A1EJ5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C37 | N36 | sing | 1.48Å | 1.51Å | |
| C37 | C32 | sing | 1.53Å | 1.45Å | |
| N36 | C35 | sing | 1.48Å | 1.51Å | |
| C33 | C32 | sing | 1.53Å | 1.45Å | |
| C33 | C34 | sing | 1.53Å | 1.59Å | |
| C32 | C35 | sing | 1.54Å | 1.48Å | |
| C32 | C31 | sing | 1.53Å | 1.42Å | |
| C34 | N29 | sing | 1.47Å | 1.47Å | |
| C31 | C30 | sing | 1.53Å | 1.56Å | |
| N29 | C30 | sing | 1.47Å | 1.45Å | |
| N29 | C28 | sing | 1.47Å | 1.22Å | |
| C28 | C27 | sing | 1.53Å | 1.57Å | |
| C27 | C26 | sing | 1.51Å | 1.57Å | |
| O38 | C26 | doub | 1.21Å | 1.20Å | |
| C26 | N25 | sing | 1.35Å | 1.47Å | |
| N25 | C22 | sing | 1.40Å | 1.47Å | |
| C22 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C53 | O52 | sing | 1.43Å | 1.41Å | |
| O52 | C49 | sing | 1.36Å | 1.41Å | |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C49 | C48 | doub | 1.39Å | 1.40Å | Aromatic |
| C49 | C50 | sing | 1.39Å | 1.40Å | Aromatic |
| C48 | C47 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | S16 | sing | 1.76Å | 1.84Å | |
| C50 | C51 | doub | 1.38Å | 1.40Å | Aromatic |
| C47 | C46 | doub | 1.38Å | 1.40Å | Aromatic |
| O18 | S16 | doub | 1.42Å | 1.47Å | |
| O17 | S16 | doub | 1.42Å | 1.45Å | |
| S16 | N15 | sing | 1.66Å | 1.74Å | |
| C51 | C46 | sing | 1.38Å | 1.39Å | Aromatic |
| C46 | S43 | sing | 1.76Å | 1.83Å | |
| N15 | C39 | sing | 1.46Å | 1.46Å | |
| N15 | C12 | sing | 1.40Å | 1.46Å | |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C39 | C40 | sing | 1.51Å | 1.52Å | |
| C12 | C11 | sing | 1.41Å | 1.45Å | Aromatic |
| C14 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| O44 | S43 | doub | 1.42Å | 1.48Å | |
| S43 | O45 | doub | 1.42Å | 1.46Å | |
| S43 | N04 | sing | 1.66Å | 1.72Å | |
| C40 | O42 | doub | 1.21Å | 1.18Å | |
| C40 | N41 | sing | 1.35Å | 1.45Å | |
| C11 | C10 | doub | 1.40Å | 1.44Å | Aromatic |
| C11 | C06 | sing | 1.42Å | 1.38Å | Aromatic |
| C05 | N04 | sing | 1.40Å | 1.48Å | |
| C05 | C06 | sing | 1.41Å | 1.44Å | Aromatic |
| N04 | C03 | sing | 1.46Å | 1.49Å | |
| C10 | C09 | sing | 1.36Å | 1.41Å | Aromatic |
| C06 | C07 | doub | 1.40Å | 1.43Å | Aromatic |
| C03 | C02 | sing | 1.51Å | 1.52Å | |
| C09 | C08 | doub | 1.39Å | 1.41Å | Aromatic |
| C07 | C08 | sing | 1.36Å | 1.40Å | Aromatic |
| C02 | N54 | sing | 1.35Å | 1.44Å | |
| C02 | O01 | doub | 1.21Å | 1.19Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C33 | H332 | sing | 1.09Å | 1.10Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C34 | H341 | sing | 1.09Å | 1.10Å | |
| C34 | H342 | sing | 1.09Å | 1.10Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C35 | H352 | sing | 1.09Å | 1.10Å | |
| C37 | H371 | sing | 1.09Å | 1.10Å | |
| C37 | H372 | sing | 1.09Å | 1.10Å | |
| C39 | H391 | sing | 1.09Å | 1.10Å | |
| C39 | H392 | sing | 1.09Å | 1.10Å | |
| C47 | H471 | sing | 1.08Å | 1.08Å | |
| C48 | H481 | sing | 1.08Å | 1.08Å | |
| C50 | H501 | sing | 1.08Å | 1.08Å | |
| C51 | H511 | sing | 1.08Å | 1.08Å | |
| C53 | H531 | sing | 1.09Å | 1.10Å | |
| C53 | H533 | sing | 1.09Å | 1.10Å | |
| C53 | H532 | sing | 1.09Å | 1.10Å | |
| N25 | H251 | sing | 0.97Å | 1.00Å | |
| N36 | H361 | sing | 1.01Å | 1.00Å | |
| N41 | H412 | sing | 0.97Å | 1.00Å | |
| N41 | H411 | sing | 0.97Å | 1.00Å | |
| N54 | H542 | sing | 0.97Å | 1.00Å | |
| N54 | H541 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N36 | C37 | C32 | 87.8° | 86.0° |
| C37 | N36 | C35 | 89.7° | 90.9° |
| N36 | C37 | H371 | 114.6° | 113.8° |
| N36 | C37 | H372 | 114.6° | 113.8° |
| C37 | N36 | H361 | 114.1° | 111.0° |
| C37 | C32 | C33 | 86.5° | 113.7° |
| C37 | C32 | C35 | 93.4° | 86.8° |
| C37 | C32 | C31 | 132.3° | 113.7° |
| C32 | C37 | H371 | 114.6° | 113.7° |
| C32 | C37 | H372 | 114.6° | 113.7° |
| N36 | C35 | C32 | 86.8° | 86.0° |
| N36 | C35 | H351 | 114.8° | 113.8° |
| N36 | C35 | H352 | 114.8° | 113.9° |
| C35 | N36 | H361 | 114.2° | 111.0° |
| C32 | C33 | C34 | 107.1° | 109.0° |
| C33 | C32 | C35 | 81.0° | 113.7° |
| C33 | C32 | C31 | 137.2° | 112.9° |
| C32 | C33 | H332 | 110.1° | 109.5° |
| C32 | C33 | H331 | 110.1° | 109.5° |
| C33 | C34 | N29 | 116.6° | 109.5° |
| C34 | C33 | H332 | 110.1° | 109.6° |
| C34 | C33 | H331 | 110.1° | 109.6° |
| C33 | C34 | H341 | 107.7° | 109.4° |
| C33 | C34 | H342 | 107.6° | 109.4° |
| C35 | C32 | C31 | 108.8° | 113.6° |
| C32 | C35 | H351 | 114.8° | 113.8° |
| C32 | C35 | H352 | 114.8° | 113.7° |
| C32 | C31 | C30 | 105.8° | 109.0° |
| C32 | C31 | H312 | 110.4° | 109.6° |
| C32 | C31 | H311 | 110.4° | 109.7° |
| C34 | N29 | C30 | 115.4° | 111.5° |
| C34 | N29 | C28 | 104.3° | 111.0° |
| N29 | C34 | H341 | 107.6° | 109.5° |
| N29 | C34 | H342 | 107.7° | 109.5° |
| C31 | C30 | N29 | 111.6° | 109.4° |
| C31 | C30 | H302 | 108.9° | 109.5° |
| C31 | C30 | H301 | 108.9° | 109.5° |
| C30 | C31 | H312 | 110.4° | 109.5° |
| C30 | C31 | H311 | 110.4° | 109.5° |
| C30 | N29 | C28 | 113.3° | 111.0° |
| N29 | C30 | H302 | 109.0° | 109.5° |
| N29 | C30 | H301 | 109.0° | 109.5° |
| N29 | C28 | C27 | 119.5° | 109.5° |
| N29 | C28 | H282 | 106.9° | 109.5° |
| N29 | C28 | H281 | 106.9° | 109.4° |
| C28 | C27 | C26 | 124.0° | 109.5° |
| C28 | C27 | H272 | 105.7° | 109.5° |
| C28 | C27 | H271 | 105.7° | 109.4° |
| C27 | C28 | H282 | 106.9° | 109.5° |
| C27 | C28 | H281 | 106.9° | 109.4° |
| C27 | C26 | O38 | 126.5° | 120.0° |
| C27 | C26 | N25 | 111.6° | 120.0° |
| C26 | C27 | H272 | 105.7° | 109.5° |
| C26 | C27 | H271 | 105.7° | 109.4° |
| O38 | C26 | N25 | 121.8° | 120.0° |
| C26 | N25 | C22 | 123.8° | 120.0° |
| C26 | N25 | H251 | 118.1° | 120.0° |
| N25 | C22 | C21 | 121.2° | 120.1° |
| N25 | C22 | C23 | 117.7° | 120.0° |
| C22 | N25 | H251 | 118.1° | 120.1° |
| C21 | C22 | C23 | 121.1° | 119.8° |
| C22 | C21 | C20 | 119.6° | 120.0° |
| C22 | C21 | H211 | 120.2° | 120.0° |
| C22 | C23 | C24 | 119.4° | 119.9° |
| C22 | C23 | H231 | 120.3° | 120.0° |
| C21 | C20 | C19 | 118.5° | 120.1° |
| C20 | C21 | H211 | 120.2° | 120.0° |
| C21 | C20 | H201 | 120.7° | 120.0° |
| C23 | C24 | C19 | 119.5° | 120.1° |
| C24 | C23 | H231 | 120.3° | 120.0° |
| C23 | C24 | H241 | 120.2° | 120.0° |
| C53 | O52 | C49 | 115.7° | 117.0° |
| O52 | C53 | H531 | 109.5° | 109.5° |
| O52 | C53 | H533 | 109.5° | 109.5° |
| O52 | C53 | H532 | 109.5° | 109.5° |
| O52 | C49 | C48 | 118.9° | 120.0° |
| O52 | C49 | C50 | 121.1° | 120.1° |
| C20 | C19 | C24 | 121.9° | 120.1° |
| C20 | C19 | S16 | 120.6° | 119.9° |
| C19 | C20 | H201 | 120.8° | 119.9° |
| C24 | C19 | S16 | 117.4° | 119.9° |
| C19 | C24 | H241 | 120.2° | 120.0° |
| C48 | C49 | C50 | 120.0° | 119.9° |
| C49 | C48 | C47 | 120.2° | 119.9° |
| C49 | C48 | H481 | 119.9° | 120.0° |
| C49 | C50 | C51 | 120.0° | 119.9° |
| C49 | C50 | H501 | 120.0° | 120.0° |
| C48 | C47 | C46 | 119.3° | 120.1° |
| C48 | C47 | H471 | 120.3° | 119.9° |
| C47 | C48 | H481 | 119.9° | 120.1° |
| C19 | S16 | O18 | 111.7° | 106.4° |
| C19 | S16 | O17 | 110.7° | 106.4° |
| C19 | S16 | N15 | 103.1° | 107.2° |
| C50 | C51 | C46 | 119.5° | 120.1° |
| C51 | C50 | H501 | 120.0° | 120.1° |
| C50 | C51 | H511 | 120.2° | 119.9° |
| C47 | C46 | C51 | 120.9° | 120.1° |
| C47 | C46 | S43 | 119.1° | 119.9° |
| C46 | C47 | H471 | 120.3° | 120.0° |
| O18 | S16 | O17 | 105.4° | 123.2° |
| O18 | S16 | N15 | 112.0° | 106.4° |
| O17 | S16 | N15 | 114.1° | 106.4° |
| S16 | N15 | C39 | 122.5° | 120.0° |
| S16 | N15 | C12 | 117.3° | 120.0° |
| C51 | C46 | S43 | 119.9° | 119.9° |
| C46 | C51 | H511 | 120.2° | 120.0° |
| C46 | S43 | O44 | 109.5° | 106.4° |
| C46 | S43 | O45 | 114.0° | 106.4° |
| C46 | S43 | N04 | 101.6° | 107.2° |
| C39 | N15 | C12 | 119.9° | 120.0° |
| N15 | C39 | C40 | 112.8° | 109.5° |
| N15 | C39 | H391 | 108.6° | 109.5° |
| N15 | C39 | H392 | 108.6° | 109.5° |
| N15 | C12 | C13 | 114.7° | 120.1° |
| N15 | C12 | C11 | 123.6° | 120.1° |
| C12 | C13 | C14 | 119.2° | 120.8° |
| C13 | C12 | C11 | 121.6° | 119.7° |
| C12 | C13 | H131 | 120.4° | 119.6° |
| C13 | C14 | C05 | 120.4° | 120.9° |
| C14 | C13 | H131 | 120.4° | 119.6° |
| C13 | C14 | H141 | 119.8° | 119.6° |
| C39 | C40 | O42 | 120.8° | 120.0° |
| C39 | C40 | N41 | 117.0° | 120.0° |
| C40 | C39 | H391 | 108.6° | 109.5° |
| C40 | C39 | H392 | 108.6° | 109.5° |
| C12 | C11 | C10 | 121.2° | 121.2° |
| C12 | C11 | C06 | 118.7° | 119.4° |
| C14 | C05 | N04 | 115.9° | 120.1° |
| C14 | C05 | C06 | 120.4° | 119.7° |
| C05 | C14 | H141 | 119.8° | 119.5° |
| O44 | S43 | O45 | 104.7° | 123.2° |
| O44 | S43 | N04 | 115.0° | 106.4° |
| O45 | S43 | N04 | 112.4° | 106.4° |
| S43 | N04 | C05 | 113.9° | 120.0° |
| S43 | N04 | C03 | 118.3° | 120.0° |
| O42 | C40 | N41 | 122.3° | 120.0° |
| C40 | N41 | H412 | 120.0° | 120.0° |
| C40 | N41 | H411 | 120.0° | 120.0° |
| C10 | C11 | C06 | 120.1° | 119.4° |
| C11 | C10 | C09 | 119.1° | 119.6° |
| C11 | C10 | H101 | 120.4° | 120.2° |
| C11 | C06 | C05 | 119.5° | 119.4° |
| C11 | C06 | C07 | 120.5° | 119.4° |
| N04 | C05 | C06 | 123.5° | 120.1° |
| C05 | N04 | C03 | 127.0° | 120.0° |
| C05 | C06 | C07 | 119.9° | 121.2° |
| N04 | C03 | C02 | 114.2° | 109.4° |
| N04 | C03 | H032 | 108.3° | 109.5° |
| N04 | C03 | H031 | 108.3° | 109.5° |
| C10 | C09 | C08 | 120.4° | 121.0° |
| C10 | C09 | H091 | 119.8° | 119.5° |
| C09 | C10 | H101 | 120.4° | 120.2° |
| C06 | C07 | C08 | 119.7° | 119.7° |
| C06 | C07 | H071 | 120.2° | 120.1° |
| C03 | C02 | N54 | 114.6° | 120.0° |
| C03 | C02 | O01 | 122.3° | 120.0° |
| C02 | C03 | H032 | 108.3° | 109.4° |
| C02 | C03 | H031 | 108.3° | 109.4° |
| C09 | C08 | C07 | 120.1° | 121.0° |
| C09 | C08 | H081 | 120.0° | 119.5° |
| C08 | C09 | H091 | 119.8° | 119.6° |
| C08 | C07 | H071 | 120.1° | 120.2° |
| C07 | C08 | H081 | 119.9° | 119.5° |
| N54 | C02 | O01 | 123.1° | 120.0° |
| C02 | N54 | H542 | 120.0° | 120.0° |
| C02 | N54 | H541 | 120.0° | 120.0° |
| H032 | C03 | H031 | 109.4° | 109.5° |
| H272 | C27 | H271 | 109.5° | 109.5° |
| H282 | C28 | H281 | 109.5° | 109.5° |
| H302 | C30 | H301 | 109.4° | 109.5° |
| H312 | C31 | H311 | 109.5° | 109.6° |
| H332 | C33 | H331 | 109.5° | 109.7° |
| H341 | C34 | H342 | 109.5° | 109.5° |
| H351 | C35 | H352 | 109.5° | 113.0° |
| H371 | C37 | H372 | 109.5° | 113.0° |
| H391 | C39 | H392 | 109.5° | 109.5° |
| H531 | C53 | H533 | 109.5° | 109.5° |
| H531 | C53 | H532 | 109.5° | 109.5° |
| H533 | C53 | H532 | 109.4° | 109.4° |
| H412 | N41 | H411 | 120.0° | 120.0° |
| H542 | N54 | H541 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N36 | C37 | C32 | H371 | 116.1° | 114.3° |
| N36 | C37 | C32 | H372 | 116.1° | 114.3° |
| C37 | N36 | C35 | H361 | 116.5° | 112.9° |
| N36 | C37 | C32 | C33 | 92.5° | 138.0° |
| N36 | C37 | C32 | C35 | 11.7° | 23.4° |
| N36 | C37 | C32 | C31 | 107.7° | 91.0° |
| C37 | N36 | C35 | H351 | 104.7° | 138.6° |
| C37 | N36 | C35 | H352 | 127.2° | 89.9° |
| N36 | C37 | H371 | H372 | 130.3° | 131.9° |
| C37 | C32 | C33 | C35 | 94.0° | 97.3° |
| C37 | C32 | C33 | C31 | 157.9° | 131.4° |
| C37 | C32 | C33 | C34 | 169.2° | 77.7° |
| C37 | C32 | C35 | C31 | 137.1° | 114.5° |
| C37 | C32 | C31 | C30 | 141.6° | 77.7° |
| C37 | C32 | C31 | H312 | 99.0° | 42.1° |
| C37 | C32 | C31 | H311 | 22.2° | 162.4° |
| C37 | C32 | C33 | H332 | 49.6° | 42.2° |
| C37 | C32 | C33 | H331 | 71.2° | 162.5° |
| C37 | C32 | C35 | H351 | 104.1° | 137.7° |
| C37 | C32 | C35 | H352 | 127.7° | 90.9° |
| C32 | C37 | H371 | H372 | 130.3° | 131.7° |
| C32 | C37 | N36 | H361 | 128.0° | 137.3° |
| N36 | C35 | C32 | C33 | 97.7° | 137.9° |
| N36 | C35 | C32 | H351 | 115.9° | 114.3° |
| N36 | C35 | C32 | H352 | 115.9° | 114.4° |
| N36 | C35 | C32 | C31 | 125.3° | 91.1° |
| N36 | C35 | H351 | H352 | 130.8° | 131.9° |
| C35 | N36 | C37 | H371 | 127.6° | 89.9° |
| C35 | N36 | C37 | H372 | 104.6° | 138.6° |
| C32 | C33 | C34 | H332 | 119.6° | 119.8° |
| C32 | C33 | C34 | H331 | 119.6° | 119.8° |
| C33 | C32 | C35 | C31 | 137.0° | 131.0° |
| C32 | C33 | C34 | N29 | 4.7° | 56.8° |
| C33 | C32 | C31 | C30 | 7.9° | 53.7° |
| C33 | C32 | C31 | H312 | 111.5° | 173.5° |
| C33 | C32 | C31 | H311 | 127.3° | 66.2° |
| C32 | C33 | H332 | H331 | 121.1° | 120.2° |
| C32 | C33 | C34 | H341 | 116.4° | 63.3° |
| C32 | C33 | C34 | H342 | 125.7° | 176.8° |
| C33 | C32 | C35 | H351 | 18.2° | 107.8° |
| C33 | C32 | C35 | H352 | 146.4° | 23.6° |
| C33 | C32 | C37 | H371 | 151.4° | 23.7° |
| C33 | C32 | C37 | H372 | 23.6° | 107.7° |
| C34 | C33 | C32 | C35 | 96.9° | 174.9° |
| C34 | C33 | C32 | C31 | 11.2° | 53.7° |
| C33 | C34 | N29 | H341 | 121.1° | 120.0° |
| C33 | C34 | N29 | H342 | 121.0° | 120.0° |
| C33 | C34 | N29 | C30 | 40.5° | 63.5° |
| C33 | C34 | N29 | C28 | 165.5° | 172.1° |
| C34 | C33 | H332 | H331 | 121.1° | 120.3° |
| C33 | C34 | H341 | H342 | 116.7° | 119.9° |
| C35 | C32 | C31 | C30 | 105.1° | 174.9° |
| C35 | C32 | C31 | H312 | 14.3° | 55.1° |
| C35 | C32 | C31 | H311 | 135.4° | 65.2° |
| C35 | C32 | C33 | H332 | 143.5° | 55.1° |
| C35 | C32 | C33 | H331 | 22.8° | 65.2° |
| C32 | C35 | H351 | H352 | 130.8° | 131.7° |
| C35 | C32 | C37 | H371 | 127.8° | 90.9° |
| C35 | C32 | C37 | H372 | 104.4° | 137.8° |
| C32 | C35 | N36 | H361 | 127.8° | 137.2° |
| C32 | C31 | C30 | H312 | 119.4° | 119.9° |
| C32 | C31 | C30 | H311 | 119.4° | 120.0° |
| C32 | C31 | C30 | N29 | 43.1° | 56.8° |
| C32 | C31 | C30 | H302 | 163.4° | 176.8° |
| C32 | C31 | C30 | H301 | 77.3° | 63.2° |
| C32 | C31 | H312 | H311 | 121.7° | 120.4° |
| C31 | C32 | C33 | H332 | 108.4° | 173.6° |
| C31 | C32 | C33 | H331 | 130.9° | 66.1° |
| C31 | C32 | C35 | H351 | 118.7° | 23.2° |
| C31 | C32 | C35 | H352 | 9.4° | 154.6° |
| C31 | C32 | C37 | H371 | 8.4° | 154.6° |
| C31 | C32 | C37 | H372 | 136.2° | 23.3° |
| C34 | N29 | C30 | C31 | 62.0° | 63.5° |
| C34 | N29 | C30 | C28 | 120.1° | 124.3° |
| C34 | N29 | C28 | C27 | 178.6° | 170.0° |
| C34 | N29 | C28 | H282 | 60.0° | 50.0° |
| C34 | N29 | C28 | H281 | 57.2° | 70.0° |
| C34 | N29 | C30 | H302 | 177.7° | 176.5° |
| C34 | N29 | C30 | H301 | 58.3° | 56.5° |
| N29 | C34 | C33 | H332 | 124.3° | 176.6° |
| N29 | C34 | C33 | H331 | 115.0° | 63.0° |
| N29 | C34 | H341 | H342 | 116.7° | 120.1° |
| C31 | C30 | N29 | H302 | 120.3° | 120.0° |
| C31 | C30 | N29 | H301 | 120.3° | 120.0° |
| C31 | C30 | N29 | C28 | 177.9° | 172.1° |
| C31 | C30 | H302 | H301 | 119.0° | 120.0° |
| C30 | C31 | H312 | H311 | 121.7° | 120.2° |
| C30 | N29 | C28 | C27 | 55.1° | 65.4° |
| C30 | N29 | C28 | H282 | 66.3° | 174.6° |
| C30 | N29 | C28 | H281 | 176.5° | 54.5° |
| N29 | C30 | H302 | H301 | 119.1° | 120.0° |
| N29 | C30 | C31 | H312 | 76.3° | 176.6° |
| N29 | C30 | C31 | H311 | 162.5° | 63.2° |
| C30 | N29 | C34 | H341 | 80.5° | 56.5° |
| C30 | N29 | C34 | H342 | 161.6° | 176.5° |
| N29 | C28 | C27 | H282 | 121.4° | 120.0° |
| N29 | C28 | C27 | H281 | 121.4° | 119.9° |
| N29 | C28 | C27 | C26 | 35.8° | 180.0° |
| N29 | C28 | C27 | H272 | 86.2° | 59.9° |
| N29 | C28 | C27 | H271 | 157.8° | 60.1° |
| N29 | C28 | H282 | H281 | 115.4° | 120.0° |
| C28 | N29 | C30 | H302 | 57.6° | 52.2° |
| C28 | N29 | C30 | H301 | 61.8° | 67.9° |
| C28 | N29 | C34 | H341 | 44.4° | 67.9° |
| C28 | N29 | C34 | H342 | 73.5° | 52.2° |
| C28 | C27 | C26 | H272 | 122.0° | 120.1° |
| C28 | C27 | C26 | H271 | 122.0° | 120.0° |
| C28 | C27 | C26 | O38 | 31.4° | 0.0° |
| C28 | C27 | C26 | N25 | 150.7° | 179.9° |
| C28 | C27 | H272 | H271 | 113.5° | 120.0° |
| C27 | C28 | H282 | H281 | 115.5° | 120.0° |
| C27 | C26 | O38 | N25 | 177.7° | 179.9° |
| C27 | C26 | N25 | C22 | 179.7° | 175.0° |
| C26 | C27 | H272 | H271 | 113.5° | 120.0° |
| C26 | C27 | C28 | H282 | 157.2° | 60.0° |
| C26 | C27 | C28 | H281 | 85.6° | 60.0° |
| C27 | C26 | N25 | H251 | 0.3° | 5.0° |
| O38 | C26 | N25 | C22 | 1.6° | 4.9° |
| O38 | C26 | C27 | H272 | 153.4° | 120.1° |
| O38 | C26 | C27 | H271 | 90.5° | 119.9° |
| O38 | C26 | N25 | H251 | 178.3° | 175.1° |
| C26 | N25 | C22 | H251 | 180.0° | 180.0° |
| C26 | N25 | C22 | C21 | 38.1° | 33.3° |
| C26 | N25 | C22 | C23 | 143.4° | 146.7° |
| N25 | C26 | C27 | H272 | 28.7° | 60.0° |
| N25 | C26 | C27 | H271 | 87.4° | 60.0° |
| N25 | C22 | C21 | C23 | 178.4° | 180.0° |
| N25 | C22 | C21 | C20 | 178.9° | 179.9° |
| N25 | C22 | C23 | C24 | 178.7° | 179.9° |
| N25 | C22 | C21 | H211 | 1.1° | 0.3° |
| N25 | C22 | C23 | H231 | 1.4° | 0.0° |
| C22 | C21 | C20 | H211 | 180.0° | 179.8° |
| C21 | C22 | C23 | C24 | 0.2° | 0.1° |
| C22 | C21 | C20 | C19 | 0.2° | 0.0° |
| C21 | C22 | C23 | H231 | 179.8° | 180.0° |
| C22 | C21 | C20 | H201 | 179.8° | 179.7° |
| C21 | C22 | N25 | H251 | 141.9° | 146.7° |
| C23 | C22 | C21 | C20 | 0.5° | 0.1° |
| C22 | C23 | C24 | H231 | 180.0° | 179.9° |
| C22 | C23 | C24 | C19 | 0.8° | 0.0° |
| C23 | C22 | C21 | H211 | 179.5° | 179.7° |
| C22 | C23 | C24 | H241 | 179.2° | 180.0° |
| C23 | C22 | N25 | H251 | 36.6° | 33.3° |
| C21 | C20 | C19 | H201 | 180.0° | 179.7° |
| C21 | C20 | C19 | C24 | 1.2° | 0.0° |
| C21 | C20 | C19 | S16 | 179.5° | 180.0° |
| C23 | C24 | C19 | C20 | 1.6° | 0.0° |
| C23 | C24 | C19 | H241 | 180.0° | 180.0° |
| C23 | C24 | C19 | S16 | 179.9° | 180.0° |
| C53 | O52 | C49 | C48 | 175.1° | 180.0° |
| C53 | O52 | C49 | C50 | 6.2° | 0.0° |
| O52 | C53 | H531 | H533 | 120.0° | 120.0° |
| O52 | C53 | H531 | H532 | 120.0° | 120.0° |
| O52 | C53 | H533 | H532 | 120.0° | 120.0° |
| O52 | C49 | C48 | C50 | 178.7° | 179.9° |
| O52 | C49 | C48 | C47 | 179.3° | 180.0° |
| O52 | C49 | C50 | C51 | 179.6° | 179.7° |
| O52 | C49 | C48 | H481 | 0.7° | 0.1° |
| O52 | C49 | C50 | H501 | 0.4° | 0.0° |
| C49 | O52 | C53 | H531 | 180.0° | 60.0° |
| C49 | O52 | C53 | H533 | 60.0° | 180.0° |
| C49 | O52 | C53 | H532 | 60.0° | 60.0° |
| C20 | C19 | C24 | S16 | 178.3° | 180.0° |
| C20 | C19 | S16 | O18 | 145.2° | 156.5° |
| C20 | C19 | S16 | O17 | 28.1° | 23.5° |
| C20 | C19 | S16 | N15 | 94.3° | 90.0° |
| C19 | C20 | C21 | H211 | 179.8° | 179.8° |
| C20 | C19 | C24 | H241 | 178.5° | 180.0° |
| C24 | C19 | S16 | O18 | 36.4° | 23.6° |
| C24 | C19 | S16 | O17 | 153.5° | 156.5° |
| C24 | C19 | S16 | N15 | 84.1° | 90.0° |
| C19 | C24 | C23 | H231 | 179.2° | 179.9° |
| C24 | C19 | C20 | H201 | 178.7° | 179.7° |
| C49 | C48 | C47 | H481 | 180.0° | 180.0° |
| C48 | C49 | C50 | C51 | 0.9° | 0.3° |
| C49 | C48 | C47 | C46 | 0.5° | 0.0° |
| C49 | C48 | C47 | H471 | 179.5° | 180.0° |
| C48 | C49 | C50 | H501 | 179.1° | 180.0° |
| C50 | C49 | C48 | C47 | 0.6° | 0.0° |
| C49 | C50 | C51 | H501 | 180.0° | 179.7° |
| C49 | C50 | C51 | C46 | 0.1° | 0.6° |
| C50 | C49 | C48 | H481 | 179.4° | 180.0° |
| C49 | C50 | C51 | H511 | 179.9° | 180.0° |
| C48 | C47 | C46 | H471 | 180.0° | 179.9° |
| C48 | C47 | C46 | C51 | 1.3° | 0.2° |
| C48 | C47 | C46 | S43 | 179.8° | 180.0° |
| C19 | S16 | O18 | O17 | 120.3° | 123.0° |
| C19 | S16 | O18 | N15 | 115.1° | 114.1° |
| C19 | S16 | O17 | N15 | 115.7° | 114.1° |
| C19 | S16 | N15 | C39 | 88.3° | 90.0° |
| C19 | S16 | N15 | C12 | 85.3° | 90.0° |
| S16 | C19 | C24 | H241 | 0.1° | 0.0° |
| S16 | C19 | C20 | H201 | 0.4° | 0.3° |
| C50 | C51 | C46 | C47 | 1.0° | 0.5° |
| C50 | C51 | C46 | H511 | 180.0° | 179.4° |
| C50 | C51 | C46 | S43 | 179.9° | 179.7° |
| C47 | C46 | C51 | S43 | 178.9° | 179.8° |
| C47 | C46 | S43 | O44 | 20.2° | 156.5° |
| C47 | C46 | S43 | O45 | 137.0° | 23.6° |
| C47 | C46 | S43 | N04 | 101.8° | 90.0° |
| C46 | C47 | C48 | H481 | 179.5° | 180.0° |
| C47 | C46 | C51 | H511 | 179.0° | 179.9° |
| O18 | S16 | O17 | N15 | 123.3° | 122.9° |
| O18 | S16 | N15 | C39 | 32.0° | 156.4° |
| O18 | S16 | N15 | C12 | 154.5° | 23.5° |
| O17 | S16 | N15 | C39 | 151.7° | 23.5° |
| O17 | S16 | N15 | C12 | 34.8° | 156.5° |
| S16 | N15 | C39 | C12 | 173.4° | 180.0° |
| S16 | N15 | C12 | C13 | 93.9° | 94.6° |
| S16 | N15 | C39 | C40 | 77.6° | 94.3° |
| S16 | N15 | C12 | C11 | 84.5° | 85.4° |
| S16 | N15 | C39 | H391 | 42.9° | 145.7° |
| S16 | N15 | C39 | H392 | 161.9° | 25.7° |
| C51 | C46 | S43 | O44 | 160.9° | 23.2° |
| C51 | C46 | S43 | O45 | 44.1° | 156.2° |
| C51 | C46 | S43 | N04 | 77.1° | 90.3° |
| C51 | C46 | C47 | H471 | 178.7° | 179.7° |
| C46 | C51 | C50 | H501 | 179.9° | 179.7° |
| C46 | S43 | O44 | O45 | 122.5° | 122.9° |
| C46 | S43 | O44 | N04 | 113.6° | 114.1° |
| C46 | S43 | O45 | N04 | 115.0° | 114.1° |
| C46 | S43 | N04 | C05 | 78.9° | 90.0° |
| C46 | S43 | N04 | C03 | 91.3° | 90.0° |
| S43 | C46 | C47 | H471 | 0.2° | 0.1° |
| S43 | C46 | C51 | H511 | 0.1° | 0.3° |
| C39 | N15 | C12 | C13 | 79.8° | 85.4° |
| N15 | C39 | C40 | H391 | 120.5° | 120.0° |
| N15 | C39 | C40 | H392 | 120.5° | 120.0° |
| C39 | N15 | C12 | C11 | 101.8° | 94.6° |
| N15 | C39 | C40 | O42 | 0.3° | 5.4° |
| N15 | C39 | C40 | N41 | 179.7° | 174.5° |
| N15 | C39 | H391 | H392 | 118.5° | 120.0° |
| N15 | C12 | C13 | C11 | 178.4° | 180.0° |
| N15 | C12 | C13 | C14 | 178.7° | 180.0° |
| C12 | N15 | C39 | C40 | 109.0° | 85.7° |
| N15 | C12 | C11 | C10 | 1.0° | 0.0° |
| N15 | C12 | C11 | C06 | 178.2° | 179.7° |
| N15 | C12 | C13 | H131 | 1.3° | 0.0° |
| C12 | N15 | C39 | H391 | 130.5° | 34.3° |
| C12 | N15 | C39 | H392 | 11.5° | 154.3° |
| C12 | C13 | C14 | H131 | 180.0° | 180.0° |
| C12 | C13 | C14 | C05 | 1.1° | 0.3° |
| C13 | C12 | C11 | C10 | 179.3° | 179.9° |
| C13 | C12 | C11 | C06 | 0.1° | 0.3° |
| C12 | C13 | C14 | H141 | 178.9° | 180.0° |
| C14 | C13 | C12 | C11 | 0.2° | 0.0° |
| C13 | C14 | C05 | H141 | 180.0° | 179.6° |
| C13 | C14 | C05 | N04 | 177.9° | 180.0° |
| C13 | C14 | C05 | C06 | 2.8° | 0.3° |
| C39 | C40 | O42 | N41 | 179.3° | 180.0° |
| C40 | C39 | H391 | H392 | 118.5° | 120.0° |
| C39 | C40 | N41 | H412 | 179.4° | 0.0° |
| C39 | C40 | N41 | H411 | 0.6° | 180.0° |
| C12 | C11 | C10 | C06 | 179.2° | 179.7° |
| C12 | C11 | C06 | C05 | 1.7° | 0.3° |
| C12 | C11 | C10 | C09 | 179.9° | 179.8° |
| C12 | C11 | C06 | C07 | 179.4° | 179.7° |
| C11 | C12 | C13 | H131 | 179.8° | 180.0° |
| C12 | C11 | C10 | H101 | 0.1° | 0.3° |
| C14 | C05 | N04 | S43 | 97.0° | 93.2° |
| C14 | C05 | C06 | C11 | 3.1° | 0.0° |
| C14 | C05 | N04 | C06 | 174.9° | 179.7° |
| C14 | C05 | N04 | C03 | 72.2° | 86.9° |
| C14 | C05 | C06 | C07 | 178.0° | 180.0° |
| C05 | C14 | C13 | H131 | 178.9° | 179.7° |
| O44 | S43 | O45 | N04 | 125.5° | 122.9° |
| O44 | S43 | N04 | C05 | 39.3° | 23.6° |
| O44 | S43 | N04 | C03 | 150.6° | 156.5° |
| O45 | S43 | N04 | C05 | 158.9° | 156.5° |
| O45 | S43 | N04 | C03 | 30.9° | 23.6° |
| S43 | N04 | C05 | C03 | 169.2° | 179.9° |
| S43 | N04 | C05 | C06 | 77.9° | 87.2° |
| S43 | N04 | C03 | C02 | 134.3° | 94.0° |
| S43 | N04 | C03 | H032 | 105.0° | 146.0° |
| S43 | N04 | C03 | H031 | 13.6° | 25.9° |
| O42 | C40 | C39 | H391 | 120.2° | 125.4° |
| O42 | C40 | C39 | H392 | 120.8° | 114.6° |
| O42 | C40 | N41 | H412 | 0.0° | 180.0° |
| O42 | C40 | N41 | H411 | 180.0° | 0.0° |
| N41 | C40 | C39 | H391 | 59.2° | 54.5° |
| N41 | C40 | C39 | H392 | 59.9° | 65.5° |
| C40 | N41 | H412 | H411 | 180.0° | 180.0° |
| C10 | C11 | C06 | C05 | 179.0° | 180.0° |
| C11 | C10 | C09 | H101 | 180.0° | 179.9° |
| C10 | C11 | C06 | C07 | 0.1° | 0.1° |
| C11 | C10 | C09 | C08 | 0.5° | 0.1° |
| C11 | C10 | C09 | H091 | 179.5° | 180.0° |
| C11 | C06 | C05 | N04 | 177.8° | 179.7° |
| C11 | C06 | C05 | C07 | 178.9° | 180.0° |
| C06 | C11 | C10 | C09 | 0.7° | 0.1° |
| C11 | C06 | C07 | C08 | 0.6° | 0.0° |
| C11 | C06 | C07 | H071 | 179.5° | 180.0° |
| C06 | C11 | C10 | H101 | 179.4° | 180.0° |
| N04 | C05 | C06 | C07 | 3.3° | 0.3° |
| C05 | N04 | C03 | C02 | 56.9° | 86.1° |
| N04 | C05 | C14 | H141 | 2.1° | 0.4° |
| C05 | N04 | C03 | H032 | 63.8° | 33.9° |
| C05 | N04 | C03 | H031 | 177.7° | 154.0° |
| C06 | C05 | N04 | C03 | 112.9° | 92.8° |
| C05 | C06 | C07 | C08 | 178.3° | 180.0° |
| C06 | C05 | C14 | H141 | 177.2° | 179.9° |
| C05 | C06 | C07 | H071 | 1.7° | 0.0° |
| N04 | C03 | C02 | H032 | 120.7° | 120.0° |
| N04 | C03 | C02 | H031 | 120.7° | 120.0° |
| N04 | C03 | C02 | N54 | 78.0° | 174.3° |
| N04 | C03 | C02 | O01 | 103.6° | 5.6° |
| N04 | C03 | H032 | H031 | 117.9° | 120.1° |
| C10 | C09 | C08 | H091 | 180.0° | 180.0° |
| C10 | C09 | C08 | C07 | 0.1° | 0.0° |
| C10 | C09 | C08 | H081 | 179.8° | 180.0° |
| C06 | C07 | C08 | C09 | 0.7° | 0.0° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | H081 | 179.3° | 180.0° |
| C03 | C02 | N54 | O01 | 178.4° | 180.0° |
| C02 | C03 | H032 | H031 | 117.8° | 120.0° |
| C03 | C02 | N54 | H542 | 178.4° | 180.0° |
| C03 | C02 | N54 | H541 | 1.6° | 0.0° |
| C09 | C08 | C07 | H081 | 180.0° | 180.0° |
| C09 | C08 | C07 | H071 | 179.3° | 180.0° |
| C08 | C09 | C10 | H101 | 179.5° | 180.0° |
| C07 | C08 | C09 | H091 | 179.8° | 180.0° |
| N54 | C02 | C03 | H032 | 42.7° | 54.3° |
| N54 | C02 | C03 | H031 | 161.3° | 65.7° |
| C02 | N54 | H542 | H541 | 180.0° | 180.0° |
| O01 | C02 | C03 | H032 | 135.7° | 125.6° |
| O01 | C02 | C03 | H031 | 17.1° | 114.3° |
| O01 | C02 | N54 | H542 | 0.0° | 0.0° |
| O01 | C02 | N54 | H541 | 180.0° | 180.0° |
| H131 | C13 | C14 | H141 | 1.1° | 0.0° |
| H211 | C21 | C20 | H201 | 0.2° | 0.0° |
| H231 | C23 | C24 | H241 | 0.8° | 0.1° |
| H071 | C07 | C08 | H081 | 0.7° | 0.0° |
| H081 | C08 | C09 | H091 | 0.2° | 0.1° |
| H091 | C09 | C10 | H101 | 0.5° | 0.1° |
| H272 | C27 | C28 | H282 | 35.2° | 180.0° |
| H272 | C27 | C28 | H281 | 152.4° | 60.0° |
| H271 | C27 | C28 | H282 | 80.8° | 60.0° |
| H271 | C27 | C28 | H281 | 36.4° | NaN° |
| H302 | C30 | C31 | H312 | 44.0° | 63.4° |
| H302 | C30 | C31 | H311 | 77.1° | 56.8° |
| H301 | C30 | C31 | H312 | 163.3° | 56.6° |
| H301 | C30 | C31 | H311 | 42.2° | 176.8° |
| H332 | C33 | C34 | H341 | 3.2° | 56.6° |
| H332 | C33 | C34 | H342 | 114.7° | 63.4° |
| H331 | C33 | C34 | H341 | 124.0° | 177.0° |
| H331 | C33 | C34 | H342 | 6.1° | 57.0° |
| H351 | C35 | N36 | H361 | 11.8° | 108.5° |
| H352 | C35 | N36 | H361 | 116.3° | 23.0° |
| H371 | C37 | N36 | H361 | 115.8° | 23.0° |
| H372 | C37 | N36 | H361 | 11.9° | 108.5° |
| H471 | C47 | C48 | H481 | 0.5° | 0.0° |
| H501 | C50 | C51 | H511 | 0.1° | 0.3° |
| H531 | C53 | H533 | H532 | 120.0° | 120.0° |
