A1ANN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | N02 | sing | 1.47Å | 1.46Å | |
| C04 | C03 | sing | 1.53Å | 1.54Å | |
| O05 | C04 | sing | 1.43Å | 1.42Å | |
| C06 | O05 | sing | 1.43Å | 1.42Å | |
| C07 | C06 | sing | 1.53Å | 1.54Å | |
| O08 | C07 | sing | 1.43Å | 1.42Å | |
| C09 | O08 | sing | 1.43Å | 1.43Å | |
| C10 | C09 | sing | 1.53Å | 1.54Å | |
| O11 | C10 | sing | 1.43Å | 1.41Å | |
| C12 | O11 | sing | 1.43Å | 1.41Å | |
| C13 | C12 | sing | 1.53Å | 1.55Å | |
| O14 | C13 | sing | 1.43Å | 1.42Å | |
| C15 | O14 | sing | 1.43Å | 1.42Å | |
| C16 | C15 | sing | 1.53Å | 1.59Å | |
| O17 | C16 | sing | 1.43Å | 1.48Å | |
| C18 | O17 | sing | 1.43Å | 1.47Å | |
| C19 | C18 | sing | 1.53Å | 1.61Å | |
| O20 | C19 | sing | 1.43Å | 1.46Å | |
| C21 | O20 | sing | 1.43Å | 1.48Å | |
| C22 | C21 | sing | 1.53Å | 1.57Å | |
| N23 | C22 | sing | 1.46Å | 1.46Å | |
| C24 | N23 | sing | 1.35Å | 1.45Å | |
| O25 | C24 | doub | 1.22Å | 1.18Å | |
| C26 | C24 | sing | 1.48Å | 1.57Å | |
| C28 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| F30 | C29 | sing | 1.35Å | 1.36Å | |
| C31 | C29 | doub | 1.40Å | 1.40Å | Aromatic |
| C32 | C31 | sing | 1.48Å | 1.40Å | |
| C33 | C32 | doub | 1.39Å | 1.40Å | Aromatic |
| C34 | C32 | sing | 1.39Å | 1.39Å | Aromatic |
| C35 | C34 | doub | 1.38Å | 1.39Å | Aromatic |
| C37 | N36 | sing | 1.35Å | 1.42Å | |
| O38 | C37 | doub | 1.22Å | 1.19Å | |
| C39 | C37 | sing | 1.48Å | 1.52Å | |
| C40 | C39 | doub | 1.40Å | 1.39Å | Aromatic |
| C42 | C41 | doub | 1.39Å | 1.39Å | Aromatic |
| F43 | C42 | sing | 1.35Å | 1.37Å | |
| C44 | C42 | sing | 1.39Å | 1.39Å | Aromatic |
| C45 | C44 | doub | 1.38Å | 1.39Å | Aromatic |
| C41 | C40 | sing | 1.38Å | 1.40Å | Aromatic |
| C46 | C40 | sing | 1.51Å | 1.55Å | |
| F47 | C46 | sing | 1.40Å | 1.37Å | |
| F48 | C46 | sing | 1.40Å | 1.36Å | |
| F49 | C46 | sing | 1.40Å | 1.37Å | |
| N36 | C35 | sing | 1.40Å | 1.44Å | |
| C50 | C35 | sing | 1.40Å | 1.37Å | Aromatic |
| C52 | N51 | sing | 1.47Å | 1.46Å | |
| C53 | C52 | sing | 1.53Å | 1.56Å | |
| C54 | C53 | sing | 1.53Å | 1.58Å | |
| N55 | C53 | sing | 1.47Å | 1.39Å | |
| C56 | N55 | sing | 1.47Å | 1.32Å | |
| C57 | N55 | sing | 1.47Å | 1.41Å | |
| C58 | C57 | sing | 1.53Å | 1.60Å | |
| C59 | C57 | sing | 1.53Å | 1.56Å | |
| N51 | C50 | sing | 1.40Å | 1.44Å | |
| C60 | C50 | doub | 1.39Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.40Å | 1.39Å | Aromatic |
| C61 | C26 | doub | 1.39Å | 1.40Å | Aromatic |
| N02 | C01 | sing | 1.35Å | 1.46Å | |
| O62 | C01 | doub | 1.22Å | 1.18Å | |
| C63 | C01 | sing | 1.41Å | 1.51Å | |
| C64 | C63 | doub | 1.36Å | 1.29Å | |
| C65 | C64 | sing | 1.41Å | 1.53Å | |
| N66 | C65 | sing | 1.38Å | 1.32Å | Aromatic |
| C67 | N66 | sing | 1.34Å | 1.31Å | Aromatic |
| C68 | C67 | doub | 1.38Å | 1.39Å | Aromatic |
| O70 | C69 | doub | 1.22Å | 1.18Å | |
| N71 | C69 | sing | 1.35Å | 1.44Å | |
| C72 | N71 | sing | 1.47Å | 1.45Å | |
| C74 | C73 | doub | 1.38Å | 1.39Å | Aromatic |
| C75 | C74 | sing | 1.38Å | 1.38Å | Aromatic |
| CL76 | C75 | sing | 1.74Å | 1.78Å | |
| C77 | C75 | doub | 1.39Å | 1.39Å | Aromatic |
| F78 | C77 | sing | 1.35Å | 1.36Å | |
| C79 | C77 | sing | 1.38Å | 1.38Å | Aromatic |
| C80 | C79 | doub | 1.38Å | 1.38Å | Aromatic |
| C73 | C72 | sing | 1.51Å | 1.51Å | |
| C81 | C72 | sing | 1.53Å | 1.52Å | |
| C82 | C81 | sing | 1.51Å | 1.53Å | |
| O83 | C82 | doub | 1.21Å | 1.20Å | |
| N84 | C82 | sing | 1.35Å | 1.46Å | |
| C69 | C68 | sing | 1.47Å | 1.53Å | |
| C85 | C68 | sing | 1.47Å | 1.38Å | Aromatic |
| C86 | C85 | sing | 1.48Å | 1.39Å | |
| C87 | C86 | doub | 1.40Å | 1.38Å | Aromatic |
| C88 | C87 | sing | 1.38Å | 1.39Å | Aromatic |
| C89 | C88 | doub | 1.39Å | 1.39Å | Aromatic |
| CL90 | C89 | sing | 1.74Å | 1.79Å | |
| C91 | C89 | sing | 1.38Å | 1.38Å | Aromatic |
| C92 | C91 | doub | 1.38Å | 1.39Å | Aromatic |
| F93 | C92 | sing | 1.35Å | 1.36Å | |
| C31 | C61 | sing | 1.39Å | 1.40Å | Aromatic |
| C33 | C60 | sing | 1.38Å | 1.40Å | Aromatic |
| C39 | C45 | sing | 1.40Å | 1.40Å | Aromatic |
| N51 | C59 | sing | 1.47Å | 1.46Å | |
| C65 | C85 | doub | 1.39Å | 1.39Å | Aromatic |
| C73 | C80 | sing | 1.38Å | 1.39Å | Aromatic |
| C86 | C92 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | 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 | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C33 | H331 | sing | 1.08Å | 1.08Å | |
| C34 | H341 | sing | 1.08Å | 1.08Å | |
| C41 | H411 | sing | 1.08Å | 1.08Å | |
| C44 | H441 | sing | 1.08Å | 1.08Å | |
| C45 | H451 | sing | 1.08Å | 1.08Å | |
| C52 | H522 | sing | 1.09Å | 1.10Å | |
| C52 | H521 | sing | 1.09Å | 1.10Å | |
| C53 | H531 | sing | 1.09Å | 1.10Å | |
| C54 | H541 | sing | 1.09Å | 1.10Å | |
| C54 | H542 | sing | 1.09Å | 1.10Å | |
| C54 | H543 | sing | 1.09Å | 1.10Å | |
| C56 | H562 | sing | 1.09Å | 1.10Å | |
| C56 | H561 | sing | 1.09Å | 1.10Å | |
| C56 | H563 | sing | 1.09Å | 1.10Å | |
| C57 | H571 | sing | 1.09Å | 1.10Å | |
| C58 | H581 | sing | 1.09Å | 1.10Å | |
| C58 | H582 | sing | 1.09Å | 1.10Å | |
| C58 | H583 | sing | 1.09Å | 1.10Å | |
| C59 | H592 | sing | 1.09Å | 1.10Å | |
| C59 | H591 | sing | 1.09Å | 1.10Å | |
| C60 | H601 | sing | 1.08Å | 1.08Å | |
| C61 | H611 | sing | 1.08Å | 1.08Å | |
| C63 | H631 | sing | 1.08Å | 1.08Å | |
| C64 | H641 | sing | 1.08Å | 1.08Å | |
| C67 | H671 | sing | 1.08Å | 1.08Å | |
| C72 | H721 | sing | 1.09Å | 1.10Å | |
| C74 | H741 | sing | 1.08Å | 1.08Å | |
| C79 | H791 | sing | 1.08Å | 1.08Å | |
| C80 | H801 | sing | 1.08Å | 1.08Å | |
| C81 | H812 | sing | 1.09Å | 1.10Å | |
| C81 | H811 | sing | 1.09Å | 1.10Å | |
| C87 | H871 | sing | 1.08Å | 1.08Å | |
| C88 | H881 | sing | 1.08Å | 1.08Å | |
| C91 | H911 | sing | 1.08Å | 1.08Å | |
| N02 | H021 | sing | 0.97Å | 1.00Å | |
| N23 | H231 | sing | 0.97Å | 1.00Å | |
| N36 | H361 | sing | 0.97Å | 1.00Å | |
| N66 | H661 | sing | 0.97Å | 1.00Å | |
| N71 | H711 | sing | 0.97Å | 1.00Å | |
| N84 | H841 | sing | 0.97Å | 1.00Å | |
| N84 | H842 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N02 | C03 | C04 | 110.3° | 109.5° |
| C03 | N02 | C01 | 120.3° | 120.0° |
| N02 | C03 | H032 | 109.3° | 109.5° |
| N02 | C03 | H031 | 109.3° | 109.5° |
| C03 | N02 | H021 | 119.8° | 120.0° |
| C03 | C04 | O05 | 110.9° | 109.5° |
| C04 | C03 | H032 | 109.3° | 109.5° |
| C04 | C03 | H031 | 109.3° | 109.5° |
| C03 | C04 | H042 | 109.1° | 109.4° |
| C03 | C04 | H041 | 109.1° | 109.5° |
| C04 | O05 | C06 | 112.7° | 114.0° |
| O05 | C04 | H042 | 109.1° | 109.5° |
| O05 | C04 | H041 | 109.2° | 109.5° |
| O05 | C06 | C07 | 109.1° | 109.5° |
| O05 | C06 | H062 | 109.6° | 109.5° |
| O05 | C06 | H061 | 109.6° | 109.4° |
| C06 | C07 | O08 | 108.0° | 109.5° |
| C07 | C06 | H062 | 109.5° | 109.5° |
| C07 | C06 | H061 | 109.6° | 109.5° |
| C06 | C07 | H072 | 109.8° | 109.5° |
| C06 | C07 | H071 | 109.8° | 109.5° |
| C07 | O08 | C09 | 114.5° | 114.0° |
| O08 | C07 | H072 | 109.8° | 109.5° |
| O08 | C07 | H071 | 109.9° | 109.5° |
| O08 | C09 | C10 | 107.8° | 109.5° |
| O08 | C09 | H091 | 109.9° | 109.5° |
| O08 | C09 | H092 | 109.9° | 109.5° |
| C09 | C10 | O11 | 107.1° | 109.5° |
| C10 | C09 | H091 | 109.9° | 109.4° |
| C10 | C09 | H092 | 109.9° | 109.5° |
| C09 | C10 | H102 | 110.0° | 109.5° |
| C09 | C10 | H101 | 110.1° | 109.5° |
| C10 | O11 | C12 | 114.5° | 114.0° |
| O11 | C10 | H102 | 110.1° | 109.4° |
| O11 | C10 | H101 | 110.1° | 109.5° |
| O11 | C12 | C13 | 108.8° | 109.5° |
| O11 | C12 | H122 | 109.6° | 109.5° |
| O11 | C12 | H121 | 109.6° | 109.5° |
| C12 | C13 | O14 | 108.6° | 109.5° |
| C13 | C12 | H122 | 109.7° | 109.4° |
| C13 | C12 | H121 | 109.6° | 109.5° |
| C12 | C13 | H132 | 109.7° | 109.5° |
| C12 | C13 | H131 | 109.7° | 109.5° |
| C13 | O14 | C15 | 115.2° | 114.0° |
| O14 | C13 | H132 | 109.7° | 109.5° |
| O14 | C13 | H131 | 109.7° | 109.5° |
| O14 | C15 | C16 | 108.4° | 109.5° |
| O14 | C15 | H151 | 109.8° | 109.5° |
| O14 | C15 | H152 | 109.7° | 109.4° |
| C15 | C16 | O17 | 108.4° | 109.5° |
| C16 | C15 | H151 | 109.7° | 109.5° |
| C16 | C15 | H152 | 109.7° | 109.5° |
| C15 | C16 | H161 | 109.7° | 109.5° |
| C15 | C16 | H162 | 109.7° | 109.5° |
| C16 | O17 | C18 | 114.8° | 114.0° |
| O17 | C16 | H161 | 109.7° | 109.5° |
| O17 | C16 | H162 | 109.7° | 109.4° |
| O17 | C18 | C19 | 106.7° | 109.5° |
| O17 | C18 | H181 | 110.2° | 109.5° |
| O17 | C18 | H182 | 110.2° | 109.5° |
| C18 | C19 | O20 | 110.7° | 109.5° |
| C19 | C18 | H181 | 110.2° | 109.5° |
| C19 | C18 | H182 | 110.1° | 109.5° |
| C18 | C19 | H192 | 109.2° | 109.4° |
| C18 | C19 | H191 | 109.2° | 109.5° |
| C19 | O20 | C21 | 110.5° | 114.0° |
| O20 | C19 | H192 | 109.2° | 109.5° |
| O20 | C19 | H191 | 109.2° | 109.5° |
| O20 | C21 | C22 | 106.4° | 109.5° |
| O20 | C21 | H211 | 110.2° | 109.5° |
| O20 | C21 | H212 | 110.2° | 109.5° |
| C21 | C22 | N23 | 104.9° | 109.5° |
| C22 | C21 | H211 | 110.3° | 109.5° |
| C22 | C21 | H212 | 110.2° | 109.4° |
| C21 | C22 | H221 | 110.6° | 109.5° |
| C21 | C22 | H222 | 110.6° | 109.4° |
| C22 | N23 | C24 | 122.0° | 120.0° |
| N23 | C22 | H221 | 110.6° | 109.5° |
| N23 | C22 | H222 | 110.6° | 109.5° |
| C22 | N23 | H231 | 119.0° | 119.9° |
| N23 | C24 | O25 | 114.0° | 120.0° |
| N23 | C24 | C26 | 125.9° | 120.0° |
| C24 | N23 | H231 | 119.0° | 120.1° |
| O25 | C24 | C26 | 120.0° | 120.0° |
| C24 | C26 | C27 | 115.9° | 120.1° |
| C24 | C26 | C61 | 124.7° | 120.1° |
| C27 | C28 | C29 | 120.1° | 120.3° |
| C28 | C27 | C26 | 120.3° | 120.2° |
| C28 | C27 | H271 | 119.8° | 119.9° |
| C27 | C28 | H281 | 119.9° | 119.9° |
| C28 | C29 | F30 | 117.6° | 120.0° |
| C28 | C29 | C31 | 120.8° | 120.1° |
| C29 | C28 | H281 | 119.9° | 119.9° |
| F30 | C29 | C31 | 121.6° | 119.9° |
| C29 | C31 | C32 | 122.3° | 120.1° |
| C29 | C31 | C61 | 118.6° | 119.9° |
| C31 | C32 | C33 | 124.2° | 120.0° |
| C31 | C32 | C34 | 118.6° | 120.1° |
| C32 | C31 | C61 | 119.1° | 120.1° |
| C33 | C32 | C34 | 117.3° | 120.0° |
| C32 | C33 | C60 | 121.6° | 120.0° |
| C32 | C33 | H331 | 119.2° | 120.0° |
| C32 | C34 | C35 | 120.7° | 119.9° |
| C32 | C34 | H341 | 119.7° | 120.1° |
| C34 | C35 | N36 | 114.0° | 120.0° |
| C34 | C35 | C50 | 122.2° | 119.9° |
| C35 | C34 | H341 | 119.6° | 120.0° |
| N36 | C37 | O38 | 121.4° | 120.0° |
| N36 | C37 | C39 | 114.0° | 120.0° |
| C37 | N36 | C35 | 122.8° | 120.0° |
| C37 | N36 | H361 | 118.6° | 120.0° |
| O38 | C37 | C39 | 124.5° | 120.0° |
| C37 | C39 | C40 | 125.8° | 120.1° |
| C37 | C39 | C45 | 113.8° | 120.1° |
| C39 | C40 | C41 | 118.9° | 119.9° |
| C39 | C40 | C46 | 120.7° | 120.0° |
| C40 | C39 | C45 | 120.3° | 119.8° |
| C41 | C42 | F43 | 120.2° | 119.8° |
| C41 | C42 | C44 | 120.3° | 120.3° |
| C42 | C41 | C40 | 120.8° | 120.1° |
| C42 | C41 | H411 | 119.6° | 120.0° |
| F43 | C42 | C44 | 119.5° | 119.9° |
| C42 | C44 | C45 | 118.9° | 120.1° |
| C42 | C44 | H441 | 120.6° | 120.0° |
| C44 | C45 | C39 | 120.8° | 119.9° |
| C45 | C44 | H441 | 120.5° | 119.9° |
| C44 | C45 | H451 | 119.6° | 120.0° |
| C41 | C40 | C46 | 120.3° | 120.1° |
| C40 | C41 | H411 | 119.6° | 119.9° |
| C40 | C46 | F47 | 109.3° | 109.5° |
| C40 | C46 | F48 | 107.4° | 109.4° |
| C40 | C46 | F49 | 111.5° | 109.5° |
| F47 | C46 | F48 | 109.3° | 109.5° |
| F47 | C46 | F49 | 110.0° | 109.5° |
| F48 | C46 | F49 | 109.2° | 109.5° |
| N36 | C35 | C50 | 123.5° | 120.1° |
| C35 | N36 | H361 | 118.6° | 120.0° |
| C35 | C50 | N51 | 117.6° | 119.9° |
| C35 | C50 | C60 | 118.3° | 120.0° |
| N51 | C52 | C53 | 112.2° | 109.3° |
| C52 | N51 | C50 | 120.7° | 111.0° |
| C52 | N51 | C59 | 105.8° | 110.9° |
| N51 | C52 | H522 | 108.8° | 109.5° |
| N51 | C52 | H521 | 108.8° | 109.5° |
| C52 | C53 | C54 | 107.3° | 109.5° |
| C52 | C53 | N55 | 114.1° | 109.4° |
| C53 | C52 | H522 | 108.8° | 109.5° |
| C53 | C52 | H521 | 108.8° | 109.5° |
| C52 | C53 | H531 | 107.3° | 109.5° |
| C54 | C53 | N55 | 111.0° | 109.5° |
| C54 | C53 | H531 | 107.1° | 109.5° |
| C53 | C54 | H541 | 109.5° | 109.5° |
| C53 | C54 | H542 | 109.5° | 109.5° |
| C53 | C54 | H543 | 109.5° | 109.5° |
| C53 | N55 | C56 | 109.0° | 111.0° |
| C53 | N55 | C57 | 110.8° | 110.9° |
| N55 | C53 | H531 | 109.7° | 109.5° |
| C56 | N55 | C57 | 111.3° | 111.0° |
| N55 | C56 | H562 | 109.5° | 109.5° |
| N55 | C56 | H561 | 109.5° | 109.5° |
| N55 | C56 | H563 | 109.5° | 109.5° |
| N55 | C57 | C58 | 112.3° | 109.5° |
| N55 | C57 | C59 | 113.2° | 109.3° |
| N55 | C57 | H571 | 109.7° | 109.5° |
| C58 | C57 | C59 | 106.2° | 109.5° |
| C58 | C57 | H571 | 107.3° | 109.5° |
| C57 | C58 | H581 | 109.5° | 109.5° |
| C57 | C58 | H582 | 109.5° | 109.5° |
| C57 | C58 | H583 | 109.4° | 109.5° |
| C57 | C59 | N51 | 114.8° | 109.3° |
| C59 | C57 | H571 | 107.7° | 109.5° |
| C57 | C59 | H592 | 108.1° | 109.5° |
| C57 | C59 | H591 | 108.1° | 109.5° |
| N51 | C50 | C60 | 123.9° | 120.0° |
| C50 | N51 | C59 | 111.2° | 110.9° |
| C50 | C60 | C33 | 119.8° | 120.2° |
| C50 | C60 | H601 | 120.1° | 119.9° |
| C27 | C26 | C61 | 119.3° | 119.8° |
| C26 | C27 | H271 | 119.8° | 119.9° |
| C26 | C61 | C31 | 120.8° | 119.8° |
| C26 | C61 | H611 | 119.6° | 120.1° |
| N02 | C01 | O62 | 123.4° | 120.0° |
| N02 | C01 | C63 | 117.4° | 120.0° |
| C01 | N02 | H021 | 119.9° | 120.0° |
| O62 | C01 | C63 | 119.1° | 120.0° |
| C01 | C63 | C64 | 130.1° | 120.0° |
| C01 | C63 | H631 | 115.0° | 120.0° |
| C63 | C64 | C65 | 148.6° | 120.0° |
| C64 | C63 | H631 | 115.0° | 120.0° |
| C63 | C64 | H641 | 105.7° | 120.1° |
| C64 | C65 | N66 | 123.1° | 125.9° |
| C64 | C65 | C85 | 126.9° | 126.0° |
| C65 | C64 | H641 | 105.7° | 119.9° |
| C65 | N66 | C67 | 109.7° | 110.5° |
| N66 | C65 | C85 | 110.0° | 108.1° |
| C65 | N66 | H661 | 125.2° | 124.8° |
| N66 | C67 | C68 | 108.0° | 109.3° |
| N66 | C67 | H671 | 126.0° | 125.4° |
| C67 | N66 | H661 | 125.2° | 124.8° |
| C67 | C68 | C69 | 124.5° | 126.9° |
| C67 | C68 | C85 | 108.0° | 106.4° |
| C68 | C67 | H671 | 126.0° | 125.3° |
| O70 | C69 | N71 | 121.9° | 120.0° |
| O70 | C69 | C68 | 121.4° | 120.0° |
| C69 | N71 | C72 | 119.0° | 120.0° |
| N71 | C69 | C68 | 116.6° | 120.0° |
| C69 | N71 | H711 | 120.5° | 120.0° |
| N71 | C72 | C73 | 108.1° | 109.4° |
| N71 | C72 | C81 | 108.0° | 109.5° |
| N71 | C72 | H721 | 111.0° | 109.5° |
| C72 | N71 | H711 | 120.5° | 120.0° |
| C73 | C74 | C75 | 118.9° | 120.0° |
| C74 | C73 | C72 | 119.5° | 120.0° |
| C74 | C73 | C80 | 120.9° | 120.1° |
| C73 | C74 | H741 | 120.5° | 120.0° |
| C74 | C75 | CL76 | 120.5° | 120.0° |
| C74 | C75 | C77 | 120.3° | 119.9° |
| C75 | C74 | H741 | 120.5° | 120.0° |
| CL76 | C75 | C77 | 119.1° | 120.1° |
| C75 | C77 | F78 | 119.5° | 120.0° |
| C75 | C77 | C79 | 120.3° | 120.0° |
| F78 | C77 | C79 | 120.1° | 120.0° |
| C77 | C79 | C80 | 120.0° | 120.0° |
| C77 | C79 | H791 | 120.0° | 120.0° |
| C79 | C80 | C73 | 119.5° | 120.0° |
| C80 | C79 | H791 | 120.0° | 120.0° |
| C79 | C80 | H801 | 120.2° | 120.0° |
| C73 | C72 | C81 | 109.6° | 109.5° |
| C72 | C73 | C80 | 119.5° | 119.9° |
| C73 | C72 | H721 | 110.1° | 109.5° |
| C72 | C81 | C82 | 112.9° | 109.5° |
| C81 | C72 | H721 | 109.9° | 109.5° |
| C72 | C81 | H812 | 108.6° | 109.5° |
| C72 | C81 | H811 | 108.6° | 109.4° |
| C81 | C82 | O83 | 119.4° | 120.0° |
| C81 | C82 | N84 | 118.2° | 120.0° |
| C82 | C81 | H812 | 108.6° | 109.5° |
| C82 | C81 | H811 | 108.6° | 109.5° |
| O83 | C82 | N84 | 122.4° | 120.0° |
| C82 | N84 | H841 | 120.0° | 120.0° |
| C82 | N84 | H842 | 120.0° | 120.0° |
| C69 | C68 | C85 | 127.5° | 126.8° |
| C68 | C85 | C86 | 126.1° | 127.1° |
| C68 | C85 | C65 | 104.4° | 105.8° |
| C85 | C86 | C87 | 119.6° | 120.1° |
| C86 | C85 | C65 | 129.5° | 127.1° |
| C85 | C86 | C92 | 120.8° | 120.2° |
| C86 | C87 | C88 | 120.3° | 119.9° |
| C87 | C86 | C92 | 119.6° | 119.7° |
| C86 | C87 | H871 | 119.9° | 120.1° |
| C87 | C88 | C89 | 120.0° | 120.2° |
| C88 | C87 | H871 | 119.9° | 120.0° |
| C87 | C88 | H881 | 120.0° | 119.9° |
| C88 | C89 | CL90 | 120.3° | 119.9° |
| C88 | C89 | C91 | 120.0° | 120.3° |
| C89 | C88 | H881 | 120.0° | 119.9° |
| CL90 | C89 | C91 | 119.7° | 119.8° |
| C89 | C91 | C92 | 119.7° | 120.1° |
| C89 | C91 | H911 | 120.1° | 120.0° |
| C91 | C92 | F93 | 119.5° | 120.1° |
| C91 | C92 | C86 | 120.4° | 119.8° |
| C92 | C91 | H911 | 120.2° | 119.9° |
| F93 | C92 | C86 | 120.1° | 120.1° |
| C31 | C61 | H611 | 119.6° | 120.1° |
| C60 | C33 | H331 | 119.2° | 120.0° |
| C33 | C60 | H601 | 120.1° | 119.9° |
| C39 | C45 | H451 | 119.6° | 120.1° |
| N51 | C59 | H592 | 108.1° | 109.5° |
| N51 | C59 | H591 | 108.1° | 109.5° |
| C73 | C80 | H801 | 120.2° | 120.0° |
| H181 | C18 | H182 | 109.5° | 109.4° |
| H192 | C19 | H191 | 109.4° | 109.4° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.4° |
| H032 | C03 | H031 | 109.5° | 109.4° |
| H042 | C04 | H041 | 109.5° | 109.5° |
| H062 | C06 | H061 | 109.5° | 109.5° |
| H072 | C07 | H071 | 109.5° | 109.4° |
| H091 | C09 | H092 | 109.5° | 109.5° |
| H102 | C10 | H101 | 109.5° | 109.5° |
| H122 | C12 | H121 | 109.4° | 109.5° |
| H132 | C13 | H131 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.4° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.4° |
| H522 | C52 | H521 | 109.5° | 109.5° |
| H541 | C54 | H542 | 109.5° | 109.4° |
| H541 | C54 | H543 | 109.5° | 109.4° |
| H542 | C54 | H543 | 109.5° | 109.5° |
| H562 | C56 | H561 | 109.5° | 109.5° |
| H562 | C56 | H563 | 109.4° | 109.4° |
| H561 | C56 | H563 | 109.5° | 109.5° |
| H581 | C58 | H582 | 109.4° | 109.5° |
| H581 | C58 | H583 | 109.5° | 109.4° |
| H582 | C58 | H583 | 109.5° | 109.5° |
| H592 | C59 | H591 | 109.5° | 109.5° |
| H812 | C81 | H811 | 109.5° | 109.4° |
| H841 | N84 | H842 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N02 | C03 | C04 | H032 | 120.1° | 120.0° |
| N02 | C03 | C04 | H031 | 120.1° | 120.0° |
| N02 | C03 | C04 | O05 | 47.3° | 65.0° |
| C03 | N02 | C01 | H021 | 180.0° | 180.0° |
| C03 | N02 | C01 | O62 | 1.1° | 0.0° |
| C03 | N02 | C01 | C63 | 178.6° | 180.0° |
| N02 | C03 | H032 | H031 | 119.6° | 120.0° |
| N02 | C03 | C04 | H042 | 72.9° | 175.0° |
| N02 | C03 | C04 | H041 | 167.6° | 55.0° |
| C03 | C04 | O05 | H042 | 120.2° | 119.9° |
| C03 | C04 | O05 | H041 | 120.2° | 120.0° |
| C03 | C04 | O05 | C06 | 166.0° | 180.0° |
| C04 | C03 | N02 | C01 | 165.1° | 180.0° |
| C04 | C03 | H032 | H031 | 119.6° | 120.0° |
| C03 | C04 | H042 | H041 | 119.3° | 120.0° |
| C04 | C03 | N02 | H021 | 14.9° | 0.0° |
| C04 | O05 | C06 | C07 | 111.6° | 180.0° |
| O05 | C04 | C03 | H032 | 167.5° | 175.0° |
| O05 | C04 | C03 | H031 | 72.8° | 55.0° |
| O05 | C04 | H042 | H041 | 119.4° | 120.0° |
| C04 | O05 | C06 | H062 | 8.3° | 60.0° |
| C04 | O05 | C06 | H061 | 128.5° | 60.0° |
| O05 | C06 | C07 | H062 | 119.9° | 120.0° |
| O05 | C06 | C07 | H061 | 120.0° | 120.0° |
| O05 | C06 | C07 | O08 | 79.9° | 65.0° |
| C06 | O05 | C04 | H042 | 73.8° | 60.0° |
| C06 | O05 | C04 | H041 | 45.8° | 60.0° |
| O05 | C06 | H062 | H061 | 120.2° | 120.0° |
| O05 | C06 | C07 | H072 | 160.3° | 175.0° |
| O05 | C06 | C07 | H071 | 39.9° | 55.0° |
| C06 | C07 | O08 | H072 | 119.7° | 120.0° |
| C06 | C07 | O08 | H071 | 119.8° | 120.0° |
| C06 | C07 | O08 | C09 | 92.3° | 180.0° |
| C07 | C06 | H062 | H061 | 120.2° | 120.0° |
| C06 | C07 | H072 | H071 | 120.7° | 120.0° |
| C07 | O08 | C09 | C10 | 163.0° | 180.0° |
| O08 | C07 | C06 | H062 | 40.0° | 175.0° |
| O08 | C07 | C06 | H061 | 160.1° | 55.0° |
| O08 | C07 | H072 | H071 | 120.7° | 120.0° |
| C07 | O08 | C09 | H091 | 43.2° | 60.0° |
| C07 | O08 | C09 | H092 | 77.3° | 60.0° |
| O08 | C09 | C10 | H091 | 119.7° | 120.0° |
| O08 | C09 | C10 | H092 | 119.7° | 120.0° |
| O08 | C09 | C10 | O11 | 158.7° | 65.0° |
| C09 | O08 | C07 | H072 | 27.5° | 60.0° |
| C09 | O08 | C07 | H071 | 148.0° | 60.0° |
| O08 | C09 | H091 | H092 | 120.7° | 120.0° |
| O08 | C09 | C10 | H102 | 81.7° | 175.0° |
| O08 | C09 | C10 | H101 | 39.1° | 55.0° |
| C09 | C10 | O11 | H102 | 119.6° | 120.0° |
| C09 | C10 | O11 | H101 | 119.6° | 120.0° |
| C09 | C10 | O11 | C12 | 127.6° | 180.0° |
| C10 | C09 | H091 | H092 | 120.8° | 120.0° |
| C09 | C10 | H102 | H101 | 121.1° | 120.1° |
| C10 | O11 | C12 | C13 | 167.6° | 180.0° |
| O11 | C10 | C09 | H091 | 39.0° | 175.0° |
| O11 | C10 | C09 | H092 | 81.6° | 55.0° |
| O11 | C10 | H102 | H101 | 121.1° | 120.0° |
| C10 | O11 | C12 | H122 | 72.5° | 60.0° |
| C10 | O11 | C12 | H121 | 47.6° | 60.0° |
| O11 | C12 | C13 | H122 | 119.9° | 120.0° |
| O11 | C12 | C13 | H121 | 119.9° | 120.0° |
| O11 | C12 | C13 | O14 | 19.0° | 65.0° |
| C12 | O11 | C10 | H102 | 112.8° | 60.0° |
| C12 | O11 | C10 | H101 | 8.0° | 60.0° |
| O11 | C12 | H122 | H121 | 120.3° | 120.0° |
| O11 | C12 | C13 | H132 | 100.8° | 175.0° |
| O11 | C12 | C13 | H131 | 138.9° | 55.0° |
| C12 | C13 | O14 | H132 | 119.8° | 120.0° |
| C12 | C13 | O14 | H131 | 119.9° | 120.0° |
| C12 | C13 | O14 | C15 | 72.5° | 180.0° |
| C13 | C12 | H122 | H121 | 120.3° | 120.0° |
| C12 | C13 | H132 | H131 | 120.4° | 120.0° |
| C13 | O14 | C15 | C16 | 120.6° | 180.0° |
| O14 | C13 | C12 | H122 | 138.9° | 175.0° |
| O14 | C13 | C12 | H121 | 100.9° | 55.0° |
| O14 | C13 | H132 | H131 | 120.4° | 120.0° |
| C13 | O14 | C15 | H151 | 0.8° | 60.0° |
| C13 | O14 | C15 | H152 | 119.5° | 60.0° |
| O14 | C15 | C16 | H151 | 119.9° | 120.0° |
| O14 | C15 | C16 | H152 | 119.9° | 119.9° |
| O14 | C15 | C16 | O17 | 117.8° | 64.9° |
| C15 | O14 | C13 | H132 | 167.6° | 60.0° |
| C15 | O14 | C13 | H131 | 47.3° | 60.0° |
| O14 | C15 | H151 | H152 | 120.5° | 119.9° |
| O14 | C15 | C16 | H161 | 122.3° | 175.0° |
| O14 | C15 | C16 | H162 | 2.0° | 55.0° |
| C15 | C16 | O17 | H161 | 119.8° | 120.1° |
| C15 | C16 | O17 | H162 | 119.8° | 120.0° |
| C15 | C16 | O17 | C18 | 148.3° | 180.0° |
| C16 | C15 | H151 | H152 | 120.5° | 120.1° |
| C15 | C16 | H161 | H162 | 120.5° | 120.0° |
| C16 | O17 | C18 | C19 | 75.4° | 180.0° |
| C16 | O17 | C18 | H181 | 165.1° | 60.0° |
| C16 | O17 | C18 | H182 | 44.2° | 59.9° |
| O17 | C16 | C15 | H151 | 2.0° | 175.0° |
| O17 | C16 | C15 | H152 | 122.3° | 55.0° |
| O17 | C16 | H161 | H162 | 120.5° | 119.9° |
| O17 | C18 | C19 | H181 | 119.5° | 120.0° |
| O17 | C18 | C19 | H182 | 119.6° | 120.0° |
| O17 | C18 | C19 | O20 | 128.7° | 65.0° |
| O17 | C18 | H181 | H182 | 121.3° | 120.0° |
| O17 | C18 | C19 | H192 | 111.1° | 175.0° |
| O17 | C18 | C19 | H191 | 8.5° | 55.0° |
| C18 | O17 | C16 | H161 | 91.9° | 59.9° |
| C18 | O17 | C16 | H162 | 28.5° | 60.0° |
| C18 | C19 | O20 | H192 | 120.2° | 120.0° |
| C18 | C19 | O20 | H191 | 120.2° | 120.0° |
| C18 | C19 | O20 | C21 | 144.8° | 180.0° |
| C19 | C18 | H181 | H182 | 121.3° | 120.0° |
| C18 | C19 | H192 | H191 | 119.4° | 119.9° |
| C19 | O20 | C21 | C22 | 159.1° | 180.0° |
| O20 | C19 | C18 | H181 | 9.1° | 175.0° |
| O20 | C19 | C18 | H182 | 111.8° | 55.0° |
| O20 | C19 | H192 | H191 | 119.4° | 120.1° |
| C19 | O20 | C21 | H211 | 81.4° | 60.0° |
| C19 | O20 | C21 | H212 | 39.6° | 60.0° |
| O20 | C21 | C22 | H211 | 119.5° | 120.0° |
| O20 | C21 | C22 | H212 | 119.5° | 120.0° |
| O20 | C21 | C22 | N23 | 18.0° | 65.0° |
| C21 | O20 | C19 | H192 | 24.6° | 60.0° |
| C21 | O20 | C19 | H191 | 95.0° | 60.0° |
| O20 | C21 | H211 | H212 | 121.4° | 120.1° |
| O20 | C21 | C22 | H221 | 101.3° | 174.9° |
| O20 | C21 | C22 | H222 | 137.3° | 55.0° |
| C21 | C22 | N23 | H221 | 119.3° | 120.0° |
| C21 | C22 | N23 | H222 | 119.3° | 120.0° |
| C21 | C22 | N23 | C24 | 165.6° | 180.0° |
| C22 | C21 | H211 | H212 | 121.4° | 119.9° |
| C21 | C22 | H221 | H222 | 122.1° | 119.9° |
| C21 | C22 | N23 | H231 | 14.4° | 0.0° |
| C22 | N23 | C24 | H231 | 180.0° | 180.0° |
| C22 | N23 | C24 | O25 | 180.0° | 0.0° |
| C22 | N23 | C24 | C26 | 1.1° | 180.0° |
| N23 | C22 | C21 | H211 | 137.5° | 175.0° |
| N23 | C22 | C21 | H212 | 101.5° | 55.0° |
| N23 | C22 | H221 | H222 | 122.1° | 120.0° |
| N23 | C24 | O25 | C26 | 179.0° | 180.0° |
| N23 | C24 | C26 | C27 | 127.4° | 0.0° |
| N23 | C24 | C26 | C61 | 54.7° | 179.8° |
| C24 | N23 | C22 | H221 | 46.4° | 60.0° |
| C24 | N23 | C22 | H222 | 75.1° | 60.0° |
| O25 | C24 | C26 | C27 | 51.4° | 180.0° |
| O25 | C24 | C26 | C61 | 126.5° | 0.3° |
| O25 | C24 | N23 | H231 | 0.0° | 180.0° |
| C24 | C26 | C27 | C28 | 179.4° | 180.0° |
| C24 | C26 | C27 | C61 | 178.1° | 179.8° |
| C24 | C26 | C61 | C31 | 178.9° | 179.7° |
| C24 | C26 | C27 | H271 | 0.6° | 0.1° |
| C24 | C26 | C61 | H611 | 1.1° | 0.2° |
| C26 | C24 | N23 | H231 | 178.9° | 0.0° |
| C27 | C28 | C29 | H281 | 180.0° | 180.0° |
| C27 | C28 | C29 | F30 | 178.9° | 180.0° |
| C27 | C28 | C29 | C31 | 0.3° | 0.0° |
| C28 | C27 | C26 | H271 | 180.0° | 180.0° |
| C28 | C27 | C26 | C61 | 1.3° | 0.3° |
| C28 | C29 | F30 | C31 | 179.2° | 180.0° |
| C28 | C29 | C31 | C32 | 179.7° | 180.0° |
| C29 | C28 | C27 | C26 | 1.0° | 0.0° |
| C28 | C29 | C31 | C61 | 0.0° | 0.2° |
| C29 | C28 | C27 | H271 | 179.1° | 180.0° |
| F30 | C29 | C31 | C32 | 1.1° | 0.0° |
| F30 | C29 | C31 | C61 | 179.2° | 179.8° |
| F30 | C29 | C28 | H281 | 1.0° | 0.0° |
| C29 | C31 | C32 | C61 | 179.7° | 179.8° |
| C29 | C31 | C32 | C33 | 34.5° | 130.0° |
| C29 | C31 | C32 | C34 | 145.6° | 50.2° |
| C29 | C31 | C61 | C26 | 0.4° | 0.5° |
| C31 | C29 | C28 | H281 | 179.8° | 180.0° |
| C29 | C31 | C61 | H611 | 179.6° | 180.0° |
| C31 | C32 | C33 | C34 | 180.0° | 179.8° |
| C31 | C32 | C34 | C35 | 178.0° | 180.0° |
| C32 | C31 | C61 | C26 | 179.3° | 179.7° |
| C31 | C32 | C33 | C60 | 179.6° | 180.0° |
| C31 | C32 | C33 | H331 | 0.4° | 0.1° |
| C31 | C32 | C34 | H341 | 2.0° | 0.0° |
| C32 | C31 | C61 | H611 | 0.7° | 0.2° |
| C33 | C32 | C34 | C35 | 2.0° | 0.2° |
| C32 | C33 | C60 | C50 | 0.2° | 0.0° |
| C33 | C32 | C31 | C61 | 145.2° | 49.8° |
| C32 | C33 | C60 | H331 | 180.0° | 179.9° |
| C33 | C32 | C34 | H341 | 178.0° | 179.7° |
| C32 | C33 | C60 | H601 | 179.8° | 180.0° |
| C32 | C34 | C35 | H341 | 180.0° | 179.9° |
| C32 | C34 | C35 | N36 | 177.1° | 180.0° |
| C32 | C34 | C35 | C50 | 3.5° | 0.1° |
| C34 | C32 | C31 | C61 | 34.8° | 130.0° |
| C34 | C32 | C33 | C60 | 0.4° | 0.3° |
| C34 | C32 | C33 | H331 | 179.6° | 179.8° |
| C34 | C35 | N36 | C37 | 64.7° | 33.6° |
| C34 | C35 | N36 | C50 | 173.5° | 179.9° |
| C34 | C35 | C50 | N51 | 180.0° | 180.0° |
| C34 | C35 | C50 | C60 | 3.2° | 0.3° |
| C34 | C35 | N36 | H361 | 115.3° | 146.6° |
| N36 | C37 | O38 | C39 | 175.9° | 180.0° |
| N36 | C37 | C39 | C40 | 140.7° | 179.7° |
| C37 | N36 | C35 | H361 | 180.0° | 179.9° |
| C37 | N36 | C35 | C50 | 121.8° | 146.5° |
| N36 | C37 | C39 | C45 | 44.3° | 0.0° |
| O38 | C37 | C39 | C40 | 43.1° | 0.3° |
| O38 | C37 | N36 | C35 | 3.6° | 4.7° |
| O38 | C37 | C39 | C45 | 131.9° | 180.0° |
| O38 | C37 | N36 | H361 | 176.4° | 175.4° |
| C37 | C39 | C40 | C45 | 174.7° | 179.7° |
| C37 | C39 | C45 | C44 | 178.1° | 179.7° |
| C37 | C39 | C40 | C41 | 177.7° | 179.9° |
| C37 | C39 | C40 | C46 | 4.4° | 0.0° |
| C39 | C37 | N36 | C35 | 172.7° | 175.3° |
| C37 | C39 | C45 | H451 | 1.9° | 0.0° |
| C39 | C37 | N36 | H361 | 7.3° | 4.6° |
| C39 | C40 | C41 | C42 | 2.0° | 0.0° |
| C40 | C39 | C45 | C44 | 2.7° | 0.5° |
| C39 | C40 | C41 | C46 | 177.8° | 179.9° |
| C39 | C40 | C46 | F47 | 164.2° | 180.0° |
| C39 | C40 | C46 | F48 | 45.7° | 60.1° |
| C39 | C40 | C46 | F49 | 74.0° | 59.9° |
| C39 | C40 | C41 | H411 | 178.0° | 180.0° |
| C40 | C39 | C45 | H451 | 177.3° | 179.8° |
| C41 | C42 | F43 | C44 | 179.7° | 179.9° |
| C41 | C42 | C44 | C45 | 0.3° | 0.4° |
| C42 | C41 | C40 | H411 | 180.0° | 180.0° |
| C42 | C41 | C40 | C46 | 179.8° | 180.0° |
| C41 | C42 | C44 | H441 | 179.7° | 180.0° |
| F43 | C42 | C44 | C45 | 180.0° | 179.7° |
| F43 | C42 | C41 | C40 | 179.7° | 179.9° |
| F43 | C42 | C41 | H411 | 0.4° | 0.0° |
| F43 | C42 | C44 | H441 | 0.0° | 0.1° |
| C42 | C44 | C45 | H441 | 180.0° | 179.6° |
| C44 | C42 | C41 | C40 | 0.6° | 0.0° |
| C42 | C44 | C45 | C39 | 1.3° | 0.6° |
| C44 | C42 | C41 | H411 | 179.3° | 179.9° |
| C42 | C44 | C45 | H451 | 178.7° | 179.7° |
| C44 | C45 | C39 | H451 | 180.0° | 179.7° |
| C41 | C40 | C46 | F47 | 13.6° | 0.0° |
| C41 | C40 | C46 | F48 | 132.1° | 120.0° |
| C41 | C40 | C46 | F49 | 108.2° | 120.0° |
| C41 | C40 | C39 | C45 | 3.0° | 0.2° |
| C40 | C46 | F47 | F48 | 117.3° | 119.9° |
| C40 | C46 | F47 | F49 | 122.8° | 120.1° |
| C40 | C46 | F48 | F49 | 121.1° | 120.0° |
| C46 | C40 | C39 | C45 | 179.1° | 179.7° |
| C46 | C40 | C41 | H411 | 0.1° | 0.0° |
| F47 | C46 | F48 | F49 | 120.3° | 120.0° |
| N36 | C35 | C50 | N51 | 7.0° | 0.1° |
| N36 | C35 | C50 | C60 | 176.2° | 179.7° |
| N36 | C35 | C34 | H341 | 2.9° | 0.1° |
| C35 | C50 | N51 | C52 | 164.0° | 120.0° |
| C35 | C50 | N51 | C60 | 176.6° | 179.6° |
| C35 | C50 | C60 | C33 | 1.5° | 0.3° |
| C35 | C50 | N51 | C59 | 71.3° | 116.3° |
| C50 | C35 | C34 | H341 | 176.5° | 180.0° |
| C35 | C50 | C60 | H601 | 178.5° | 179.7° |
| C50 | C35 | N36 | H361 | 58.2° | 33.4° |
| N51 | C52 | C53 | H522 | 120.4° | 120.0° |
| N51 | C52 | C53 | H521 | 120.4° | 120.0° |
| N51 | C52 | C53 | C54 | 178.8° | 178.4° |
| N51 | C52 | C53 | N55 | 57.8° | 58.4° |
| C52 | N51 | C59 | C57 | 52.9° | 59.4° |
| C52 | N51 | C50 | C59 | 124.7° | 123.8° |
| C52 | N51 | C50 | C60 | 19.4° | 59.7° |
| N51 | C52 | H522 | H521 | 118.8° | 120.1° |
| N51 | C52 | C53 | H531 | 64.0° | 61.6° |
| C52 | N51 | C59 | H592 | 67.8° | 60.6° |
| C52 | N51 | C59 | H591 | 173.7° | 179.3° |
| C52 | C53 | C54 | N55 | 125.3° | 119.9° |
| C52 | C53 | C54 | H531 | 115.0° | 120.0° |
| C52 | C53 | N55 | H531 | 120.5° | 120.0° |
| C52 | C53 | N55 | C56 | 176.4° | 176.8° |
| C52 | C53 | N55 | C57 | 53.6° | 59.3° |
| C53 | C52 | N51 | C50 | 179.0° | 176.9° |
| C53 | C52 | N51 | C59 | 53.8° | 59.3° |
| C53 | C52 | H522 | H521 | 118.8° | 120.0° |
| C52 | C53 | C54 | H541 | 180.0° | 59.9° |
| C52 | C53 | C54 | H542 | 60.0° | 180.0° |
| C52 | C53 | C54 | H543 | 60.0° | 60.0° |
| C54 | C53 | N55 | H531 | 118.2° | 120.0° |
| C54 | C53 | N55 | C56 | 62.3° | 56.8° |
| C54 | C53 | N55 | C57 | 174.9° | 179.3° |
| C54 | C53 | C52 | H522 | 60.8° | 61.6° |
| C54 | C53 | C52 | H521 | 58.4° | 58.4° |
| C53 | C54 | H541 | H542 | 120.0° | 120.1° |
| C53 | C54 | H541 | H543 | 120.0° | 120.0° |
| C53 | C54 | H542 | H543 | 120.0° | 120.1° |
| C53 | N55 | C56 | C57 | 122.5° | 123.8° |
| C53 | N55 | C57 | C58 | 171.0° | 179.3° |
| C53 | N55 | C57 | C59 | 50.7° | 59.3° |
| N55 | C53 | C52 | H522 | 62.6° | 178.4° |
| N55 | C53 | C52 | H521 | 178.2° | 61.6° |
| N55 | C53 | C54 | H541 | 54.7° | 179.9° |
| N55 | C53 | C54 | H542 | 65.3° | 60.1° |
| N55 | C53 | C54 | H543 | 174.7° | 60.0° |
| C53 | N55 | C56 | H562 | 180.0° | 176.2° |
| C53 | N55 | C56 | H561 | 60.0° | 56.2° |
| C53 | N55 | C56 | H563 | 60.0° | 63.9° |
| C53 | N55 | C57 | H571 | 69.7° | 60.6° |
| C56 | N55 | C57 | C58 | 67.6° | 56.8° |
| C56 | N55 | C57 | C59 | 172.1° | 176.8° |
| C56 | N55 | C53 | H531 | 55.9° | 63.2° |
| N55 | C56 | H562 | H561 | 120.0° | 120.1° |
| N55 | C56 | H562 | H563 | 120.0° | 119.9° |
| N55 | C56 | H561 | H563 | 120.0° | 120.0° |
| C56 | N55 | C57 | H571 | 51.7° | 63.2° |
| N55 | C57 | C58 | C59 | 124.3° | 119.9° |
| N55 | C57 | C58 | H571 | 120.7° | 120.1° |
| N55 | C57 | C59 | H571 | 121.6° | 120.0° |
| N55 | C57 | C59 | N51 | 53.3° | 58.4° |
| C57 | N55 | C53 | H531 | 66.9° | 60.6° |
| C57 | N55 | C56 | H562 | 57.5° | 60.0° |
| C57 | N55 | C56 | H561 | 177.5° | 180.0° |
| C57 | N55 | C56 | H563 | 62.5° | 59.9° |
| N55 | C57 | C58 | H581 | 180.0° | 60.0° |
| N55 | C57 | C58 | H582 | 60.0° | 179.9° |
| N55 | C57 | C58 | H583 | 60.0° | 60.0° |
| N55 | C57 | C59 | H592 | 67.5° | 61.5° |
| N55 | C57 | C59 | H591 | 174.1° | 178.4° |
| C58 | C57 | C59 | H571 | 114.7° | 120.0° |
| C58 | C57 | C59 | N51 | 177.0° | 178.4° |
| C57 | C58 | H581 | H582 | 120.0° | 120.1° |
| C57 | C58 | H581 | H583 | 120.0° | 120.0° |
| C57 | C58 | H582 | H583 | 120.0° | 120.0° |
| C58 | C57 | C59 | H592 | 56.2° | 58.5° |
| C58 | C57 | C59 | H591 | 62.2° | 61.7° |
| C57 | C59 | N51 | C50 | 174.3° | 176.8° |
| C57 | C59 | N51 | H592 | 120.8° | 119.9° |
| C57 | C59 | N51 | H591 | 120.8° | 120.0° |
| C59 | C57 | C58 | H581 | 55.7° | 179.9° |
| C59 | C57 | C58 | H582 | 64.3° | 60.1° |
| C59 | C57 | C58 | H583 | 175.7° | 59.9° |
| C57 | C59 | H592 | H591 | 117.5° | 120.1° |
| N51 | C50 | C60 | C33 | 178.1° | 179.9° |
| C50 | N51 | C52 | H522 | 60.5° | 56.9° |
| C50 | N51 | C52 | H521 | 58.7° | 63.2° |
| C50 | N51 | C59 | H592 | 64.9° | 63.2° |
| C50 | N51 | C59 | H591 | 53.5° | 56.8° |
| N51 | C50 | C60 | H601 | 1.9° | 0.1° |
| C50 | C60 | C33 | H601 | 180.0° | 180.0° |
| C60 | C50 | N51 | C59 | 105.3° | 64.1° |
| C50 | C60 | C33 | H331 | 179.8° | 179.9° |
| C27 | C26 | C61 | C31 | 1.0° | 0.5° |
| C26 | C27 | C28 | H281 | 179.1° | 180.0° |
| C27 | C26 | C61 | H611 | 178.9° | 180.0° |
| C26 | C61 | C31 | H611 | 180.0° | 179.5° |
| C61 | C26 | C27 | H271 | 178.7° | 179.7° |
| N02 | C01 | O62 | C63 | 177.5° | 180.0° |
| N02 | C01 | C63 | C64 | 108.4° | 180.0° |
| C01 | N02 | C03 | H032 | 74.8° | 60.0° |
| C01 | N02 | C03 | H031 | 45.0° | 60.0° |
| N02 | C01 | C63 | H631 | 71.6° | 0.0° |
| O62 | C01 | C63 | C64 | 74.0° | 0.1° |
| O62 | C01 | C63 | H631 | 106.0° | 180.0° |
| O62 | C01 | N02 | H021 | 178.8° | 180.0° |
| C01 | C63 | C64 | H631 | 180.0° | 179.9° |
| C01 | C63 | C64 | C65 | 179.1° | 180.0° |
| C01 | C63 | C64 | H641 | 0.9° | 0.1° |
| C63 | C01 | N02 | H021 | 1.3° | 0.0° |
| C63 | C64 | C65 | H641 | 180.0° | 179.9° |
| C63 | C64 | C65 | N66 | 92.0° | 0.2° |
| C63 | C64 | C65 | C85 | 87.8° | 180.0° |
| C64 | C65 | N66 | C85 | 179.8° | 179.8° |
| C64 | C65 | N66 | C67 | 180.0° | 180.0° |
| C64 | C65 | C85 | C68 | 179.8° | 180.0° |
| C64 | C65 | C85 | C86 | 0.6° | 0.0° |
| C65 | C64 | C63 | H631 | 0.9° | 0.1° |
| C64 | C65 | N66 | H661 | 0.0° | 0.1° |
| C65 | N66 | C67 | H661 | 180.0° | 179.9° |
| C65 | N66 | C67 | C68 | 0.0° | 0.1° |
| N66 | C65 | C85 | C68 | 0.4° | 0.2° |
| N66 | C65 | C85 | C86 | 179.1° | 179.8° |
| N66 | C65 | C64 | H641 | 88.0° | 179.7° |
| C65 | N66 | C67 | H671 | 180.0° | 180.0° |
| N66 | C67 | C68 | H671 | 180.0° | 179.9° |
| N66 | C67 | C68 | C69 | 178.8° | 180.0° |
| N66 | C67 | C68 | C85 | 0.3° | 0.0° |
| C67 | N66 | C65 | C85 | 0.3° | 0.2° |
| C67 | C68 | C69 | O70 | 174.1° | 180.0° |
| C67 | C68 | C69 | N71 | 4.1° | 0.0° |
| C67 | C68 | C69 | C85 | 178.2° | 180.0° |
| C67 | C68 | C85 | C86 | 179.1° | 179.8° |
| C67 | C68 | C85 | C65 | 0.5° | 0.2° |
| C68 | C67 | N66 | H661 | 179.9° | 180.0° |
| O70 | C69 | N71 | C68 | 178.1° | 180.0° |
| O70 | C69 | N71 | C72 | 0.0° | 5.0° |
| O70 | C69 | C68 | C85 | 4.1° | 0.0° |
| O70 | C69 | N71 | H711 | 180.0° | 175.0° |
| C69 | N71 | C72 | H711 | 180.0° | 179.9° |
| C69 | N71 | C72 | C73 | 96.3° | 88.6° |
| C69 | N71 | C72 | C81 | 145.2° | 151.4° |
| N71 | C69 | C68 | C85 | 177.8° | 180.0° |
| C69 | N71 | C72 | H721 | 24.6° | 31.4° |
| N71 | C72 | C73 | C74 | 17.3° | 39.8° |
| N71 | C72 | C73 | C81 | 117.5° | 120.0° |
| N71 | C72 | C73 | H721 | 121.4° | 120.0° |
| N71 | C72 | C81 | H721 | 121.3° | 120.0° |
| N71 | C72 | C81 | C82 | 72.6° | 65.8° |
| C72 | N71 | C69 | C68 | 178.1° | 175.0° |
| N71 | C72 | C73 | C80 | 163.6° | 140.0° |
| N71 | C72 | C81 | H812 | 48.0° | 54.2° |
| N71 | C72 | C81 | H811 | 166.9° | 174.1° |
| C73 | C74 | C75 | H741 | 180.0° | 179.9° |
| C73 | C74 | C75 | CL76 | 180.0° | 180.0° |
| C73 | C74 | C75 | C77 | 0.3° | 0.0° |
| C74 | C73 | C80 | C79 | 0.1° | 0.5° |
| C74 | C73 | C72 | C80 | 179.1° | 179.8° |
| C74 | C73 | C72 | C81 | 100.2° | 80.2° |
| C74 | C73 | C72 | H721 | 138.7° | 159.7° |
| C74 | C73 | C80 | H801 | 179.9° | 179.8° |
| C74 | C75 | CL76 | C77 | 179.7° | 180.0° |
| C74 | C75 | C77 | F78 | 179.6° | 179.9° |
| C74 | C75 | C77 | C79 | 0.3° | 0.0° |
| C75 | C74 | C73 | C72 | 178.9° | 180.0° |
| C75 | C74 | C73 | C80 | 0.2° | 0.2° |
| CL76 | C75 | C77 | F78 | 0.7° | 0.0° |
| CL76 | C75 | C77 | C79 | 180.0° | 180.0° |
| CL76 | C75 | C74 | H741 | 0.0° | 0.1° |
| C75 | C77 | F78 | C79 | 179.3° | 179.9° |
| C75 | C77 | C79 | C80 | 0.3° | 0.3° |
| C77 | C75 | C74 | H741 | 179.7° | 180.0° |
| C75 | C77 | C79 | H791 | 179.7° | 180.0° |
| F78 | C77 | C79 | C80 | 179.6° | 179.8° |
| F78 | C77 | C79 | H791 | 0.4° | 0.1° |
| C77 | C79 | C80 | H791 | 180.0° | 179.7° |
| C77 | C79 | C80 | C73 | 0.2° | 0.5° |
| C77 | C79 | C80 | H801 | 179.8° | 179.8° |
| C79 | C80 | C73 | C72 | 178.9° | 179.7° |
| C79 | C80 | C73 | H801 | 180.0° | 179.7° |
| C73 | C72 | C81 | H721 | 121.1° | 120.0° |
| C73 | C72 | C81 | C82 | 169.9° | 174.2° |
| C72 | C73 | C74 | H741 | 1.1° | 0.1° |
| C72 | C73 | C80 | H801 | 1.1° | 0.0° |
| C73 | C72 | C81 | H812 | 69.6° | 65.7° |
| C73 | C72 | C81 | H811 | 49.3° | 54.2° |
| C73 | C72 | N71 | H711 | 83.7° | 91.5° |
| C72 | C81 | C82 | H812 | 120.5° | 120.0° |
| C72 | C81 | C82 | H811 | 120.5° | 120.0° |
| C72 | C81 | C82 | O83 | 43.0° | 4.6° |
| C72 | C81 | C82 | N84 | 135.3° | 175.4° |
| C81 | C72 | C73 | C80 | 78.9° | 100.0° |
| C72 | C81 | H812 | H811 | 118.4° | 119.9° |
| C81 | C72 | N71 | H711 | 34.8° | 28.6° |
| C81 | C82 | O83 | N84 | 178.1° | 180.0° |
| C82 | C81 | C72 | H721 | 48.7° | 54.2° |
| C82 | C81 | H812 | H811 | 118.4° | 120.0° |
| C81 | C82 | N84 | H841 | 178.2° | 0.0° |
| C81 | C82 | N84 | H842 | 1.8° | 179.9° |
| O83 | C82 | C81 | H812 | 163.5° | 115.4° |
| O83 | C82 | C81 | H811 | 77.5° | 124.6° |
| O83 | C82 | N84 | H841 | 0.0° | 180.0° |
| O83 | C82 | N84 | H842 | 180.0° | 0.1° |
| N84 | C82 | C81 | H812 | 14.7° | 64.6° |
| N84 | C82 | C81 | H811 | 104.2° | 55.4° |
| C82 | N84 | H841 | H842 | 180.0° | 179.9° |
| C69 | C68 | C85 | C86 | 0.7° | 0.1° |
| C69 | C68 | C85 | C65 | 178.9° | 179.9° |
| C69 | C68 | C67 | H671 | 1.2° | 0.1° |
| C68 | C69 | N71 | H711 | 1.8° | 4.9° |
| C68 | C85 | C86 | C65 | 179.5° | 180.0° |
| C68 | C85 | C86 | C87 | 112.5° | 89.8° |
| C68 | C85 | C86 | C92 | 66.4° | 90.0° |
| C85 | C68 | C67 | H671 | 179.7° | 179.9° |
| C85 | C86 | C87 | C92 | 178.9° | 179.8° |
| C85 | C86 | C87 | C88 | 179.4° | 180.0° |
| C85 | C86 | C92 | C91 | 179.4° | 179.7° |
| C85 | C86 | C92 | F93 | 0.6° | 0.0° |
| C85 | C86 | C87 | H871 | 0.6° | 0.0° |
| C86 | C87 | C88 | H871 | 180.0° | 180.0° |
| C86 | C87 | C88 | C89 | 0.1° | 0.0° |
| C87 | C86 | C92 | C91 | 0.5° | 0.5° |
| C87 | C86 | C92 | F93 | 179.4° | 179.8° |
| C87 | C86 | C85 | C65 | 67.0° | 90.2° |
| C86 | C87 | C88 | H881 | 179.8° | 180.0° |
| C87 | C88 | C89 | H881 | 180.0° | 180.0° |
| C87 | C88 | C89 | CL90 | 179.9° | 180.0° |
| C87 | C88 | C89 | C91 | 0.2° | 0.0° |
| C88 | C87 | C86 | C92 | 0.5° | 0.2° |
| C88 | C89 | CL90 | C91 | 179.7° | 180.0° |
| C88 | C89 | C91 | C92 | 0.2° | 0.3° |
| C89 | C88 | C87 | H871 | 179.9° | 180.0° |
| C88 | C89 | C91 | H911 | 179.8° | 180.0° |
| CL90 | C89 | C91 | C92 | 179.9° | 179.7° |
| CL90 | C89 | C88 | H881 | 0.1° | 0.0° |
| CL90 | C89 | C91 | H911 | 0.1° | 0.0° |
| C89 | C91 | C92 | H911 | 180.0° | 179.7° |
| C89 | C91 | C92 | F93 | 179.8° | 179.7° |
| C89 | C91 | C92 | C86 | 0.1° | 0.5° |
| C91 | C89 | C88 | H881 | 179.8° | 180.0° |
| C91 | C92 | F93 | C86 | 179.9° | 179.7° |
| F93 | C92 | C91 | H911 | 0.2° | 0.0° |
| C39 | C45 | C44 | H441 | 178.7° | 179.7° |
| C59 | N51 | C52 | H522 | 66.7° | 179.3° |
| C59 | N51 | C52 | H521 | 174.1° | 60.6° |
| N51 | C59 | C57 | H571 | 68.2° | 61.6° |
| N51 | C59 | H592 | H591 | 117.6° | 120.1° |
| C65 | C85 | C86 | C92 | 114.1° | 90.0° |
| C85 | C65 | C64 | H641 | 92.2° | 0.1° |
| C85 | C65 | N66 | H661 | 179.8° | 179.9° |
| C80 | C73 | C72 | H721 | 42.2° | 20.0° |
| C80 | C73 | C74 | H741 | 179.8° | 179.7° |
| C73 | C80 | C79 | H791 | 179.8° | 179.7° |
| C92 | C86 | C87 | H871 | 179.5° | 179.8° |
| C86 | C92 | C91 | H911 | 179.9° | 179.7° |
| H181 | C18 | C19 | H192 | 129.3° | 55.0° |
| H181 | C18 | C19 | H191 | 111.1° | 64.9° |
| H182 | C18 | C19 | H192 | 8.4° | 65.0° |
| H182 | C18 | C19 | H191 | 128.0° | 175.1° |
| H211 | C21 | C22 | H221 | 18.2° | 54.9° |
| H211 | C21 | C22 | H222 | 103.2° | 65.0° |
| H212 | C21 | C22 | H221 | 139.2° | 65.0° |
| H212 | C21 | C22 | H222 | 17.8° | 175.0° |
| H221 | C22 | N23 | H231 | 133.6° | 120.0° |
| H222 | C22 | N23 | H231 | 104.9° | 120.0° |
| H032 | C03 | C04 | H042 | 47.2° | 55.0° |
| H032 | C03 | C04 | H041 | 72.3° | 65.0° |
| H032 | C03 | N02 | H021 | 105.2° | 120.0° |
| H031 | C03 | C04 | H042 | 167.0° | 65.0° |
| H031 | C03 | C04 | H041 | 47.4° | 175.1° |
| H031 | C03 | N02 | H021 | 135.0° | 120.0° |
| H062 | C06 | C07 | H072 | 79.7° | 55.0° |
| H062 | C06 | C07 | H071 | 159.8° | 65.0° |
| H061 | C06 | C07 | H072 | 40.4° | 65.0° |
| H061 | C06 | C07 | H071 | 80.1° | 175.0° |
| H091 | C09 | C10 | H102 | 158.6° | 55.0° |
| H091 | C09 | C10 | H101 | 80.7° | 65.0° |
| H092 | C09 | C10 | H102 | 38.1° | 65.0° |
| H092 | C09 | C10 | H101 | 158.8° | 175.0° |
| H122 | C12 | C13 | H132 | 19.1° | 55.0° |
| H122 | C12 | C13 | H131 | 101.2° | 65.0° |
| H121 | C12 | C13 | H132 | 139.2° | 65.0° |
| H121 | C12 | C13 | H131 | 19.0° | 175.0° |
| H151 | C15 | C16 | H161 | 117.8° | 54.9° |
| H151 | C15 | C16 | H162 | 121.9° | 65.0° |
| H152 | C15 | C16 | H161 | 2.5° | 65.1° |
| H152 | C15 | C16 | H162 | 117.8° | 174.9° |
| H271 | C27 | C28 | H281 | 0.9° | 0.0° |
| H331 | C33 | C60 | H601 | 0.2° | 0.1° |
| H441 | C44 | C45 | H451 | 1.3° | 0.1° |
| H522 | C52 | C53 | H531 | 175.6° | 58.4° |
| H521 | C52 | C53 | H531 | 56.4° | 178.5° |
| H531 | C53 | C54 | H541 | 65.0° | 60.1° |
| H531 | C53 | C54 | H542 | 175.0° | 59.9° |
| H531 | C53 | C54 | H543 | 55.0° | 180.0° |
| H541 | C54 | H542 | H543 | 120.0° | 119.9° |
| H562 | C56 | H561 | H563 | 120.0° | 119.9° |
| H571 | C57 | C58 | H581 | 59.3° | 60.1° |
| H571 | C57 | C58 | H582 | 179.3° | 60.0° |
| H571 | C57 | C58 | H583 | 60.7° | 180.0° |
| H571 | C57 | C59 | H592 | 171.0° | 178.5° |
| H571 | C57 | C59 | H591 | 52.6° | 58.4° |
| H581 | C58 | H582 | H583 | 120.0° | 120.0° |
| H631 | C63 | C64 | H641 | 179.1° | 180.0° |
| H671 | C67 | N66 | H661 | 0.1° | 0.1° |
| H721 | C72 | C81 | H812 | 169.2° | 174.2° |
| H721 | C72 | C81 | H811 | 71.8° | 65.9° |
| H721 | C72 | N71 | H711 | 155.5° | 148.6° |
| H791 | C79 | C80 | H801 | 0.2° | 0.0° |
| H871 | C87 | C88 | H881 | 0.1° | 0.0° |
