5LB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N15 | C16 | sing | 1.47Å | 1.45Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C17 | N26 | sing | 1.46Å | 1.45Å | |
| N26 | C25 | sing | 1.35Å | 1.35Å | Aromatic |
| N26 | N27 | sing | 1.29Å | 1.31Å | Aromatic |
| O01 | C02 | doub | 1.21Å | 1.19Å | |
| C02 | C22 | sing | 1.51Å | 1.52Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | N29 | sing | 1.47Å | 1.44Å | |
| C23 | C24 | sing | 1.51Å | 1.52Å | |
| C24 | C25 | doub | 1.35Å | 1.43Å | Aromatic |
| C24 | N28 | sing | 1.34Å | 1.32Å | Aromatic |
| N27 | N28 | doub | 1.29Å | 1.33Å | Aromatic |
| N15 | H6 | sing | 1.01Å | 1.00Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H26 | sing | 1.09Å | 1.10Å | |
| C23 | H27 | sing | 1.09Å | 1.10Å | |
| C23 | H28 | sing | 1.09Å | 1.10Å | |
| C25 | H29 | sing | 1.08Å | 1.08Å | |
| N29 | H30 | sing | 1.01Å | 1.00Å | |
| N15 | H2 | sing | 1.01Å | 1.00Å | |
| C02 | OXT | sing | 1.34Å | 1.43Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| N29 | H1 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N15 | C16 | C17 | 112.4° | 109.4° |
| C16 | N15 | H6 | 109.5° | 110.9° |
| N15 | C16 | H7 | 108.7° | 109.5° |
| N15 | C16 | H8 | 108.7° | 109.5° |
| C16 | N15 | H2 | 109.5° | 111.0° |
| C16 | C17 | N26 | 109.6° | 109.4° |
| C17 | C16 | H7 | 108.7° | 109.4° |
| C17 | C16 | H8 | 108.7° | 109.5° |
| C16 | C17 | H9 | 109.4° | 109.4° |
| C16 | C17 | H10 | 109.4° | 109.5° |
| C17 | N26 | C25 | 127.9° | 125.8° |
| C17 | N26 | N27 | 128.0° | 125.9° |
| N26 | C17 | H9 | 109.4° | 109.5° |
| N26 | C17 | H10 | 109.4° | 109.5° |
| C25 | N26 | N27 | 104.0° | 108.3° |
| N26 | C25 | C24 | 111.8° | 106.2° |
| N26 | C25 | H29 | 124.1° | 126.9° |
| N26 | N27 | N28 | 111.3° | 110.2° |
| O01 | C02 | C22 | 123.3° | 120.0° |
| O01 | C02 | OXT | 121.6° | 120.0° |
| C02 | C22 | C23 | 112.7° | 109.4° |
| C02 | C22 | N29 | 109.1° | 109.5° |
| C02 | C22 | H26 | 108.0° | 109.5° |
| C22 | C02 | OXT | 115.1° | 120.0° |
| C23 | C22 | N29 | 109.9° | 109.5° |
| C22 | C23 | C24 | 112.9° | 109.4° |
| C23 | C22 | H26 | 108.0° | 109.5° |
| C22 | C23 | H27 | 108.6° | 109.5° |
| C22 | C23 | H28 | 108.6° | 109.5° |
| N29 | C22 | H26 | 109.1° | 109.5° |
| C22 | N29 | H30 | 109.5° | 111.0° |
| C22 | N29 | H1 | 109.5° | 111.0° |
| C23 | C24 | C25 | 130.8° | 126.8° |
| C23 | C24 | N28 | 128.4° | 126.8° |
| C24 | C23 | H27 | 108.6° | 109.5° |
| C24 | C23 | H28 | 108.6° | 109.5° |
| C25 | C24 | N28 | 100.8° | 106.5° |
| C24 | C25 | H29 | 124.1° | 126.9° |
| C24 | N28 | N27 | 112.0° | 108.9° |
| H6 | N15 | H2 | 109.5° | 111.0° |
| H7 | C16 | H8 | 109.5° | 109.5° |
| H9 | C17 | H10 | 109.5° | 109.5° |
| H27 | C23 | H28 | 109.5° | 109.5° |
| H30 | N29 | H1 | 109.5° | 111.0° |
| C02 | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N15 | C16 | C17 | H7 | 120.4° | 119.9° |
| N15 | C16 | C17 | H8 | 120.4° | 120.0° |
| N15 | C16 | C17 | N26 | 53.1° | 180.0° |
| C16 | N15 | H6 | H2 | 120.0° | 123.9° |
| N15 | C16 | H7 | H8 | 118.7° | 120.1° |
| N15 | C16 | C17 | H9 | 173.1° | 60.0° |
| N15 | C16 | C17 | H10 | 67.0° | 60.0° |
| C16 | C17 | N26 | H9 | 120.0° | 120.0° |
| C16 | C17 | N26 | H10 | 120.0° | 120.0° |
| C16 | C17 | N26 | C25 | 93.4° | 125.0° |
| C16 | C17 | N26 | N27 | 86.8° | 55.3° |
| C17 | C16 | N15 | H6 | 180.0° | 180.0° |
| C17 | C16 | H7 | H8 | 118.6° | 120.0° |
| C16 | C17 | H9 | H10 | 119.9° | 120.0° |
| C17 | C16 | N15 | H2 | 60.0° | 56.1° |
| C17 | N26 | C25 | N27 | 179.8° | 179.7° |
| C17 | N26 | C25 | C24 | 179.7° | 180.0° |
| C17 | N26 | N27 | N28 | 179.5° | 180.0° |
| N26 | C17 | C16 | H7 | 67.4° | 60.0° |
| N26 | C17 | C16 | H8 | 173.5° | 60.0° |
| N26 | C17 | H9 | H10 | 119.9° | 120.1° |
| C17 | N26 | C25 | H29 | 0.4° | 0.1° |
| N26 | C25 | C24 | C23 | 179.9° | 180.0° |
| N26 | C25 | C24 | H29 | 180.0° | 180.0° |
| N26 | C25 | C24 | N28 | 0.1° | 0.2° |
| C25 | N26 | N27 | N28 | 0.3° | 0.3° |
| C25 | N26 | C17 | H9 | 146.6° | 5.0° |
| C25 | N26 | C17 | H10 | 26.6° | 115.0° |
| N27 | N26 | C25 | C24 | 0.1° | 0.3° |
| N26 | N27 | N28 | C24 | 0.3° | 0.2° |
| N27 | N26 | C17 | H9 | 33.2° | 175.3° |
| N27 | N26 | C17 | H10 | 153.1° | 64.7° |
| N27 | N26 | C25 | H29 | 179.9° | 179.8° |
| O01 | C02 | C22 | OXT | 178.1° | 180.0° |
| O01 | C02 | C22 | C23 | 110.6° | 100.0° |
| O01 | C02 | C22 | N29 | 11.8° | 20.0° |
| O01 | C02 | C22 | H26 | 130.2° | 140.0° |
| O01 | C02 | OXT | HXT | 0.0° | 0.1° |
| C02 | C22 | C23 | N29 | 121.9° | 120.0° |
| C02 | C22 | C23 | H26 | 119.2° | 120.0° |
| C02 | C22 | N29 | H26 | 117.8° | 120.0° |
| C02 | C22 | C23 | C24 | 70.4° | 175.0° |
| C02 | C22 | C23 | H27 | 50.1° | 65.0° |
| C02 | C22 | C23 | H28 | 169.1° | 55.0° |
| C02 | C22 | N29 | H30 | 180.0° | 63.9° |
| C22 | C02 | OXT | HXT | 178.1° | 179.9° |
| C02 | C22 | N29 | H1 | 60.0° | 60.0° |
| C23 | C22 | N29 | H26 | 118.2° | 120.0° |
| C22 | C23 | C24 | H27 | 120.5° | 120.0° |
| C22 | C23 | C24 | H28 | 120.5° | 120.0° |
| C22 | C23 | C24 | C25 | 78.1° | 125.0° |
| C22 | C23 | C24 | N28 | 101.8° | 54.8° |
| C22 | C23 | H27 | H28 | 118.4° | 120.0° |
| C23 | C22 | N29 | H30 | 56.0° | 176.1° |
| C23 | C22 | C02 | OXT | 71.4° | 80.0° |
| C23 | C22 | N29 | H1 | 176.0° | 60.0° |
| N29 | C22 | C23 | C24 | 51.5° | 65.0° |
| N29 | C22 | C23 | H27 | 172.0° | 55.0° |
| N29 | C22 | C23 | H28 | 69.0° | 175.0° |
| C22 | N29 | H30 | H1 | 120.0° | 123.9° |
| N29 | C22 | C02 | OXT | 166.3° | 160.0° |
| C23 | C24 | C25 | N28 | 179.9° | 179.9° |
| C23 | C24 | N28 | N27 | 179.7° | 179.9° |
| C24 | C23 | C22 | H26 | 170.4° | 55.0° |
| C24 | C23 | H27 | H28 | 118.5° | 120.0° |
| C23 | C24 | C25 | H29 | 0.1° | 0.0° |
| C25 | C24 | N28 | N27 | 0.2° | 0.0° |
| C25 | C24 | C23 | H27 | 42.4° | 5.0° |
| C25 | C24 | C23 | H28 | 161.4° | 115.0° |
| N28 | C24 | C23 | H27 | 137.7° | 174.8° |
| N28 | C24 | C23 | H28 | 18.7° | 65.2° |
| N28 | C24 | C25 | H29 | 179.9° | 179.9° |
| H6 | N15 | C16 | H7 | 59.6° | 60.0° |
| H6 | N15 | C16 | H8 | 59.6° | 60.0° |
| H7 | C16 | C17 | H9 | 52.6° | 179.9° |
| H7 | C16 | C17 | H10 | 172.6° | 60.0° |
| H7 | C16 | N15 | H2 | 60.4° | 63.9° |
| H8 | C16 | C17 | H9 | 66.5° | 60.0° |
| H8 | C16 | C17 | H10 | 53.5° | 180.0° |
| H8 | C16 | N15 | H2 | 179.6° | 176.1° |
| H26 | C22 | C23 | H27 | 69.1° | 175.0° |
| H26 | C22 | C23 | H28 | 49.9° | 65.0° |
| H26 | C22 | N29 | H30 | 62.2° | 56.1° |
| H26 | C22 | C02 | OXT | 47.8° | 40.0° |
| H26 | C22 | N29 | H1 | 57.8° | 180.0° |
