A1EML
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C34 | C35 | sing | 1.51Å | 1.57Å | |
| C34 | O36 | doub | 1.21Å | 1.18Å | |
| C35 | C37 | sing | 1.53Å | 1.56Å | |
| C37 | O38 | sing | 1.43Å | 1.43Å | |
| O38 | C39 | sing | 1.43Å | 1.43Å | |
| C39 | C40 | sing | 1.53Å | 1.58Å | |
| C40 | O41 | sing | 1.43Å | 1.43Å | |
| O41 | C42 | sing | 1.43Å | 1.43Å | |
| C42 | C43 | sing | 1.53Å | 1.55Å | |
| C43 | O44 | sing | 1.43Å | 1.41Å | |
| O44 | C45 | sing | 1.43Å | 1.42Å | |
| C45 | C46 | sing | 1.53Å | 1.56Å | |
| C46 | O47 | sing | 1.43Å | 1.44Å | |
| O47 | C48 | sing | 1.43Å | 1.44Å | |
| C48 | C49 | sing | 1.53Å | 1.56Å | |
| C49 | C50 | sing | 1.51Å | 1.55Å | |
| C50 | O61 | doub | 1.21Å | 1.20Å | |
| 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 | |
| C40 | H402 | sing | 1.09Å | 1.10Å | |
| C40 | H401 | sing | 1.09Å | 1.10Å | |
| C42 | H421 | sing | 1.09Å | 1.10Å | |
| C42 | H422 | sing | 1.09Å | 1.10Å | |
| C43 | H432 | sing | 1.09Å | 1.10Å | |
| C43 | H431 | sing | 1.09Å | 1.10Å | |
| C45 | H452 | sing | 1.09Å | 1.10Å | |
| C45 | H451 | sing | 1.09Å | 1.10Å | |
| C46 | H461 | sing | 1.09Å | 1.10Å | |
| C46 | H462 | sing | 1.09Å | 1.10Å | |
| C48 | H482 | sing | 1.09Å | 1.10Å | |
| C48 | H481 | sing | 1.09Å | 1.10Å | |
| C49 | H492 | sing | 1.09Å | 1.10Å | |
| C49 | H491 | sing | 1.09Å | 1.10Å | |
| C34 | OXT | sing | 1.34Å | 1.51Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| C50 | O1 | sing | 1.34Å | 1.44Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C35 | C34 | O36 | 117.5° | 120.0° |
| C34 | C35 | C37 | 115.9° | 109.5° |
| C34 | C35 | H351 | 107.9° | 109.5° |
| C34 | C35 | H352 | 107.9° | 109.5° |
| C35 | C34 | OXT | 123.7° | 120.0° |
| O36 | C34 | OXT | 118.8° | 120.0° |
| C35 | C37 | O38 | 106.1° | 109.5° |
| C37 | C35 | H351 | 107.8° | 109.5° |
| C37 | C35 | H352 | 107.8° | 109.5° |
| C35 | C37 | H371 | 110.3° | 109.5° |
| C35 | C37 | H372 | 110.3° | 109.5° |
| C37 | O38 | C39 | 119.2° | 114.0° |
| O38 | C37 | H371 | 110.3° | 109.5° |
| O38 | C37 | H372 | 110.3° | 109.5° |
| O38 | C39 | C40 | 109.7° | 109.4° |
| O38 | C39 | H391 | 109.4° | 109.5° |
| O38 | C39 | H392 | 109.4° | 109.5° |
| C39 | C40 | O41 | 113.7° | 109.5° |
| C40 | C39 | H391 | 109.4° | 109.5° |
| C40 | C39 | H392 | 109.4° | 109.5° |
| C39 | C40 | H402 | 108.4° | 109.5° |
| C39 | C40 | H401 | 108.4° | 109.5° |
| C40 | O41 | C42 | 115.2° | 114.0° |
| O41 | C40 | H402 | 108.4° | 109.5° |
| O41 | C40 | H401 | 108.4° | 109.5° |
| O41 | C42 | C43 | 113.8° | 109.5° |
| O41 | C42 | H421 | 108.4° | 109.5° |
| O41 | C42 | H422 | 108.4° | 109.5° |
| C42 | C43 | O44 | 106.1° | 109.5° |
| C43 | C42 | H421 | 108.4° | 109.5° |
| C43 | C42 | H422 | 108.4° | 109.5° |
| C42 | C43 | H432 | 110.3° | 109.4° |
| C42 | C43 | H431 | 110.3° | 109.5° |
| C43 | O44 | C45 | 114.8° | 114.0° |
| O44 | C43 | H432 | 110.3° | 109.5° |
| O44 | C43 | H431 | 110.3° | 109.5° |
| O44 | C45 | C46 | 112.6° | 109.5° |
| O44 | C45 | H452 | 108.7° | 109.4° |
| O44 | C45 | H451 | 108.7° | 109.5° |
| C45 | C46 | O47 | 110.9° | 109.5° |
| C46 | C45 | H452 | 108.7° | 109.5° |
| C46 | C45 | H451 | 108.7° | 109.5° |
| C45 | C46 | H461 | 109.1° | 109.4° |
| C45 | C46 | H462 | 109.1° | 109.5° |
| C46 | O47 | C48 | 114.4° | 114.0° |
| O47 | C46 | H461 | 109.1° | 109.5° |
| O47 | C46 | H462 | 109.1° | 109.5° |
| O47 | C48 | C49 | 108.6° | 109.5° |
| O47 | C48 | H482 | 109.7° | 109.5° |
| O47 | C48 | H481 | 109.7° | 109.4° |
| C48 | C49 | C50 | 118.4° | 109.5° |
| C49 | C48 | H482 | 109.7° | 109.5° |
| C49 | C48 | H481 | 109.7° | 109.5° |
| C48 | C49 | H492 | 107.2° | 109.5° |
| C48 | C49 | H491 | 107.2° | 109.5° |
| C49 | C50 | O61 | 119.0° | 120.0° |
| C50 | C49 | H492 | 107.2° | 109.5° |
| C50 | C49 | H491 | 107.2° | 109.5° |
| C49 | C50 | O1 | 123.7° | 120.0° |
| O61 | C50 | O1 | 117.3° | 120.1° |
| H351 | C35 | H352 | 109.4° | 109.4° |
| H371 | C37 | H372 | 109.4° | 109.5° |
| H391 | C39 | H392 | 109.4° | 109.5° |
| H402 | C40 | H401 | 109.5° | 109.5° |
| H421 | C42 | H422 | 109.5° | 109.4° |
| H432 | C43 | H431 | 109.5° | 109.5° |
| H452 | C45 | H451 | 109.5° | 109.5° |
| H461 | C46 | H462 | 109.5° | 109.4° |
| H482 | C48 | H481 | 109.5° | 109.4° |
| H492 | C49 | H491 | 109.5° | 109.5° |
| C34 | OXT | HXT | 109.5° | 117.0° |
| C50 | O1 | H1 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C35 | C34 | O36 | OXT | 180.0° | 179.7° |
| C34 | C35 | C37 | H351 | 121.0° | 120.0° |
| C34 | C35 | C37 | H352 | 120.9° | 120.0° |
| C34 | C35 | C37 | O38 | 116.0° | 180.0° |
| C34 | C35 | H351 | H352 | 117.1° | 120.0° |
| C34 | C35 | C37 | H371 | 124.5° | 60.0° |
| C34 | C35 | C37 | H372 | 3.4° | 60.0° |
| C35 | C34 | OXT | HXT | 180.0° | 180.0° |
| O36 | C34 | C35 | C37 | 174.2° | 0.0° |
| O36 | C34 | C35 | H351 | 53.3° | 120.0° |
| O36 | C34 | C35 | H352 | 64.8° | 120.0° |
| O36 | C34 | OXT | HXT | 0.0° | 0.3° |
| C35 | C37 | O38 | H371 | 119.5° | 120.0° |
| C35 | C37 | O38 | H372 | 119.5° | 120.0° |
| C35 | C37 | O38 | C39 | 162.8° | 180.0° |
| C37 | C35 | H351 | H352 | 117.1° | 120.0° |
| C35 | C37 | H371 | H372 | 121.5° | 120.0° |
| C37 | C35 | C34 | OXT | 5.8° | 179.7° |
| C37 | O38 | C39 | C40 | 148.5° | 180.0° |
| O38 | C37 | C35 | H351 | 4.9° | 60.0° |
| O38 | C37 | C35 | H352 | 123.0° | 60.0° |
| O38 | C37 | H371 | H372 | 121.6° | 120.0° |
| C37 | O38 | C39 | H391 | 91.4° | 60.0° |
| C37 | O38 | C39 | H392 | 28.5° | 60.0° |
| O38 | C39 | C40 | H391 | 120.0° | 120.0° |
| O38 | C39 | C40 | H392 | 120.1° | 120.0° |
| O38 | C39 | C40 | O41 | 116.4° | 65.0° |
| C39 | O38 | C37 | H371 | 43.4° | 60.0° |
| C39 | O38 | C37 | H372 | 77.7° | 60.0° |
| O38 | C39 | H391 | H392 | 119.9° | 120.0° |
| O38 | C39 | C40 | H402 | 4.2° | 175.0° |
| O38 | C39 | C40 | H401 | 123.0° | 55.0° |
| C39 | C40 | O41 | H402 | 120.6° | 120.0° |
| C39 | C40 | O41 | H401 | 120.6° | 120.0° |
| C39 | C40 | O41 | C42 | 151.3° | 180.0° |
| C40 | C39 | H391 | H392 | 119.9° | 120.0° |
| C39 | C40 | H402 | H401 | 118.1° | 120.0° |
| C40 | O41 | C42 | C43 | 110.4° | 180.0° |
| O41 | C40 | C39 | H391 | 123.6° | 175.0° |
| O41 | C40 | C39 | H392 | 3.7° | 55.0° |
| O41 | C40 | H402 | H401 | 118.1° | 120.0° |
| C40 | O41 | C42 | H421 | 10.2° | 60.0° |
| C40 | O41 | C42 | H422 | 129.0° | 59.9° |
| O41 | C42 | C43 | H421 | 120.6° | 120.0° |
| O41 | C42 | C43 | H422 | 120.6° | 120.0° |
| O41 | C42 | C43 | O44 | 90.0° | 65.0° |
| C42 | O41 | C40 | H402 | 88.0° | 60.0° |
| C42 | O41 | C40 | H401 | 30.7° | 60.0° |
| O41 | C42 | H421 | H422 | 118.1° | 120.0° |
| O41 | C42 | C43 | H432 | 29.5° | 175.0° |
| O41 | C42 | C43 | H431 | 150.5° | 55.0° |
| C42 | C43 | O44 | H432 | 119.4° | 120.0° |
| C42 | C43 | O44 | H431 | 119.5° | 120.0° |
| C42 | C43 | O44 | C45 | 59.8° | 180.0° |
| C43 | C42 | H421 | H422 | 118.0° | 120.0° |
| C42 | C43 | H432 | H431 | 121.6° | 120.0° |
| C43 | O44 | C45 | C46 | 116.1° | 180.0° |
| O44 | C43 | C42 | H421 | 149.4° | 175.0° |
| O44 | C43 | C42 | H422 | 30.6° | 55.0° |
| O44 | C43 | H432 | H431 | 121.6° | 120.0° |
| C43 | O44 | C45 | H452 | 4.3° | 60.0° |
| C43 | O44 | C45 | H451 | 123.4° | 60.0° |
| O44 | C45 | C46 | H452 | 120.5° | 119.9° |
| O44 | C45 | C46 | H451 | 120.5° | 120.0° |
| O44 | C45 | C46 | O47 | 113.5° | 65.1° |
| C45 | O44 | C43 | H432 | 59.7° | 60.0° |
| C45 | O44 | C43 | H431 | 179.2° | 60.0° |
| O44 | C45 | H452 | H451 | 118.6° | 120.0° |
| O44 | C45 | C46 | H461 | 126.3° | 175.0° |
| O44 | C45 | C46 | H462 | 6.7° | 55.0° |
| C45 | C46 | O47 | H461 | 120.2° | 120.0° |
| C45 | C46 | O47 | H462 | 120.2° | 120.0° |
| C45 | C46 | O47 | C48 | 153.0° | 180.0° |
| C46 | C45 | H452 | H451 | 118.6° | 120.1° |
| C45 | C46 | H461 | H462 | 119.3° | 120.0° |
| C46 | O47 | C48 | C49 | 54.7° | 180.0° |
| O47 | C46 | C45 | H452 | 7.0° | 175.0° |
| O47 | C46 | C45 | H451 | 126.0° | 55.0° |
| O47 | C46 | H461 | H462 | 119.3° | 120.1° |
| C46 | O47 | C48 | H482 | 174.6° | 59.9° |
| C46 | O47 | C48 | H481 | 65.2° | 60.0° |
| O47 | C48 | C49 | H482 | 119.9° | 120.0° |
| O47 | C48 | C49 | H481 | 119.9° | 120.0° |
| O47 | C48 | C49 | C50 | 105.7° | 180.0° |
| C48 | O47 | C46 | H461 | 86.8° | 60.0° |
| C48 | O47 | C46 | H462 | 32.8° | 60.0° |
| O47 | C48 | H482 | H481 | 120.4° | 119.9° |
| O47 | C48 | C49 | H492 | 15.6° | 60.0° |
| O47 | C48 | C49 | H491 | 133.0° | 60.0° |
| C48 | C49 | C50 | H492 | 121.3° | 120.0° |
| C48 | C49 | C50 | H491 | 121.3° | 120.0° |
| C48 | C49 | C50 | O61 | 27.2° | 0.0° |
| C49 | C48 | H482 | H481 | 120.4° | 120.0° |
| C48 | C49 | H492 | H491 | 116.0° | 120.0° |
| C48 | C49 | C50 | O1 | 152.4° | 180.0° |
| C49 | C50 | O61 | O1 | 179.7° | 180.0° |
| C50 | C49 | C48 | H482 | 134.4° | 60.0° |
| C50 | C49 | C48 | H481 | 14.2° | 60.0° |
| C50 | C49 | H492 | H491 | 115.9° | 120.0° |
| C49 | C50 | O1 | H1 | 179.7° | 180.0° |
| O61 | C50 | C49 | H492 | 148.5° | 120.0° |
| O61 | C50 | C49 | H491 | 94.0° | 120.0° |
| O61 | C50 | O1 | H1 | 0.0° | 0.0° |
| H351 | C35 | C37 | H371 | 114.6° | 180.0° |
| H351 | C35 | C37 | H372 | 124.4° | 60.0° |
| H351 | C35 | C34 | OXT | 126.7° | 60.3° |
| H352 | C35 | C37 | H371 | 3.5° | 60.0° |
| H352 | C35 | C37 | H372 | 117.5° | 179.9° |
| H352 | C35 | C34 | OXT | 115.2° | 59.7° |
| H391 | C39 | C40 | H402 | 115.8° | 55.0° |
| H391 | C39 | C40 | H401 | 2.9° | 65.0° |
| H392 | C39 | C40 | H402 | 124.3° | 65.0° |
| H392 | C39 | C40 | H401 | 117.0° | 175.0° |
| H421 | C42 | C43 | H432 | 91.2° | 55.0° |
| H421 | C42 | C43 | H431 | 29.9° | 65.0° |
| H422 | C42 | C43 | H432 | 150.1° | 65.0° |
| H422 | C42 | C43 | H431 | 88.8° | 175.0° |
| H452 | C45 | C46 | H461 | 113.2° | 55.0° |
| H452 | C45 | C46 | H462 | 127.2° | 64.9° |
| H451 | C45 | C46 | H461 | 5.8° | 65.0° |
| H451 | C45 | C46 | H462 | 113.7° | 175.0° |
| H482 | C48 | C49 | H492 | 104.3° | 60.0° |
| H482 | C48 | C49 | H491 | 13.1° | 180.0° |
| H481 | C48 | C49 | H492 | 135.4° | 180.0° |
| H481 | C48 | C49 | H491 | 107.1° | 60.0° |
| H492 | C49 | C50 | O1 | 31.1° | 60.0° |
| H491 | C49 | C50 | O1 | 86.3° | 60.0° |
