A1ANM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | C01 | sing | 1.47Å | 1.30Å | |
| C03 | N02 | sing | 1.47Å | 1.37Å | |
| N05 | C04 | sing | 1.47Å | 1.45Å | |
| C07 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.40Å | Aromatic |
| C09 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| F12 | C11 | sing | 1.35Å | 1.35Å | |
| C13 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| O17 | C16 | doub | 1.22Å | 1.19Å | |
| N18 | C16 | sing | 1.35Å | 1.46Å | |
| C19 | N18 | sing | 1.46Å | 1.47Å | |
| C20 | C19 | sing | 1.53Å | 1.54Å | |
| O21 | C20 | sing | 1.43Å | 1.40Å | |
| C22 | O21 | sing | 1.43Å | 1.41Å | |
| C23 | C22 | sing | 1.53Å | 1.54Å | |
| O24 | C23 | sing | 1.43Å | 1.41Å | |
| C25 | O24 | sing | 1.43Å | 1.41Å | |
| C26 | C25 | sing | 1.53Å | 1.53Å | |
| O27 | C26 | sing | 1.43Å | 1.41Å | |
| C28 | O27 | sing | 1.43Å | 1.40Å | |
| C29 | C28 | sing | 1.53Å | 1.53Å | |
| O30 | C29 | sing | 1.43Å | 1.40Å | |
| C31 | O30 | sing | 1.43Å | 1.40Å | |
| C32 | C31 | sing | 1.53Å | 1.53Å | |
| N33 | C32 | sing | 1.46Å | 1.45Å | |
| C34 | N33 | sing | 1.35Å | 1.44Å | |
| O35 | C34 | doub | 1.21Å | 1.20Å | |
| C36 | C34 | sing | 1.51Å | 1.56Å | |
| N37 | C36 | sing | 1.46Å | 1.46Å | |
| C38 | N37 | sing | 1.35Å | 1.33Å | Aromatic |
| C39 | C38 | doub | 1.37Å | 1.39Å | Aromatic |
| N41 | C40 | sing | 1.37Å | 1.31Å | Aromatic |
| C42 | N41 | sing | 1.35Å | 1.31Å | Aromatic |
| C43 | C42 | doub | 1.37Å | 1.37Å | Aromatic |
| O45 | C44 | doub | 1.22Å | 1.18Å | |
| N46 | C44 | sing | 1.35Å | 1.45Å | |
| C47 | N46 | sing | 1.47Å | 1.44Å | |
| C49 | C48 | sing | 1.51Å | 1.51Å | |
| O50 | C49 | doub | 1.21Å | 1.19Å | |
| N51 | C49 | sing | 1.35Å | 1.44Å | |
| C48 | C47 | sing | 1.53Å | 1.52Å | |
| C52 | C47 | sing | 1.51Å | 1.51Å | |
| C53 | C52 | doub | 1.38Å | 1.38Å | Aromatic |
| C54 | C53 | sing | 1.38Å | 1.38Å | Aromatic |
| CL55 | C54 | sing | 1.74Å | 1.77Å | |
| C56 | C54 | doub | 1.39Å | 1.39Å | Aromatic |
| F57 | C56 | sing | 1.35Å | 1.36Å | |
| C58 | C56 | sing | 1.38Å | 1.38Å | Aromatic |
| C59 | C58 | doub | 1.38Å | 1.38Å | Aromatic |
| C44 | C43 | sing | 1.47Å | 1.54Å | |
| C60 | C43 | sing | 1.47Å | 1.38Å | Aromatic |
| C61 | C60 | sing | 1.48Å | 1.41Å | |
| C62 | C61 | doub | 1.39Å | 1.38Å | Aromatic |
| C63 | C62 | sing | 1.38Å | 1.38Å | Aromatic |
| C64 | C63 | doub | 1.38Å | 1.38Å | Aromatic |
| CL65 | C64 | sing | 1.74Å | 1.78Å | |
| C66 | C64 | sing | 1.38Å | 1.37Å | Aromatic |
| C67 | C66 | doub | 1.38Å | 1.39Å | Aromatic |
| F68 | C67 | sing | 1.35Å | 1.37Å | |
| C40 | C39 | sing | 1.48Å | 1.40Å | |
| C69 | C39 | sing | 1.41Å | 1.38Å | Aromatic |
| N70 | C69 | doub | 1.31Å | 1.33Å | Aromatic |
| C16 | C15 | sing | 1.48Å | 1.54Å | |
| C71 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.48Å | 1.41Å | |
| C72 | C09 | sing | 1.39Å | 1.39Å | Aromatic |
| C73 | C72 | doub | 1.38Å | 1.42Å | Aromatic |
| N74 | C73 | sing | 1.40Å | 1.44Å | |
| C75 | N74 | sing | 1.35Å | 1.45Å | |
| O76 | C75 | doub | 1.22Å | 1.18Å | |
| C77 | C75 | sing | 1.47Å | 1.52Å | |
| F80 | C79 | sing | 1.40Å | 1.36Å | |
| F81 | C79 | sing | 1.40Å | 1.37Å | |
| F82 | C79 | sing | 1.40Å | 1.35Å | |
| C79 | C78 | sing | 1.51Å | 1.51Å | |
| C83 | C78 | doub | 1.36Å | 1.49Å | |
| C84 | C83 | sing | 1.41Å | 1.53Å | |
| O85 | C84 | doub | 1.22Å | 1.18Å | |
| N86 | C84 | sing | 1.35Å | 1.47Å | |
| C78 | C77 | sing | 1.42Å | 1.46Å | |
| C87 | C77 | doub | 1.38Å | 1.53Å | |
| C06 | N05 | sing | 1.40Å | 1.46Å | |
| C88 | N05 | sing | 1.47Å | 1.46Å | |
| C89 | C88 | sing | 1.53Å | 1.56Å | |
| C90 | C89 | sing | 1.53Å | 1.58Å | |
| C04 | C03 | sing | 1.53Å | 1.57Å | |
| C91 | C03 | sing | 1.53Å | 1.58Å | |
| N02 | C89 | sing | 1.47Å | 1.39Å | |
| C06 | C73 | sing | 1.40Å | 1.36Å | Aromatic |
| C10 | C71 | sing | 1.39Å | 1.38Å | Aromatic |
| N37 | N70 | sing | 1.40Å | 1.36Å | Aromatic |
| C40 | C60 | doub | 1.38Å | 1.38Å | Aromatic |
| C52 | C59 | sing | 1.38Å | 1.39Å | Aromatic |
| C61 | C67 | sing | 1.40Å | 1.39Å | Aromatic |
| N86 | C87 | sing | 1.35Å | 1.47Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C36 | H361 | sing | 1.09Å | 1.10Å | |
| C36 | H362 | sing | 1.09Å | 1.10Å | |
| C38 | H381 | sing | 1.08Å | 1.08Å | |
| C42 | H421 | sing | 1.08Å | 1.08Å | |
| C47 | H471 | sing | 1.09Å | 1.10Å | |
| C48 | H481 | sing | 1.09Å | 1.10Å | |
| C48 | H482 | sing | 1.09Å | 1.10Å | |
| C53 | H531 | sing | 1.08Å | 1.08Å | |
| C58 | H581 | sing | 1.08Å | 1.08Å | |
| C59 | H591 | sing | 1.08Å | 1.08Å | |
| C62 | H621 | sing | 1.08Å | 1.08Å | |
| C63 | H631 | sing | 1.08Å | 1.08Å | |
| C66 | H661 | sing | 1.08Å | 1.08Å | |
| C69 | H691 | sing | 1.08Å | 1.08Å | |
| C71 | H711 | sing | 1.08Å | 1.08Å | |
| C72 | H721 | sing | 1.08Å | 1.08Å | |
| C83 | H831 | sing | 1.08Å | 1.08Å | |
| C87 | H871 | sing | 1.08Å | 1.08Å | |
| C88 | H881 | sing | 1.09Å | 1.10Å | |
| C88 | H882 | sing | 1.09Å | 1.10Å | |
| C89 | H891 | sing | 1.09Å | 1.10Å | |
| C90 | H901 | sing | 1.09Å | 1.10Å | |
| C90 | H903 | sing | 1.09Å | 1.10Å | |
| C90 | H902 | sing | 1.09Å | 1.10Å | |
| C91 | H911 | sing | 1.09Å | 1.10Å | |
| C91 | H912 | sing | 1.09Å | 1.10Å | |
| C91 | H913 | sing | 1.09Å | 1.10Å | |
| N18 | H181 | sing | 0.97Å | 1.00Å | |
| N33 | H331 | sing | 0.97Å | 1.00Å | |
| N41 | H411 | sing | 0.97Å | 1.00Å | |
| N46 | H461 | sing | 0.97Å | 1.00Å | |
| N51 | H511 | sing | 0.97Å | 1.00Å | |
| N51 | H512 | sing | 0.97Å | 1.00Å | |
| N74 | H741 | sing | 0.97Å | 1.00Å | |
| N86 | H861 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 109.0° | 111.0° |
| C01 | N02 | C89 | 110.2° | 111.0° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| N02 | C01 | H011 | 109.4° | 109.5° |
| N02 | C01 | H013 | 109.5° | 109.5° |
| N02 | C03 | C04 | 112.7° | 109.4° |
| N02 | C03 | C91 | 113.0° | 109.5° |
| C03 | N02 | C89 | 111.5° | 110.9° |
| N02 | C03 | H031 | 110.7° | 109.5° |
| C04 | N05 | C06 | 119.5° | 111.0° |
| C04 | N05 | C88 | 108.6° | 110.9° |
| N05 | C04 | C03 | 113.6° | 109.4° |
| N05 | C04 | H042 | 108.4° | 109.5° |
| N05 | C04 | H041 | 108.4° | 109.5° |
| C06 | C07 | C08 | 120.1° | 120.1° |
| C07 | C06 | N05 | 122.2° | 120.0° |
| C07 | C06 | C73 | 120.6° | 120.0° |
| C06 | C07 | H071 | 120.0° | 119.9° |
| C07 | C08 | C09 | 119.9° | 120.1° |
| C08 | C07 | H071 | 119.9° | 119.9° |
| C07 | C08 | H081 | 120.1° | 120.0° |
| C08 | C09 | C10 | 122.9° | 120.0° |
| C08 | C09 | C72 | 119.2° | 120.0° |
| C09 | C08 | H081 | 120.0° | 120.0° |
| C10 | C11 | F12 | 121.8° | 119.9° |
| C10 | C11 | C13 | 119.9° | 120.1° |
| C11 | C10 | C09 | 126.4° | 120.1° |
| C11 | C10 | C71 | 120.0° | 119.9° |
| F12 | C11 | C13 | 118.2° | 119.9° |
| C11 | C13 | C14 | 119.8° | 120.3° |
| C11 | C13 | H131 | 120.1° | 119.9° |
| C13 | C14 | C15 | 119.8° | 120.1° |
| C14 | C13 | H131 | 120.1° | 119.8° |
| C13 | C14 | H141 | 120.1° | 119.9° |
| C14 | C15 | C16 | 121.1° | 120.1° |
| C14 | C15 | C71 | 120.3° | 119.9° |
| C15 | C14 | H141 | 120.1° | 119.9° |
| O17 | C16 | N18 | 123.1° | 120.0° |
| O17 | C16 | C15 | 118.9° | 120.0° |
| C16 | N18 | C19 | 123.0° | 120.0° |
| N18 | C16 | C15 | 118.0° | 120.0° |
| C16 | N18 | H181 | 118.5° | 120.0° |
| N18 | C19 | C20 | 113.5° | 109.5° |
| N18 | C19 | H191 | 108.5° | 109.5° |
| N18 | C19 | H192 | 108.5° | 109.5° |
| C19 | N18 | H181 | 118.5° | 120.0° |
| C19 | C20 | O21 | 107.2° | 109.4° |
| C20 | C19 | H191 | 108.5° | 109.4° |
| C20 | C19 | H192 | 108.5° | 109.4° |
| C19 | C20 | H202 | 110.1° | 109.5° |
| C19 | C20 | H201 | 110.0° | 109.4° |
| C20 | O21 | C22 | 115.8° | 114.0° |
| O21 | C20 | H202 | 110.1° | 109.5° |
| O21 | C20 | H201 | 110.1° | 109.5° |
| O21 | C22 | C23 | 107.6° | 109.5° |
| O21 | C22 | H222 | 109.9° | 109.5° |
| O21 | C22 | H221 | 110.0° | 109.5° |
| C22 | C23 | O24 | 108.0° | 109.5° |
| C23 | C22 | H222 | 109.9° | 109.5° |
| C23 | C22 | H221 | 109.9° | 109.5° |
| C22 | C23 | H231 | 109.8° | 109.5° |
| C22 | C23 | H232 | 109.8° | 109.4° |
| C23 | O24 | C25 | 114.1° | 114.0° |
| O24 | C23 | H231 | 109.9° | 109.4° |
| O24 | C23 | H232 | 109.8° | 109.5° |
| O24 | C25 | C26 | 106.8° | 109.5° |
| O24 | C25 | H251 | 110.1° | 109.5° |
| O24 | C25 | H252 | 110.2° | 109.5° |
| C25 | C26 | O27 | 107.2° | 109.5° |
| C26 | C25 | H251 | 110.1° | 109.5° |
| C26 | C25 | H252 | 110.1° | 109.4° |
| C25 | C26 | H262 | 110.0° | 109.5° |
| C25 | C26 | H261 | 110.1° | 109.4° |
| C26 | O27 | C28 | 114.4° | 114.0° |
| O27 | C26 | H262 | 110.0° | 109.5° |
| O27 | C26 | H261 | 110.0° | 109.5° |
| O27 | C28 | C29 | 107.1° | 109.5° |
| O27 | C28 | H282 | 110.1° | 109.5° |
| O27 | C28 | H281 | 110.0° | 109.4° |
| C28 | C29 | O30 | 109.4° | 109.5° |
| C29 | C28 | H282 | 110.1° | 109.5° |
| C29 | C28 | H281 | 110.0° | 109.5° |
| C28 | C29 | H292 | 109.5° | 109.4° |
| C28 | C29 | H291 | 109.5° | 109.5° |
| C29 | O30 | C31 | 113.6° | 114.0° |
| O30 | C29 | H292 | 109.5° | 109.5° |
| O30 | C29 | H291 | 109.5° | 109.5° |
| O30 | C31 | C32 | 109.0° | 109.4° |
| O30 | C31 | H311 | 109.6° | 109.5° |
| O30 | C31 | H312 | 109.6° | 109.5° |
| C31 | C32 | N33 | 108.3° | 109.5° |
| C32 | C31 | H311 | 109.6° | 109.5° |
| C32 | C31 | H312 | 109.6° | 109.5° |
| C31 | C32 | H322 | 109.8° | 109.4° |
| C31 | C32 | H321 | 109.8° | 109.5° |
| C32 | N33 | C34 | 121.1° | 120.0° |
| N33 | C32 | H322 | 109.8° | 109.4° |
| N33 | C32 | H321 | 109.7° | 109.5° |
| C32 | N33 | H331 | 119.4° | 120.0° |
| N33 | C34 | O35 | 120.3° | 120.0° |
| N33 | C34 | C36 | 117.8° | 120.0° |
| C34 | N33 | H331 | 119.4° | 120.0° |
| O35 | C34 | C36 | 122.0° | 120.0° |
| C34 | C36 | N37 | 106.1° | 109.5° |
| C34 | C36 | H361 | 110.3° | 109.5° |
| C34 | C36 | H362 | 110.3° | 109.4° |
| C36 | N37 | C38 | 125.3° | 125.9° |
| C36 | N37 | N70 | 124.1° | 125.9° |
| N37 | C36 | H361 | 110.3° | 109.5° |
| N37 | C36 | H362 | 110.3° | 109.4° |
| N37 | C38 | C39 | 106.2° | 107.6° |
| C38 | N37 | N70 | 110.6° | 108.3° |
| N37 | C38 | H381 | 126.9° | 126.2° |
| C38 | C39 | C40 | 127.0° | 126.3° |
| C38 | C39 | C69 | 107.2° | 107.5° |
| C39 | C38 | H381 | 126.9° | 126.2° |
| C40 | N41 | C42 | 110.5° | 110.4° |
| N41 | C40 | C39 | 125.6° | 125.9° |
| N41 | C40 | C60 | 109.1° | 108.2° |
| C40 | N41 | H411 | 124.8° | 124.8° |
| N41 | C42 | C43 | 107.7° | 109.1° |
| N41 | C42 | H421 | 126.1° | 125.4° |
| C42 | N41 | H411 | 124.7° | 124.8° |
| C42 | C43 | C44 | 125.5° | 126.9° |
| C42 | C43 | C60 | 107.7° | 106.4° |
| C43 | C42 | H421 | 126.1° | 125.4° |
| O45 | C44 | N46 | 121.4° | 120.0° |
| O45 | C44 | C43 | 120.3° | 120.0° |
| C44 | N46 | C47 | 118.5° | 120.0° |
| N46 | C44 | C43 | 118.3° | 120.0° |
| C44 | N46 | H461 | 120.8° | 120.0° |
| N46 | C47 | C48 | 107.1° | 109.4° |
| N46 | C47 | C52 | 110.8° | 109.5° |
| N46 | C47 | H471 | 110.5° | 109.5° |
| C47 | N46 | H461 | 120.7° | 120.1° |
| C48 | C49 | O50 | 119.7° | 120.1° |
| C48 | C49 | N51 | 119.3° | 120.0° |
| C49 | C48 | C47 | 113.6° | 109.4° |
| C49 | C48 | H481 | 108.4° | 109.4° |
| C49 | C48 | H482 | 108.4° | 109.5° |
| O50 | C49 | N51 | 121.0° | 120.0° |
| C49 | N51 | H511 | 120.0° | 120.0° |
| C49 | N51 | H512 | 120.0° | 120.0° |
| C48 | C47 | C52 | 109.4° | 109.4° |
| C48 | C47 | H471 | 109.5° | 109.5° |
| C47 | C48 | H481 | 108.4° | 109.5° |
| C47 | C48 | H482 | 108.4° | 109.5° |
| C47 | C52 | C53 | 120.3° | 120.0° |
| C47 | C52 | C59 | 118.4° | 119.9° |
| C52 | C47 | H471 | 109.6° | 109.5° |
| C52 | C53 | C54 | 118.6° | 120.0° |
| C53 | C52 | C59 | 121.3° | 120.1° |
| C52 | C53 | H531 | 120.7° | 120.0° |
| C53 | C54 | CL55 | 119.4° | 120.1° |
| C53 | C54 | C56 | 120.8° | 119.9° |
| C54 | C53 | H531 | 120.7° | 120.0° |
| CL55 | C54 | C56 | 119.9° | 120.0° |
| C54 | C56 | F57 | 120.7° | 120.0° |
| C54 | C56 | C58 | 119.8° | 119.9° |
| F57 | C56 | C58 | 119.5° | 120.0° |
| C56 | C58 | C59 | 120.3° | 120.0° |
| C56 | C58 | H581 | 119.8° | 120.0° |
| C58 | C59 | C52 | 119.2° | 120.0° |
| C59 | C58 | H581 | 119.9° | 120.0° |
| C58 | C59 | H591 | 120.4° | 120.0° |
| C44 | C43 | C60 | 126.8° | 126.8° |
| C43 | C60 | C61 | 127.8° | 127.1° |
| C43 | C60 | C40 | 104.9° | 105.9° |
| C60 | C61 | C62 | 117.4° | 120.1° |
| C61 | C60 | C40 | 127.2° | 127.0° |
| C60 | C61 | C67 | 122.7° | 120.1° |
| C61 | C62 | C63 | 119.9° | 119.9° |
| C62 | C61 | C67 | 119.9° | 119.8° |
| C61 | C62 | H621 | 120.0° | 120.1° |
| C62 | C63 | C64 | 119.8° | 120.1° |
| C63 | C62 | H621 | 120.1° | 120.0° |
| C62 | C63 | H631 | 120.1° | 119.9° |
| C63 | C64 | CL65 | 119.2° | 119.8° |
| C63 | C64 | C66 | 121.5° | 120.3° |
| C64 | C63 | H631 | 120.1° | 120.0° |
| CL65 | C64 | C66 | 119.3° | 119.8° |
| C64 | C66 | C67 | 118.4° | 120.1° |
| C64 | C66 | H661 | 120.8° | 120.0° |
| C66 | C67 | F68 | 118.5° | 120.1° |
| C66 | C67 | C61 | 120.6° | 119.8° |
| C67 | C66 | H661 | 120.8° | 120.0° |
| F68 | C67 | C61 | 120.9° | 120.1° |
| C40 | C39 | C69 | 125.8° | 126.2° |
| C39 | C40 | C60 | 125.3° | 125.9° |
| C39 | C69 | N70 | 108.3° | 108.1° |
| C39 | C69 | H691 | 125.9° | 126.0° |
| C69 | N70 | N37 | 107.8° | 108.6° |
| N70 | C69 | H691 | 125.8° | 125.9° |
| C16 | C15 | C71 | 118.6° | 120.0° |
| C15 | C71 | C10 | 120.1° | 119.7° |
| C15 | C71 | H711 | 120.0° | 120.1° |
| C10 | C09 | C72 | 117.7° | 120.0° |
| C09 | C10 | C71 | 113.6° | 120.0° |
| C09 | C72 | C73 | 120.3° | 119.9° |
| C09 | C72 | H721 | 119.9° | 120.1° |
| C72 | C73 | N74 | 115.9° | 120.1° |
| C72 | C73 | C06 | 119.8° | 119.9° |
| C73 | C72 | H721 | 119.8° | 120.0° |
| C73 | N74 | C75 | 121.0° | 120.0° |
| N74 | C73 | C06 | 123.8° | 120.0° |
| C73 | N74 | H741 | 119.5° | 120.0° |
| N74 | C75 | O76 | 122.3° | 120.0° |
| N74 | C75 | C77 | 113.1° | 120.0° |
| C75 | N74 | H741 | 119.5° | 120.0° |
| O76 | C75 | C77 | 124.5° | 120.0° |
| C75 | C77 | C78 | 128.0° | 120.3° |
| C75 | C77 | C87 | 111.4° | 120.3° |
| F80 | C79 | F81 | 109.8° | 109.4° |
| F80 | C79 | F82 | 111.0° | 109.5° |
| F80 | C79 | C78 | 108.5° | 109.5° |
| F81 | C79 | F82 | 109.5° | 109.5° |
| F81 | C79 | C78 | 109.5° | 109.5° |
| F82 | C79 | C78 | 108.5° | 109.5° |
| C79 | C78 | C83 | 122.2° | 120.5° |
| C79 | C78 | C77 | 118.5° | 120.5° |
| C78 | C83 | C84 | 120.0° | 119.5° |
| C83 | C78 | C77 | 119.2° | 119.0° |
| C78 | C83 | H831 | 120.0° | 120.2° |
| C83 | C84 | O85 | 122.1° | 119.7° |
| C83 | C84 | N86 | 120.5° | 120.5° |
| C84 | C83 | H831 | 120.0° | 120.3° |
| O85 | C84 | N86 | 117.4° | 119.7° |
| C84 | N86 | C87 | 119.3° | 121.0° |
| C84 | N86 | H861 | 120.4° | 119.4° |
| C78 | C77 | C87 | 120.4° | 119.5° |
| C77 | C87 | N86 | 120.6° | 120.5° |
| C77 | C87 | H871 | 119.7° | 119.7° |
| C06 | N05 | C88 | 111.7° | 111.0° |
| N05 | C06 | C73 | 117.0° | 120.0° |
| N05 | C88 | C89 | 115.1° | 109.4° |
| N05 | C88 | H881 | 108.0° | 109.5° |
| N05 | C88 | H882 | 108.1° | 109.5° |
| C88 | C89 | C90 | 105.0° | 109.5° |
| C88 | C89 | N02 | 114.7° | 109.4° |
| C89 | C88 | H881 | 108.1° | 109.5° |
| C89 | C88 | H882 | 108.0° | 109.5° |
| C88 | C89 | H891 | 108.0° | 109.5° |
| C90 | C89 | N02 | 110.7° | 109.5° |
| C90 | C89 | H891 | 107.8° | 109.5° |
| C89 | C90 | H901 | 109.5° | 109.4° |
| C89 | C90 | H903 | 109.5° | 109.5° |
| C89 | C90 | H902 | 109.4° | 109.4° |
| C04 | C03 | C91 | 104.1° | 109.5° |
| C04 | C03 | H031 | 108.0° | 109.5° |
| C03 | C04 | H042 | 108.4° | 109.5° |
| C03 | C04 | H041 | 108.4° | 109.5° |
| C91 | C03 | H031 | 108.0° | 109.5° |
| C03 | C91 | H911 | 109.5° | 109.5° |
| C03 | C91 | H912 | 109.4° | 109.5° |
| C03 | C91 | H913 | 109.4° | 109.5° |
| N02 | C89 | H891 | 110.3° | 109.4° |
| C10 | C71 | H711 | 120.0° | 120.1° |
| C52 | C59 | H591 | 120.3° | 120.0° |
| N86 | C87 | H871 | 119.7° | 119.8° |
| C87 | N86 | H861 | 120.4° | 119.5° |
| H012 | C01 | H011 | 109.5° | 109.4° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H042 | C04 | H041 | 109.5° | 109.4° |
| H191 | C19 | H192 | 109.4° | 109.4° |
| H202 | C20 | H201 | 109.4° | 109.5° |
| H222 | C22 | H221 | 109.5° | 109.4° |
| H231 | C23 | H232 | 109.5° | 109.5° |
| H251 | C25 | H252 | 109.4° | 109.5° |
| H262 | C26 | H261 | 109.5° | 109.5° |
| H282 | C28 | H281 | 109.5° | 109.4° |
| H292 | C29 | H291 | 109.5° | 109.5° |
| H311 | C31 | H312 | 109.5° | 109.5° |
| H322 | C32 | H321 | 109.4° | 109.5° |
| H361 | C36 | H362 | 109.5° | 109.5° |
| H481 | C48 | H482 | 109.5° | 109.5° |
| H881 | C88 | H882 | 109.5° | 109.5° |
| H901 | C90 | H903 | 109.5° | 109.5° |
| H901 | C90 | H902 | 109.5° | 109.5° |
| H903 | C90 | H902 | 109.4° | 109.5° |
| H911 | C91 | H912 | 109.5° | 109.4° |
| H911 | C91 | H913 | 109.5° | 109.5° |
| H912 | C91 | H913 | 109.5° | 109.5° |
| H511 | N51 | H512 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | C89 | 121.8° | 123.9° |
| C01 | N02 | C89 | C88 | 172.2° | 176.8° |
| C01 | N02 | C89 | C90 | 69.2° | 56.8° |
| C01 | N02 | C03 | C04 | 176.9° | 176.8° |
| C01 | N02 | C03 | C91 | 65.5° | 56.8° |
| N02 | C01 | H012 | H011 | 120.0° | 120.0° |
| N02 | C01 | H012 | H013 | 120.0° | 119.9° |
| N02 | C01 | H011 | H013 | 120.0° | 120.1° |
| C01 | N02 | C03 | H031 | 55.8° | 63.2° |
| C01 | N02 | C89 | H891 | 50.0° | 63.3° |
| N02 | C03 | C04 | N05 | 56.8° | 58.3° |
| C03 | N02 | C89 | C88 | 51.1° | 59.3° |
| C03 | N02 | C89 | C90 | 169.6° | 179.3° |
| N02 | C03 | C04 | C91 | 122.8° | 120.0° |
| N02 | C03 | C04 | H031 | 122.6° | 120.0° |
| N02 | C03 | C91 | H031 | 122.8° | 120.0° |
| C03 | N02 | C01 | H012 | 180.0° | 60.0° |
| C03 | N02 | C01 | H011 | 60.0° | 180.0° |
| C03 | N02 | C01 | H013 | 60.0° | 59.9° |
| N02 | C03 | C04 | H042 | 63.8° | 178.4° |
| N02 | C03 | C04 | H041 | 177.5° | 61.6° |
| C03 | N02 | C89 | H891 | 71.1° | 60.7° |
| N02 | C03 | C91 | H911 | 180.0° | 60.0° |
| N02 | C03 | C91 | H912 | 60.0° | 180.0° |
| N02 | C03 | C91 | H913 | 60.0° | 60.0° |
| C04 | N05 | C06 | C07 | 21.5° | 64.1° |
| C04 | N05 | C06 | C88 | 128.4° | 123.8° |
| C04 | N05 | C88 | C89 | 45.3° | 59.3° |
| N05 | C04 | C03 | H042 | 120.6° | 120.0° |
| N05 | C04 | C03 | H041 | 120.6° | 120.0° |
| N05 | C04 | C03 | C91 | 179.6° | 178.4° |
| C04 | N05 | C06 | C73 | 164.0° | 116.2° |
| N05 | C04 | C03 | H031 | 65.8° | 61.6° |
| N05 | C04 | H042 | H041 | 118.1° | 120.0° |
| C04 | N05 | C88 | H881 | 166.2° | 60.7° |
| C04 | N05 | C88 | H882 | 75.5° | 179.3° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.1° | 0.0° |
| C07 | C06 | C73 | C72 | 5.3° | 0.5° |
| C07 | C06 | C73 | N74 | 177.1° | 179.7° |
| C07 | C06 | N05 | C73 | 174.5° | 179.8° |
| C07 | C06 | N05 | C88 | 106.9° | 59.8° |
| C06 | C07 | C08 | H081 | 179.9° | 179.9° |
| C07 | C08 | C09 | H081 | 180.0° | 179.9° |
| C07 | C08 | C09 | C10 | 176.7° | 180.0° |
| C07 | C08 | C09 | C72 | 1.3° | 0.0° |
| C08 | C07 | C06 | N05 | 177.8° | 180.0° |
| C08 | C07 | C06 | C73 | 3.5° | 0.2° |
| C08 | C09 | C10 | C11 | 38.1° | 130.3° |
| C08 | C09 | C10 | C72 | 175.5° | 179.9° |
| C08 | C09 | C72 | C73 | 0.6° | 0.2° |
| C08 | C09 | C10 | C71 | 139.1° | 50.0° |
| C09 | C08 | C07 | H071 | 179.9° | 180.0° |
| C08 | C09 | C72 | H721 | 179.4° | 180.0° |
| C10 | C11 | F12 | C13 | 179.5° | 180.0° |
| C10 | C11 | C13 | C14 | 0.1° | 0.0° |
| C11 | C10 | C71 | C15 | 1.1° | 0.5° |
| C11 | C10 | C09 | C71 | 177.2° | 179.7° |
| C11 | C10 | C09 | C72 | 146.3° | 49.7° |
| C10 | C11 | C13 | H131 | 179.9° | 180.0° |
| C11 | C10 | C71 | H711 | 178.9° | 179.7° |
| F12 | C11 | C13 | C14 | 179.6° | 180.0° |
| F12 | C11 | C10 | C09 | 1.5° | 0.0° |
| F12 | C11 | C10 | C71 | 178.5° | 179.7° |
| F12 | C11 | C13 | H131 | 0.4° | 0.0° |
| C11 | C13 | C14 | H131 | 180.0° | 179.9° |
| C11 | C13 | C14 | C15 | 1.0° | 0.0° |
| C13 | C11 | C10 | C09 | 178.0° | 180.0° |
| C13 | C11 | C10 | C71 | 1.0° | 0.3° |
| C11 | C13 | C14 | H141 | 179.0° | 180.0° |
| C13 | C14 | C15 | H141 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 179.9° | 179.9° |
| C13 | C14 | C15 | C71 | 0.8° | 0.2° |
| C14 | C15 | C16 | O17 | 37.7° | 180.0° |
| C14 | C15 | C16 | N18 | 142.4° | 0.0° |
| C14 | C15 | C16 | C71 | 179.1° | 179.7° |
| C14 | C15 | C71 | C10 | 0.2° | 0.5° |
| C15 | C14 | C13 | H131 | 179.0° | 180.0° |
| C14 | C15 | C71 | H711 | 179.8° | 179.7° |
| O17 | C16 | N18 | C15 | 179.9° | 180.0° |
| O17 | C16 | N18 | C19 | 0.5° | 0.0° |
| O17 | C16 | C15 | C71 | 141.4° | 0.3° |
| O17 | C16 | N18 | H181 | 179.5° | 180.0° |
| C16 | N18 | C19 | H181 | 180.0° | 179.9° |
| C16 | N18 | C19 | C20 | 37.2° | 180.0° |
| N18 | C16 | C15 | C71 | 38.5° | 179.7° |
| C16 | N18 | C19 | H191 | 83.4° | 60.0° |
| C16 | N18 | C19 | H192 | 157.8° | 60.0° |
| N18 | C19 | C20 | H191 | 120.6° | 120.1° |
| N18 | C19 | C20 | H192 | 120.6° | 120.0° |
| N18 | C19 | C20 | O21 | 89.3° | 64.9° |
| C19 | N18 | C16 | C15 | 179.6° | 179.9° |
| N18 | C19 | H191 | H192 | 118.2° | 120.0° |
| N18 | C19 | C20 | H202 | 151.1° | 175.0° |
| N18 | C19 | C20 | H201 | 30.4° | 55.0° |
| C19 | C20 | O21 | H202 | 119.7° | 120.1° |
| C19 | C20 | O21 | H201 | 119.6° | 119.9° |
| C19 | C20 | O21 | C22 | 166.3° | 179.9° |
| C20 | C19 | H191 | H192 | 118.2° | 119.9° |
| C19 | C20 | H202 | H201 | 121.0° | 119.9° |
| C20 | C19 | N18 | H181 | 142.8° | 0.1° |
| C20 | O21 | C22 | C23 | 116.4° | 180.0° |
| O21 | C20 | C19 | H191 | 31.4° | 175.0° |
| O21 | C20 | C19 | H192 | 150.1° | 55.1° |
| O21 | C20 | H202 | H201 | 121.1° | 120.0° |
| C20 | O21 | C22 | H222 | 3.4° | 60.0° |
| C20 | O21 | C22 | H221 | 124.0° | 60.0° |
| O21 | C22 | C23 | H222 | 119.7° | 120.1° |
| O21 | C22 | C23 | H221 | 119.7° | 120.0° |
| O21 | C22 | C23 | O24 | 121.0° | 65.0° |
| C22 | O21 | C20 | H202 | 74.0° | 60.0° |
| C22 | O21 | C20 | H201 | 46.7° | 60.0° |
| O21 | C22 | H222 | H221 | 120.9° | 120.0° |
| O21 | C22 | C23 | H231 | 119.2° | 175.0° |
| O21 | C22 | C23 | H232 | 1.3° | 55.0° |
| C22 | C23 | O24 | H231 | 119.7° | 120.0° |
| C22 | C23 | O24 | H232 | 119.8° | 120.0° |
| C22 | C23 | O24 | C25 | 151.8° | 179.9° |
| C23 | C22 | H222 | H221 | 120.8° | 119.9° |
| C22 | C23 | H231 | H232 | 120.7° | 120.0° |
| C23 | O24 | C25 | C26 | 177.3° | 180.0° |
| O24 | C23 | C22 | H222 | 1.3° | 174.9° |
| O24 | C23 | C22 | H221 | 119.2° | 55.1° |
| O24 | C23 | H231 | H232 | 120.7° | 120.0° |
| C23 | O24 | C25 | H251 | 57.7° | 60.0° |
| C23 | O24 | C25 | H252 | 63.1° | 60.0° |
| O24 | C25 | C26 | H251 | 119.6° | 120.0° |
| O24 | C25 | C26 | H252 | 119.6° | 120.0° |
| O24 | C25 | C26 | O27 | 67.5° | 65.0° |
| C25 | O24 | C23 | H231 | 88.5° | 60.0° |
| C25 | O24 | C23 | H232 | 32.0° | 60.0° |
| O24 | C25 | H251 | H252 | 121.2° | 120.0° |
| O24 | C25 | C26 | H262 | 172.9° | 175.0° |
| O24 | C25 | C26 | H261 | 52.1° | 55.0° |
| C25 | C26 | O27 | H262 | 119.6° | 120.0° |
| C25 | C26 | O27 | H261 | 119.7° | 120.0° |
| C25 | C26 | O27 | C28 | 158.1° | 180.0° |
| C26 | C25 | H251 | H252 | 121.2° | 120.0° |
| C25 | C26 | H262 | H261 | 121.1° | 119.9° |
| C26 | O27 | C28 | C29 | 73.3° | 180.0° |
| O27 | C26 | C25 | H251 | 52.1° | 175.0° |
| O27 | C26 | C25 | H252 | 172.9° | 55.0° |
| O27 | C26 | H262 | H261 | 121.1° | 120.0° |
| C26 | O27 | C28 | H282 | 46.4° | 60.0° |
| C26 | O27 | C28 | H281 | 167.1° | 60.0° |
| O27 | C28 | C29 | H282 | 119.6° | 120.0° |
| O27 | C28 | C29 | H281 | 119.6° | 120.0° |
| O27 | C28 | C29 | O30 | 55.9° | 65.0° |
| C28 | O27 | C26 | H262 | 82.3° | 60.0° |
| C28 | O27 | C26 | H261 | 38.5° | 60.0° |
| O27 | C28 | H282 | H281 | 121.1° | 120.0° |
| O27 | C28 | C29 | H292 | 64.1° | 175.0° |
| O27 | C28 | C29 | H291 | 175.9° | 55.0° |
| C28 | C29 | O30 | H292 | 120.0° | 119.9° |
| C28 | C29 | O30 | H291 | 120.0° | 120.0° |
| C28 | C29 | O30 | C31 | 81.8° | 180.0° |
| C29 | C28 | H282 | H281 | 121.1° | 120.0° |
| C28 | C29 | H292 | H291 | 120.0° | 120.0° |
| C29 | O30 | C31 | C32 | 167.4° | 180.0° |
| O30 | C29 | C28 | H282 | 175.6° | 175.0° |
| O30 | C29 | C28 | H281 | 63.7° | 55.0° |
| O30 | C29 | H292 | H291 | 120.0° | 120.1° |
| C29 | O30 | C31 | H311 | 47.5° | 60.0° |
| C29 | O30 | C31 | H312 | 72.6° | 60.0° |
| O30 | C31 | C32 | H311 | 119.9° | 120.0° |
| O30 | C31 | C32 | H312 | 119.9° | 120.0° |
| O30 | C31 | C32 | N33 | 78.9° | 65.0° |
| C31 | O30 | C29 | H292 | 158.2° | 60.1° |
| C31 | O30 | C29 | H291 | 38.2° | 60.0° |
| O30 | C31 | H311 | H312 | 120.2° | 120.0° |
| O30 | C31 | C32 | H322 | 40.9° | 175.0° |
| O30 | C31 | C32 | H321 | 161.3° | 55.0° |
| C31 | C32 | N33 | H322 | 119.8° | 120.0° |
| C31 | C32 | N33 | H321 | 119.8° | 120.0° |
| C31 | C32 | N33 | C34 | 127.2° | 180.0° |
| C32 | C31 | H311 | H312 | 120.2° | 120.0° |
| C31 | C32 | H322 | H321 | 120.5° | 120.0° |
| C31 | C32 | N33 | H331 | 52.8° | 0.1° |
| C32 | N33 | C34 | H331 | 180.0° | 179.9° |
| C32 | N33 | C34 | O35 | 0.7° | 0.1° |
| C32 | N33 | C34 | C36 | 179.9° | 179.9° |
| N33 | C32 | C31 | H311 | 161.1° | 175.0° |
| N33 | C32 | C31 | H312 | 41.0° | 54.9° |
| N33 | C32 | H322 | H321 | 120.5° | 120.0° |
| N33 | C34 | O35 | C36 | 179.4° | 180.0° |
| N33 | C34 | C36 | N37 | 168.6° | 180.0° |
| C34 | N33 | C32 | H322 | 112.9° | 60.1° |
| C34 | N33 | C32 | H321 | 7.4° | 59.9° |
| N33 | C34 | C36 | H361 | 71.9° | 60.0° |
| N33 | C34 | C36 | H362 | 49.1° | 60.0° |
| O35 | C34 | C36 | N37 | 10.8° | 0.0° |
| O35 | C34 | C36 | H361 | 108.7° | 120.0° |
| O35 | C34 | C36 | H362 | 130.3° | 120.0° |
| O35 | C34 | N33 | H331 | 179.3° | 179.9° |
| C34 | C36 | N37 | H361 | 119.5° | 120.0° |
| C34 | C36 | N37 | H362 | 119.5° | 119.9° |
| C34 | C36 | N37 | C38 | 84.3° | 125.0° |
| C34 | C36 | N37 | N70 | 93.4° | 55.2° |
| C34 | C36 | H361 | H362 | 121.6° | 120.0° |
| C36 | C34 | N33 | H331 | 0.1° | 0.1° |
| C36 | N37 | C38 | N70 | 178.0° | 179.8° |
| C36 | N37 | C38 | C39 | 178.4° | 179.8° |
| C36 | N37 | N70 | C69 | 178.3° | 179.7° |
| N37 | C36 | H361 | H362 | 121.5° | 120.0° |
| C36 | N37 | C38 | H381 | 1.6° | 0.0° |
| N37 | C38 | C39 | H381 | 180.0° | 179.8° |
| N37 | C38 | C39 | C40 | 179.3° | 180.0° |
| N37 | C38 | C39 | C69 | 0.4° | 0.0° |
| C38 | N37 | N70 | C69 | 0.2° | 0.0° |
| C38 | N37 | C36 | H361 | 156.2° | 5.0° |
| C38 | N37 | C36 | H362 | 35.1° | 115.0° |
| C38 | C39 | C40 | N41 | 35.7° | 45.3° |
| C38 | C39 | C40 | C69 | 179.7° | 179.9° |
| C38 | C39 | C69 | N70 | 0.3° | 0.0° |
| C39 | C38 | N37 | N70 | 0.4° | 0.0° |
| C38 | C39 | C40 | C60 | 144.6° | 135.0° |
| C38 | C39 | C69 | H691 | 179.7° | 180.0° |
| C40 | N41 | C42 | H411 | 180.0° | 179.8° |
| C40 | N41 | C42 | C43 | 0.5° | 0.2° |
| N41 | C40 | C60 | C43 | 0.6° | 0.3° |
| N41 | C40 | C60 | C61 | 178.6° | 179.8° |
| N41 | C40 | C39 | C60 | 179.7° | 179.7° |
| N41 | C40 | C39 | C69 | 143.9° | 134.7° |
| C40 | N41 | C42 | H421 | 179.5° | 180.0° |
| N41 | C42 | C43 | H421 | 180.0° | 179.9° |
| N41 | C42 | C43 | C44 | 178.9° | 179.9° |
| N41 | C42 | C43 | C60 | 0.1° | 0.0° |
| C42 | N41 | C40 | C39 | 179.6° | 180.0° |
| C42 | N41 | C40 | C60 | 0.7° | 0.3° |
| C42 | C43 | C44 | O45 | 174.9° | 180.0° |
| C42 | C43 | C44 | N46 | 3.2° | 0.1° |
| C42 | C43 | C44 | C60 | 178.5° | 179.9° |
| C42 | C43 | C60 | C61 | 178.3° | 179.8° |
| C42 | C43 | C60 | C40 | 0.3° | 0.2° |
| C43 | C42 | N41 | H411 | 179.5° | 180.0° |
| O45 | C44 | N46 | C43 | 178.1° | 179.9° |
| O45 | C44 | N46 | C47 | 0.5° | 4.8° |
| O45 | C44 | C43 | C60 | 3.6° | 0.0° |
| O45 | C44 | N46 | H461 | 179.4° | 175.3° |
| C44 | N46 | C47 | H461 | 180.0° | 179.9° |
| C44 | N46 | C47 | C48 | 137.0° | 158.5° |
| C44 | N46 | C47 | C52 | 103.8° | 81.5° |
| N46 | C44 | C43 | C60 | 178.3° | 180.0° |
| C44 | N46 | C47 | H471 | 17.8° | 38.5° |
| N46 | C47 | C48 | C49 | 80.9° | 64.7° |
| N46 | C47 | C48 | C52 | 120.1° | 120.0° |
| N46 | C47 | C48 | H471 | 119.8° | 120.0° |
| N46 | C47 | C52 | H471 | 122.2° | 120.0° |
| N46 | C47 | C52 | C53 | 14.1° | 39.7° |
| C47 | N46 | C44 | C43 | 178.6° | 175.3° |
| N46 | C47 | C52 | C59 | 166.5° | 140.0° |
| N46 | C47 | C48 | H481 | 158.5° | 55.3° |
| N46 | C47 | C48 | H482 | 39.7° | 175.3° |
| C48 | C49 | O50 | N51 | 178.4° | 180.0° |
| C49 | C48 | C47 | H481 | 120.6° | 120.0° |
| C49 | C48 | C47 | H482 | 120.6° | 120.0° |
| C49 | C48 | C47 | C52 | 159.0° | 175.3° |
| C49 | C48 | C47 | H471 | 38.9° | 55.3° |
| C49 | C48 | H481 | H482 | 118.1° | 120.0° |
| C48 | C49 | N51 | H511 | 178.4° | 0.0° |
| C48 | C49 | N51 | H512 | 1.6° | 179.9° |
| O50 | C49 | C48 | C47 | 1.0° | 5.6° |
| O50 | C49 | C48 | H481 | 119.6° | 125.6° |
| O50 | C49 | C48 | H482 | 121.7° | 114.4° |
| O50 | C49 | N51 | H511 | 0.0° | 180.0° |
| O50 | C49 | N51 | H512 | 180.0° | 0.0° |
| N51 | C49 | C48 | C47 | 179.5° | 174.5° |
| N51 | C49 | C48 | H481 | 58.8° | 54.4° |
| N51 | C49 | C48 | H482 | 59.9° | 65.6° |
| C49 | N51 | H511 | H512 | 180.0° | 179.9° |
| C48 | C47 | C52 | H471 | 120.0° | 120.0° |
| C48 | C47 | C52 | C53 | 103.7° | 80.3° |
| C48 | C47 | C52 | C59 | 75.7° | 100.0° |
| C47 | C48 | H481 | H482 | 118.1° | 120.0° |
| C48 | C47 | N46 | H461 | 43.0° | 21.6° |
| C47 | C52 | C53 | C59 | 179.3° | 179.7° |
| C47 | C52 | C53 | C54 | 179.5° | 180.0° |
| C47 | C52 | C59 | C58 | 179.6° | 179.8° |
| C52 | C47 | C48 | H481 | 38.4° | 64.7° |
| C52 | C47 | C48 | H482 | 80.4° | 55.4° |
| C47 | C52 | C53 | H531 | 0.5° | 0.1° |
| C47 | C52 | C59 | H591 | 0.4° | 0.0° |
| C52 | C47 | N46 | H461 | 76.2° | 98.4° |
| C52 | C53 | C54 | H531 | 180.0° | 179.9° |
| C52 | C53 | C54 | CL55 | 179.8° | 179.9° |
| C52 | C53 | C54 | C56 | 0.0° | 0.0° |
| C53 | C52 | C59 | C58 | 0.2° | 0.5° |
| C53 | C52 | C47 | H471 | 136.3° | 159.7° |
| C53 | C52 | C59 | H591 | 179.8° | 179.7° |
| C53 | C54 | CL55 | C56 | 179.8° | 180.0° |
| C53 | C54 | C56 | F57 | 179.4° | 180.0° |
| C53 | C54 | C56 | C58 | 0.1° | 0.0° |
| C54 | C53 | C52 | C59 | 0.1° | 0.3° |
| CL55 | C54 | C56 | F57 | 0.4° | 0.0° |
| CL55 | C54 | C56 | C58 | 179.8° | 180.0° |
| CL55 | C54 | C53 | H531 | 0.2° | 0.0° |
| C54 | C56 | F57 | C58 | 179.3° | 180.0° |
| C54 | C56 | C58 | C59 | 0.0° | 0.2° |
| C56 | C54 | C53 | H531 | 180.0° | 180.0° |
| C54 | C56 | C58 | H581 | 180.0° | 180.0° |
| F57 | C56 | C58 | C59 | 179.3° | 179.8° |
| F57 | C56 | C58 | H581 | 0.7° | 0.0° |
| C56 | C58 | C59 | H581 | 180.0° | 179.8° |
| C56 | C58 | C59 | C52 | 0.2° | 0.5° |
| C56 | C58 | C59 | H591 | 179.8° | 179.7° |
| C58 | C59 | C52 | H591 | 180.0° | 179.8° |
| C44 | C43 | C60 | C61 | 0.4° | 0.2° |
| C44 | C43 | C60 | C40 | 178.5° | 179.8° |
| C44 | C43 | C42 | H421 | 1.1° | 0.2° |
| C43 | C44 | N46 | H461 | 1.3° | 4.6° |
| C43 | C60 | C61 | C40 | 177.6° | 180.0° |
| C43 | C60 | C61 | C62 | 108.0° | 89.8° |
| C43 | C60 | C40 | C39 | 179.7° | 180.0° |
| C43 | C60 | C61 | C67 | 72.1° | 90.0° |
| C60 | C43 | C42 | H421 | 179.9° | 179.8° |
| C60 | C61 | C62 | C67 | 179.9° | 179.7° |
| C60 | C61 | C62 | C63 | 179.8° | 179.9° |
| C60 | C61 | C67 | C66 | 179.8° | 179.7° |
| C60 | C61 | C67 | F68 | 0.5° | 0.0° |
| C61 | C60 | C40 | C39 | 1.7° | 0.0° |
| C60 | C61 | C62 | H621 | 0.2° | 0.0° |
| C61 | C62 | C63 | H621 | 180.0° | 180.0° |
| C61 | C62 | C63 | C64 | 0.5° | 0.1° |
| C62 | C61 | C67 | C66 | 0.1° | 0.5° |
| C62 | C61 | C67 | F68 | 179.4° | 179.8° |
| C62 | C61 | C60 | C40 | 69.6° | 90.3° |
| C61 | C62 | C63 | H631 | 179.5° | 180.0° |
| C62 | C63 | C64 | H631 | 180.0° | 180.0° |
| C62 | C63 | C64 | CL65 | 179.8° | 179.9° |
| C62 | C63 | C64 | C66 | 0.8° | 0.0° |
| C63 | C62 | C61 | C67 | 0.1° | 0.2° |
| C63 | C64 | CL65 | C66 | 179.0° | 180.0° |
| C63 | C64 | C66 | C67 | 0.8° | 0.3° |
| C64 | C63 | C62 | H621 | 179.5° | 180.0° |
| C63 | C64 | C66 | H661 | 179.2° | 180.0° |
| CL65 | C64 | C66 | C67 | 179.7° | 179.7° |
| CL65 | C64 | C63 | H631 | 0.3° | 0.0° |
| CL65 | C64 | C66 | H661 | 0.3° | 0.1° |
| C64 | C66 | C67 | H661 | 180.0° | 179.7° |
| C64 | C66 | C67 | F68 | 179.8° | 179.7° |
| C64 | C66 | C67 | C61 | 0.4° | 0.6° |
| C66 | C64 | C63 | H631 | 179.2° | 180.0° |
| C66 | C67 | F68 | C61 | 179.4° | 179.7° |
| F68 | C67 | C66 | H661 | 0.2° | 0.0° |
| C40 | C39 | C69 | N70 | 179.5° | 180.0° |
| C40 | C39 | C38 | H381 | 0.7° | 0.2° |
| C40 | C39 | C69 | H691 | 0.6° | 0.1° |
| C39 | C40 | N41 | H411 | 0.4° | 0.1° |
| C39 | C69 | N70 | H691 | 180.0° | 179.9° |
| C39 | C69 | N70 | N37 | 0.0° | 0.0° |
| C69 | C39 | C40 | C60 | 35.7° | 44.9° |
| C69 | C39 | C38 | H381 | 179.6° | 179.8° |
| C16 | C15 | C71 | C10 | 178.9° | 179.8° |
| C16 | C15 | C14 | H141 | 0.1° | 0.1° |
| C16 | C15 | C71 | H711 | 1.1° | 0.0° |
| C15 | C16 | N18 | H181 | 0.4° | 0.0° |
| C15 | C71 | C10 | C09 | 178.5° | 179.8° |
| C15 | C71 | C10 | H711 | 180.0° | 179.8° |
| C71 | C15 | C14 | H141 | 179.2° | 179.8° |
| C10 | C09 | C72 | C73 | 175.1° | 179.7° |
| C10 | C09 | C08 | H081 | 3.3° | 0.1° |
| C09 | C10 | C71 | H711 | 1.4° | 0.0° |
| C10 | C09 | C72 | H721 | 4.9° | 0.1° |
| C09 | C72 | C73 | H721 | 180.0° | 179.8° |
| C09 | C72 | C73 | N74 | 176.3° | 179.7° |
| C09 | C72 | C73 | C06 | 3.9° | 0.5° |
| C72 | C09 | C10 | C71 | 36.5° | 130.0° |
| C72 | C09 | C08 | H081 | 178.7° | 179.9° |
| C72 | C73 | N74 | C06 | 172.1° | 179.8° |
| C72 | C73 | N74 | C75 | 65.2° | 19.3° |
| C72 | C73 | C06 | N05 | 180.0° | 179.8° |
| C72 | C73 | N74 | H741 | 114.8° | 160.7° |
| C73 | N74 | C75 | H741 | 180.0° | 180.0° |
| C73 | N74 | C75 | O76 | 3.4° | 4.6° |
| C73 | N74 | C75 | C77 | 172.5° | 175.5° |
| N74 | C73 | C06 | N05 | 8.3° | 0.0° |
| N74 | C73 | C72 | H721 | 3.7° | 0.1° |
| N74 | C75 | O76 | C77 | 175.4° | 180.0° |
| N74 | C75 | C77 | C78 | 136.4° | 174.8° |
| N74 | C75 | C77 | C87 | 50.0° | 4.9° |
| C75 | N74 | C73 | C06 | 122.8° | 160.9° |
| O76 | C75 | C77 | C78 | 47.8° | 5.2° |
| O76 | C75 | C77 | C87 | 125.9° | 175.1° |
| O76 | C75 | N74 | H741 | 176.6° | 175.4° |
| C75 | C77 | C78 | C79 | 5.1° | 0.0° |
| C75 | C77 | C78 | C83 | 177.3° | 180.0° |
| C75 | C77 | C78 | C87 | 173.1° | 179.7° |
| C75 | C77 | C87 | N86 | 177.8° | 179.7° |
| C75 | C77 | C87 | H871 | 2.3° | 0.0° |
| C77 | C75 | N74 | H741 | 7.5° | 4.6° |
| F80 | C79 | F81 | F82 | 122.2° | 120.0° |
| F80 | C79 | F81 | C78 | 119.1° | 120.0° |
| F80 | C79 | F82 | C78 | 119.1° | 120.0° |
| F80 | C79 | C78 | C83 | 129.0° | 1.0° |
| F80 | C79 | C78 | C77 | 48.6° | 179.0° |
| F81 | C79 | F82 | C78 | 119.4° | 120.0° |
| F81 | C79 | C78 | C83 | 111.1° | 119.0° |
| F81 | C79 | C78 | C77 | 71.3° | 61.0° |
| F82 | C79 | C78 | C83 | 8.3° | 121.0° |
| F82 | C79 | C78 | C77 | 169.3° | 59.0° |
| C79 | C78 | C83 | C77 | 177.5° | 180.0° |
| C79 | C78 | C83 | C84 | 179.8° | 180.0° |
| C79 | C78 | C77 | C87 | 178.2° | 179.7° |
| C79 | C78 | C83 | H831 | 0.2° | 0.0° |
| C78 | C83 | C84 | H831 | 180.0° | 179.9° |
| C78 | C83 | C84 | O85 | 179.9° | 180.0° |
| C78 | C83 | C84 | N86 | 0.6° | 0.1° |
| C83 | C78 | C77 | C87 | 4.1° | 0.3° |
| C83 | C84 | O85 | N86 | 179.5° | 179.9° |
| C84 | C83 | C78 | C77 | 2.7° | 0.0° |
| C83 | C84 | N86 | C87 | 0.0° | 0.4° |
| C83 | C84 | N86 | H861 | 180.0° | 180.0° |
| O85 | C84 | N86 | C87 | 179.5° | 179.7° |
| O85 | C84 | C83 | H831 | 0.1° | 0.0° |
| O85 | C84 | N86 | H861 | 0.5° | 0.0° |
| C84 | N86 | C87 | C77 | 1.4° | 0.6° |
| C84 | N86 | C87 | H861 | 180.0° | 179.7° |
| N86 | C84 | C83 | H831 | 179.4° | 180.0° |
| C84 | N86 | C87 | H871 | 178.6° | 179.7° |
| C78 | C77 | C87 | N86 | 3.5° | 0.6° |
| C77 | C78 | C83 | H831 | 177.3° | 180.0° |
| C78 | C77 | C87 | H871 | 176.5° | 179.7° |
| C77 | C87 | N86 | H871 | 180.0° | 179.7° |
| C77 | C87 | N86 | H861 | 178.6° | 179.7° |
| C06 | N05 | C88 | C89 | 179.3° | 176.8° |
| C06 | N05 | C04 | C03 | 179.2° | 176.8° |
| C06 | N05 | C04 | H042 | 58.6° | 56.8° |
| C06 | N05 | C04 | H041 | 60.1° | 63.2° |
| N05 | C06 | C07 | H071 | 2.2° | 0.0° |
| C06 | N05 | C88 | H881 | 59.9° | 63.2° |
| C06 | N05 | C88 | H882 | 58.5° | 56.8° |
| N05 | C88 | C89 | H881 | 120.8° | 120.0° |
| N05 | C88 | C89 | H882 | 120.8° | 120.0° |
| N05 | C88 | C89 | C90 | 169.2° | 178.4° |
| C88 | N05 | C04 | C03 | 49.4° | 59.3° |
| N05 | C88 | C89 | N02 | 47.4° | 58.3° |
| C88 | N05 | C06 | C73 | 67.7° | 120.0° |
| C88 | N05 | C04 | H042 | 71.2° | 179.3° |
| C88 | N05 | C04 | H041 | 170.1° | 60.7° |
| N05 | C88 | H881 | H882 | 117.4° | 120.0° |
| N05 | C88 | C89 | H891 | 76.0° | 61.6° |
| C88 | C89 | C90 | N02 | 124.3° | 119.9° |
| C88 | C89 | C90 | H891 | 115.0° | 120.1° |
| C88 | C89 | N02 | H891 | 122.2° | 120.0° |
| C89 | C88 | H881 | H882 | 117.4° | 120.0° |
| C88 | C89 | C90 | H901 | 180.0° | 60.0° |
| C88 | C89 | C90 | H903 | 60.0° | 180.0° |
| C88 | C89 | C90 | H902 | 60.0° | 60.0° |
| C90 | C89 | N02 | H891 | 119.2° | 120.0° |
| C90 | C89 | C88 | H881 | 70.0° | 58.4° |
| C90 | C89 | C88 | H882 | 48.3° | 61.6° |
| C89 | C90 | H901 | H903 | 120.0° | 120.0° |
| C89 | C90 | H901 | H902 | 120.0° | 119.9° |
| C89 | C90 | H903 | H902 | 119.9° | 119.9° |
| C04 | C03 | C91 | H031 | 114.6° | 120.0° |
| C04 | C03 | N02 | C89 | 55.0° | 59.3° |
| C03 | C04 | H042 | H041 | 118.1° | 120.0° |
| C04 | C03 | C91 | H911 | 57.4° | 59.9° |
| C04 | C03 | C91 | H912 | 177.4° | 60.0° |
| C04 | C03 | C91 | H913 | 62.6° | 179.9° |
| C91 | C03 | N02 | C89 | 172.7° | 179.3° |
| C91 | C03 | C04 | H042 | 59.0° | 61.6° |
| C91 | C03 | C04 | H041 | 59.7° | 58.4° |
| C03 | C91 | H911 | H912 | 120.0° | 120.0° |
| C03 | C91 | H911 | H913 | 120.0° | 120.0° |
| C03 | C91 | H912 | H913 | 120.0° | 120.1° |
| C89 | N02 | C01 | H012 | 57.3° | 63.9° |
| C89 | N02 | C01 | H011 | 177.4° | 56.1° |
| C89 | N02 | C01 | H013 | 62.7° | 176.2° |
| C89 | N02 | C03 | H031 | 66.0° | 60.7° |
| N02 | C89 | C88 | H881 | 168.3° | 61.6° |
| N02 | C89 | C88 | H882 | 73.4° | 178.4° |
| N02 | C89 | C90 | H901 | 55.7° | 59.9° |
| N02 | C89 | C90 | H903 | 175.7° | 60.1° |
| N02 | C89 | C90 | H902 | 64.3° | 179.9° |
| C73 | C06 | C07 | H071 | 176.6° | 179.8° |
| C06 | C73 | C72 | H721 | 176.1° | 179.7° |
| C06 | C73 | N74 | H741 | 57.2° | 19.1° |
| N70 | N37 | C36 | H361 | 26.1° | 175.3° |
| N70 | N37 | C36 | H362 | 147.1° | 64.7° |
| N70 | N37 | C38 | H381 | 179.6° | 179.8° |
| N37 | N70 | C69 | H691 | 179.9° | 180.0° |
| C40 | C60 | C61 | C67 | 110.3° | 90.0° |
| C60 | C40 | N41 | H411 | 179.3° | 179.9° |
| C59 | C52 | C47 | H471 | 44.3° | 20.0° |
| C59 | C52 | C53 | H531 | 179.9° | 179.8° |
| C52 | C59 | C58 | H581 | 179.8° | 179.8° |
| C67 | C61 | C62 | H621 | 179.9° | 179.7° |
| C61 | C67 | C66 | H661 | 179.6° | 179.7° |
| H012 | C01 | H011 | H013 | 120.0° | 119.9° |
| H031 | C03 | C04 | H042 | 173.6° | 58.4° |
| H031 | C03 | C04 | H041 | 54.8° | 178.4° |
| H031 | C03 | C91 | H911 | 57.2° | 179.9° |
| H031 | C03 | C91 | H912 | 62.8° | 60.0° |
| H031 | C03 | C91 | H913 | 177.2° | 60.1° |
| H071 | C07 | C08 | H081 | 0.1° | 0.1° |
| H131 | C13 | C14 | H141 | 0.9° | 0.0° |
| H191 | C19 | C20 | H202 | 88.3° | 54.9° |
| H191 | C19 | C20 | H201 | 151.0° | 65.1° |
| H191 | C19 | N18 | H181 | 96.6° | 120.0° |
| H192 | C19 | C20 | H202 | 30.4° | 65.0° |
| H192 | C19 | C20 | H201 | 90.2° | 175.0° |
| H192 | C19 | N18 | H181 | 22.2° | 120.0° |
| H222 | C22 | C23 | H231 | 121.1° | 55.0° |
| H222 | C22 | C23 | H232 | 118.4° | 65.1° |
| H221 | C22 | C23 | H231 | 0.5° | 64.9° |
| H221 | C22 | C23 | H232 | 121.0° | 175.0° |
| H251 | C25 | C26 | H262 | 67.5° | 55.0° |
| H251 | C25 | C26 | H261 | 171.7° | 65.0° |
| H252 | C25 | C26 | H262 | 53.3° | 65.0° |
| H252 | C25 | C26 | H261 | 67.5° | 175.0° |
| H282 | C28 | C29 | H292 | 55.6° | 55.0° |
| H282 | C28 | C29 | H291 | 64.5° | 65.0° |
| H281 | C28 | C29 | H292 | 176.3° | 65.0° |
| H281 | C28 | C29 | H291 | 56.3° | 175.0° |
| H311 | C31 | C32 | H322 | 79.0° | 55.0° |
| H311 | C31 | C32 | H321 | 41.3° | 64.9° |
| H312 | C31 | C32 | H322 | 160.9° | 65.0° |
| H312 | C31 | C32 | H321 | 78.8° | 175.0° |
| H322 | C32 | N33 | H331 | 67.1° | 120.1° |
| H321 | C32 | N33 | H331 | 172.6° | 119.9° |
| H421 | C42 | N41 | H411 | 0.5° | 0.1° |
| H471 | C47 | C48 | H481 | 81.7° | 175.3° |
| H471 | C47 | C48 | H482 | 159.5° | 64.7° |
| H471 | C47 | N46 | H461 | 162.2° | 141.5° |
| H581 | C58 | C59 | H591 | 0.2° | 0.0° |
| H621 | C62 | C63 | H631 | 0.5° | 0.0° |
| H871 | C87 | N86 | H861 | 1.4° | 0.0° |
| H881 | C88 | C89 | H891 | 44.9° | 178.5° |
| H882 | C88 | C89 | H891 | 163.2° | 58.5° |
| H891 | C89 | C90 | H901 | 65.0° | 179.9° |
| H891 | C89 | C90 | H903 | 55.0° | 59.9° |
| H891 | C89 | C90 | H902 | 175.0° | 60.1° |
| H901 | C90 | H903 | H902 | 120.0° | 120.1° |
| H911 | C91 | H912 | H913 | 120.0° | 120.0° |
