2DS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| N1 | C22 | sing | 1.46Å | 1.46Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| O1 | C1 | sing | 1.36Å | 1.37Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C3 | O3 | sing | 1.36Å | 1.37Å | |
| C3 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| N3 | C24 | sing | 1.47Å | 1.47Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| O4 | C4 | sing | 1.36Å | 1.37Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C6 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| O6 | C6 | sing | 1.36Å | 1.37Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C7 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| O10 | C25 | doub | 1.21Å | 1.22Å | |
| C12 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| O14 | HO14 | sing | 0.97Å | 0.95Å | |
| C15 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C19 | sing | 1.48Å | 1.51Å | |
| C18 | C21 | sing | 1.48Å | 1.50Å | |
| C19 | N1 | sing | 1.35Å | 1.33Å | |
| C19 | O7 | doub | 1.22Å | 1.22Å | |
| C21 | N3 | sing | 1.35Å | 1.34Å | |
| C21 | O9 | doub | 1.22Å | 1.23Å | |
| C22 | C25 | sing | 1.51Å | 1.51Å | |
| C22 | C20 | sing | 1.53Å | 1.54Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C24 | C30 | sing | 1.53Å | 1.53Å | |
| C24 | C27 | sing | 1.51Å | 1.50Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C25 | O15 | sing | 1.34Å | 1.46Å | |
| C27 | O12 | doub | 1.21Å | 1.26Å | |
| C27 | O14 | sing | 1.34Å | 1.26Å | |
| C30 | O15 | sing | 1.45Å | 1.43Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| C20 | O11 | sing | 1.43Å | 1.54Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| O11 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C1 | O1 | 121.9° | 120.2° |
| C16 | C1 | C4 | 120.3° | 119.7° |
| C1 | C16 | C13 | 118.8° | 119.7° |
| C1 | C16 | C19 | 122.1° | 120.1° |
| C22 | N1 | HN1 | 115.2° | 120.0° |
| C22 | N1 | C19 | 129.6° | 120.0° |
| N1 | C22 | C25 | 107.5° | 109.4° |
| N1 | C22 | C20 | 109.9° | 109.5° |
| N1 | C22 | H22 | 110.6° | 109.4° |
| HN1 | N1 | C19 | 115.2° | 120.0° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| O1 | C1 | C4 | 117.8° | 120.2° |
| O3 | C3 | C18 | 121.0° | 120.2° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| O3 | C3 | C6 | 119.0° | 120.2° |
| C18 | C3 | C6 | 120.0° | 119.6° |
| C3 | C18 | C15 | 119.7° | 119.7° |
| C3 | C18 | C21 | 121.7° | 120.1° |
| C24 | N3 | HN3 | 117.3° | 119.9° |
| C24 | N3 | C21 | 125.5° | 120.0° |
| N3 | C24 | C30 | 104.4° | 109.5° |
| N3 | C24 | C27 | 110.9° | 109.5° |
| N3 | C24 | H24 | 113.1° | 109.4° |
| HN3 | N3 | C21 | 117.2° | 120.1° |
| C1 | C4 | C7 | 120.6° | 120.0° |
| C1 | C4 | O4 | 118.9° | 120.0° |
| C7 | C4 | O4 | 120.5° | 120.0° |
| C4 | C7 | C10 | 119.5° | 120.3° |
| C4 | C7 | H7 | 120.2° | 119.9° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C3 | C6 | O6 | 119.7° | 120.0° |
| C3 | C6 | C9 | 120.2° | 120.0° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| O6 | C6 | C9 | 120.1° | 120.0° |
| C10 | C7 | H7 | 120.2° | 119.8° |
| C7 | C10 | C13 | 119.7° | 120.4° |
| C7 | C10 | H10 | 120.1° | 119.9° |
| C6 | C9 | C12 | 119.9° | 120.3° |
| C6 | C9 | H9 | 120.0° | 119.8° |
| C12 | C9 | H9 | 120.0° | 119.9° |
| C9 | C12 | C15 | 119.8° | 120.4° |
| C9 | C12 | H12 | 120.1° | 119.8° |
| C13 | C10 | H10 | 120.1° | 119.8° |
| C10 | C13 | H13 | 119.5° | 120.0° |
| C10 | C13 | C16 | 121.0° | 119.9° |
| O10 | C25 | C22 | 120.7° | 120.0° |
| O10 | C25 | O15 | 119.1° | 120.0° |
| C15 | C12 | H12 | 120.1° | 119.8° |
| C12 | C15 | C18 | 120.3° | 120.0° |
| C12 | C15 | H15 | 119.8° | 120.0° |
| H13 | C13 | C16 | 119.5° | 120.0° |
| HO14 | O14 | C27 | 109.5° | 116.9° |
| C18 | C15 | H15 | 119.8° | 120.0° |
| C15 | C18 | C21 | 118.6° | 120.1° |
| C13 | C16 | C19 | 119.0° | 120.2° |
| C16 | C19 | N1 | 118.8° | 120.0° |
| C16 | C19 | O7 | 120.1° | 120.0° |
| C18 | C21 | N3 | 119.2° | 120.0° |
| C18 | C21 | O9 | 118.1° | 120.0° |
| N1 | C19 | O7 | 121.0° | 120.0° |
| N3 | C21 | O9 | 122.7° | 120.0° |
| C25 | C22 | C20 | 110.0° | 109.5° |
| C25 | C22 | H22 | 110.6° | 109.5° |
| C22 | C25 | O15 | 120.2° | 120.0° |
| C20 | C22 | H22 | 108.2° | 109.5° |
| C22 | C20 | O11 | 120.0° | 109.5° |
| C22 | C20 | H18 | 106.1° | 109.5° |
| C22 | C20 | H19 | 106.1° | 109.4° |
| C30 | C24 | C27 | 113.0° | 109.5° |
| C30 | C24 | H24 | 111.0° | 109.5° |
| C24 | C30 | O15 | 111.1° | 109.5° |
| C24 | C30 | H30 | 108.9° | 109.5° |
| C24 | C30 | H30A | 108.9° | 109.5° |
| C27 | C24 | H24 | 104.6° | 109.5° |
| C24 | C27 | O12 | 118.1° | 120.0° |
| C24 | C27 | O14 | 117.8° | 120.0° |
| C25 | O15 | C30 | 121.2° | 117.0° |
| O12 | C27 | O14 | 124.1° | 120.0° |
| O15 | C30 | H30 | 108.9° | 109.5° |
| O15 | C30 | H30A | 108.9° | 109.4° |
| H30 | C30 | H30A | 110.0° | 109.5° |
| O11 | C20 | H18 | 106.1° | 109.5° |
| O11 | C20 | H19 | 106.1° | 109.5° |
| C20 | O11 | H20 | 109.5° | 114.0° |
| H18 | C20 | H19 | 112.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C1 | O1 | C4 | 179.9° | 179.8° |
| C16 | C1 | O1 | HO1 | 180.0° | 90.1° |
| C16 | C1 | C4 | C7 | 0.0° | 0.1° |
| C16 | C1 | C4 | O4 | 179.9° | 180.0° |
| C1 | C16 | C13 | C10 | 0.3° | 0.0° |
| C1 | C16 | C13 | H13 | 179.7° | 180.0° |
| C1 | C16 | C13 | C19 | 178.9° | 179.7° |
| C1 | C16 | C19 | N1 | 19.5° | 180.0° |
| C1 | C16 | C19 | O7 | 161.9° | 0.0° |
| C22 | N1 | HN1 | C19 | 180.0° | 180.0° |
| N1 | C22 | C25 | O10 | 117.7° | 0.0° |
| C22 | N1 | C19 | C16 | 179.5° | 180.0° |
| C22 | N1 | C19 | O7 | 1.0° | 0.0° |
| N1 | C22 | C25 | C20 | 119.7° | 120.0° |
| N1 | C22 | C25 | H22 | 120.9° | 119.9° |
| N1 | C22 | C20 | H22 | 120.9° | 120.0° |
| N1 | C22 | C25 | O15 | 61.9° | 180.0° |
| N1 | C22 | C20 | O11 | 180.0° | 65.0° |
| N1 | C22 | C20 | H18 | 60.0° | 55.0° |
| N1 | C22 | C20 | H19 | 60.0° | 175.0° |
| HN1 | N1 | C19 | C16 | 0.5° | 0.0° |
| HN1 | N1 | C19 | O7 | 179.1° | 180.0° |
| HN1 | N1 | C22 | C25 | 25.6° | 25.1° |
| HN1 | N1 | C22 | C20 | 94.1° | 95.0° |
| HN1 | N1 | C22 | H22 | 146.5° | 145.0° |
| O1 | C1 | C4 | C7 | 180.0° | 179.7° |
| O1 | C1 | C4 | O4 | 0.2° | 0.2° |
| O1 | C1 | C16 | C13 | 179.8° | 179.7° |
| O1 | C1 | C16 | C19 | 0.9° | 0.1° |
| HO1 | O1 | C1 | C4 | 0.0° | 89.7° |
| O3 | C3 | C18 | C6 | 179.8° | 179.7° |
| O3 | C3 | C6 | O6 | 0.3° | 0.0° |
| O3 | C3 | C6 | C9 | 179.9° | 180.0° |
| O3 | C3 | C18 | C15 | 179.9° | 179.7° |
| O3 | C3 | C18 | C21 | 0.2° | 0.0° |
| C18 | C3 | O3 | HO3 | 180.0° | 90.0° |
| C18 | C3 | C6 | O6 | 179.9° | 179.7° |
| C18 | C3 | C6 | C9 | 0.2° | 0.3° |
| C3 | C18 | C15 | C12 | 0.1° | 0.5° |
| C3 | C18 | C15 | C21 | 179.7° | 179.8° |
| C3 | C18 | C15 | H15 | 179.9° | 179.7° |
| C3 | C18 | C21 | N3 | 14.0° | 180.0° |
| C3 | C18 | C21 | O9 | 165.9° | 0.1° |
| C24 | N3 | HN3 | C21 | 180.0° | 179.9° |
| C24 | N3 | C21 | C18 | 179.9° | 180.0° |
| C24 | N3 | C21 | O9 | 0.0° | 0.1° |
| N3 | C24 | C30 | C27 | 120.6° | 120.1° |
| N3 | C24 | C30 | H24 | 122.2° | 119.9° |
| N3 | C24 | C27 | H24 | 122.3° | 119.9° |
| N3 | C24 | C27 | O12 | 75.7° | 0.1° |
| N3 | C24 | C27 | O14 | 101.9° | 180.0° |
| N3 | C24 | C30 | O15 | 142.6° | 65.1° |
| N3 | C24 | C30 | H30 | 22.6° | 54.9° |
| N3 | C24 | C30 | H30A | 97.4° | 174.9° |
| HN3 | N3 | C21 | C18 | 0.1° | 0.1° |
| HN3 | N3 | C21 | O9 | 180.0° | 180.0° |
| HN3 | N3 | C24 | C30 | 53.8° | 25.1° |
| HN3 | N3 | C24 | C27 | 175.8° | 95.0° |
| HN3 | N3 | C24 | H24 | 67.1° | 145.1° |
| HO3 | O3 | C3 | C6 | 0.2° | 89.7° |
| C1 | C4 | C7 | O4 | 179.9° | 179.9° |
| C1 | C4 | O4 | HO4 | 180.0° | 90.0° |
| C1 | C4 | C7 | C10 | 0.2° | 0.1° |
| C1 | C4 | C7 | H7 | 179.8° | 180.0° |
| C4 | C1 | C16 | C13 | 0.3° | 0.1° |
| C4 | C1 | C16 | C19 | 179.2° | 179.7° |
| C7 | C4 | O4 | HO4 | 0.1° | 89.9° |
| C4 | C7 | C10 | H7 | 180.0° | 179.9° |
| C4 | C7 | C10 | C13 | 0.1° | 0.0° |
| C4 | C7 | C10 | H10 | 179.9° | 179.9° |
| O4 | C4 | C7 | C10 | 179.7° | 180.0° |
| O4 | C4 | C7 | H7 | 0.3° | 0.1° |
| C3 | C6 | O6 | C9 | 179.7° | 180.0° |
| C3 | C6 | O6 | HO6 | 180.0° | 90.1° |
| C3 | C6 | C9 | C12 | 0.1° | 0.1° |
| C3 | C6 | C9 | H9 | 179.9° | 180.0° |
| C6 | C3 | C18 | C15 | 0.1° | 0.6° |
| C6 | C3 | C18 | C21 | 179.5° | 179.7° |
| O6 | C6 | C9 | C12 | 179.8° | 180.0° |
| O6 | C6 | C9 | H9 | 0.2° | 0.0° |
| HO6 | O6 | C6 | C9 | 0.3° | 90.0° |
| C7 | C10 | C13 | H10 | 180.0° | 180.0° |
| C7 | C10 | C13 | H13 | 179.9° | 180.0° |
| C7 | C10 | C13 | C16 | 0.1° | 0.0° |
| H7 | C7 | C10 | C13 | 179.9° | 179.9° |
| H7 | C7 | C10 | H10 | 0.1° | 0.0° |
| C6 | C9 | C12 | H9 | 180.0° | 179.9° |
| C6 | C9 | C12 | C15 | 0.1° | 0.0° |
| C6 | C9 | C12 | H12 | 179.9° | 179.9° |
| C9 | C12 | C15 | H12 | 180.0° | 179.9° |
| C9 | C12 | C15 | C18 | 0.2° | 0.3° |
| C9 | C12 | C15 | H15 | 179.8° | 179.9° |
| H9 | C9 | C12 | C15 | 179.9° | 180.0° |
| H9 | C9 | C12 | H12 | 0.1° | 0.0° |
| C10 | C13 | H13 | C16 | 180.0° | 180.0° |
| C10 | C13 | C16 | C19 | 179.2° | 179.7° |
| H10 | C10 | C13 | H13 | 0.1° | 0.0° |
| H10 | C10 | C13 | C16 | 179.9° | 180.0° |
| O10 | C25 | C22 | O15 | 179.5° | 179.9° |
| O10 | C25 | C22 | C20 | 2.0° | 120.0° |
| O10 | C25 | C22 | H22 | 121.5° | 120.0° |
| O10 | C25 | O15 | C30 | 99.9° | 0.1° |
| C12 | C15 | C18 | H15 | 180.0° | 179.8° |
| C12 | C15 | C18 | C21 | 179.7° | 179.7° |
| H12 | C12 | C15 | C18 | 179.8° | 179.7° |
| H12 | C12 | C15 | H15 | 0.2° | 0.1° |
| H13 | C13 | C16 | C19 | 0.8° | 0.3° |
| HO14 | O14 | C27 | C24 | 177.4° | 180.0° |
| HO14 | O14 | C27 | O12 | 0.0° | 0.1° |
| C15 | C18 | C21 | N3 | 166.3° | 0.2° |
| C15 | C18 | C21 | O9 | 13.8° | 179.7° |
| H15 | C15 | C18 | C21 | 0.3° | 0.1° |
| C13 | C16 | C19 | N1 | 159.3° | 0.3° |
| C13 | C16 | C19 | O7 | 19.2° | 179.7° |
| C16 | C19 | N1 | O7 | 178.5° | 180.0° |
| C18 | C21 | N3 | O9 | 179.9° | 179.9° |
| C19 | N1 | C22 | C25 | 154.4° | 155.0° |
| C19 | N1 | C22 | C20 | 85.9° | 85.0° |
| C19 | N1 | C22 | H22 | 33.5° | 35.0° |
| C21 | N3 | C24 | C30 | 126.3° | 155.0° |
| C21 | N3 | C24 | C27 | 4.3° | 84.9° |
| C21 | N3 | C24 | H24 | 112.9° | 35.1° |
| C25 | C22 | C20 | H22 | 120.9° | 120.0° |
| C22 | C25 | O15 | C30 | 79.7° | 180.0° |
| C25 | C22 | C20 | O11 | 61.8° | 55.0° |
| C25 | C22 | C20 | H18 | 58.2° | 175.0° |
| C25 | C22 | C20 | H19 | 178.2° | 65.0° |
| C20 | C22 | C25 | O15 | 178.4° | 60.0° |
| C22 | C20 | O11 | H18 | 120.0° | 120.0° |
| C22 | C20 | O11 | H19 | 120.0° | 120.0° |
| C22 | C20 | H18 | H19 | 115.7° | 120.0° |
| C22 | C20 | O11 | H20 | 51.9° | 180.0° |
| H22 | C22 | C25 | O15 | 59.0° | 60.1° |
| H22 | C22 | C20 | O11 | 59.1° | 175.0° |
| H22 | C22 | C20 | H18 | 179.1° | 65.0° |
| H22 | C22 | C20 | H19 | 60.9° | 55.1° |
| C30 | C24 | C27 | H24 | 120.9° | 120.0° |
| C24 | C30 | O15 | C25 | 112.0° | 180.0° |
| C30 | C24 | C27 | O12 | 41.1° | 120.0° |
| C30 | C24 | C27 | O14 | 141.3° | 60.0° |
| C24 | C30 | O15 | H30 | 120.0° | 120.0° |
| C24 | C30 | O15 | H30A | 120.0° | 120.0° |
| C24 | C30 | H30 | H30A | 119.3° | 120.0° |
| C24 | C27 | O12 | O14 | 177.4° | 180.0° |
| C27 | C24 | C30 | O15 | 96.8° | 55.0° |
| C27 | C24 | C30 | H30 | 143.2° | 175.0° |
| C27 | C24 | C30 | H30A | 23.2° | 65.0° |
| H24 | C24 | C27 | O12 | 162.0° | 120.0° |
| H24 | C24 | C27 | O14 | 20.4° | 60.0° |
| H24 | C24 | C30 | O15 | 20.4° | 175.0° |
| H24 | C24 | C30 | H30 | 99.6° | 65.0° |
| H24 | C24 | C30 | H30A | 140.4° | 55.0° |
| C25 | O15 | C30 | H30 | 8.0° | 59.9° |
| C25 | O15 | C30 | H30A | 128.0° | 60.0° |
| O15 | C30 | H30 | H30A | 119.3° | 120.0° |
| O11 | C20 | H18 | H19 | 115.6° | 120.0° |
| H18 | C20 | O11 | H20 | 68.1° | 60.0° |
| H19 | C20 | O11 | H20 | 171.9° | 60.1° |
