0° |
| O40 | C39 | C38 | H381 | 155.6° | 55.0° |
| O40 | C39 | H391 | H392 | 118.7° | 120.1° |
| C39 | O40 | C41 | H412 | 56.1° | 60.0° |
| C39 | O40 | C41 | H411 | 64.7° | 60.0° |
| O40 | C41 | C42 | H412 | 119.6° | 120.0° |
| O40 | C41 | C42 | H411 | 119.6° | 120.0° |
| O40 | C41 | C42 | O43 | 171.0° | 65.0° |
| C41 | O40 | C39 | H391 | 33.0° | 60.0° |
| C41 | O40 | C39 | H392 | 152.1° | 60.0° |
| O40 | C41 | H412 | H411 | 121.2° | 120.0° |
| O40 | C41 | C42 | H421 | 50.8° | 175.0° |
| O40 | C41 | C42 | H422 | 68.8° | 55.0° |
| C41 | C42 | O43 | H421 | 120.2° | 120.0° |
| C41 | C42 | O43 | H422 | 120.3° | 120.0° |
| C41 | C42 | O43 | C44 | 179.6° | 180.0° |
| C42 | C41 | H412 | H411 | 121.2° | 120.0° |
| C41 | C42 | H421 | H422 | 119.2° | 120.0° |
| C42 | O43 | C44 | C45 | 86.6° | 180.0° |
| O43 | C42 | C41 | H412 | 69.4° | 175.0° |
| O43 | C42 | C41 | H411 | 51.4° | 55.0° |
| O43 | C42 | H421 | H422 | 119.2° | 120.0° |
| C42 | O43 | C44 | H442 | 33.6° | 60.0° |
| C42 | O43 | C44 | H441 | 153.2° | 60.0° |
| O43 | C44 | C45 | H442 | 120.2° | 120.0° |
| O43 | C44 | C45 | H441 | 120.2° | 120.0° |
| O43 | C44 | C45 | O46 | 171.4° | 65.0° |
| C44 | O43 | C42 | H421 | 60.2° | 60.0° |
| C44 | O43 | C42 | H422 | 59.3° | 60.0° |
| O43 | C44 | H442 | H441 | 119.4° | 120.0° |
| O43 | C44 | C45 | H451 | 68.6° | 175.0° |
| O43 | C44 | C45 | H452 | 51.4° | 55.0° |
| C44 | C45 | O46 | H451 | 120.0° | 120.1° |
| C44 | C45 | O46 | H452 | 120.0° | 120.0° |
| C44 | C45 | O46 | C47 | 158.5° | 180.0° |
| C45 | C44 | H442 | H441 | 119.4° | 120.0° |
| C44 | C45 | H451 | H452 | 120.1° | 120.0° |
| C45 | O46 | C47 | C48 | 65.0° | 180.0° |
| O46 | C45 | C44 | H442 | 51.2° | 175.0° |
| O46 | C45 | C44 | H441 | 68.4° | 55.0° |
| O46 | C45 | H451 | H452 | 120.0° | 119.9° |
| C45 | O46 | C47 | H472 | 174.3° | 60.0° |
| C45 | O46 | C47 | H471 | 55.8° | 60.0° |
| O46 | C47 | C48 | H472 | 120.7° | 120.0° |
| O46 | C47 | C48 | H471 | 120.8° | 120.0° |
| O46 | C47 | C48 | N49 | 160.0° | 64.9° |
| C47 | O46 | C45 | H451 | 38.5° | 59.9° |
| C47 | O46 | C45 | H452 | 81.5° | 60.0° |
| O46 | C47 | H472 | H471 | 117.8° | 120.0° |
| O46 | C47 | C48 | H481 | 39.8° | 175.0° |
| O46 | C47 | C48 | H482 | 79.8° | 55.0° |
| C47 | C48 | N49 | H481 | 120.2° | 120.0° |
| C47 | C48 | N49 | H482 | 120.2° | 120.0° |
| C47 | C48 | N49 | C50 | 81.6° | 180.0° |
| C48 | C47 | H472 | H471 | 117.7° | 120.0° |
| C47 | C48 | H481 | H482 | 119.4° | 120.0° |
| C47 | C48 | N49 | H491 | 98.4° | 0.1° |
| C48 | N49 | C50 | O82 | 0.7° | 0.1° |
| C48 | N49 | C50 | H491 | 180.0° | 179.9° |
| C48 | N49 | C50 | C51 | 175.9° | 180.0° |
| N49 | C48 | C47 | H472 | 79.2° | 175.0° |
| N49 | C48 | C47 | H471 | 39.3° | 55.0° |
| N49 | C48 | H481 | H482 | 119.5° | 120.0° |
| O82 | C50 | N49 | C51 | 176.6° | 180.0° |
| O82 | C50 | C51 | C52 | 3.5° | 0.0° |
| O82 | C50 | C51 | H511 | 176.5° | 180.0° |
| O82 | C50 | N49 | H491 | 179.4° | 180.0° |
| N49 | C50 | C51 | C52 | 172.9° | 180.0° |
| C50 | N49 | C48 | H481 | 158.3° | 60.0° |
| C50 | N49 | C48 | H482 | 38.6° | 60.0° |
| N49 | C50 | C51 | H511 | 7.1° | 0.0° |
| C50 | C51 | C52 | H511 | 180.0° | 179.9° |
| C50 | C51 | C52 | C53 | 175.9° | 180.0° |
| C50 | C51 | C52 | H521 | 4.1° | 0.1° |
| C51 | C50 | N49 | H491 | 4.0° | 0.0° |
| C51 | C52 | C53 | H521 | 180.0° | 179.9° |
| C51 | C52 | C53 | N81 | 170.7° | 0.0° |
| C51 | C52 | C53 | C54 | 8.3° | 179.7° |
| C52 | C53 | N81 | C54 | 179.2° | 179.8° |
| C52 | C53 | N81 | C80 | 179.9° | 179.9° |
| C52 | C53 | C54 | C55 | 1.8° | 0.0° |
| C52 | C53 | C54 | C63 | 179.6° | 179.9° |
| C53 | C52 | C51 | H511 | 4.1° | 0.1° |
| C52 | C53 | N81 | H811 | 0.1° | 0.0° |
| C56 | C57 | C58 | H571 | 180.0° | 179.9° |
| C57 | C56 | C55 | H561 | 180.0° | 180.0° |
| C56 | C57 | C58 | CL59 | 178.9° | 180.0° |
| C56 | C57 | C58 | C60 | 0.0° | 0.0° |
| C57 | C56 | C55 | C54 | 179.3° | 180.0° |
| C57 | C56 | C55 | C61 | 0.0° | 0.2° |
| C58 | C57 | C56 | C55 | 0.2° | 0.0° |
| C57 | C58 | CL59 | C60 | 179.0° | 180.0° |
| C57 | C58 | C60 | C61 | 0.4° | 0.3° |
| C58 | C57 | C56 | H561 | 179.8° | 180.0° |
| C57 | C58 | C60 | H601 | 179.6° | 180.0° |
| C53 | N81 | C80 | H811 | 180.0° | 179.9° |
| N81 | C53 | C54 | C55 | 179.1° | 179.8° |
| N81 | C53 | C54 | C63 | 1.3° | 0.2° |
| C53 | N81 | C80 | C63 | 0.2° | 0.3° |
| N81 | C53 | C52 | H521 | 9.4° | 180.0° |
| C53 | N81 | C80 | H801 | 179.8° | 179.8° |
| C53 | C54 | C55 | C56 | 68.0° | 90.2° |
| C54 | C53 | N81 | C80 | 0.7° | 0.3° |
| C53 | C54 | C55 | C63 | 177.4° | 179.9° |
| C53 | C54 | C55 | C61 | 112.8° | 90.1° |
| C53 | C54 | C63 | C80 | 1.5° | 0.0° |
| C53 | C54 | C63 | C64 | 176.6° | 179.9° |
| C54 | C53 | C52 | H521 | 171.7° | 0.3° |
| C54 | C53 | N81 | H811 | 179.3° | 179.7° |
| C56 | C55 | C54 | C61 | 179.2° | 179.7° |
| C56 | C55 | C54 | C63 | 109.4° | 89.7° |
| C56 | C55 | C61 | C60 | 0.5° | 0.5° |
| C56 | C55 | C61 | F62 | 177.9° | 179.7° |
| C55 | C56 | C57 | H571 | 179.8° | 180.0° |
| CL59 | C58 | C60 | C61 | 178.5° | 179.7° |
| CL59 | C58 | C57 | H571 | 1.1° | 0.0° |
| CL59 | C58 | C60 | H601 | 1.5° | 0.0° |
| C58 | C60 | C61 | C55 | 0.6° | 0.6° |
| C58 | C60 | C61 | H601 | 180.0° | 179.7° |
| C58 | C60 | C61 | F62 | 177.7° | 179.7° |
| C60 | C58 | C57 | H571 | 180.0° | 179.9° |
| N81 | C80 | C63 | C54 | 1.0° | 0.2° |
| N81 | C80 | C63 | H801 | 180.0° | 179.9° |
| N81 | C80 | C63 | C64 | 177.3° | 179.7° |
| C54 | C55 | C61 | C60 | 179.6° | 179.7° |
| C54 | C55 | C61 | F62 | 1.3° | 0.0° |
| C55 | C54 | C63 | C80 | 179.3° | 180.0° |
| C55 | C54 | C63 | C64 | 1.1° | 0.0° |
| C54 | C55 | C56 | H561 | 0.7° | 0.0° |
| C61 | C55 | C54 | C63 | 69.8° | 90.0° |
| C55 | C61 | C60 | F62 | 178.4° | 179.7° |
| C61 | C55 | C56 | H561 | 179.9° | 179.8° |
| C55 | C61 | C60 | H601 | 179.4° | 179.7° |
| C54 | C63 | C80 | C64 | 178.3° | 179.9° |
| C54 | C63 | C64 | O79 | 0.7° | 0.0° |
| C54 | C63 | C64 | N65 | 175.0° | 180.0° |
| C54 | C63 | C80 | H801 | 179.0° | 179.9° |
| F62 | C61 | C60 | H601 | 2.3° | 0.0° |
| C80 | C63 | C64 | O79 | 178.6° | 180.0° |
| C80 | C63 | C64 | N65 | 2.8° | 0.1° |
| C63 | C80 | N81 | H811 | 179.8° | 179.7° |
| C63 | C64 | O79 | N65 | 175.7° | 179.9° |
| C63 | C64 | N65 | C66 | 173.3° | 175.0° |
| C64 | C63 | C80 | H801 | 2.7° | 0.1° |
| C63 | C64 | N65 | H651 | 6.7° | 5.0° |
| O79 | C64 | N65 | C66 | 2.4° | 5.0° |
| O79 | C64 | N65 | H651 | 177.6° | 175.0° |
| C64 | N65 | C66 | H651 | 180.0° | 180.0° |
| C64 | N65 | C66 | C71 | 100.1° | 151.5° |
| C64 | N65 | C66 | C67 | 132.4° | 88.5° |
| C64 | N65 | C66 | H661 | 16.5° | 31.5° |
| CL77 | C76 | C78 | C74 | 178.7° | 179.8° |
| CL77 | C76 | C78 | C71 | 179.6° | 179.7° |
| CL77 | C76 | C74 | F75 | 1.0° | 0.0° |
| CL77 | C76 | C74 | C73 | 179.7° | 180.0° |
| CL77 | C76 | C78 | H781 | 0.4° | 0.2° |
| N65 | C66 | C71 | C78 | 25.4° | 40.3° |
| N65 | C66 | C71 | C67 | 128.6° | 120.0° |
| N65 | C66 | C71 | H661 | 117.0° | 120.0° |
| N65 | C66 | C67 | H661 | 116.4° | 120.0° |
| N65 | C66 | C71 | C72 | 157.0° | 140.0° |
| N65 | C66 | C67 | C68 | 68.5° | 173.5° |
| N65 | C66 | C67 | H671 | 52.0° | 53.5° |
| N65 | C66 | C67 | H672 | 170.9° | 66.5° |
| C76 | C78 | C71 | H781 | 180.0° | 179.5° |
| C76 | C78 | C71 | C66 | 176.9° | 179.7° |
| C76 | C78 | C71 | C72 | 0.7° | 0.6° |
| C78 | C76 | C74 | F75 | 177.7° | 179.8° |
| C78 | C76 | C74 | C73 | 1.6° | 0.2° |
| C71 | C78 | C76 | C74 | 0.9° | 0.5° |
| C78 | C71 | C66 | C72 | 177.6° | 179.7° |
| C78 | C71 | C66 | C67 | 103.3° | 79.7° |
| C78 | C71 | C72 | C73 | 1.6° | 0.3° |
| C78 | C71 | C66 | H661 | 142.3° | 160.3° |
| C78 | C71 | C72 | H721 | 178.4° | 179.7° |
| C76 | C74 | F75 | C73 | 179.3° | 180.0° |
| C76 | C74 | C73 | C72 | 0.7° | 0.0° |
| C76 | C74 | C73 | H731 | 179.3° | 180.0° |
| C74 | C76 | C78 | H781 | 179.1° | 180.0° |
| C71 | C66 | C67 | H661 | 114.5° | 120.0° |
| C66 | C71 | C72 | C73 | 176.1° | 180.0° |
| C71 | C66 | C67 | C68 | 162.4° | 66.5° |
| C71 | C66 | C67 | H671 | 77.0° | 173.5° |
| C71 | C66 | C67 | H672 | 41.8° | 53.5° |
| C66 | C71 | C72 | H721 | 3.9° | 0.0° |
| C66 | C71 | C78 | H781 | 3.1° | 0.2° |
| C71 | C66 | N65 | H651 | 79.8° | 28.5° |
| C67 | C66 | C71 | C72 | 74.3° | 100.0° |
| C66 | C67 | C68 | O70 | 97.2° | 7.8° |
| C66 | C67 | C68 | H671 | 120.6° | 120.0° |
| C66 | C67 | C68 | H672 | 120.6° | 120.0° |
| C66 | C67 | C68 | N69 | 82.8° | 172.3° |
| C66 | C67 | H671 | H672 | 118.2° | 120.0° |
| C67 | C66 | N65 | H651 | 47.6° | 91.5° |
| C71 | C72 | C73 | C74 | 0.9° | 0.0° |
| C71 | C72 | C73 | H721 | 180.0° | 180.0° |
| C72 | C71 | C66 | H661 | 40.1° | 20.0° |
| C71 | C72 | C73 | H731 | 179.1° | 179.9° |
| C72 | C71 | C78 | H781 | 179.3° | 179.9° |
| F75 | C74 | C73 | C72 | 178.6° | 180.0° |
| F75 | C74 | C73 | H731 | 1.4° | 0.0° |
| C74 | C73 | C72 | H731 | 180.0° | 179.9° |
| C74 | C73 | C72 | H721 | 179.1° | 180.0° |
| O70 | C68 | C67 | N69 | 180.0° | 180.0° |
| O70 | C68 | C67 | H671 | 23.4° | 112.2° |
| O70 | C68 | C67 | H672 | 142.2° | 127.7° |
| O70 | C68 | N69 | H691 | 0.0° | 180.0° |
| O70 | C68 | N69 | H692 | 180.0° | 0.0° |
| C68 | C67 | C66 | H661 | 47.9° | 53.6° |
| C68 | C67 | H671 | H672 | 118.2° | 120.0° |
| C67 | C68 | N69 | H691 | 179.9° | 0.0° |
| C67 | C68 | N69 | H692 | 0.0° | 180.0° |
| N69 | C68 | C67 | H671 | 156.6° | 67.8° |
| N69 | C68 | C67 | H672 | 37.7° | 52.3° |
| C68 | N69 | H691 | H692 | 180.0° | 180.0° |
| H041 | C04 | C05 | H052 | 64.3° | 67.0° |
| H041 | C04 | C05 | H051 | 176.9° | 173.0° |
| H041 | C04 | N03 | H031 | 164.6° | 148.6° |
| H101 | C10 | C11 | H111 | 0.7° | 0.0° |
| H181 | C18 | N19 | H191 | 0.2° | 0.0° |
| H211 | C21 | C22 | H221 | 176.6° | 180.0° |
| H262 | C26 | C27 | H271 | 61.7° | 55.0° |
| H262 | C26 | C27 | H272 | 178.9° | 65.0° |
| H262 | C26 | N25 | H251 | 138.8° | 120.0° |
| H261 | C26 | C27 | H271 | 57.1° | 65.0° |
| H261 | C26 | C27 | H272 | 62.2° | 175.0° |
| H261 | C26 | N25 | H251 | 102.4° | 120.0° |
| H292 | C29 | C30 | H301 | 159.0° | 55.0° |
| H292 | C29 | C30 | H302 | 39.8° | 65.0° |
| H291 | C29 | C30 | H301 | 81.7° | 65.0° |
| H291 | C29 | C30 | H302 | 159.1° | 175.0° |
| H322 | C32 | C33 | H331 | 62.8° | 55.0° |
| H322 | C32 | C33 | H332 | 177.5° | 65.0° |
| H321 | C32 | C33 | H331 | 57.1° | 64.9° |
| H321 | C32 | C33 | H332 | 62.6° | 175.0° |
| H351 | C35 | C36 | H361 | 164.4° | 55.0° |
| H351 | C35 | C36 | H362 | 44.2° | 65.0° |
| H352 | C35 | C36 | H361 | 77.0° | 65.0° |
| H352 | C35 | C36 | H362 | 162.8° | 175.0° |
| H382 | C38 | C39 | H391 | 84.8° | 55.0° |
| H382 | C38 | C39 | H392 | 156.1° | 65.0° |
| H381 | C38 | C39 | H391 | 35.1° | 65.0° |
| H381 | C38 | C39 | H392 | 84.0° | 175.0° |
| H412 | C41 | C42 | H421 | 170.4° | 55.0° |
| H412 | C41 | C42 | H422 | 50.8° | 65.0° |
| H411 | C41 | C42 | H421 | 68.8° | 65.0° |
| H411 | C41 | C42 | H422 | 171.7° | 175.0° |
| H442 | C44 | C45 | H451 | 171.2° | 54.9° |
| H442 | C44 | C45 | H452 | 68.8° | 65.0° |
| H441 | C44 | C45 | H451 | 51.5° | 65.1° |
| H441 | C44 | C45 | H452 | 171.6° | 175.0° |
| H472 | C47 | C48 | H481 | 160.6° | 55.0° |
| H472 | C47 | C48 | H482 | 40.9° | 65.0° |
| H471 | C47 | C48 | H481 | 80.9° | 65.0° |
| H471 | C47 | C48 | H482 | 159.4° | 175.0° |
| H481 | C48 | N49 | H491 | 21.7° | 119.9° |
| H482 | C48 | N49 | H491 | 141.4° | 120.0° |
| H511 | C51 | C52 | H521 | 175.9° | 180.0° |
| H561 | C56 | C57 | H571 | 0.2° | 0.1° |
| H661 | C66 | C67 | H671 | 168.5° | 66.4° |
| H661 | C66 | C67 | H672 | 72.7° | 173.5° |
| H661 | C66 | N65 | H651 | 163.6° | 148.5° |
| H721 | C72 | C73 | H731 | 0.9° | 0.1° |
| H801 | C80 | N81 | H811 | 0.2° | 0.1° |
| H851 | C85 | C86 | H861 | 0.0° | 0.0° |
