A1LWE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C46 | O42 | sing | 1.43Å | 1.43Å | |
| O42 | C42 | sing | 1.43Å | 1.41Å | |
| C44 | O44 | sing | 1.44Å | 1.45Å | |
| C44 | C45 | sing | 1.53Å | 1.51Å | |
| C44 | C43 | sing | 1.55Å | 1.53Å | |
| O43 | C43 | sing | 1.43Å | 1.43Å | |
| C42 | C41 | sing | 1.54Å | 1.54Å | |
| C42 | C43 | sing | 1.55Å | 1.53Å | |
| O44 | C41 | sing | 1.44Å | 1.41Å | |
| C41 | N39 | sing | 1.47Å | 1.47Å | |
| C45 | O45 | sing | 1.43Å | 1.45Å | |
| O3B | PB | doub | 1.48Å | 1.49Å | |
| N33 | C32 | doub | 1.31Å | 1.33Å | |
| N33 | C34 | sing | 1.34Å | 1.36Å | |
| N32 | C32 | sing | 1.37Å | 1.34Å | |
| N39 | C34 | sing | 1.37Å | 1.37Å | Aromatic |
| N39 | C38 | sing | 1.36Å | 1.37Å | Aromatic |
| O45 | PA | sing | 1.61Å | 1.59Å | |
| O2B | PB | sing | 1.61Å | 1.49Å | |
| O2A | PA | doub | 1.48Å | 1.55Å | |
| C32 | N31 | sing | 1.36Å | 1.37Å | |
| C34 | C35 | doub | 1.40Å | 1.38Å | Aromatic |
| PB | O1B | sing | 1.61Å | 1.62Å | |
| PB | O3A | sing | 1.61Å | 1.59Å | |
| PA | O1B | sing | 1.61Å | 1.62Å | |
| PA | O1A | sing | 1.61Å | 1.50Å | |
| C38 | N37 | doub | 1.30Å | 1.32Å | Aromatic |
| O2G | PG | doub | 1.48Å | 1.51Å | |
| N31 | C36 | sing | 1.35Å | 1.39Å | |
| O25 | PG | sing | 1.61Å | 1.60Å | |
| O3A | PG | sing | 1.61Å | 1.61Å | |
| C35 | N37 | sing | 1.36Å | 1.39Å | Aromatic |
| C35 | C36 | sing | 1.42Å | 1.41Å | |
| PG | O1G | sing | 1.61Å | 1.48Å | |
| C36 | O36 | doub | 1.22Å | 1.24Å | |
| N31 | H1 | sing | 0.97Å | 1.00Å | |
| N32 | H2 | sing | 0.97Å | 1.00Å | |
| N32 | H3 | sing | 0.97Å | 1.00Å | |
| C38 | H4 | sing | 1.08Å | 1.08Å | |
| C41 | H5 | sing | 1.09Å | 1.10Å | |
| C42 | H6 | sing | 1.09Å | 1.10Å | |
| C46 | H7 | sing | 1.09Å | 1.10Å | |
| C46 | H8 | sing | 1.09Å | 1.10Å | |
| C46 | H9 | sing | 1.09Å | 1.10Å | |
| C43 | H10 | sing | 1.09Å | 1.10Å | |
| O43 | H11 | sing | 0.97Å | 0.95Å | |
| C44 | H12 | sing | 1.09Å | 1.10Å | |
| C45 | H13 | sing | 1.09Å | 1.10Å | |
| C45 | H14 | sing | 1.09Å | 1.10Å | |
| O1A | H15 | sing | 0.97Å | 0.95Å | |
| O2B | H16 | sing | 0.97Å | 0.95Å | |
| O1G | H17 | sing | 0.97Å | 0.95Å | |
| O25 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C46 | O42 | C42 | 112.7° | 114.0° |
| O42 | C46 | H7 | 109.5° | 109.5° |
| O42 | C46 | H8 | 109.5° | 109.4° |
| O42 | C46 | H9 | 109.4° | 109.5° |
| O42 | C42 | C41 | 116.4° | 110.5° |
| O42 | C42 | C43 | 107.2° | 110.5° |
| O42 | C42 | H6 | 111.1° | 110.6° |
| O44 | C44 | C45 | 108.5° | 110.4° |
| O44 | C44 | C43 | 104.6° | 104.8° |
| C44 | O44 | C41 | 109.8° | 105.3° |
| O44 | C44 | H12 | 109.9° | 110.4° |
| C45 | C44 | C43 | 115.8° | 110.4° |
| C44 | C45 | O45 | 109.0° | 109.4° |
| C45 | C44 | H12 | 109.1° | 110.4° |
| C44 | C45 | H13 | 109.6° | 109.4° |
| C44 | C45 | H14 | 109.6° | 109.5° |
| C44 | C43 | O43 | 112.2° | 110.6° |
| C44 | C43 | C42 | 100.2° | 104.0° |
| C44 | C43 | H10 | 107.8° | 110.5° |
| C43 | C44 | H12 | 108.8° | 110.4° |
| O43 | C43 | C42 | 119.0° | 110.5° |
| O43 | C43 | H10 | 109.1° | 110.5° |
| C43 | O43 | H11 | 109.5° | 114.0° |
| C41 | C42 | C43 | 103.1° | 104.1° |
| C42 | C41 | O44 | 106.8° | 104.9° |
| C42 | C41 | N39 | 111.0° | 110.4° |
| C42 | C41 | H5 | 109.6° | 110.4° |
| C41 | C42 | H6 | 109.3° | 110.5° |
| C43 | C42 | H6 | 109.4° | 110.5° |
| C42 | C43 | H10 | 107.8° | 110.5° |
| O44 | C41 | N39 | 107.0° | 110.4° |
| O44 | C41 | H5 | 111.6° | 110.3° |
| C41 | N39 | C34 | 125.4° | 126.2° |
| C41 | N39 | C38 | 127.5° | 126.3° |
| N39 | C41 | H5 | 110.7° | 110.3° |
| C45 | O45 | PA | 119.1° | 123.0° |
| O45 | C45 | H13 | 109.6° | 109.5° |
| O45 | C45 | H14 | 109.6° | 109.5° |
| O3B | PB | O2B | 122.6° | 109.4° |
| O3B | PB | O1B | 108.1° | 109.4° |
| O3B | PB | O3A | 104.9° | 109.5° |
| C32 | N33 | C34 | 111.9° | 121.1° |
| N33 | C32 | N32 | 120.5° | 119.1° |
| N33 | C32 | N31 | 123.2° | 121.9° |
| N33 | C34 | N39 | 125.2° | 134.2° |
| N33 | C34 | C35 | 128.6° | 119.7° |
| N32 | C32 | N31 | 116.2° | 119.0° |
| C32 | N32 | H2 | 120.0° | 120.0° |
| C32 | N32 | H3 | 120.0° | 120.0° |
| C34 | N39 | C38 | 106.3° | 107.5° |
| N39 | C34 | C35 | 106.2° | 106.1° |
| N39 | C38 | N37 | 112.7° | 109.8° |
| N39 | C38 | H4 | 123.6° | 125.1° |
| O45 | PA | O2A | 113.1° | 109.5° |
| O45 | PA | O1B | 95.8° | 109.5° |
| O45 | PA | O1A | 107.0° | 109.5° |
| O2B | PB | O1B | 106.0° | 109.5° |
| O2B | PB | O3A | 111.5° | 109.5° |
| PB | O2B | H16 | 109.5° | 114.0° |
| O2A | PA | O1B | 108.4° | 109.5° |
| O2A | PA | O1A | 125.0° | 109.4° |
| C32 | N31 | C36 | 125.7° | 120.3° |
| C32 | N31 | H1 | 117.2° | 119.9° |
| C34 | C35 | N37 | 110.4° | 107.3° |
| C34 | C35 | C36 | 119.0° | 118.6° |
| O1B | PB | O3A | 101.9° | 109.5° |
| PB | O1B | PA | 125.0° | 134.0° |
| PB | O3A | PG | 130.7° | 134.0° |
| O1B | PA | O1A | 103.2° | 109.5° |
| PA | O1A | H15 | 109.5° | 114.0° |
| C38 | N37 | C35 | 104.4° | 109.3° |
| N37 | C38 | H4 | 123.7° | 125.1° |
| O2G | PG | O25 | 108.4° | 109.5° |
| O2G | PG | O3A | 111.4° | 109.5° |
| O2G | PG | O1G | 121.2° | 109.5° |
| N31 | C36 | C35 | 111.5° | 118.3° |
| N31 | C36 | O36 | 119.3° | 120.9° |
| C36 | N31 | H1 | 117.1° | 119.8° |
| O25 | PG | O3A | 101.2° | 109.5° |
| O25 | PG | O1G | 111.1° | 109.4° |
| PG | O25 | H18 | 109.5° | 114.1° |
| O3A | PG | O1G | 101.6° | 109.5° |
| N37 | C35 | C36 | 130.6° | 134.1° |
| C35 | C36 | O36 | 129.1° | 120.8° |
| PG | O1G | H17 | 109.5° | 114.0° |
| H2 | N32 | H3 | 120.0° | 120.0° |
| H7 | C46 | H8 | 109.4° | 109.4° |
| H7 | C46 | H9 | 109.5° | 109.5° |
| H8 | C46 | H9 | 109.5° | 109.4° |
| H13 | C45 | H14 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C46 | O42 | C42 | C41 | 65.5° | 150.1° |
| C46 | O42 | C42 | C43 | 179.9° | 95.3° |
| C46 | O42 | C42 | H6 | 60.4° | 27.3° |
| O42 | C46 | H7 | H8 | 120.0° | 119.9° |
| O42 | C46 | H7 | H9 | 120.0° | 120.1° |
| O42 | C46 | H8 | H9 | 120.0° | 120.0° |
| O42 | C42 | C43 | C44 | 88.2° | 118.6° |
| O42 | C42 | C43 | O43 | 34.3° | 0.1° |
| O42 | C42 | C41 | C43 | 116.9° | 118.6° |
| O42 | C42 | C41 | H6 | 126.8° | 122.7° |
| O42 | C42 | C43 | H6 | 120.5° | 122.7° |
| O42 | C42 | C41 | O44 | 96.5° | 142.6° |
| O42 | C42 | C41 | N39 | 147.2° | 98.6° |
| O42 | C42 | C41 | H5 | 24.5° | 23.7° |
| C42 | O42 | C46 | H7 | 180.0° | 180.0° |
| C42 | O42 | C46 | H8 | 60.0° | 60.0° |
| C42 | O42 | C46 | H9 | 60.0° | 60.0° |
| O42 | C42 | C43 | H10 | 159.2° | 122.7° |
| O44 | C44 | C45 | C43 | 117.2° | 115.4° |
| O44 | C44 | C45 | H12 | 119.7° | 122.3° |
| O44 | C44 | C43 | H12 | 117.4° | 118.8° |
| O44 | C44 | C43 | O43 | 165.7° | 142.6° |
| C44 | O44 | C41 | C42 | 4.2° | 40.5° |
| O44 | C44 | C43 | C42 | 38.4° | 23.9° |
| C44 | O44 | C41 | N39 | 123.2° | 159.3° |
| O44 | C44 | C45 | O45 | 51.7° | 66.5° |
| C44 | O44 | C41 | H5 | 115.6° | 78.4° |
| O44 | C44 | C43 | H10 | 74.1° | 94.7° |
| O44 | C44 | C45 | H13 | 68.3° | 173.5° |
| O44 | C44 | C45 | H14 | 171.6° | 53.6° |
| C45 | C44 | C43 | H12 | 123.2° | 122.4° |
| C45 | C44 | C43 | O43 | 74.9° | 98.6° |
| C45 | C44 | C43 | C42 | 157.8° | 142.8° |
| C45 | C44 | O44 | C41 | 151.7° | 159.3° |
| C44 | C45 | O45 | H13 | 119.9° | 119.9° |
| C44 | C45 | O45 | H14 | 119.9° | 120.1° |
| C44 | C45 | O45 | PA | 142.3° | 180.0° |
| C45 | C44 | C43 | H10 | 45.2° | 24.1° |
| C44 | C45 | H13 | H14 | 120.2° | 120.0° |
| C44 | C43 | O43 | C42 | 116.4° | 114.7° |
| C44 | C43 | O43 | H10 | 119.4° | 122.7° |
| C44 | C43 | C42 | C41 | 35.1° | 0.0° |
| C44 | C43 | C42 | H10 | 112.6° | 118.7° |
| C43 | C44 | O44 | C41 | 27.5° | 40.4° |
| C43 | C44 | C45 | O45 | 65.6° | 178.1° |
| C44 | C43 | C42 | H6 | 151.2° | 118.7° |
| C44 | C43 | O43 | H11 | 180.0° | 65.4° |
| C43 | C44 | C45 | H13 | 174.5° | 58.2° |
| C43 | C44 | C45 | H14 | 54.3° | 61.8° |
| O43 | C43 | C42 | C41 | 157.6° | 118.8° |
| O43 | C43 | C42 | H10 | 124.8° | 122.6° |
| O43 | C43 | C42 | H6 | 86.2° | 122.6° |
| O43 | C43 | C44 | H12 | 48.3° | 23.8° |
| C41 | C42 | C43 | H6 | 116.2° | 118.7° |
| C42 | C41 | O44 | N39 | 118.9° | 118.9° |
| C42 | C41 | O44 | H5 | 119.8° | 118.9° |
| C42 | C41 | N39 | H5 | 122.0° | 122.3° |
| C42 | C41 | N39 | C34 | 73.4° | 86.5° |
| C42 | C41 | N39 | C38 | 95.4° | 92.7° |
| C41 | C42 | C43 | H10 | 77.5° | 118.6° |
| C43 | C42 | C41 | O44 | 20.4° | 23.9° |
| C43 | C42 | C41 | N39 | 95.9° | 142.8° |
| C43 | C42 | C41 | H5 | 141.4° | 94.9° |
| C42 | C43 | O43 | H11 | 63.6° | 180.0° |
| C42 | C43 | C44 | H12 | 78.9° | 94.9° |
| O44 | C41 | N39 | H5 | 121.8° | 122.2° |
| O44 | C41 | N39 | C34 | 170.4° | 158.0° |
| O44 | C41 | N39 | C38 | 20.8° | 22.8° |
| O44 | C41 | C42 | H6 | 136.7° | 94.7° |
| C41 | O44 | C44 | H12 | 89.2° | 78.4° |
| C41 | N39 | C34 | N33 | 6.7° | 0.0° |
| C41 | N39 | C34 | C38 | 170.7° | 179.4° |
| C41 | N39 | C34 | C35 | 172.8° | 179.8° |
| C41 | N39 | C38 | N37 | 173.2° | 180.0° |
| C41 | N39 | C38 | H4 | 6.8° | 0.6° |
| N39 | C41 | C42 | H6 | 20.4° | 24.2° |
| C45 | O45 | PA | O2A | 32.6° | 54.9° |
| C45 | O45 | PA | O1B | 80.2° | 175.0° |
| C45 | O45 | PA | O1A | 174.1° | 65.0° |
| O45 | C45 | C44 | H12 | 171.3° | 55.7° |
| O45 | C45 | H13 | H14 | 120.2° | 120.0° |
| O3B | PB | O2B | O1B | 124.5° | 119.9° |
| O3B | PB | O2B | O3A | 125.4° | 120.0° |
| O3B | PB | O1B | O3A | 110.2° | 120.0° |
| O3B | PB | O1B | PA | 17.2° | 40.0° |
| O3B | PB | O3A | PG | 11.4° | 45.0° |
| O3B | PB | O2B | H16 | 0.0° | 180.0° |
| N33 | C32 | N32 | N31 | 179.7° | 179.9° |
| C32 | N33 | C34 | N39 | 179.3° | 180.0° |
| C32 | N33 | C34 | C35 | 0.2° | 0.2° |
| N33 | C32 | N31 | C36 | 1.2° | 0.0° |
| N33 | C32 | N31 | H1 | 178.8° | 180.0° |
| N33 | C32 | N32 | H2 | 0.0° | 180.0° |
| N33 | C32 | N32 | H3 | 180.0° | 0.0° |
| C34 | N33 | C32 | N32 | 179.3° | 180.0° |
| N33 | C34 | N39 | C35 | 179.6° | 179.8° |
| N33 | C34 | N39 | C38 | 177.5° | 179.4° |
| C34 | N33 | C32 | N31 | 1.1° | 0.1° |
| N33 | C34 | C35 | N37 | 178.6° | 179.7° |
| N33 | C34 | C35 | C36 | 0.7° | 0.5° |
| N32 | C32 | N31 | C36 | 179.1° | 180.0° |
| N32 | C32 | N31 | H1 | 0.9° | 0.0° |
| C32 | N32 | H2 | H3 | 179.9° | 180.0° |
| C34 | N39 | C38 | N37 | 2.7° | 0.6° |
| N39 | C34 | C35 | N37 | 1.0° | 0.1° |
| N39 | C34 | C35 | C36 | 179.8° | 179.7° |
| C34 | N39 | C38 | H4 | 177.3° | 180.0° |
| C34 | N39 | C41 | H5 | 48.6° | 35.7° |
| C38 | N39 | C34 | C35 | 2.1° | 0.5° |
| N39 | C38 | N37 | H4 | 180.0° | 179.4° |
| N39 | C38 | N37 | C35 | 2.0° | 0.6° |
| C38 | N39 | C41 | H5 | 142.6° | 145.0° |
| O45 | PA | O2A | O1B | 104.9° | 120.1° |
| O45 | PA | O2A | O1A | 133.4° | 120.0° |
| O45 | PA | O1B | PB | 111.6° | 160.0° |
| O45 | PA | O1B | O1A | 109.0° | 120.0° |
| PA | O45 | C45 | H13 | 97.8° | 60.1° |
| PA | O45 | C45 | H14 | 22.3° | 59.9° |
| O45 | PA | O1A | H15 | 135.7° | 60.0° |
| O2B | PB | O1B | O3A | 116.7° | 120.1° |
| O2B | PB | O1B | PA | 150.3° | 79.9° |
| O2B | PB | O3A | PG | 146.1° | 75.0° |
| O2A | PA | O1B | PB | 5.1° | 39.9° |
| O2A | PA | O1B | O1A | 134.3° | 119.9° |
| O2A | PA | O1A | H15 | 0.0° | 180.0° |
| C32 | N31 | C36 | H1 | 180.0° | 180.0° |
| C32 | N31 | C36 | C35 | 0.3° | 0.3° |
| C32 | N31 | C36 | O36 | 179.1° | 180.0° |
| N31 | C32 | N32 | H2 | 179.7° | 0.0° |
| N31 | C32 | N32 | H3 | 0.3° | 180.0° |
| C34 | C35 | N37 | C38 | 0.6° | 0.3° |
| C34 | C35 | C36 | N31 | 0.6° | 0.5° |
| C34 | C35 | N37 | C36 | 179.2° | 179.8° |
| C34 | C35 | C36 | O36 | 179.9° | 179.8° |
| PB | O1B | PA | O1A | 139.3° | 80.0° |
| O1B | PB | O3A | PG | 101.2° | 165.0° |
| O1B | PB | O2B | H16 | 124.5° | 60.1° |
| O3A | PB | O1B | PA | 93.0° | 160.0° |
| PB | O3A | PG | O2G | 10.8° | 40.0° |
| PB | O3A | PG | O25 | 104.3° | 80.0° |
| PB | O3A | PG | O1G | 141.2° | 160.1° |
| O3A | PB | O2B | H16 | 125.4° | 60.0° |
| O1B | PA | O1A | H15 | 124.0° | 60.0° |
| C38 | N37 | C35 | C36 | 178.5° | 180.0° |
| O2G | PG | O25 | O3A | 117.3° | 120.0° |
| O2G | PG | O25 | O1G | 135.6° | 120.0° |
| O2G | PG | O3A | O1G | 130.4° | 120.0° |
| O2G | PG | O1G | H17 | 0.0° | 60.0° |
| O2G | PG | O25 | H18 | 0.0° | 180.0° |
| N31 | C36 | C35 | N37 | 178.5° | 179.7° |
| N31 | C36 | C35 | O36 | 179.3° | 179.7° |
| O25 | PG | O3A | O1G | 114.5° | 119.9° |
| O25 | PG | O1G | H17 | 129.1° | 60.0° |
| O3A | PG | O1G | H17 | 124.0° | 180.0° |
| O3A | PG | O25 | H18 | 117.3° | 59.9° |
| N37 | C35 | C36 | O36 | 0.8° | 0.0° |
| C35 | N37 | C38 | H4 | 177.9° | 180.0° |
| C35 | C36 | N31 | H1 | 179.7° | 179.7° |
| O1G | PG | O25 | H18 | 135.5° | 60.0° |
| O36 | C36 | N31 | H1 | 0.9° | 0.0° |
| H5 | C41 | C42 | H6 | 102.3° | 146.4° |
| H6 | C42 | C43 | H10 | 38.6° | 0.0° |
| H7 | C46 | H8 | H9 | 120.0° | 120.0° |
| H10 | C43 | O43 | H11 | 60.6° | 57.3° |
| H10 | C43 | C44 | H12 | 168.5° | 146.5° |
| H12 | C44 | C45 | H13 | 51.4° | 64.2° |
| H12 | C44 | C45 | H14 | 68.8° | 175.8° |
