4DY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C40 | C38 | sing | 1.53Å | 1.53Å | |
| C30 | C33 | sing | 1.53Å | 1.53Å | |
| C30 | C27 | sing | 1.53Å | 1.53Å | |
| C37 | C38 | sing | 1.51Å | 1.53Å | |
| C37 | C36 | doub | 1.31Å | 1.53Å | |
| C33 | C36 | sing | 1.51Å | 1.53Å | |
| C38 | C44 | sing | 1.53Å | 1.53Å | |
| C24 | C27 | sing | 1.53Å | 1.53Å | |
| C24 | C22 | sing | 1.51Å | 1.53Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| N21 | C22 | sing | 1.35Å | 1.34Å | |
| N21 | C17 | sing | 1.47Å | 1.47Å | |
| C22 | O23 | doub | 1.21Å | 1.23Å | |
| O10 | C4 | sing | 1.36Å | 1.36Å | |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C17 | sing | 1.51Å | 1.39Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | O12 | sing | 1.36Å | 1.36Å | |
| O12 | C13 | sing | 1.43Å | 1.43Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C40 | H40 | sing | 1.09Å | 1.10Å | |
| C40 | H6T | sing | 1.09Å | 1.10Å | |
| C40 | H6S | sing | 1.09Å | 1.10Å | |
| C38 | H38 | sing | 1.09Å | 1.10Å | |
| C44 | H6U | sing | 1.09Å | 1.10Å | |
| C44 | H6V | sing | 1.09Å | 1.10Å | |
| C44 | H44 | sing | 1.09Å | 1.10Å | |
| C37 | H37 | sing | 1.08Å | 1.08Å | |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C33 | H33 | sing | 1.09Å | 1.10Å | |
| C33 | H6R | sing | 1.09Å | 1.10Å | |
| C30 | H6Q | sing | 1.09Å | 1.10Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H6P | sing | 1.09Å | 1.10Å | |
| C24 | H6O | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| N21 | H21 | sing | 0.97Å | 1.00Å | |
| C17 | H6N | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| O10 | H10 | sing | 0.97Å | 0.95Å | |
| C13 | H6M | sing | 1.09Å | 1.10Å | |
| C13 | H6L | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C40 | C38 | C37 | 109.6° | 109.5° |
| C40 | C38 | C44 | 109.5° | 109.5° |
| C38 | C40 | H40 | 109.5° | 109.4° |
| C38 | C40 | H6T | 109.5° | 109.5° |
| C38 | C40 | H6S | 109.5° | 109.5° |
| C40 | C38 | H38 | 109.4° | 109.4° |
| C33 | C30 | C27 | 109.5° | 109.5° |
| C30 | C33 | C36 | 109.6° | 109.5° |
| C30 | C33 | H33 | 109.4° | 109.5° |
| C30 | C33 | H6R | 109.4° | 109.4° |
| C33 | C30 | H6Q | 109.5° | 109.5° |
| C33 | C30 | H30 | 109.5° | 109.4° |
| C30 | C27 | C24 | 109.4° | 109.5° |
| C27 | C30 | H6Q | 109.5° | 109.5° |
| C27 | C30 | H30 | 109.5° | 109.5° |
| C30 | C27 | H27 | 109.5° | 109.5° |
| C30 | C27 | H6P | 109.5° | 109.5° |
| C38 | C37 | C36 | 120.0° | 120.0° |
| C37 | C38 | C44 | 109.5° | 109.5° |
| C37 | C38 | H38 | 109.4° | 109.5° |
| C38 | C37 | H37 | 120.0° | 120.0° |
| C37 | C36 | C33 | 120.1° | 120.0° |
| C36 | C37 | H37 | 120.0° | 120.0° |
| C37 | C36 | H36 | 119.9° | 120.1° |
| C33 | C36 | H36 | 119.9° | 120.0° |
| C36 | C33 | H33 | 109.4° | 109.5° |
| C36 | C33 | H6R | 109.4° | 109.5° |
| C44 | C38 | H38 | 109.4° | 109.5° |
| C38 | C44 | H6U | 109.5° | 109.4° |
| C38 | C44 | H6V | 109.5° | 109.5° |
| C38 | C44 | H44 | 109.5° | 109.5° |
| C27 | C24 | C22 | 109.5° | 109.5° |
| C24 | C27 | H27 | 109.5° | 109.4° |
| C24 | C27 | H6P | 109.5° | 109.4° |
| C27 | C24 | H6O | 109.4° | 109.5° |
| C27 | C24 | H24 | 109.4° | 109.4° |
| C24 | C22 | N21 | 115.1° | 120.0° |
| C24 | C22 | O23 | 121.1° | 120.0° |
| C22 | C24 | H6O | 109.5° | 109.5° |
| C22 | C24 | H24 | 109.5° | 109.5° |
| C6 | C5 | C4 | 119.5° | 120.0° |
| C5 | C6 | C1 | 120.2° | 120.1° |
| C6 | C5 | H5 | 120.3° | 120.0° |
| C5 | C6 | H6 | 119.9° | 119.9° |
| C5 | C4 | O10 | 122.5° | 120.1° |
| C5 | C4 | C3 | 120.2° | 119.9° |
| C4 | C5 | H5 | 120.2° | 120.1° |
| C6 | C1 | C17 | 119.9° | 119.9° |
| C6 | C1 | C2 | 120.2° | 120.2° |
| C1 | C6 | H6 | 119.9° | 120.0° |
| C22 | N21 | C17 | 122.2° | 120.0° |
| N21 | C22 | O23 | 123.8° | 120.0° |
| C22 | N21 | H21 | 118.9° | 120.0° |
| N21 | C17 | C1 | 109.6° | 109.5° |
| C17 | N21 | H21 | 118.9° | 120.0° |
| N21 | C17 | H6N | 109.4° | 109.5° |
| N21 | C17 | H17 | 109.4° | 109.4° |
| O10 | C4 | C3 | 117.2° | 120.0° |
| C4 | O10 | H10 | 109.5° | 114.0° |
| C4 | C3 | C2 | 120.4° | 119.8° |
| C4 | C3 | O12 | 117.0° | 120.1° |
| C17 | C1 | C2 | 119.9° | 119.9° |
| C1 | C17 | H6N | 109.4° | 109.4° |
| C1 | C17 | H17 | 109.4° | 109.5° |
| C1 | C2 | C3 | 119.4° | 120.0° |
| C1 | C2 | H2 | 120.3° | 120.0° |
| C2 | C3 | O12 | 122.6° | 120.1° |
| C3 | C2 | H2 | 120.3° | 120.0° |
| C3 | O12 | C13 | 109.7° | 117.0° |
| O12 | C13 | H6M | 109.5° | 109.4° |
| O12 | C13 | H6L | 109.5° | 109.5° |
| O12 | C13 | H13 | 109.5° | 109.5° |
| H40 | C40 | H6T | 109.5° | 109.5° |
| H40 | C40 | H6S | 109.4° | 109.4° |
| H6T | C40 | H6S | 109.5° | 109.5° |
| H6U | C44 | H6V | 109.5° | 109.5° |
| H6U | C44 | H44 | 109.5° | 109.5° |
| H6V | C44 | H44 | 109.5° | 109.5° |
| H33 | C33 | H6R | 109.5° | 109.5° |
| H6Q | C30 | H30 | 109.4° | 109.4° |
| H27 | C27 | H6P | 109.5° | 109.5° |
| H6O | C24 | H24 | 109.5° | 109.4° |
| H6N | C17 | H17 | 109.5° | 109.5° |
| H6M | C13 | H6L | 109.5° | 109.5° |
| H6M | C13 | H13 | 109.5° | 109.5° |
| H6L | C13 | H13 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C40 | C38 | C37 | C44 | 120.1° | 120.0° |
| C40 | C38 | C37 | H38 | 120.0° | 120.0° |
| C40 | C38 | C37 | C36 | 165.9° | 120.0° |
| C40 | C38 | C44 | H38 | 119.9° | 120.0° |
| C38 | C40 | H40 | H6T | 120.0° | 120.0° |
| C38 | C40 | H40 | H6S | 120.0° | 119.9° |
| C38 | C40 | H6T | H6S | 120.0° | 120.0° |
| C40 | C38 | C44 | H6U | 180.0° | 60.0° |
| C40 | C38 | C44 | H6V | 60.0° | 180.0° |
| C40 | C38 | C44 | H44 | 60.0° | 60.0° |
| C40 | C38 | C37 | H37 | 14.2° | 60.0° |
| C33 | C30 | C27 | H6Q | 120.0° | 120.1° |
| C33 | C30 | C27 | H30 | 120.0° | 119.9° |
| C30 | C33 | C36 | C37 | 133.2° | 124.9° |
| C30 | C33 | C36 | H33 | 120.0° | 120.1° |
| C30 | C33 | C36 | H6R | 120.0° | 120.0° |
| C33 | C30 | C27 | C24 | 163.5° | 180.0° |
| C30 | C33 | C36 | H36 | 46.8° | 55.0° |
| C30 | C33 | H33 | H6R | 119.9° | 120.0° |
| C33 | C30 | H6Q | H30 | 120.0° | 120.0° |
| C33 | C30 | C27 | H27 | 43.5° | 60.0° |
| C33 | C30 | C27 | H6P | 76.5° | 60.1° |
| C27 | C30 | C33 | C36 | 100.8° | 180.0° |
| C30 | C27 | C24 | H27 | 120.0° | 120.0° |
| C30 | C27 | C24 | H6P | 120.0° | 119.9° |
| C30 | C27 | C24 | C22 | 163.6° | 180.0° |
| C27 | C30 | C33 | H33 | 19.2° | 59.9° |
| C27 | C30 | C33 | H6R | 139.2° | 60.1° |
| C27 | C30 | H6Q | H30 | 120.0° | 120.0° |
| C30 | C27 | H27 | H6P | 120.0° | 120.0° |
| C30 | C27 | C24 | H6O | 43.6° | 59.9° |
| C30 | C27 | C24 | H24 | 76.4° | 60.0° |
| C38 | C37 | C36 | H37 | 180.0° | 180.0° |
| C38 | C37 | C36 | C33 | 178.8° | 180.0° |
| C37 | C38 | C44 | H38 | 119.9° | 120.0° |
| C37 | C38 | C40 | H40 | 180.0° | 60.0° |
| C37 | C38 | C40 | H6T | 60.0° | 180.0° |
| C37 | C38 | C40 | H6S | 60.0° | 59.9° |
| C37 | C38 | C44 | H6U | 59.8° | 60.0° |
| C37 | C38 | C44 | H6V | 60.2° | 60.0° |
| C37 | C38 | C44 | H44 | 179.8° | 180.0° |
| C38 | C37 | C36 | H36 | 1.2° | 0.0° |
| C37 | C36 | C33 | H36 | 180.0° | 180.0° |
| C36 | C37 | C38 | C44 | 74.0° | 120.0° |
| C36 | C37 | C38 | H38 | 45.9° | 0.1° |
| C37 | C36 | C33 | H33 | 106.7° | 115.0° |
| C37 | C36 | C33 | H6R | 13.2° | 5.0° |
| C33 | C36 | C37 | H37 | 1.2° | 0.0° |
| C36 | C33 | H33 | H6R | 119.9° | 120.0° |
| C36 | C33 | C30 | H6Q | 19.2° | 60.0° |
| C36 | C33 | C30 | H30 | 139.2° | 60.0° |
| C44 | C38 | C40 | H40 | 59.9° | 60.0° |
| C44 | C38 | C40 | H6T | 60.1° | 60.0° |
| C44 | C38 | C40 | H6S | 179.9° | 180.0° |
| C38 | C44 | H6U | H6V | 120.0° | 120.0° |
| C38 | C44 | H6U | H44 | 120.0° | 120.0° |
| C38 | C44 | H6V | H44 | 120.0° | 120.0° |
| C44 | C38 | C37 | H37 | 106.0° | 60.0° |
| C27 | C24 | C22 | H6O | 120.0° | 120.0° |
| C27 | C24 | C22 | H24 | 120.0° | 120.0° |
| C27 | C24 | C22 | N21 | 157.1° | 180.0° |
| C27 | C24 | C22 | O23 | 22.9° | 0.0° |
| C24 | C27 | C30 | H6Q | 76.5° | 59.9° |
| C24 | C27 | C30 | H30 | 43.5° | 60.0° |
| C24 | C27 | H27 | H6P | 120.0° | 120.0° |
| C27 | C24 | H6O | H24 | 120.0° | 119.9° |
| C24 | C22 | N21 | O23 | 180.0° | 179.9° |
| C24 | C22 | N21 | C17 | 177.9° | 180.0° |
| C22 | C24 | C27 | H27 | 76.4° | 60.0° |
| C22 | C24 | C27 | H6P | 43.6° | 60.0° |
| C22 | C24 | H6O | H24 | 120.0° | 120.0° |
| C24 | C22 | N21 | H21 | 2.1° | 0.0° |
| C6 | C5 | C4 | H5 | 180.0° | 179.5° |
| C5 | C6 | C1 | H6 | 180.0° | 179.5° |
| C6 | C5 | C4 | O10 | 179.8° | 179.7° |
| C6 | C5 | C4 | C3 | 0.0° | 0.2° |
| C5 | C6 | C1 | C17 | 179.9° | 179.7° |
| C5 | C6 | C1 | C2 | 0.1° | 0.5° |
| C4 | C5 | C6 | C1 | 0.0° | 0.5° |
| C5 | C4 | O10 | C3 | 179.9° | 180.0° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C5 | C4 | C3 | O12 | 179.6° | 179.9° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C4 | O10 | H10 | 180.0° | 90.0° |
| C6 | C1 | C17 | N21 | 62.0° | 89.7° |
| C6 | C1 | C17 | C2 | 179.8° | 179.7° |
| C6 | C1 | C2 | C3 | 0.1° | 0.3° |
| C6 | C1 | C2 | H2 | 179.9° | 179.7° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| C6 | C1 | C17 | H6N | 178.0° | 30.2° |
| C6 | C1 | C17 | H17 | 58.0° | 150.3° |
| C22 | N21 | C17 | H21 | 180.0° | 180.0° |
| C22 | N21 | C17 | C1 | 145.6° | 180.0° |
| N21 | C22 | C24 | H6O | 82.9° | 60.0° |
| N21 | C22 | C24 | H24 | 37.1° | 60.0° |
| C22 | N21 | C17 | H6N | 25.6° | 60.0° |
| C22 | N21 | C17 | H17 | 94.4° | 60.0° |
| C17 | N21 | C22 | O23 | 2.1° | 0.0° |
| N21 | C17 | C1 | H6N | 120.0° | 120.0° |
| N21 | C17 | C1 | H17 | 120.0° | 120.0° |
| N21 | C17 | C1 | C2 | 117.8° | 90.0° |
| N21 | C17 | H6N | H17 | 119.9° | 120.0° |
| O23 | C22 | C24 | H6O | 97.1° | 120.0° |
| O23 | C22 | C24 | H24 | 142.9° | 120.0° |
| O23 | C22 | N21 | H21 | 177.9° | 180.0° |
| O10 | C4 | C3 | C2 | 179.8° | 179.9° |
| O10 | C4 | C3 | O12 | 0.5° | 0.1° |
| O10 | C4 | C5 | H5 | 0.2° | 0.2° |
| C4 | C3 | C2 | C1 | 0.0° | 0.1° |
| C4 | C3 | C2 | O12 | 179.7° | 179.9° |
| C4 | C3 | O12 | C13 | 95.3° | 180.0° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | H5 | 180.0° | 179.8° |
| C3 | C4 | O10 | H10 | 0.1° | 90.0° |
| C17 | C1 | C2 | C3 | 179.8° | 180.0° |
| C17 | C1 | C2 | H2 | 0.2° | 0.0° |
| C1 | C17 | N21 | H21 | 34.4° | 0.0° |
| C1 | C17 | H6N | H17 | 119.9° | 120.0° |
| C17 | C1 | C6 | H6 | 0.2° | 0.2° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | O12 | 179.7° | 180.0° |
| C2 | C1 | C17 | H6N | 2.2° | 150.0° |
| C2 | C1 | C17 | H17 | 122.2° | 30.0° |
| C2 | C1 | C6 | H6 | 179.9° | 179.9° |
| C2 | C3 | O12 | C13 | 85.0° | 0.1° |
| O12 | C3 | C2 | H2 | 0.3° | 0.1° |
| C3 | O12 | C13 | H6M | 180.0° | 60.1° |
| C3 | O12 | C13 | H6L | 60.0° | 60.0° |
| C3 | O12 | C13 | H13 | 60.0° | 180.0° |
| O12 | C13 | H6M | H6L | 120.0° | 120.0° |
| O12 | C13 | H6M | H13 | 120.0° | 120.0° |
| O12 | C13 | H6L | H13 | 120.0° | 120.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.5° |
| H40 | C40 | H6T | H6S | 120.0° | 120.0° |
| H40 | C40 | C38 | H38 | 60.0° | 179.9° |
| H6T | C40 | C38 | H38 | 180.0° | 60.0° |
| H6S | C40 | C38 | H38 | 60.0° | 60.0° |
| H38 | C38 | C44 | H6U | 60.1° | 180.0° |
| H38 | C38 | C44 | H6V | 179.9° | 60.0° |
| H38 | C38 | C44 | H44 | 59.9° | 60.0° |
| H38 | C38 | C37 | H37 | 134.1° | 180.0° |
| H6U | C44 | H6V | H44 | 120.0° | 120.1° |
| H37 | C37 | C36 | H36 | 178.8° | 180.0° |
| H36 | C36 | C33 | H33 | 73.3° | 65.1° |
| H36 | C36 | C33 | H6R | 166.8° | 175.0° |
| H33 | C33 | C30 | H6Q | 139.2° | NaN° |
| H33 | C33 | C30 | H30 | 100.8° | 60.0° |
| H6R | C33 | C30 | H6Q | 100.8° | 60.0° |
| H6R | C33 | C30 | H30 | 19.2° | 180.0° |
| H6Q | C30 | C27 | H27 | 163.5° | 179.9° |
| H6Q | C30 | C27 | H6P | 43.5° | 60.0° |
| H30 | C30 | C27 | H27 | 76.5° | 59.9° |
| H30 | C30 | C27 | H6P | 163.4° | 180.0° |
| H27 | C27 | C24 | H6O | 163.6° | 180.0° |
| H27 | C27 | C24 | H24 | 43.6° | 60.0° |
| H6P | C27 | C24 | H6O | 76.4° | 60.0° |
| H6P | C27 | C24 | H24 | 163.6° | 180.0° |
| H21 | N21 | C17 | H6N | 154.4° | 120.0° |
| H21 | N21 | C17 | H17 | 85.6° | 120.0° |
| H6M | C13 | H6L | H13 | 119.9° | 120.0° |
