QVR
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 | 1.33Å | Aromatic |
| C49 | N47 | sing | 1.36Å | 1.37Å | Aromatic |
| C51 | N47 | sing | 1.37Å | 1.38Å | Aromatic |
| C51 | N52 | doub | 1.33Å | 1.34Å | Aromatic |
| C53 | N52 | sing | 1.32Å | 1.34Å | Aromatic |
| N47 | C38 | sing | 1.47Å | 1.46Å | |
| C38 | C39 | sing | 1.54Å | 1.53Å | |
| C38 | O37 | sing | 1.44Å | 1.42Å | |
| C24 | C28 | sing | 1.51Å | 1.50Å | |
| C39 | O41 | sing | 1.43Å | 1.42Å | |
| C39 | C40 | sing | 1.55Å | 1.53Å | |
| C31 | C28 | doub | 1.31Å | 1.32Å | |
| C31 | C36 | sing | 1.51Å | 1.49Å | |
| O37 | C36 | sing | 1.44Å | 1.44Å | |
| C36 | C40 | sing | 1.55Å | 1.53Å | |
| C40 | O42 | sing | 1.43Å | 1.42Å | |
| C24 | H1 | sing | 1.09Å | 1.10Å | |
| C24 | H30 | sing | 1.09Å | 1.10Å | |
| C24 | H29 | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| 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 | H59 | sing | 0.97Å | 1.00Å | |
| N57 | H60 | 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 | 123.9° | 120.7° |
| N57 | C55 | N54 | 118.5° | 120.8° |
| C55 | N57 | H59 | 109.5° | 120.0° |
| C55 | N57 | H60 | 109.5° | 120.0° |
| C50 | C55 | N54 | 117.6° | 118.5° |
| C55 | C50 | N48 | 132.4° | 134.7° |
| C55 | C50 | C51 | 116.8° | 118.2° |
| C55 | N54 | C53 | 118.8° | 121.2° |
| C50 | N48 | C49 | 103.7° | 109.5° |
| N48 | C50 | C51 | 110.8° | 107.1° |
| N48 | C49 | N47 | 114.0° | 109.9° |
| N48 | C49 | H58 | 123.0° | 125.1° |
| C50 | C51 | N47 | 105.7° | 106.0° |
| C50 | C51 | N52 | 126.9° | 119.0° |
| N54 | C53 | N52 | 128.9° | 122.4° |
| N54 | C53 | H56 | 115.6° | 118.8° |
| C49 | N47 | C51 | 105.8° | 107.5° |
| C49 | N47 | C38 | 127.3° | 126.3° |
| N47 | C49 | H58 | 123.0° | 125.0° |
| N47 | C51 | N52 | 127.4° | 135.0° |
| C51 | N47 | C38 | 126.9° | 126.2° |
| C51 | N52 | C53 | 111.0° | 120.7° |
| N52 | C53 | H56 | 115.5° | 118.8° |
| N47 | C38 | C39 | 114.9° | 110.4° |
| N47 | C38 | O37 | 108.6° | 110.4° |
| N47 | C38 | H62 | 109.2° | 110.5° |
| C39 | C38 | O37 | 106.0° | 104.8° |
| C38 | C39 | O41 | 111.7° | 110.5° |
| C38 | C39 | C40 | 99.9° | 104.1° |
| C39 | C38 | H62 | 108.3° | 110.4° |
| C38 | C39 | H44 | 110.2° | 110.5° |
| C38 | O37 | C36 | 109.8° | 105.3° |
| O37 | C38 | H62 | 109.8° | 110.3° |
| C24 | C28 | C31 | 124.7° | 120.0° |
| C28 | C24 | H1 | 109.5° | 109.5° |
| C28 | C24 | H30 | 109.4° | 109.5° |
| C28 | C24 | H29 | 109.5° | 109.5° |
| C24 | C28 | H28 | 117.6° | 120.0° |
| O41 | C39 | C40 | 112.6° | 110.5° |
| O41 | C39 | H44 | 111.7° | 110.5° |
| C39 | O41 | H46 | 109.5° | 114.0° |
| C39 | C40 | C36 | 101.4° | 104.1° |
| C39 | C40 | O42 | 112.1° | 110.5° |
| C40 | C39 | H44 | 110.1° | 110.6° |
| C39 | C40 | H43 | 109.9° | 110.5° |
| C28 | C31 | C36 | 119.3° | 120.0° |
| C31 | C28 | H28 | 117.6° | 120.0° |
| C28 | C31 | H31 | 120.3° | 120.0° |
| C31 | C36 | O37 | 109.8° | 110.4° |
| C31 | C36 | C40 | 113.8° | 110.4° |
| C36 | C31 | H31 | 120.3° | 120.0° |
| C31 | C36 | H61 | 109.3° | 110.4° |
| O37 | C36 | C40 | 105.2° | 104.8° |
| O37 | C36 | H61 | 110.0° | 110.4° |
| C36 | C40 | O42 | 111.6° | 110.5° |
| C40 | C36 | H61 | 108.8° | 110.4° |
| C36 | C40 | H43 | 109.9° | 110.5° |
| O42 | C40 | H43 | 111.4° | 110.5° |
| C40 | O42 | H45 | 109.5° | 114.1° |
| H1 | C24 | H30 | 109.5° | 109.4° |
| H1 | C24 | H29 | 109.4° | 109.4° |
| H30 | C24 | H29 | 109.5° | 109.5° |
| H59 | N57 | H60 | 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° | 180.0° |
| N57 | C55 | C50 | N48 | 0.8° | 0.5° |
| N57 | C55 | C50 | C51 | 179.8° | 180.0° |
| N57 | C55 | N54 | C53 | 179.9° | 180.0° |
| C55 | N57 | H59 | H60 | 120.0° | 180.0° |
| C55 | C50 | N48 | C51 | 179.0° | 179.6° |
| C55 | C50 | N48 | C49 | 179.0° | 179.8° |
| C50 | C55 | N54 | C53 | 0.1° | 0.1° |
| C55 | C50 | C51 | N47 | 179.2° | 180.0° |
| C55 | C50 | C51 | N52 | 0.2° | 0.0° |
| C50 | C55 | N57 | H59 | 179.8° | 0.0° |
| C50 | C55 | N57 | H60 | 59.7° | 179.9° |
| N54 | C55 | C50 | N48 | 178.9° | 179.5° |
| N54 | C55 | C50 | C51 | 0.1° | 0.0° |
| C55 | N54 | C53 | N52 | 0.1° | 0.1° |
| C55 | N54 | C53 | H56 | 179.9° | 180.0° |
| N54 | C55 | N57 | H59 | 0.0° | 180.0° |
| N54 | C55 | N57 | H60 | 120.0° | 0.0° |
| C50 | N48 | C49 | N47 | 0.1° | 0.0° |
| N48 | C50 | C51 | N47 | 0.0° | 0.4° |
| N48 | C50 | C51 | N52 | 179.4° | 179.7° |
| C50 | N48 | C49 | H58 | 179.9° | 179.8° |
| C49 | N48 | C50 | C51 | 0.1° | 0.2° |
| N48 | C49 | N47 | H58 | 180.0° | 179.7° |
| N48 | C49 | N47 | C51 | 0.1° | 0.3° |
| N48 | C49 | N47 | C38 | 179.6° | 179.8° |
| C50 | C51 | N47 | C49 | 0.0° | 0.4° |
| C50 | C51 | N47 | N52 | 179.3° | 180.0° |
| C50 | C51 | N52 | C53 | 0.4° | 0.0° |
| C50 | C51 | N47 | C38 | 179.6° | 179.6° |
| N54 | C53 | N52 | C51 | 0.3° | 0.0° |
| N54 | C53 | N52 | H56 | 180.0° | 179.9° |
| C49 | N47 | C51 | C38 | 179.6° | 180.0° |
| C49 | N47 | C51 | N52 | 179.3° | 179.6° |
| C49 | N47 | C38 | C39 | 49.1° | 95.0° |
| C49 | N47 | C38 | O37 | 69.3° | 20.4° |
| C49 | N47 | C38 | H62 | 171.0° | 142.7° |
| N47 | C51 | N52 | C53 | 178.9° | 179.9° |
| C51 | N47 | C38 | C39 | 131.4° | 85.0° |
| C51 | N47 | C38 | O37 | 110.1° | 159.6° |
| C51 | N47 | C38 | H62 | 9.5° | 37.4° |
| C51 | N47 | C49 | H58 | 179.9° | 180.0° |
| N52 | C51 | N47 | C38 | 0.2° | 0.3° |
| C51 | N52 | C53 | H56 | 179.7° | 180.0° |
| N47 | C38 | C39 | O37 | 119.9° | 118.9° |
| N47 | C38 | C39 | H62 | 122.3° | 122.4° |
| N47 | C38 | O37 | H62 | 119.3° | 122.4° |
| N47 | C38 | C39 | O41 | 84.4° | 98.6° |
| N47 | C38 | C39 | C40 | 156.2° | 142.8° |
| N47 | C38 | O37 | C36 | 141.1° | 159.3° |
| N47 | C38 | C39 | H44 | 40.4° | 24.0° |
| C38 | N47 | C49 | H58 | 0.4° | 0.0° |
| C39 | C38 | O37 | H62 | 116.8° | 118.8° |
| C38 | C39 | O41 | C40 | 111.5° | 114.7° |
| C38 | C39 | O41 | H44 | 123.9° | 122.6° |
| C38 | C39 | C40 | H44 | 115.9° | 118.7° |
| C39 | C38 | O37 | C36 | 17.1° | 40.5° |
| C38 | C39 | C40 | C36 | 40.6° | 0.0° |
| C38 | C39 | C40 | O42 | 78.6° | 118.7° |
| C38 | C39 | C40 | H43 | 156.8° | 118.6° |
| C38 | C39 | O41 | H46 | 180.0° | 180.0° |
| O37 | C38 | C39 | O41 | 155.7° | 142.6° |
| O37 | C38 | C39 | C40 | 36.3° | 23.9° |
| C38 | O37 | C36 | C31 | 113.2° | 159.3° |
| C38 | O37 | C36 | C40 | 9.7° | 40.5° |
| C38 | O37 | C36 | H61 | 126.6° | 78.3° |
| O37 | C38 | C39 | H44 | 79.5° | 94.8° |
| C24 | C28 | C31 | H28 | 180.0° | 180.0° |
| C24 | C28 | C31 | C36 | 179.8° | 180.0° |
| C28 | C24 | H1 | H30 | 120.0° | 120.0° |
| C28 | C24 | H1 | H29 | 120.0° | 120.0° |
| C28 | C24 | H30 | H29 | 120.0° | 120.0° |
| C24 | C28 | C31 | H31 | 0.2° | 0.0° |
| O41 | C39 | C40 | H44 | 125.4° | 122.6° |
| O41 | C39 | C40 | C36 | 159.2° | 118.7° |
| O41 | C39 | C40 | O42 | 40.0° | 0.0° |
| O41 | C39 | C38 | H62 | 37.9° | 23.8° |
| O41 | C39 | C40 | H43 | 84.5° | 122.7° |
| C39 | C40 | C36 | C31 | 88.1° | 142.8° |
| C39 | C40 | C36 | O37 | 32.1° | 24.0° |
| C39 | C40 | C36 | O42 | 119.6° | 118.7° |
| C39 | C40 | C36 | H43 | 116.3° | 118.7° |
| C39 | C40 | O42 | H43 | 123.7° | 122.7° |
| C39 | C40 | C36 | H61 | 149.8° | 94.9° |
| C40 | C39 | C38 | H62 | 81.4° | 94.8° |
| C40 | C39 | O41 | H46 | 68.5° | 65.4° |
| C39 | C40 | O42 | H45 | 180.0° | 176.1° |
| C28 | C31 | C36 | H31 | 180.0° | 180.0° |
| C28 | C31 | C36 | O37 | 124.7° | 9.6° |
| C28 | C31 | C36 | C40 | 117.7° | 125.0° |
| C31 | C28 | C24 | H1 | 180.0° | 60.0° |
| C31 | C28 | C24 | H30 | 60.0° | 180.0° |
| C31 | C28 | C24 | H29 | 60.0° | 60.0° |
| C28 | C31 | C36 | H61 | 4.1° | 112.7° |
| C31 | C36 | O37 | C40 | 122.8° | 118.8° |
| C31 | C36 | O37 | H61 | 120.2° | 122.3° |
| C31 | C36 | C40 | H61 | 122.1° | 122.3° |
| C31 | C36 | C40 | O42 | 152.3° | 98.5° |
| C36 | C31 | C28 | H28 | 0.2° | 0.0° |
| C31 | C36 | C40 | H43 | 28.2° | 24.2° |
| O37 | C36 | C40 | H61 | 117.7° | 118.9° |
| O37 | C36 | C40 | O42 | 87.5° | 142.6° |
| O37 | C36 | C31 | H31 | 55.3° | 170.4° |
| C36 | O37 | C38 | H62 | 99.7° | 78.3° |
| O37 | C36 | C40 | H43 | 148.4° | 94.7° |
| C36 | C40 | O42 | H43 | 123.3° | 122.7° |
| C40 | C36 | C31 | H31 | 62.3° | 55.0° |
| C36 | C40 | C39 | H44 | 75.3° | 118.7° |
| C36 | C40 | O42 | H45 | 67.0° | 61.4° |
| O42 | C40 | C36 | H61 | 30.3° | 23.7° |
| O42 | C40 | C39 | H44 | 165.5° | 122.6° |
| H1 | C24 | H30 | H29 | 120.0° | 120.0° |
| H1 | C24 | C28 | H28 | 0.0° | 120.0° |
| H30 | C24 | C28 | H28 | 120.0° | 0.0° |
| H29 | C24 | C28 | H28 | 120.0° | 120.1° |
| H28 | C28 | C31 | H31 | 179.8° | 179.9° |
| H31 | C31 | C36 | H61 | 175.9° | 67.3° |
| H61 | C36 | C40 | H43 | 93.9° | 146.4° |
| H62 | C38 | C39 | H44 | 162.7° | 146.4° |
| H44 | C39 | C40 | H43 | 40.9° | 0.1° |
| H44 | C39 | O41 | H46 | 56.1° | 57.3° |
| H43 | C40 | O42 | H45 | 56.3° | 61.3° |
