N50
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C1 | sing | 1.36Å | 1.39Å | |
| C14 | C12 | sing | 1.51Å | 1.50Å | |
| C14 | O4 | sing | 1.43Å | 1.41Å | |
| C1 | N2 | doub | 1.32Å | 1.37Å | Aromatic |
| C1 | N1 | sing | 1.32Å | 1.36Å | Aromatic |
| N2 | C2 | sing | 1.33Å | 1.37Å | Aromatic |
| C02 | O2 | sing | 1.43Å | 1.43Å | |
| N1 | C5 | doub | 1.33Å | 1.36Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.50Å | |
| C12 | C11 | doub | 1.33Å | 1.34Å | |
| C2 | O2 | sing | 1.35Å | 1.34Å | |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | O3 | sing | 1.43Å | 1.38Å | |
| C5 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C11 | sing | 1.48Å | 1.47Å | |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| O3 | H17 | sing | 0.97Å | 0.95Å | |
| O4 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O1 | C1 | 110.3° | 117.0° |
| O1 | C01 | H1 | 109.5° | 109.4° |
| O1 | C01 | H2 | 109.4° | 109.4° |
| O1 | C01 | H3 | 109.5° | 109.5° |
| O1 | C1 | N2 | 116.1° | 119.1° |
| O1 | C1 | N1 | 115.9° | 119.1° |
| C12 | C14 | O4 | 108.4° | 109.5° |
| C14 | C12 | C13 | 116.6° | 120.0° |
| C14 | C12 | C11 | 122.4° | 120.0° |
| C12 | C14 | H15 | 109.8° | 109.5° |
| C12 | C14 | H16 | 109.8° | 109.5° |
| O4 | C14 | H15 | 109.8° | 109.5° |
| O4 | C14 | H16 | 109.8° | 109.5° |
| C14 | O4 | H18 | 109.5° | 114.0° |
| N2 | C1 | N1 | 128.0° | 121.9° |
| C1 | N2 | C2 | 113.2° | 120.9° |
| C1 | N1 | C5 | 115.8° | 120.7° |
| N2 | C2 | O2 | 119.6° | 120.4° |
| N2 | C2 | C3 | 125.0° | 119.2° |
| C02 | O2 | C2 | 118.1° | 117.0° |
| O2 | C02 | H4 | 109.5° | 109.5° |
| O2 | C02 | H5 | 109.4° | 109.5° |
| O2 | C02 | H6 | 109.5° | 109.5° |
| N1 | C5 | C3 | 122.3° | 119.0° |
| N1 | C5 | C11 | 116.7° | 120.5° |
| C13 | C12 | C11 | 119.3° | 120.0° |
| C12 | C13 | O3 | 104.8° | 109.5° |
| C12 | C13 | H13 | 110.6° | 109.5° |
| C12 | C13 | H14 | 110.6° | 109.4° |
| C12 | C11 | C5 | 127.7° | 120.0° |
| C12 | C11 | H10 | 116.2° | 119.9° |
| O2 | C2 | C3 | 115.4° | 120.4° |
| C2 | C3 | C5 | 115.7° | 118.3° |
| C2 | C3 | C4 | 120.9° | 120.8° |
| O3 | C13 | H13 | 110.6° | 109.5° |
| O3 | C13 | H14 | 110.6° | 109.5° |
| C13 | O3 | H17 | 109.5° | 114.0° |
| C3 | C5 | C11 | 120.9° | 120.5° |
| C5 | C3 | C4 | 123.3° | 120.9° |
| C5 | C11 | H10 | 116.2° | 120.0° |
| C3 | C4 | H7 | 109.5° | 109.5° |
| C3 | C4 | H8 | 109.5° | 109.5° |
| C3 | C4 | H9 | 109.5° | 109.5° |
| H1 | C01 | H2 | 109.5° | 109.4° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C02 | H5 | 109.5° | 109.5° |
| H4 | C02 | H6 | 109.4° | 109.5° |
| H5 | C02 | H6 | 109.5° | 109.4° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H7 | C4 | H9 | 109.4° | 109.4° |
| H8 | C4 | H9 | 109.5° | 109.5° |
| H13 | C13 | H14 | 109.5° | 109.4° |
| H15 | C14 | H16 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O1 | C1 | N2 | 179.5° | 0.1° |
| C01 | O1 | C1 | N1 | 0.8° | 180.0° |
| O1 | C01 | H1 | H2 | 120.0° | 119.9° |
| O1 | C01 | H1 | H3 | 120.0° | 120.0° |
| O1 | C01 | H2 | H3 | 120.0° | 120.0° |
| O1 | C1 | N2 | N1 | 178.5° | 180.0° |
| O1 | C1 | N2 | C2 | 179.1° | 180.0° |
| O1 | C1 | N1 | C5 | 179.0° | 180.0° |
| C1 | O1 | C01 | H1 | 180.0° | 60.1° |
| C1 | O1 | C01 | H2 | 60.0° | 180.0° |
| C1 | O1 | C01 | H3 | 60.0° | 60.0° |
| C12 | C14 | O4 | H15 | 119.8° | 120.0° |
| C12 | C14 | O4 | H16 | 119.8° | 120.0° |
| C14 | C12 | C13 | C11 | 165.5° | 180.0° |
| C14 | C12 | C13 | O3 | 55.3° | 81.1° |
| C14 | C12 | C11 | C5 | 44.9° | 170.4° |
| C14 | C12 | C11 | H10 | 135.1° | 9.6° |
| C14 | C12 | C13 | H13 | 174.5° | 39.0° |
| C14 | C12 | C13 | H14 | 64.0° | 158.9° |
| C12 | C14 | H15 | H16 | 120.5° | 120.0° |
| C12 | C14 | O4 | H18 | 180.0° | 180.0° |
| O4 | C14 | C12 | C13 | 126.8° | 180.0° |
| O4 | C14 | C12 | C11 | 38.2° | 0.0° |
| O4 | C14 | H15 | H16 | 120.5° | 120.0° |
| N2 | C1 | N1 | C5 | 0.5° | 0.0° |
| C1 | N2 | C2 | O2 | 178.2° | 179.9° |
| C1 | N2 | C2 | C3 | 0.2° | 0.0° |
| N1 | C1 | N2 | C2 | 0.5° | 0.0° |
| C1 | N1 | C5 | C3 | 0.1° | 0.1° |
| C1 | N1 | C5 | C11 | 178.8° | 180.0° |
| N2 | C2 | O2 | C02 | 8.8° | 0.0° |
| N2 | C2 | O2 | C3 | 178.2° | 180.0° |
| N2 | C2 | C3 | C5 | 0.2° | 0.1° |
| N2 | C2 | C3 | C4 | 179.7° | 180.0° |
| C02 | O2 | C2 | C3 | 173.0° | 180.0° |
| O2 | C02 | H4 | H5 | 120.0° | 120.0° |
| O2 | C02 | H4 | H6 | 120.0° | 120.0° |
| O2 | C02 | H5 | H6 | 120.0° | 120.0° |
| N1 | C5 | C11 | C12 | 49.1° | 7.0° |
| N1 | C5 | C3 | C2 | 0.2° | 0.1° |
| N1 | C5 | C3 | C11 | 178.7° | 180.0° |
| N1 | C5 | C3 | C4 | 179.7° | 180.0° |
| N1 | C5 | C11 | H10 | 130.9° | 173.0° |
| C12 | C13 | O3 | H13 | 119.3° | 120.1° |
| C12 | C13 | O3 | H14 | 119.3° | 120.0° |
| C13 | C12 | C11 | C5 | 150.5° | 9.6° |
| C13 | C12 | C11 | H10 | 29.5° | 170.4° |
| C12 | C13 | H13 | H14 | 122.2° | 119.9° |
| C13 | C12 | C14 | H15 | 6.9° | 60.0° |
| C13 | C12 | C14 | H16 | 113.3° | 60.0° |
| C12 | C13 | O3 | H17 | 180.0° | 174.8° |
| C11 | C12 | C13 | O3 | 110.2° | 98.9° |
| C12 | C11 | C5 | C3 | 132.2° | 173.1° |
| C12 | C11 | C5 | H10 | 180.0° | 180.0° |
| C11 | C12 | C13 | H13 | 9.0° | 141.0° |
| C11 | C12 | C13 | H14 | 130.5° | 21.1° |
| C11 | C12 | C14 | H15 | 158.0° | 120.0° |
| C11 | C12 | C14 | H16 | 81.7° | 120.0° |
| O2 | C2 | C3 | C5 | 177.9° | 179.9° |
| O2 | C2 | C3 | C4 | 1.6° | 0.0° |
| C2 | O2 | C02 | H4 | 180.0° | 180.0° |
| C2 | O2 | C02 | H5 | 60.0° | 59.9° |
| C2 | O2 | C02 | H6 | 60.0° | 60.0° |
| C2 | C3 | C5 | C4 | 179.5° | 179.9° |
| C2 | C3 | C5 | C11 | 178.4° | 180.0° |
| C2 | C3 | C4 | H7 | 90.2° | 90.0° |
| C2 | C3 | C4 | H8 | 149.8° | 150.0° |
| C2 | C3 | C4 | H9 | 29.8° | 30.0° |
| O3 | C13 | H13 | H14 | 122.1° | 120.0° |
| C5 | C3 | C4 | H7 | 90.3° | 89.9° |
| C5 | C3 | C4 | H8 | 29.7° | 30.1° |
| C5 | C3 | C4 | H9 | 149.7° | 150.1° |
| C3 | C5 | C11 | H10 | 47.8° | 6.9° |
| C11 | C5 | C3 | C4 | 1.1° | 0.0° |
| C3 | C4 | H7 | H8 | 120.0° | 120.0° |
| C3 | C4 | H7 | H9 | 120.0° | 120.0° |
| C3 | C4 | H8 | H9 | 120.0° | 120.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C02 | H5 | H6 | 120.0° | 120.0° |
| H7 | C4 | H8 | H9 | 120.0° | 120.0° |
| H13 | C13 | O3 | H17 | 60.7° | 65.1° |
| H14 | C13 | O3 | H17 | 60.8° | 54.8° |
| H15 | C14 | O4 | H18 | 60.2° | 59.9° |
| H16 | C14 | O4 | H18 | 60.1° | 60.0° |
