4EM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C50 | N48 | sing | 1.36Å | 1.33Å | Aromatic |
| C50 | C51 | doub | 1.35Å | 1.33Å | Aromatic |
| N48 | C47 | sing | 1.38Å | 1.33Å | Aromatic |
| C51 | C49 | sing | 1.40Å | 1.33Å | Aromatic |
| C47 | C49 | doub | 1.38Å | 1.33Å | Aromatic |
| C47 | C45 | sing | 1.47Å | 1.32Å | |
| O25 | P24 | doub | 1.48Å | 1.48Å | |
| C45 | N44 | sing | 1.35Å | 1.34Å | |
| C45 | O46 | doub | 1.22Å | 1.23Å | |
| N44 | C43 | sing | 1.46Å | 1.34Å | |
| P24 | O27 | sing | 1.61Å | 1.60Å | |
| P24 | O26 | sing | 1.61Å | 1.48Å | |
| C43 | C42 | sing | 1.53Å | 1.53Å | |
| O27 | C28 | sing | 1.43Å | 1.43Å | |
| C30 | C29 | sing | 1.53Å | 1.54Å | |
| O35 | C34 | doub | 1.21Å | 1.24Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C42 | N41 | sing | 1.47Å | 1.45Å | |
| C29 | C32 | sing | 1.53Å | 1.54Å | |
| C29 | C31 | sing | 1.53Å | 1.54Å | |
| C32 | C34 | sing | 1.51Å | 1.53Å | |
| C32 | O33 | sing | 1.43Å | 1.44Å | |
| N41 | C39 | sing | 1.35Å | 1.34Å | |
| C34 | N36 | sing | 1.35Å | 1.34Å | |
| N36 | C37 | sing | 1.47Å | 1.46Å | |
| C39 | C38 | sing | 1.51Å | 1.51Å | |
| C39 | O40 | doub | 1.21Å | 1.24Å | |
| C37 | C38 | sing | 1.53Å | 1.53Å | |
| O26 | H26 | sing | 0.97Å | 0.95Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H283 | sing | 1.09Å | 1.10Å | |
| C30 | H303 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C31 | H313 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| O33 | H33 | sing | 0.97Å | 0.95Å | |
| N36 | H36 | sing | 0.97Å | 1.00Å | |
| C37 | H373 | sing | 1.09Å | 1.10Å | |
| C37 | H372 | sing | 1.09Å | 1.10Å | |
| C38 | H382 | sing | 1.09Å | 1.10Å | |
| C38 | H383 | sing | 1.09Å | 1.10Å | |
| N41 | H41 | sing | 0.97Å | 1.00Å | |
| C42 | H423 | sing | 1.09Å | 1.10Å | |
| C42 | H422 | sing | 1.09Å | 1.10Å | |
| C43 | H433 | sing | 1.09Å | 1.10Å | |
| C43 | H432 | sing | 1.09Å | 1.10Å | |
| N44 | H44 | sing | 0.97Å | 1.00Å | |
| C49 | H49 | sing | 1.08Å | 1.08Å | |
| C51 | H51 | sing | 1.08Å | 1.08Å | |
| C50 | H50 | sing | 1.08Å | 1.08Å | |
| N48 | H48 | sing | 0.97Å | 1.00Å | |
| P24 | O24 | sing | 1.61Å | 15.66Å | |
| O24 | H24 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N48 | C50 | C51 | 108.4° | 108.9° |
| C50 | N48 | C47 | 107.1° | 108.6° |
| N48 | C50 | H50 | 125.8° | 125.6° |
| C50 | N48 | H48 | 126.5° | 125.6° |
| C50 | C51 | C49 | 108.4° | 107.9° |
| C50 | C51 | H51 | 125.8° | 126.0° |
| C51 | C50 | H50 | 125.8° | 125.6° |
| N48 | C47 | C49 | 109.3° | 107.6° |
| N48 | C47 | C45 | 125.1° | 126.2° |
| C47 | N48 | H48 | 126.4° | 125.7° |
| C51 | C49 | C47 | 106.8° | 107.0° |
| C51 | C49 | H49 | 126.6° | 126.5° |
| C49 | C51 | H51 | 125.9° | 126.1° |
| C49 | C47 | C45 | 124.7° | 126.2° |
| C47 | C49 | H49 | 126.6° | 126.4° |
| C47 | C45 | N44 | 113.3° | 120.0° |
| C47 | C45 | O46 | 121.4° | 120.0° |
| O25 | P24 | O27 | 110.3° | 109.5° |
| O25 | P24 | O26 | 115.4° | 109.5° |
| O25 | P24 | O24 | 125.3° | 109.5° |
| N44 | C45 | O46 | 125.3° | 120.0° |
| C45 | N44 | C43 | 125.7° | 120.0° |
| C45 | N44 | H44 | 117.1° | 119.9° |
| N44 | C43 | C42 | 108.7° | 109.4° |
| N44 | C43 | H433 | 109.7° | 109.5° |
| N44 | C43 | H432 | 109.6° | 109.5° |
| C43 | N44 | H44 | 117.1° | 120.1° |
| O27 | P24 | O26 | 111.1° | 109.5° |
| P24 | O27 | C28 | 122.4° | 123.0° |
| O27 | P24 | O24 | 88.2° | 109.5° |
| P24 | O26 | H26 | 109.5° | 114.0° |
| O26 | P24 | O24 | 103.4° | 109.5° |
| C43 | C42 | N41 | 109.4° | 109.5° |
| C43 | C42 | H423 | 109.5° | 109.5° |
| C43 | C42 | H422 | 109.5° | 109.5° |
| C42 | C43 | H433 | 109.6° | 109.4° |
| C42 | C43 | H432 | 109.7° | 109.4° |
| O27 | C28 | C29 | 108.8° | 109.5° |
| O27 | C28 | H281 | 109.6° | 109.4° |
| O27 | C28 | H283 | 109.6° | 109.5° |
| C30 | C29 | C28 | 110.2° | 109.4° |
| C30 | C29 | C32 | 110.4° | 109.5° |
| C30 | C29 | C31 | 108.0° | 109.5° |
| C29 | C30 | H303 | 109.5° | 109.5° |
| C29 | C30 | H301 | 109.4° | 109.5° |
| C29 | C30 | H302 | 109.5° | 109.5° |
| O35 | C34 | C32 | 119.1° | 120.0° |
| O35 | C34 | N36 | 121.6° | 120.0° |
| C28 | C29 | C32 | 109.0° | 109.5° |
| C28 | C29 | C31 | 109.1° | 109.5° |
| C29 | C28 | H281 | 109.6° | 109.4° |
| C29 | C28 | H283 | 109.6° | 109.5° |
| C42 | N41 | C39 | 129.5° | 120.0° |
| C42 | N41 | H41 | 115.3° | 120.0° |
| N41 | C42 | H423 | 109.5° | 109.5° |
| N41 | C42 | H422 | 109.5° | 109.5° |
| C32 | C29 | C31 | 110.1° | 109.5° |
| C29 | C32 | C34 | 110.6° | 109.4° |
| C29 | C32 | O33 | 111.0° | 109.5° |
| C29 | C32 | H32 | 108.4° | 109.5° |
| C29 | C31 | H312 | 109.5° | 109.5° |
| C29 | C31 | H313 | 109.5° | 109.4° |
| C29 | C31 | H311 | 109.5° | 109.5° |
| C34 | C32 | O33 | 108.5° | 109.4° |
| C32 | C34 | N36 | 119.3° | 120.0° |
| C34 | C32 | H32 | 108.5° | 109.4° |
| O33 | C32 | H32 | 109.7° | 109.5° |
| C32 | O33 | H33 | 109.5° | 114.0° |
| N41 | C39 | C38 | 109.6° | 120.0° |
| N41 | C39 | O40 | 126.3° | 120.0° |
| C39 | N41 | H41 | 115.3° | 120.0° |
| C34 | N36 | C37 | 120.8° | 120.0° |
| C34 | N36 | H36 | 119.6° | 120.0° |
| N36 | C37 | C38 | 107.2° | 109.4° |
| C37 | N36 | H36 | 119.6° | 120.0° |
| N36 | C37 | H373 | 110.0° | 109.5° |
| N36 | C37 | H372 | 110.0° | 109.5° |
| C38 | C39 | O40 | 124.1° | 120.0° |
| C39 | C38 | C37 | 113.4° | 109.5° |
| C39 | C38 | H382 | 108.5° | 109.5° |
| C39 | C38 | H383 | 108.5° | 109.5° |
| C38 | C37 | H373 | 110.0° | 109.4° |
| C38 | C37 | H372 | 110.0° | 109.5° |
| C37 | C38 | H382 | 108.5° | 109.5° |
| C37 | C38 | H383 | 108.5° | 109.5° |
| H281 | C28 | H283 | 109.5° | 109.5° |
| H303 | C30 | H301 | 109.4° | 109.4° |
| H303 | C30 | H302 | 109.5° | 109.5° |
| H301 | C30 | H302 | 109.5° | 109.5° |
| H312 | C31 | H313 | 109.4° | 109.5° |
| H312 | C31 | H311 | 109.4° | 109.5° |
| H313 | C31 | H311 | 109.5° | 109.5° |
| H373 | C37 | H372 | 109.5° | 109.5° |
| H382 | C38 | H383 | 109.4° | 109.4° |
| H423 | C42 | H422 | 109.5° | 109.4° |
| H433 | C43 | H432 | 109.5° | 109.5° |
| P24 | O24 | H24 | 90.0° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N48 | C50 | C51 | H50 | 180.0° | 179.7° |
| C50 | N48 | C47 | H48 | 180.0° | 179.6° |
| N48 | C50 | C51 | C49 | 1.1° | 0.2° |
| C50 | N48 | C47 | C49 | 0.3° | 0.3° |
| C50 | N48 | C47 | C45 | 169.6° | 179.9° |
| N48 | C50 | C51 | H51 | 178.9° | 179.8° |
| C51 | C50 | N48 | C47 | 0.5° | 0.4° |
| C50 | C51 | C49 | H51 | 180.0° | 180.0° |
| C50 | C51 | C49 | C47 | 1.3° | 0.0° |
| C50 | C51 | C49 | H49 | 178.7° | 180.0° |
| C51 | C50 | N48 | H48 | 179.5° | 180.0° |
| N48 | C47 | C49 | C51 | 1.0° | 0.2° |
| N48 | C47 | C49 | C45 | 169.9° | 179.8° |
| N48 | C47 | C45 | N44 | 25.1° | 0.3° |
| N48 | C47 | C45 | O46 | 153.4° | 179.7° |
| N48 | C47 | C49 | H49 | 179.0° | 179.8° |
| C47 | N48 | C50 | H50 | 179.5° | 180.0° |
| C51 | C49 | C47 | H49 | 180.0° | 180.0° |
| C51 | C49 | C47 | C45 | 169.0° | 180.0° |
| C49 | C51 | C50 | H50 | 178.9° | 179.9° |
| C49 | C47 | C45 | N44 | 143.2° | 180.0° |
| C49 | C47 | C45 | O46 | 38.2° | 0.1° |
| C47 | C49 | C51 | H51 | 178.7° | 180.0° |
| C49 | C47 | N48 | H48 | 179.7° | 180.0° |
| C47 | C45 | N44 | O46 | 178.5° | 180.0° |
| C47 | C45 | N44 | C43 | 178.8° | 180.0° |
| C47 | C45 | N44 | H44 | 1.2° | 0.0° |
| C45 | C47 | C49 | H49 | 11.1° | 0.0° |
| C45 | C47 | N48 | H48 | 10.4° | 0.3° |
| O25 | P24 | O27 | O26 | 129.2° | 120.0° |
| O25 | P24 | O27 | O24 | 127.2° | 120.0° |
| O25 | P24 | O26 | O24 | 140.3° | 120.0° |
| O25 | P24 | O27 | C28 | 155.7° | 55.0° |
| O25 | P24 | O26 | H26 | 0.0° | 180.0° |
| O25 | P24 | O24 | H24 | 90.0° | 60.0° |
| C45 | N44 | C43 | H44 | 180.0° | 180.0° |
| C45 | N44 | C43 | C42 | 58.4° | 180.0° |
| C45 | N44 | C43 | H433 | 61.5° | 60.0° |
| C45 | N44 | C43 | H432 | 178.3° | 60.1° |
| O46 | C45 | N44 | C43 | 2.7° | 0.0° |
| O46 | C45 | N44 | H44 | 177.3° | 180.0° |
| N44 | C43 | C42 | H433 | 119.9° | 120.0° |
| N44 | C43 | C42 | H432 | 119.9° | 120.0° |
| N44 | C43 | C42 | N41 | 53.2° | 180.0° |
| N44 | C43 | C42 | H423 | 66.8° | 60.0° |
| N44 | C43 | C42 | H422 | 173.2° | 60.0° |
| N44 | C43 | H433 | H432 | 120.3° | 120.1° |
| O27 | P24 | O26 | O24 | 93.2° | 120.0° |
| P24 | O27 | C28 | C29 | 167.8° | 180.0° |
| O27 | P24 | O26 | H26 | 126.4° | 59.9° |
| P24 | O27 | C28 | H281 | 72.3° | 60.0° |
| P24 | O27 | C28 | H283 | 47.9° | 60.0° |
| O27 | P24 | O24 | H24 | 90.0° | 180.0° |
| O26 | P24 | O27 | C28 | 26.5° | 65.0° |
| O26 | P24 | O24 | H24 | 90.0° | 60.0° |
| C43 | C42 | N41 | H423 | 120.0° | 120.0° |
| C43 | C42 | N41 | H422 | 120.0° | 120.0° |
| C43 | C42 | N41 | C39 | 158.6° | 180.0° |
| C43 | C42 | N41 | H41 | 21.4° | 0.0° |
| C43 | C42 | H423 | H422 | 120.1° | 120.0° |
| C42 | C43 | H433 | H432 | 120.3° | 120.0° |
| C42 | C43 | N44 | H44 | 121.6° | 0.0° |
| O27 | C28 | C29 | C30 | 64.8° | 60.0° |
| O27 | C28 | C29 | H281 | 119.9° | 119.9° |
| O27 | C28 | C29 | H283 | 119.9° | 120.0° |
| O27 | C28 | C29 | C32 | 56.5° | 180.0° |
| O27 | C28 | C29 | C31 | 176.8° | 60.0° |
| O27 | C28 | H281 | H283 | 120.3° | 120.0° |
| C28 | O27 | P24 | O24 | 77.1° | 175.0° |
| C30 | C29 | C28 | C32 | 121.3° | 120.0° |
| C30 | C29 | C28 | C31 | 118.5° | 120.0° |
| C30 | C29 | C32 | C31 | 119.2° | 120.0° |
| C30 | C29 | C32 | C34 | 53.8° | 65.6° |
| C30 | C29 | C32 | O33 | 174.4° | 174.5° |
| C30 | C29 | C28 | H281 | 175.3° | 180.0° |
| C30 | C29 | C28 | H283 | 55.1° | 60.0° |
| C29 | C30 | H303 | H301 | 120.0° | 120.0° |
| C29 | C30 | H303 | H302 | 120.0° | 120.0° |
| C29 | C30 | H301 | H302 | 120.0° | 120.0° |
| C30 | C29 | C31 | H312 | 180.0° | 175.4° |
| C30 | C29 | C31 | H313 | 60.0° | 55.5° |
| C30 | C29 | C31 | H311 | 60.0° | 64.5° |
| C30 | C29 | C32 | H32 | 65.1° | 54.4° |
| O35 | C34 | C32 | C29 | 90.8° | 111.5° |
| O35 | C34 | C32 | N36 | 178.2° | 180.0° |
| O35 | C34 | C32 | O33 | 147.1° | 8.5° |
| O35 | C34 | N36 | C37 | 4.3° | 4.4° |
| O35 | C34 | C32 | H32 | 27.9° | 128.5° |
| O35 | C34 | N36 | H36 | 175.7° | 175.6° |
| C28 | C29 | C32 | C31 | 119.6° | 120.0° |
| C28 | C29 | C32 | C34 | 175.0° | 54.4° |
| C28 | C29 | C32 | O33 | 64.4° | 65.6° |
| C29 | C28 | H281 | H283 | 120.3° | 120.0° |
| C28 | C29 | C30 | H303 | 180.0° | 66.4° |
| C28 | C29 | C30 | H301 | 60.0° | 173.6° |
| C28 | C29 | C30 | H302 | 60.0° | 53.6° |
| C28 | C29 | C31 | H312 | 60.2° | 64.6° |
| C28 | C29 | C31 | H313 | 59.8° | 175.4° |
| C28 | C29 | C31 | H311 | 179.8° | 55.4° |
| C28 | C29 | C32 | H32 | 56.1° | 174.3° |
| C42 | N41 | C39 | H41 | 180.0° | 180.0° |
| C42 | N41 | C39 | C38 | 178.3° | 180.0° |
| C42 | N41 | C39 | O40 | 1.8° | 0.0° |
| N41 | C42 | H423 | H422 | 120.0° | 120.0° |
| N41 | C42 | C43 | H433 | 173.1° | 60.0° |
| N41 | C42 | C43 | H432 | 66.7° | 60.0° |
| C29 | C32 | C34 | O33 | 122.1° | 120.0° |
| C29 | C32 | C34 | H32 | 118.8° | 120.0° |
| C29 | C32 | O33 | H32 | 119.8° | 120.1° |
| C29 | C32 | C34 | N36 | 91.0° | 68.5° |
| C32 | C29 | C28 | H281 | 63.4° | 60.0° |
| C32 | C29 | C28 | H283 | 176.4° | 60.0° |
| C32 | C29 | C30 | H303 | 59.5° | 173.6° |
| C32 | C29 | C30 | H301 | 179.5° | 53.7° |
| C32 | C29 | C30 | H302 | 60.5° | 66.4° |
| C32 | C29 | C31 | H312 | 59.4° | 55.4° |
| C32 | C29 | C31 | H313 | 179.4° | 64.6° |
| C32 | C29 | C31 | H311 | 60.6° | 175.4° |
| C29 | C32 | O33 | H33 | 180.0° | 60.0° |
| C31 | C29 | C32 | C34 | 65.4° | 174.4° |
| C31 | C29 | C32 | O33 | 55.2° | 54.4° |
| C31 | C29 | C28 | H281 | 56.9° | 60.0° |
| C31 | C29 | C28 | H283 | 63.4° | 180.0° |
| C31 | C29 | C30 | H303 | 60.9° | 53.6° |
| C31 | C29 | C30 | H301 | 59.1° | 66.4° |
| C31 | C29 | C30 | H302 | 179.1° | 173.6° |
| C29 | C31 | H312 | H313 | 120.0° | 119.9° |
| C29 | C31 | H312 | H311 | 120.0° | 120.1° |
| C29 | C31 | H313 | H311 | 120.0° | 120.0° |
| C31 | C29 | C32 | H32 | 175.7° | 65.7° |
| C34 | C32 | O33 | H32 | 118.4° | 120.0° |
| C32 | C34 | N36 | C37 | 177.6° | 175.6° |
| C34 | C32 | O33 | H33 | 58.2° | 60.0° |
| C32 | C34 | N36 | H36 | 2.4° | 4.4° |
| O33 | C32 | C34 | N36 | 31.1° | 171.5° |
| N41 | C39 | C38 | O40 | 179.9° | 180.0° |
| N41 | C39 | C38 | C37 | 80.7° | 180.0° |
| N41 | C39 | C38 | H382 | 39.9° | 60.0° |
| N41 | C39 | C38 | H383 | 158.7° | 60.0° |
| C39 | N41 | C42 | H423 | 81.4° | 60.0° |
| C39 | N41 | C42 | H422 | 38.6° | 60.0° |
| C34 | N36 | C37 | H36 | 180.0° | 180.0° |
| C34 | N36 | C37 | C38 | 98.6° | 180.0° |
| N36 | C34 | C32 | H32 | 150.2° | 51.5° |
| C34 | N36 | C37 | H373 | 21.1° | 60.1° |
| C34 | N36 | C37 | H372 | 141.8° | 60.0° |
| N36 | C37 | C38 | C39 | 162.2° | 180.0° |
| N36 | C37 | C38 | H373 | 119.7° | 119.9° |
| N36 | C37 | C38 | H372 | 119.6° | 120.0° |
| N36 | C37 | H373 | H372 | 121.0° | 120.0° |
| N36 | C37 | C38 | H382 | 41.7° | 60.0° |
| N36 | C37 | C38 | H383 | 77.2° | 60.0° |
| C39 | C38 | C37 | H382 | 120.6° | 120.0° |
| C39 | C38 | C37 | H383 | 120.6° | 120.0° |
| C39 | C38 | C37 | H373 | 42.6° | 60.0° |
| C39 | C38 | C37 | H372 | 78.1° | 60.0° |
| C39 | C38 | H382 | H383 | 118.2° | 120.0° |
| C38 | C39 | N41 | H41 | 1.7° | 0.0° |
| O40 | C39 | C38 | C37 | 99.3° | 0.0° |
| O40 | C39 | C38 | H382 | 140.1° | 120.0° |
| O40 | C39 | C38 | H383 | 21.3° | 120.0° |
| O40 | C39 | N41 | H41 | 178.2° | 180.0° |
| C38 | C37 | N36 | H36 | 81.4° | 0.0° |
| C38 | C37 | H373 | H372 | 121.0° | 120.0° |
| C37 | C38 | H382 | H383 | 118.2° | 120.0° |
| H26 | O26 | P24 | O24 | 140.3° | 60.1° |
| H303 | C30 | H301 | H302 | 120.0° | 120.0° |
| H312 | C31 | H313 | H311 | 119.9° | 120.0° |
| H32 | C32 | O33 | H33 | 60.2° | 180.0° |
| H36 | N36 | C37 | H373 | 158.9° | 120.0° |
| H36 | N36 | C37 | H372 | 38.2° | 120.0° |
| H373 | C37 | C38 | H382 | 78.0° | 179.9° |
| H373 | C37 | C38 | H383 | 163.2° | 59.9° |
| H372 | C37 | C38 | H382 | 161.3° | 60.0° |
| H372 | C37 | C38 | H383 | 42.5° | 180.0° |
| H41 | N41 | C42 | H423 | 98.6° | 120.0° |
| H41 | N41 | C42 | H422 | 141.4° | 120.0° |
| H423 | C42 | C43 | H433 | 53.1° | 180.0° |
| H423 | C42 | C43 | H432 | 173.3° | 60.0° |
| H422 | C42 | C43 | H433 | 66.9° | 60.0° |
| H422 | C42 | C43 | H432 | 53.3° | 180.0° |
| H433 | C43 | N44 | H44 | 118.5° | 120.0° |
| H432 | C43 | N44 | H44 | 1.7° | 119.9° |
| H49 | C49 | C51 | H51 | 1.3° | 0.0° |
| H51 | C51 | C50 | H50 | 1.1° | 0.1° |
| H50 | C50 | N48 | H48 | 0.5° | 0.3° |
