4DM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | sing | 1.50Å | 1.51Å | |
| C4 | C41 | sing | 1.53Å | 1.51Å | |
| C3 | O3 | sing | 1.34Å | 1.32Å | |
| C3 | C2 | doub | 1.37Å | 1.36Å | |
| C2 | C1 | sing | 1.47Å | 1.36Å | |
| C2 | C21 | sing | 1.47Å | 1.36Å | |
| C1 | C1C | sing | 1.51Å | 1.52Å | |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| C5 | C51 | sing | 1.51Å | 1.52Å | |
| C5 | C41 | sing | 1.53Å | 1.53Å | |
| C6 | C61 | doub | 1.41Å | 1.40Å | Aromatic |
| C6 | C62 | sing | 1.51Å | 1.51Å | |
| C6 | C51 | sing | 1.36Å | 1.38Å | Aromatic |
| O12 | C12 | doub | 1.21Å | 1.22Å | |
| C12 | C1B | sing | 1.47Å | 1.50Å | |
| C12 | C1C | sing | 1.51Å | 1.51Å | |
| C1B | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C1B | C51 | doub | 1.41Å | 1.40Å | Aromatic |
| C11 | O11 | sing | 1.35Å | 1.26Å | |
| C11 | C1A | doub | 1.41Å | 1.40Å | Aromatic |
| C1A | C10 | sing | 1.41Å | 1.39Å | Aromatic |
| C1A | C61 | sing | 1.42Å | 1.40Å | Aromatic |
| C10 | O10 | sing | 1.36Å | 1.36Å | |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.36Å | 1.39Å | Aromatic |
| C7 | C61 | sing | 1.40Å | 1.39Å | Aromatic |
| C1C | O1C | sing | 1.43Å | 1.43Å | |
| C1C | C41 | sing | 1.54Å | 1.52Å | |
| C21 | O21 | doub | 1.22Å | 1.22Å | |
| C21 | N21 | sing | 1.35Å | 1.27Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| O11 | HO11 | sing | 0.97Å | 0.95Å | |
| O10 | HO10 | sing | 0.97Å | 0.95Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C62 | H62 | sing | 1.09Å | 1.10Å | |
| C62 | H62A | sing | 1.09Å | 1.10Å | |
| C62 | H62B | sing | 1.09Å | 1.10Å | |
| O1C | HO1C | sing | 0.97Å | 0.95Å | |
| C41 | H41 | sing | 1.09Å | 1.10Å | |
| N21 | HN21 | sing | 0.97Å | 1.00Å | |
| N21 | HN2A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C41 | 109.9° | 111.2° |
| C4 | C3 | O3 | 114.7° | 118.7° |
| C4 | C3 | C2 | 123.7° | 122.5° |
| C3 | C4 | H4 | 109.3° | 109.2° |
| C3 | C4 | H4A | 109.2° | 109.1° |
| C4 | C41 | C5 | 109.7° | 109.4° |
| C4 | C41 | C1C | 109.5° | 108.8° |
| C41 | C4 | H4 | 109.3° | 109.2° |
| C41 | C4 | H4A | 109.2° | 109.1° |
| C4 | C41 | H41 | 110.4° | 109.8° |
| O3 | C3 | C2 | 121.6° | 118.7° |
| C3 | O3 | HO3 | 109.5° | 117.0° |
| C3 | C2 | C1 | 119.3° | 120.0° |
| C3 | C2 | C21 | 117.9° | 120.0° |
| C1 | C2 | C21 | 122.8° | 120.0° |
| C2 | C1 | C1C | 119.8° | 117.8° |
| C2 | C1 | O1 | 122.1° | 121.1° |
| C2 | C21 | O21 | 119.8° | 120.0° |
| C2 | C21 | N21 | 122.5° | 120.0° |
| C1C | C1 | O1 | 118.1° | 121.1° |
| C1 | C1C | C12 | 111.5° | 108.9° |
| C1 | C1C | O1C | 110.7° | 110.9° |
| C1 | C1C | C41 | 106.9° | 107.4° |
| C51 | C5 | C41 | 111.1° | 110.9° |
| C5 | C51 | C6 | 118.3° | 118.5° |
| C5 | C51 | C1B | 121.5° | 121.2° |
| C51 | C5 | H5 | 108.9° | 109.2° |
| C51 | C5 | H5A | 108.6° | 109.2° |
| C5 | C41 | C1C | 112.6° | 108.6° |
| C41 | C5 | H5 | 109.0° | 109.2° |
| C41 | C5 | H5A | 108.6° | 109.2° |
| C5 | C41 | H41 | 107.1° | 109.8° |
| C61 | C6 | C62 | 120.6° | 119.7° |
| C61 | C6 | C51 | 119.8° | 120.6° |
| C6 | C61 | C1A | 120.2° | 119.8° |
| C6 | C61 | C7 | 120.0° | 120.9° |
| C62 | C6 | C51 | 119.7° | 119.7° |
| C6 | C62 | H62 | 109.5° | 109.5° |
| C6 | C62 | H62A | 109.4° | 109.5° |
| C6 | C62 | H62B | 109.4° | 109.5° |
| C6 | C51 | C1B | 120.2° | 120.2° |
| O12 | C12 | C1B | 121.1° | 121.2° |
| O12 | C12 | C1C | 120.1° | 121.2° |
| C1B | C12 | C1C | 118.8° | 117.6° |
| C12 | C1B | C11 | 119.6° | 119.3° |
| C12 | C1B | C51 | 120.3° | 120.1° |
| C12 | C1C | O1C | 109.1° | 110.9° |
| C12 | C1C | C41 | 108.8° | 107.0° |
| C11 | C1B | C51 | 120.2° | 120.6° |
| C1B | C11 | O11 | 120.2° | 120.3° |
| C1B | C11 | C1A | 119.9° | 119.4° |
| O11 | C11 | C1A | 120.0° | 120.3° |
| C11 | O11 | HO11 | 109.5° | 114.0° |
| C11 | C1A | C10 | 120.3° | 121.2° |
| C11 | C1A | C61 | 119.8° | 119.3° |
| C10 | C1A | C61 | 119.9° | 119.5° |
| C1A | C10 | O10 | 121.3° | 120.3° |
| C1A | C10 | C9 | 119.7° | 119.4° |
| C1A | C61 | C7 | 119.9° | 119.3° |
| O10 | C10 | C9 | 119.1° | 120.3° |
| C10 | O10 | HO10 | 109.5° | 113.9° |
| C10 | C9 | C8 | 120.4° | 120.7° |
| C10 | C9 | H9 | 119.8° | 119.7° |
| C9 | C8 | C7 | 120.4° | 121.1° |
| C8 | C9 | H9 | 119.8° | 119.7° |
| C9 | C8 | H8 | 119.8° | 119.5° |
| C8 | C7 | C61 | 119.7° | 120.1° |
| C7 | C8 | H8 | 119.8° | 119.5° |
| C8 | C7 | H7 | 120.2° | 120.0° |
| C61 | C7 | H7 | 120.1° | 120.0° |
| O1C | C1C | C41 | 109.8° | 111.6° |
| C1C | O1C | HO1C | 109.5° | 114.0° |
| C1C | C41 | H41 | 107.3° | 110.5° |
| O21 | C21 | N21 | 117.7° | 120.0° |
| C21 | N21 | HN21 | 111.9° | 120.0° |
| C21 | N21 | HN2A | 124.0° | 120.0° |
| H4 | C4 | H4A | 109.8° | 109.0° |
| H5 | C5 | H5A | 110.7° | 109.1° |
| H62 | C62 | H62A | 109.5° | 109.5° |
| H62 | C62 | H62B | 109.4° | 109.4° |
| H62A | C62 | H62B | 109.5° | 109.5° |
| HN21 | N21 | HN2A | 124.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C41 | H4 | 120.0° | 120.5° |
| C3 | C4 | C41 | H4A | 119.8° | 120.4° |
| C4 | C3 | O3 | C2 | 179.9° | 180.0° |
| C4 | C3 | C2 | C1 | 8.5° | 0.5° |
| C4 | C3 | C2 | C21 | 172.4° | 179.5° |
| C3 | C4 | C41 | C5 | 73.8° | 172.2° |
| C3 | C4 | C41 | C1C | 50.4° | 53.7° |
| C3 | C4 | H4 | H4A | 119.8° | 119.1° |
| C4 | C3 | O3 | HO3 | 7.9° | 174.9° |
| C3 | C4 | C41 | H41 | 168.3° | 67.3° |
| C41 | C4 | C3 | O3 | 155.6° | 157.7° |
| C41 | C4 | C3 | C2 | 24.3° | 22.4° |
| C4 | C41 | C1C | C1 | 60.7° | 63.4° |
| C4 | C41 | C5 | C51 | 174.7° | 62.5° |
| C4 | C41 | C5 | C1C | 122.3° | 118.6° |
| C4 | C41 | C5 | H41 | 119.9° | 120.5° |
| C4 | C41 | C1C | C12 | 178.7° | 53.3° |
| C4 | C41 | C1C | O1C | 59.5° | 174.8° |
| C4 | C41 | C1C | H41 | 119.9° | 120.6° |
| C41 | C4 | H4 | H4A | 119.8° | 119.1° |
| C4 | C41 | C5 | H5 | 65.3° | 177.1° |
| C4 | C41 | C5 | H5A | 55.4° | 57.8° |
| O3 | C3 | C2 | C1 | 171.5° | 179.5° |
| O3 | C3 | C2 | C21 | 7.7° | 0.5° |
| O3 | C3 | C4 | H4 | 35.6° | 81.8° |
| O3 | C3 | C4 | H4A | 84.6° | 37.3° |
| C3 | C2 | C1 | C21 | 179.1° | 180.0° |
| C3 | C2 | C1 | C1C | 20.5° | 11.8° |
| C3 | C2 | C1 | O1 | 156.8° | 168.1° |
| C3 | C2 | C21 | O21 | 0.5° | 100.9° |
| C3 | C2 | C21 | N21 | 179.6° | 79.1° |
| C2 | C3 | C4 | H4 | 144.3° | 98.2° |
| C2 | C3 | C4 | H4A | 95.5° | 142.8° |
| C2 | C3 | O3 | HO3 | 172.2° | 5.1° |
| C2 | C1 | C1C | O1 | 177.4° | 180.0° |
| C2 | C1 | C1C | C12 | 165.6° | 72.6° |
| C2 | C1 | C1C | O1C | 72.7° | 165.1° |
| C2 | C1 | C1C | C41 | 46.8° | 42.9° |
| C1 | C2 | C21 | O21 | 179.6° | 79.1° |
| C1 | C2 | C21 | N21 | 0.5° | 100.9° |
| C21 | C2 | C1 | C1C | 160.4° | 168.2° |
| C21 | C2 | C1 | O1 | 22.3° | 11.9° |
| C2 | C21 | O21 | N21 | 179.9° | 180.0° |
| C2 | C21 | N21 | HN21 | 0.0° | 5.0° |
| C2 | C21 | N21 | HN2A | 179.9° | 175.0° |
| C1 | C1C | C41 | C5 | 61.7° | 177.6° |
| C1 | C1C | C12 | O12 | 95.2° | 20.7° |
| C1 | C1C | C12 | C1B | 82.4° | 159.2° |
| C1 | C1C | C12 | O1C | 122.6° | 122.3° |
| C1 | C1C | C12 | C41 | 117.7° | 115.7° |
| C1 | C1C | O1C | C41 | 117.8° | 119.7° |
| C1 | C1C | O1C | HO1C | 130.3° | 60.0° |
| C1 | C1C | C41 | H41 | 179.4° | 57.1° |
| O1 | C1 | C1C | C12 | 11.8° | 107.5° |
| O1 | C1 | C1C | O1C | 109.9° | 14.8° |
| O1 | C1 | C1C | C41 | 130.6° | 137.1° |
| C51 | C5 | C41 | H5 | 120.0° | 120.4° |
| C51 | C5 | C41 | H5A | 119.3° | 120.4° |
| C5 | C51 | C6 | C61 | 179.8° | 179.8° |
| C5 | C51 | C6 | C62 | 0.4° | 0.1° |
| C5 | C51 | C6 | C1B | 179.8° | 179.9° |
| C5 | C51 | C1B | C12 | 1.2° | 0.5° |
| C5 | C51 | C1B | C11 | 179.7° | 179.6° |
| C51 | C5 | C41 | C1C | 52.5° | 56.1° |
| C51 | C5 | H5 | H5A | 119.3° | 119.3° |
| C51 | C5 | C41 | H41 | 65.4° | 177.0° |
| C41 | C5 | C51 | C6 | 158.3° | 156.5° |
| C5 | C41 | C1C | C12 | 58.9° | 65.7° |
| C41 | C5 | C51 | C1B | 21.5° | 23.4° |
| C5 | C41 | C1C | O1C | 178.1° | 55.8° |
| C5 | C41 | C1C | H41 | 117.7° | 120.5° |
| C5 | C41 | C4 | H4 | 46.2° | 51.7° |
| C5 | C41 | C4 | H4A | 166.4° | 67.4° |
| C41 | C5 | H5 | H5A | 119.3° | 119.3° |
| C61 | C6 | C62 | C51 | 179.9° | 180.0° |
| C61 | C6 | C51 | C1B | 0.1° | 0.2° |
| C6 | C61 | C1A | C11 | 0.2° | 0.4° |
| C6 | C61 | C1A | C10 | 180.0° | 179.7° |
| C6 | C61 | C1A | C7 | 179.8° | 180.0° |
| C6 | C61 | C7 | C8 | 179.9° | 179.7° |
| C6 | C61 | C7 | H7 | 0.1° | 0.2° |
| C61 | C6 | C62 | H62 | 74.4° | 90.0° |
| C61 | C6 | C62 | H62A | 165.6° | 150.0° |
| C61 | C6 | C62 | H62B | 45.6° | 30.0° |
| C62 | C6 | C51 | C1B | 179.8° | 179.8° |
| C62 | C6 | C61 | C1A | 179.8° | 179.8° |
| C62 | C6 | C61 | C7 | 0.0° | 0.2° |
| C6 | C62 | H62 | H62A | 120.0° | 120.0° |
| C6 | C62 | H62 | H62B | 120.0° | 120.0° |
| C6 | C62 | H62A | H62B | 120.0° | 120.0° |
| C6 | C51 | C1B | C12 | 179.0° | 179.5° |
| C6 | C51 | C1B | C11 | 0.1° | 0.5° |
| C51 | C6 | C61 | C1A | 0.1° | 0.2° |
| C51 | C6 | C61 | C7 | 179.9° | 179.8° |
| C6 | C51 | C5 | H5 | 38.3° | 83.1° |
| C6 | C51 | C5 | H5A | 82.4° | 36.2° |
| C51 | C6 | C62 | H62 | 105.5° | 90.1° |
| C51 | C6 | C62 | H62A | 14.5° | 30.0° |
| C51 | C6 | C62 | H62B | 134.5° | 150.0° |
| O12 | C12 | C1B | C1C | 177.6° | 179.9° |
| O12 | C12 | C1B | C11 | 4.7° | 11.5° |
| O12 | C12 | C1B | C51 | 176.3° | 168.4° |
| O12 | C12 | C1C | O1C | 27.5° | 101.6° |
| O12 | C12 | C1C | C41 | 147.2° | 136.4° |
| C12 | C1B | C11 | C51 | 179.1° | 179.9° |
| C12 | C1B | C11 | O11 | 1.0° | 0.3° |
| C12 | C1B | C11 | C1A | 178.9° | 179.7° |
| C1B | C12 | C1C | O1C | 155.0° | 78.5° |
| C1B | C12 | C1C | C41 | 35.2° | 43.5° |
| C1C | C12 | C1B | C11 | 172.9° | 168.5° |
| C1C | C12 | C1B | C51 | 6.2° | 11.5° |
| C12 | C1C | O1C | C41 | 119.1° | 119.2° |
| C12 | C1C | O1C | HO1C | 106.6° | 61.1° |
| C12 | C1C | C41 | H41 | 58.8° | 173.9° |
| C1B | C11 | O11 | C1A | 179.9° | 180.0° |
| C1B | C11 | C1A | C10 | 180.0° | 179.9° |
| C1B | C11 | C1A | C61 | 0.2° | 0.2° |
| C1B | C11 | O11 | HO11 | 74.4° | 90.0° |
| C51 | C1B | C11 | O11 | 179.9° | 179.7° |
| C51 | C1B | C11 | C1A | 0.2° | 0.3° |
| C1B | C51 | C5 | H5 | 141.5° | 97.0° |
| C1B | C51 | C5 | H5A | 97.8° | 143.7° |
| O11 | C11 | C1A | C10 | 0.1° | 0.1° |
| O11 | C11 | C1A | C61 | 179.9° | 179.8° |
| C11 | C1A | C10 | C61 | 179.8° | 179.9° |
| C11 | C1A | C10 | O10 | 0.1° | 0.3° |
| C11 | C1A | C10 | C9 | 179.8° | 179.7° |
| C11 | C1A | C61 | C7 | 180.0° | 179.6° |
| C1A | C11 | O11 | HO11 | 105.7° | 90.0° |
| C1A | C10 | O10 | C9 | 179.7° | 180.0° |
| C1A | C10 | C9 | C8 | 0.2° | 0.1° |
| C10 | C1A | C61 | C7 | 0.2° | 0.3° |
| C1A | C10 | O10 | HO10 | 74.3° | 90.0° |
| C1A | C10 | C9 | H9 | 179.8° | 180.0° |
| C61 | C1A | C10 | O10 | 179.7° | 179.7° |
| C61 | C1A | C10 | C9 | 0.1° | 0.2° |
| C1A | C61 | C7 | C8 | 0.2° | 0.2° |
| C1A | C61 | C7 | H7 | 179.8° | 179.8° |
| O10 | C10 | C9 | C8 | 179.9° | 179.9° |
| O10 | C10 | C9 | H9 | 0.1° | 0.1° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.3° | 0.0° |
| C9 | C10 | O10 | HO10 | 105.5° | 90.0° |
| C10 | C9 | C8 | H8 | 179.7° | 179.9° |
| C9 | C8 | C7 | H8 | 180.0° | 179.9° |
| C9 | C8 | C7 | C61 | 0.1° | 0.1° |
| C9 | C8 | C7 | H7 | 179.9° | 179.9° |
| C8 | C7 | C61 | H7 | 180.0° | 180.0° |
| C7 | C8 | C9 | H9 | 179.8° | 179.9° |
| C61 | C7 | C8 | H8 | 179.9° | 180.0° |
| O1C | C1C | C41 | H41 | 60.4° | 64.6° |
| C1C | C41 | C4 | H4 | 170.4° | 66.8° |
| C1C | C41 | C4 | H4A | 69.4° | 174.1° |
| C1C | C41 | C5 | H5 | 172.5° | 64.3° |
| C1C | C41 | C5 | H5A | 66.9° | 176.4° |
| C41 | C1C | O1C | HO1C | 12.5° | 179.7° |
| O21 | C21 | N21 | HN21 | 179.9° | 175.0° |
| O21 | C21 | N21 | HN2A | 0.0° | 5.0° |
| C21 | N21 | HN21 | HN2A | 180.0° | 180.0° |
| H4 | C4 | C41 | H41 | 71.6° | 172.2° |
| H4A | C4 | C41 | H41 | 48.6° | 53.1° |
| H5 | C5 | C41 | H41 | 54.7° | 56.6° |
| H5A | C5 | C41 | H41 | 175.3° | 62.7° |
| H9 | C9 | C8 | H8 | 0.2° | 0.1° |
| H8 | C8 | C7 | H7 | 0.1° | 0.0° |
| H62 | C62 | H62A | H62B | 120.0° | 120.0° |
