8ZB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N57 | C55 | sing | 1.38Å | 1.34Å | |
| C55 | C50 | doub | 1.41Å | 1.41Å | Aromatic |
| C55 | N54 | sing | 1.33Å | 1.35Å | Aromatic |
| N48 | C50 | sing | 1.35Å | 1.39Å | Aromatic |
| N48 | C49 | doub | 1.30Å | 1.31Å | Aromatic |
| C50 | C51 | sing | 1.41Å | 1.39Å | Aromatic |
| N54 | C53 | doub | 1.32Å | 1.34Å | Aromatic |
| C49 | N47 | sing | 1.36Å | 1.37Å | Aromatic |
| C51 | N47 | sing | 1.37Å | 1.37Å | Aromatic |
| C51 | N52 | doub | 1.33Å | 1.34Å | Aromatic |
| C53 | N52 | sing | 1.32Å | 1.34Å | Aromatic |
| N47 | C38 | sing | 1.46Å | 1.46Å | |
| C38 | C39 | sing | 1.54Å | 1.53Å | |
| C38 | O37 | sing | 1.44Å | 1.41Å | |
| C39 | O41 | sing | 1.43Å | 1.42Å | |
| C39 | C40 | sing | 1.55Å | 1.53Å | |
| O37 | C36 | sing | 1.44Å | 1.44Å | |
| C31 | C36 | sing | 1.53Å | 1.51Å | |
| C31 | C28 | sing | 1.53Å | 1.52Å | |
| C24 | C28 | sing | 1.53Å | 1.51Å | |
| C36 | C40 | sing | 1.55Å | 1.52Å | |
| C40 | O42 | sing | 1.43Å | 1.42Å | |
| C24 | H2 | sing | 1.09Å | 1.10Å | |
| C24 | H1 | sing | 1.09Å | 1.10Å | |
| C24 | H29 | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H33 | sing | 1.09Å | 1.10Å | |
| C31 | H35 | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C36 | H61 | sing | 1.09Å | 1.10Å | |
| C38 | H62 | sing | 1.09Å | 1.10Å | |
| C39 | H44 | sing | 1.09Å | 1.10Å | |
| C40 | H43 | sing | 1.09Å | 1.10Å | |
| C49 | H58 | sing | 1.08Å | 1.08Å | |
| C53 | H56 | sing | 1.08Å | 1.08Å | |
| N57 | H60 | sing | 0.97Å | 1.00Å | |
| N57 | H59 | sing | 0.97Å | 1.00Å | |
| O41 | H46 | sing | 0.97Å | 0.95Å | |
| O42 | H45 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N57 | C55 | C50 | 123.7° | 120.7° |
| N57 | C55 | N54 | 118.6° | 120.8° |
| C55 | N57 | H60 | 109.5° | 120.0° |
| C55 | N57 | H59 | 109.4° | 120.0° |
| C50 | C55 | N54 | 117.7° | 118.5° |
| C55 | C50 | N48 | 132.4° | 134.7° |
| C55 | C50 | C51 | 116.9° | 118.1° |
| C55 | N54 | C53 | 118.8° | 121.2° |
| C50 | N48 | C49 | 103.8° | 109.4° |
| N48 | C50 | C51 | 110.7° | 107.2° |
| N48 | C49 | N47 | 114.0° | 110.0° |
| N48 | C49 | H58 | 123.0° | 125.0° |
| C50 | C51 | N47 | 105.7° | 106.0° |
| C50 | C51 | N52 | 126.7° | 119.1° |
| N54 | C53 | N52 | 128.9° | 122.4° |
| N54 | C53 | H56 | 115.6° | 118.8° |
| C49 | N47 | C51 | 105.8° | 107.4° |
| C49 | N47 | C38 | 126.8° | 126.3° |
| N47 | C49 | H58 | 123.0° | 125.0° |
| N47 | C51 | N52 | 127.6° | 134.9° |
| C51 | N47 | C38 | 127.3° | 126.3° |
| C51 | N52 | C53 | 110.9° | 120.6° |
| N52 | C53 | H56 | 115.6° | 118.8° |
| N47 | C38 | C39 | 115.3° | 110.3° |
| N47 | C38 | O37 | 108.1° | 110.4° |
| N47 | C38 | H62 | 109.2° | 110.5° |
| C39 | C38 | O37 | 105.9° | 104.8° |
| C38 | C39 | O41 | 110.8° | 110.5° |
| C38 | C39 | C40 | 99.8° | 104.1° |
| C39 | C38 | H62 | 108.4° | 110.4° |
| C38 | C39 | H44 | 110.1° | 110.6° |
| C38 | O37 | C36 | 109.8° | 105.3° |
| O37 | C38 | H62 | 109.9° | 110.4° |
| O41 | C39 | C40 | 113.8° | 110.5° |
| O41 | C39 | H44 | 111.6° | 110.5° |
| C39 | O41 | H46 | 109.5° | 114.0° |
| C39 | C40 | C36 | 102.1° | 104.0° |
| C39 | C40 | O42 | 112.5° | 110.5° |
| C40 | C39 | H44 | 110.1° | 110.6° |
| C39 | C40 | H43 | 109.8° | 110.5° |
| O37 | C36 | C31 | 110.7° | 110.4° |
| O37 | C36 | C40 | 105.4° | 104.8° |
| O37 | C36 | H61 | 108.8° | 110.5° |
| C36 | C31 | C28 | 113.4° | 109.5° |
| C31 | C36 | C40 | 116.1° | 110.4° |
| C36 | C31 | H35 | 108.5° | 109.5° |
| C36 | C31 | H31 | 108.5° | 109.5° |
| C31 | C36 | H61 | 107.9° | 110.3° |
| C31 | C28 | C24 | 110.5° | 109.5° |
| C31 | C28 | H28 | 109.2° | 109.5° |
| C31 | C28 | H33 | 109.3° | 109.5° |
| C28 | C31 | H35 | 108.5° | 109.4° |
| C28 | C31 | H31 | 108.5° | 109.5° |
| C28 | C24 | H2 | 109.5° | 109.5° |
| C28 | C24 | H1 | 109.5° | 109.5° |
| C28 | C24 | H29 | 109.4° | 109.4° |
| C24 | C28 | H28 | 109.2° | 109.4° |
| C24 | C28 | H33 | 109.2° | 109.5° |
| C36 | C40 | O42 | 111.0° | 110.5° |
| C40 | C36 | H61 | 107.8° | 110.3° |
| C36 | C40 | H43 | 109.8° | 110.5° |
| O42 | C40 | H43 | 111.3° | 110.6° |
| C40 | O42 | H45 | 109.5° | 114.0° |
| H2 | C24 | H1 | 109.4° | 109.5° |
| H2 | C24 | H29 | 109.5° | 109.5° |
| H1 | C24 | H29 | 109.5° | 109.5° |
| H28 | C28 | H33 | 109.5° | 109.5° |
| H35 | C31 | H31 | 109.5° | 109.5° |
| H60 | N57 | H59 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N57 | C55 | C50 | N54 | 179.8° | 179.9° |
| N57 | C55 | C50 | N48 | 0.5° | 0.6° |
| N57 | C55 | C50 | C51 | 179.8° | 180.0° |
| N57 | C55 | N54 | C53 | 179.9° | 180.0° |
| C55 | N57 | H60 | H59 | 120.0° | 180.0° |
| C55 | C50 | N48 | C51 | 179.7° | 179.5° |
| C55 | C50 | N48 | C49 | 179.9° | 179.7° |
| C50 | C55 | N54 | C53 | 0.4° | 0.1° |
| C55 | C50 | C51 | N47 | 179.7° | 180.0° |
| C55 | C50 | C51 | N52 | 0.2° | 0.0° |
| C50 | C55 | N57 | H60 | 179.8° | 0.0° |
| C50 | C55 | N57 | H59 | 60.3° | 180.0° |
| N54 | C55 | C50 | N48 | 179.7° | 179.5° |
| N54 | C55 | C50 | C51 | 0.0° | 0.1° |
| C55 | N54 | C53 | N52 | 0.6° | 0.0° |
| C55 | N54 | C53 | H56 | 179.4° | 180.0° |
| N54 | C55 | N57 | H60 | 0.0° | 179.9° |
| N54 | C55 | N57 | H59 | 120.0° | 0.0° |
| C50 | N48 | C49 | N47 | 0.2° | 0.0° |
| N48 | C50 | C51 | N47 | 0.0° | 0.4° |
| N48 | C50 | C51 | N52 | 179.6° | 179.6° |
| C50 | N48 | C49 | H58 | 179.7° | 179.8° |
| C49 | N48 | C50 | C51 | 0.1° | 0.3° |
| N48 | C49 | N47 | H58 | 180.0° | 179.8° |
| N48 | C49 | N47 | C51 | 0.3° | 0.2° |
| N48 | C49 | N47 | C38 | 178.2° | 179.8° |
| C50 | C51 | N47 | C49 | 0.2° | 0.4° |
| C50 | C51 | N47 | N52 | 179.5° | 180.0° |
| C50 | C51 | N52 | C53 | 0.1° | 0.0° |
| C50 | C51 | N47 | C38 | 178.3° | 179.6° |
| N54 | C53 | N52 | C51 | 0.4° | 0.0° |
| N54 | C53 | N52 | H56 | 180.0° | 180.0° |
| C49 | N47 | C51 | C38 | 178.5° | 180.0° |
| C49 | N47 | C51 | N52 | 179.7° | 179.7° |
| C49 | N47 | C38 | C39 | 43.4° | 95.0° |
| C49 | N47 | C38 | O37 | 74.8° | 20.4° |
| C49 | N47 | C38 | H62 | 165.6° | 142.7° |
| N47 | C51 | N52 | C53 | 179.5° | 180.0° |
| C51 | N47 | C38 | C39 | 138.5° | 85.0° |
| C51 | N47 | C38 | O37 | 103.4° | 159.6° |
| C51 | N47 | C38 | H62 | 16.2° | 37.3° |
| C51 | N47 | C49 | H58 | 179.7° | 180.0° |
| N52 | C51 | N47 | C38 | 1.2° | 0.4° |
| C51 | N52 | C53 | H56 | 179.7° | 180.0° |
| N47 | C38 | C39 | O37 | 119.4° | 118.8° |
| N47 | C38 | C39 | H62 | 122.7° | 122.4° |
| N47 | C38 | O37 | H62 | 119.1° | 122.4° |
| N47 | C38 | C39 | O41 | 83.3° | 98.6° |
| N47 | C38 | C39 | C40 | 156.5° | 142.8° |
| N47 | C38 | O37 | C36 | 143.7° | 159.3° |
| N47 | C38 | C39 | H44 | 40.7° | 24.0° |
| C38 | N47 | C49 | H58 | 1.8° | 0.1° |
| C39 | C38 | O37 | H62 | 116.8° | 118.8° |
| C38 | C39 | O41 | C40 | 111.5° | 114.6° |
| C38 | C39 | O41 | H44 | 123.1° | 122.7° |
| C38 | C39 | C40 | H44 | 115.8° | 118.7° |
| C39 | C38 | O37 | C36 | 19.7° | 40.5° |
| C38 | C39 | C40 | C36 | 39.6° | 0.0° |
| C38 | C39 | C40 | O42 | 79.5° | 118.6° |
| C38 | C39 | C40 | H43 | 156.0° | 118.7° |
| C38 | C39 | O41 | H46 | 180.0° | 180.0° |
| O37 | C38 | C39 | O41 | 157.3° | 142.6° |
| O37 | C38 | C39 | C40 | 37.1° | 24.0° |
| C38 | O37 | C36 | C31 | 119.8° | 159.3° |
| C38 | O37 | C36 | C40 | 6.5° | 40.5° |
| C38 | O37 | C36 | H61 | 121.8° | 78.4° |
| O37 | C38 | C39 | H44 | 78.7° | 94.8° |
| O41 | C39 | C40 | H44 | 126.2° | 122.6° |
| O41 | C39 | C40 | C36 | 157.7° | 118.7° |
| O41 | C39 | C40 | O42 | 38.6° | 0.0° |
| O41 | C39 | C38 | H62 | 39.5° | 23.8° |
| O41 | C39 | C40 | H43 | 85.9° | 122.7° |
| C39 | C40 | C36 | O37 | 29.6° | 23.9° |
| C39 | C40 | C36 | C31 | 93.3° | 142.8° |
| C39 | C40 | C36 | O42 | 120.1° | 118.7° |
| C39 | C40 | C36 | H43 | 116.4° | 118.6° |
| C39 | C40 | O42 | H43 | 123.7° | 122.7° |
| C39 | C40 | C36 | H61 | 145.6° | 95.0° |
| C40 | C39 | C38 | H62 | 80.8° | 94.8° |
| C40 | C39 | O41 | H46 | 68.5° | 65.4° |
| C39 | C40 | O42 | H45 | 180.0° | 65.4° |
| O37 | C36 | C31 | C40 | 120.1° | 115.4° |
| O37 | C36 | C31 | H61 | 118.9° | 122.4° |
| O37 | C36 | C31 | C28 | 159.2° | 69.6° |
| O37 | C36 | C40 | H61 | 116.0° | 118.9° |
| O37 | C36 | C40 | O42 | 90.6° | 142.6° |
| O37 | C36 | C31 | H35 | 80.2° | 50.4° |
| O37 | C36 | C31 | H31 | 38.6° | 170.4° |
| C36 | O37 | C38 | H62 | 97.2° | 78.3° |
| O37 | C36 | C40 | H43 | 146.0° | 94.7° |
| C36 | C31 | C28 | H35 | 120.6° | 120.0° |
| C36 | C31 | C28 | H31 | 120.6° | 120.0° |
| C36 | C31 | C28 | C24 | 175.4° | 180.0° |
| C31 | C36 | C40 | H61 | 121.0° | 122.2° |
| C31 | C36 | C40 | O42 | 146.5° | 98.5° |
| C36 | C31 | C28 | H28 | 55.2° | 60.0° |
| C36 | C31 | C28 | H33 | 64.5° | 60.0° |
| C36 | C31 | H35 | H31 | 118.2° | 120.0° |
| C31 | C36 | C40 | H43 | 23.1° | 24.2° |
| C31 | C28 | C24 | H28 | 120.1° | 120.0° |
| C31 | C28 | C24 | H33 | 120.2° | 120.0° |
| C28 | C31 | C36 | C40 | 80.7° | 175.0° |
| C31 | C28 | C24 | H2 | 180.0° | 60.0° |
| C31 | C28 | C24 | H1 | 60.0° | 60.0° |
| C31 | C28 | C24 | H29 | 60.0° | 180.0° |
| C31 | C28 | H28 | H33 | 119.6° | 120.0° |
| C28 | C31 | H35 | H31 | 118.2° | 120.0° |
| C28 | C31 | C36 | H61 | 40.3° | 52.8° |
| C28 | C24 | H2 | H1 | 120.0° | 120.0° |
| C28 | C24 | H2 | H29 | 120.0° | 120.0° |
| C28 | C24 | H1 | H29 | 120.0° | 120.0° |
| C24 | C28 | H28 | H33 | 119.5° | 120.0° |
| C24 | C28 | C31 | H35 | 64.1° | 60.0° |
| C24 | C28 | C31 | H31 | 54.8° | 60.0° |
| C36 | C40 | O42 | H43 | 122.6° | 122.7° |
| C40 | C36 | C31 | H35 | 39.9° | 65.0° |
| C40 | C36 | C31 | H31 | 158.7° | 55.0° |
| C36 | C40 | C39 | H44 | 76.2° | 118.7° |
| C36 | C40 | O42 | H45 | 66.3° | 180.0° |
| O42 | C40 | C36 | H61 | 25.5° | 23.7° |
| O42 | C40 | C39 | H44 | 164.8° | 122.6° |
| H2 | C24 | H1 | H29 | 120.0° | 120.0° |
| H2 | C24 | C28 | H28 | 59.9° | 60.0° |
| H2 | C24 | C28 | H33 | 59.8° | 180.0° |
| H1 | C24 | C28 | H28 | 179.9° | 180.0° |
| H1 | C24 | C28 | H33 | 60.2° | 60.0° |
| H29 | C24 | C28 | H28 | 60.1° | 60.0° |
| H29 | C24 | C28 | H33 | 179.8° | 60.0° |
| H28 | C28 | C31 | H35 | 175.8° | 180.0° |
| H28 | C28 | C31 | H31 | 65.4° | 60.0° |
| H33 | C28 | C31 | H35 | 56.1° | 60.0° |
| H33 | C28 | C31 | H31 | 174.9° | 180.0° |
| H35 | C31 | C36 | H61 | 160.9° | 172.8° |
| H31 | C31 | C36 | H61 | 80.3° | 67.2° |
| H61 | C36 | C40 | H43 | 98.0° | 146.4° |
| H62 | C38 | C39 | H44 | 163.5° | 146.4° |
| H44 | C39 | C40 | H43 | 40.3° | 0.1° |
| H44 | C39 | O41 | H46 | 56.9° | 57.3° |
| H43 | C40 | O42 | H45 | 56.3° | 57.3° |
