5LE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N16 | C17 | sing | 1.47Å | 1.43Å | |
| C17 | C18 | sing | 1.53Å | 1.61Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C19 | N20 | sing | 1.46Å | 1.40Å | |
| N20 | N39 | sing | 1.29Å | 1.34Å | Aromatic |
| N20 | C21 | sing | 1.35Å | 1.37Å | Aromatic |
| C21 | C22 | doub | 1.35Å | 1.42Å | Aromatic |
| C22 | N38 | sing | 1.34Å | 1.37Å | Aromatic |
| C22 | C23 | sing | 1.51Å | 1.52Å | |
| C23 | C24 | sing | 1.53Å | 1.50Å | |
| C24 | N25 | sing | 1.47Å | 1.48Å | |
| C24 | C36 | sing | 1.51Å | 1.50Å | |
| C36 | O37 | doub | 1.21Å | 1.22Å | |
| N38 | N39 | doub | 1.29Å | 1.31Å | Aromatic |
| N16 | H21 | sing | 1.01Å | 1.00Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | H25 | sing | 1.09Å | 1.10Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| C19 | H27 | sing | 1.09Å | 1.10Å | |
| C21 | H28 | sing | 1.08Å | 1.08Å | |
| C23 | H29 | sing | 1.09Å | 1.10Å | |
| C23 | H30 | sing | 1.09Å | 1.10Å | |
| C24 | H31 | sing | 1.09Å | 1.10Å | |
| N25 | H32 | sing | 1.01Å | 1.00Å | |
| C36 | OXT | sing | 1.34Å | 1.44Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| N16 | H2 | sing | 1.01Å | 1.00Å | |
| N25 | H1 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N16 | C17 | C18 | 104.6° | 109.5° |
| C17 | N16 | H21 | 109.5° | 111.0° |
| N16 | C17 | H22 | 110.7° | 109.5° |
| N16 | C17 | H23 | 110.7° | 109.4° |
| C17 | N16 | H2 | 109.5° | 111.0° |
| C17 | C18 | C19 | 105.2° | 109.5° |
| C18 | C17 | H22 | 110.7° | 109.5° |
| C18 | C17 | H23 | 110.7° | 109.5° |
| C17 | C18 | H24 | 110.5° | 109.5° |
| C17 | C18 | H25 | 110.5° | 109.5° |
| C18 | C19 | N20 | 102.0° | 109.5° |
| C19 | C18 | H24 | 110.5° | 109.4° |
| C19 | C18 | H25 | 110.5° | 109.5° |
| C18 | C19 | H26 | 111.3° | 109.4° |
| C18 | C19 | H27 | 111.3° | 109.5° |
| C19 | N20 | N39 | 125.3° | 125.9° |
| C19 | N20 | C21 | 128.7° | 125.9° |
| N20 | C19 | H26 | 111.3° | 109.5° |
| N20 | C19 | H27 | 111.3° | 109.5° |
| N39 | N20 | C21 | 105.9° | 108.2° |
| N20 | N39 | N38 | 110.5° | 110.2° |
| N20 | C21 | C22 | 109.6° | 106.2° |
| N20 | C21 | H28 | 125.2° | 126.9° |
| C21 | C22 | N38 | 102.4° | 106.5° |
| C21 | C22 | C23 | 131.4° | 126.8° |
| C22 | C21 | H28 | 125.2° | 126.9° |
| N38 | C22 | C23 | 126.2° | 126.8° |
| C22 | N38 | N39 | 111.5° | 108.9° |
| C22 | C23 | C24 | 109.5° | 109.5° |
| C22 | C23 | H29 | 109.5° | 109.5° |
| C22 | C23 | H30 | 109.5° | 109.5° |
| C23 | C24 | N25 | 114.5° | 109.5° |
| C23 | C24 | C36 | 106.5° | 109.5° |
| C24 | C23 | H29 | 109.4° | 109.5° |
| C24 | C23 | H30 | 109.5° | 109.4° |
| C23 | C24 | H31 | 108.5° | 109.4° |
| N25 | C24 | C36 | 110.0° | 109.5° |
| N25 | C24 | H31 | 108.8° | 109.5° |
| C24 | N25 | H32 | 109.5° | 111.0° |
| C24 | N25 | H1 | 109.5° | 111.0° |
| C24 | C36 | O37 | 120.6° | 120.0° |
| C36 | C24 | H31 | 108.5° | 109.5° |
| C24 | C36 | OXT | 114.6° | 120.0° |
| O37 | C36 | OXT | 124.7° | 120.0° |
| H21 | N16 | H2 | 109.5° | 111.0° |
| H22 | C17 | H23 | 109.5° | 109.5° |
| H24 | C18 | H25 | 109.5° | 109.5° |
| H26 | C19 | H27 | 109.5° | 109.4° |
| H29 | C23 | H30 | 109.4° | 109.5° |
| H32 | N25 | H1 | 109.5° | 111.1° |
| C36 | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N16 | C17 | C18 | H22 | 119.2° | 120.0° |
| N16 | C17 | C18 | H23 | 119.2° | 120.0° |
| N16 | C17 | C18 | C19 | 177.7° | 180.0° |
| C17 | N16 | H21 | H2 | 120.0° | 124.0° |
| N16 | C17 | H22 | H23 | 122.2° | 119.9° |
| N16 | C17 | C18 | H24 | 58.4° | 60.0° |
| N16 | C17 | C18 | H25 | 63.0° | 60.0° |
| C17 | C18 | C19 | H24 | 119.3° | 120.0° |
| C17 | C18 | C19 | H25 | 119.3° | 120.0° |
| C17 | C18 | C19 | N20 | 100.7° | 180.0° |
| C18 | C17 | N16 | H21 | 180.0° | 56.0° |
| C18 | C17 | H22 | H23 | 122.3° | 120.0° |
| C17 | C18 | H24 | H25 | 122.0° | 120.0° |
| C17 | C18 | C19 | H26 | 140.6° | 60.0° |
| C17 | C18 | C19 | H27 | 18.1° | 60.0° |
| C18 | C17 | N16 | H2 | 60.0° | 180.0° |
| C18 | C19 | N20 | H26 | 118.8° | 120.0° |
| C18 | C19 | N20 | H27 | 118.8° | 120.1° |
| C18 | C19 | N20 | N39 | 95.9° | 55.0° |
| C18 | C19 | N20 | C21 | 81.1° | 125.3° |
| C19 | C18 | C17 | H22 | 63.1° | 60.0° |
| C19 | C18 | C17 | H23 | 58.5° | 60.0° |
| C19 | C18 | H24 | H25 | 121.9° | 120.0° |
| C18 | C19 | H26 | H27 | 123.5° | 120.0° |
| C19 | N20 | N39 | C21 | 177.6° | 179.7° |
| C19 | N20 | C21 | C22 | 179.0° | 180.0° |
| C19 | N20 | N39 | N38 | 179.3° | 179.8° |
| N20 | C19 | C18 | H24 | 18.7° | 60.0° |
| N20 | C19 | C18 | H25 | 140.0° | 60.0° |
| N20 | C19 | H26 | H27 | 123.5° | 120.0° |
| C19 | N20 | C21 | H28 | 1.0° | 0.1° |
| N39 | N20 | C21 | C22 | 1.4° | 0.3° |
| N20 | N39 | N38 | C22 | 1.2° | 0.4° |
| N39 | N20 | C19 | H26 | 22.8° | 175.0° |
| N39 | N20 | C19 | H27 | 145.3° | 65.0° |
| N39 | N20 | C21 | H28 | 178.5° | 179.8° |
| N20 | C21 | C22 | H28 | 180.0° | 180.0° |
| N20 | C21 | C22 | N38 | 0.7° | 0.0° |
| N20 | C21 | C22 | C23 | 179.4° | 180.0° |
| C21 | N20 | N39 | N38 | 1.6° | 0.4° |
| C21 | N20 | C19 | H26 | 160.1° | 5.3° |
| C21 | N20 | C19 | H27 | 37.6° | 114.7° |
| C21 | C22 | N38 | C23 | 179.8° | 180.0° |
| C21 | C22 | C23 | C24 | 108.1° | 125.0° |
| C21 | C22 | N38 | N39 | 0.3° | 0.2° |
| C21 | C22 | C23 | H29 | 131.9° | 115.0° |
| C21 | C22 | C23 | H30 | 11.9° | 5.0° |
| N38 | C22 | C23 | C24 | 71.7° | 55.0° |
| N38 | C22 | C21 | H28 | 179.3° | 180.0° |
| N38 | C22 | C23 | H29 | 48.3° | 65.0° |
| N38 | C22 | C23 | H30 | 168.3° | 175.0° |
| C22 | C23 | C24 | H29 | 120.0° | 120.0° |
| C22 | C23 | C24 | H30 | 120.0° | 120.0° |
| C22 | C23 | C24 | N25 | 30.8° | 65.0° |
| C22 | C23 | C24 | C36 | 91.0° | 175.0° |
| C23 | C22 | N38 | N39 | 179.6° | 179.7° |
| C23 | C22 | C21 | H28 | 0.6° | 0.0° |
| C22 | C23 | H29 | H30 | 120.0° | 120.0° |
| C22 | C23 | C24 | H31 | 152.5° | 55.0° |
| C23 | C24 | N25 | C36 | 119.8° | 120.0° |
| C23 | C24 | N25 | H31 | 121.6° | 120.0° |
| C23 | C24 | C36 | H31 | 116.6° | 120.0° |
| C23 | C24 | C36 | O37 | 106.9° | 100.0° |
| C24 | C23 | H29 | H30 | 120.0° | 120.0° |
| C23 | C24 | N25 | H32 | 180.0° | 176.0° |
| C23 | C24 | C36 | OXT | 72.2° | 80.0° |
| C23 | C24 | N25 | H1 | 60.0° | 60.0° |
| N25 | C24 | C36 | H31 | 118.8° | 120.0° |
| N25 | C24 | C36 | O37 | 17.6° | 20.0° |
| N25 | C24 | C23 | H29 | 89.2° | 175.0° |
| N25 | C24 | C23 | H30 | 150.8° | 55.0° |
| C24 | N25 | H32 | H1 | 120.0° | 124.0° |
| N25 | C24 | C36 | OXT | 163.2° | 160.0° |
| C24 | C36 | O37 | OXT | 179.0° | 180.0° |
| C36 | C24 | C23 | H29 | 149.0° | 55.0° |
| C36 | C24 | C23 | H30 | 29.1° | 65.0° |
| C36 | C24 | N25 | H32 | 60.2° | 64.0° |
| C24 | C36 | OXT | HXT | 179.1° | 179.9° |
| C36 | C24 | N25 | H1 | 59.8° | 60.0° |
| O37 | C36 | C24 | H31 | 136.5° | 140.0° |
| O37 | C36 | OXT | HXT | 0.0° | 0.1° |
| H21 | N16 | C17 | H22 | 60.8° | 176.0° |
| H21 | N16 | C17 | H23 | 60.8° | 64.0° |
| H22 | C17 | C18 | H24 | 177.6° | 180.0° |
| H22 | C17 | C18 | H25 | 56.3° | 60.0° |
| H22 | C17 | N16 | H2 | 59.3° | 60.0° |
| H23 | C17 | C18 | H24 | 60.8° | 60.0° |
| H23 | C17 | C18 | H25 | 177.8° | 180.0° |
| H23 | C17 | N16 | H2 | 179.2° | 60.0° |
| H24 | C18 | C19 | H26 | 100.1° | 180.0° |
| H24 | C18 | C19 | H27 | 137.4° | 60.0° |
| H25 | C18 | C19 | H26 | 21.2° | 60.0° |
| H25 | C18 | C19 | H27 | 101.3° | 180.0° |
| H29 | C23 | C24 | H31 | 32.5° | 65.0° |
| H30 | C23 | C24 | H31 | 87.5° | 175.0° |
| H31 | C24 | N25 | H32 | 58.4° | 56.0° |
| H31 | C24 | C36 | OXT | 44.4° | 40.0° |
| H31 | C24 | N25 | H1 | 178.4° | 179.9° |
