45R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| O2 | C3 | sing | 1.36Å | 1.40Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C23 | sing | 1.48Å | 1.47Å | |
| C6 | C7 | sing | 1.37Å | 1.38Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.47Å | 1.50Å | |
| C9 | O10 | doub | 1.22Å | 1.23Å | |
| C9 | N11 | sing | 1.35Å | 1.35Å | |
| N11 | C12 | sing | 1.40Å | 1.41Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| C12 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | sing | 1.52Å | 1.51Å | |
| C15 | C21 | sing | 1.37Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | N18 | sing | 1.45Å | 1.49Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| N18 | C19 | sing | 1.45Å | 1.49Å | |
| N18 | HN18 | sing | 1.01Å | 1.00Å | |
| N18 | HN1A | sing | 1.01Å | 1.00Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.52Å | 1.51Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | C24 | sing | 1.41Å | 1.38Å | Aromatic |
| C23 | C27 | doub | 1.37Å | 1.37Å | Aromatic |
| C24 | N25 | doub | 1.31Å | 1.33Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| N25 | N26 | sing | 1.40Å | 1.35Å | Aromatic |
| N26 | C27 | sing | 1.35Å | 1.34Å | Aromatic |
| N26 | HN26 | sing | 0.97Å | 1.00Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | H1 | 109.5° | 109.5° |
| O2 | C1 | H1A | 109.4° | 109.5° |
| O2 | C1 | H1B | 109.5° | 109.4° |
| C1 | O2 | C3 | 119.5° | 117.0° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| O2 | C3 | C4 | 120.7° | 120.1° |
| O2 | C3 | C8 | 119.5° | 120.2° |
| C4 | C3 | C8 | 119.8° | 119.7° |
| C3 | C4 | C5 | 121.0° | 119.8° |
| C3 | C4 | H4 | 119.5° | 120.1° |
| C3 | C8 | C7 | 118.7° | 119.9° |
| C3 | C8 | C9 | 127.7° | 120.0° |
| C5 | C4 | H4 | 119.5° | 120.0° |
| C4 | C5 | C6 | 118.7° | 120.1° |
| C4 | C5 | C23 | 120.8° | 120.0° |
| C6 | C5 | C23 | 120.4° | 119.9° |
| C5 | C6 | C7 | 120.9° | 120.3° |
| C5 | C6 | H6 | 119.5° | 119.8° |
| C5 | C23 | C24 | 126.6° | 126.2° |
| C5 | C23 | C27 | 127.3° | 126.3° |
| C7 | C6 | H6 | 119.5° | 119.8° |
| C6 | C7 | C8 | 120.8° | 120.2° |
| C6 | C7 | H7 | 119.6° | 119.9° |
| C8 | C7 | H7 | 119.6° | 119.9° |
| C7 | C8 | C9 | 113.6° | 120.1° |
| C8 | C9 | O10 | 120.3° | 120.0° |
| C8 | C9 | N11 | 117.9° | 120.0° |
| O10 | C9 | N11 | 121.8° | 120.0° |
| C9 | N11 | C12 | 126.3° | 120.0° |
| C9 | N11 | HN11 | 116.8° | 120.0° |
| C12 | N11 | HN11 | 116.8° | 120.0° |
| N11 | C12 | C13 | 124.4° | 120.1° |
| N11 | C12 | C22 | 116.4° | 120.0° |
| C13 | C12 | C22 | 119.1° | 119.9° |
| C12 | C13 | C14 | 120.2° | 120.0° |
| C12 | C13 | H13 | 119.9° | 120.0° |
| C12 | C22 | C21 | 121.6° | 119.6° |
| C12 | C22 | H22 | 119.2° | 120.2° |
| C14 | C13 | H13 | 119.9° | 120.0° |
| C13 | C14 | C15 | 121.0° | 119.7° |
| C13 | C14 | H14 | 119.5° | 120.2° |
| C15 | C14 | H14 | 119.5° | 120.1° |
| C14 | C15 | C16 | 116.3° | 119.8° |
| C14 | C15 | C21 | 119.3° | 120.4° |
| C16 | C15 | C21 | 124.3° | 119.8° |
| C15 | C16 | C17 | 111.4° | 108.2° |
| C15 | C16 | H16 | 109.0° | 109.8° |
| C15 | C16 | H16A | 109.0° | 109.7° |
| C15 | C21 | C20 | 126.2° | 119.8° |
| C15 | C21 | C22 | 118.7° | 120.4° |
| C17 | C16 | H16 | 109.0° | 109.7° |
| C17 | C16 | H16A | 109.0° | 109.7° |
| C16 | C17 | N18 | 113.1° | 111.1° |
| C16 | C17 | H17 | 108.6° | 109.1° |
| C16 | C17 | H17A | 108.6° | 109.1° |
| H16 | C16 | H16A | 109.5° | 109.7° |
| N18 | C17 | H17 | 108.5° | 109.2° |
| N18 | C17 | H17A | 108.5° | 109.2° |
| C17 | N18 | C19 | 116.0° | 115.5° |
| C17 | N18 | HN18 | 107.8° | 108.3° |
| C17 | N18 | HN1A | 107.8° | 108.3° |
| H17 | C17 | H17A | 109.5° | 109.1° |
| C19 | N18 | HN18 | 107.8° | 108.3° |
| C19 | N18 | HN1A | 107.8° | 108.2° |
| N18 | C19 | C20 | 113.5° | 111.1° |
| N18 | C19 | H19 | 108.5° | 109.2° |
| N18 | C19 | H19A | 108.5° | 109.1° |
| HN18 | N18 | HN1A | 109.5° | 108.0° |
| C20 | C19 | H19 | 108.5° | 109.2° |
| C20 | C19 | H19A | 108.5° | 109.2° |
| C19 | C20 | C21 | 117.0° | 108.2° |
| C19 | C20 | H20 | 107.5° | 109.8° |
| C19 | C20 | H20A | 107.5° | 109.8° |
| H19 | C19 | H19A | 109.5° | 109.0° |
| C21 | C20 | H20 | 107.6° | 109.7° |
| C21 | C20 | H20A | 107.5° | 109.7° |
| C20 | C21 | C22 | 115.1° | 119.9° |
| H20 | C20 | H20A | 109.5° | 109.8° |
| C21 | C22 | H22 | 119.2° | 120.2° |
| C24 | C23 | C27 | 106.1° | 107.5° |
| C23 | C24 | N25 | 110.8° | 108.1° |
| C23 | C24 | H24 | 124.6° | 125.9° |
| C23 | C27 | N26 | 106.0° | 107.6° |
| C23 | C27 | H27 | 127.0° | 126.2° |
| N25 | C24 | H24 | 124.6° | 126.0° |
| C24 | N25 | N26 | 105.0° | 108.6° |
| N25 | N26 | C27 | 112.1° | 108.2° |
| N25 | N26 | HN26 | 123.9° | 125.9° |
| C27 | N26 | HN26 | 124.0° | 125.8° |
| N26 | C27 | H27 | 127.0° | 126.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | H1 | H1A | 120.0° | 120.0° |
| O2 | C1 | H1 | H1B | 120.0° | 120.0° |
| O2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | O2 | C3 | C4 | 31.0° | 0.0° |
| C1 | O2 | C3 | C8 | 149.6° | 179.8° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | O2 | C3 | 180.0° | 60.0° |
| H1A | C1 | O2 | C3 | 60.0° | 180.0° |
| H1B | C1 | O2 | C3 | 60.0° | 60.0° |
| O2 | C3 | C4 | C8 | 179.4° | 179.7° |
| O2 | C3 | C4 | C5 | 179.5° | 179.9° |
| O2 | C3 | C4 | H4 | 0.5° | 0.0° |
| O2 | C3 | C8 | C7 | 179.5° | 179.8° |
| O2 | C3 | C8 | C9 | 1.3° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.7° | 0.1° |
| C3 | C4 | C5 | C23 | 178.1° | 180.0° |
| C4 | C3 | C8 | C7 | 0.1° | 0.5° |
| C4 | C3 | C8 | C9 | 178.1° | 179.7° |
| C8 | C3 | C4 | C5 | 1.1° | 0.2° |
| C8 | C3 | C4 | H4 | 178.9° | 179.7° |
| C3 | C8 | C7 | C6 | 0.2° | 0.5° |
| C3 | C8 | C7 | C9 | 178.5° | 179.8° |
| C3 | C8 | C7 | H7 | 179.8° | 179.7° |
| C3 | C8 | C9 | O10 | 175.4° | 0.1° |
| C3 | C8 | C9 | N11 | 4.4° | 180.0° |
| C4 | C5 | C6 | C23 | 176.3° | 179.9° |
| C4 | C5 | C6 | C7 | 1.4° | 0.0° |
| C4 | C5 | C6 | H6 | 178.6° | 179.9° |
| C4 | C5 | C23 | C24 | 17.3° | 0.1° |
| C4 | C5 | C23 | C27 | 165.6° | 179.7° |
| H4 | C4 | C5 | C6 | 178.3° | 180.0° |
| H4 | C4 | C5 | C23 | 2.0° | 0.1° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.4° | 0.3° |
| C5 | C6 | C7 | H7 | 179.6° | 180.0° |
| C6 | C5 | C23 | C24 | 158.9° | 180.0° |
| C6 | C5 | C23 | C27 | 18.2° | 0.3° |
| C23 | C5 | C6 | C7 | 177.7° | 180.0° |
| C23 | C5 | C6 | H6 | 2.3° | 0.0° |
| C5 | C23 | C24 | C27 | 177.6° | 179.7° |
| C5 | C23 | C24 | N25 | 178.7° | 180.0° |
| C5 | C23 | C24 | H24 | 1.3° | 0.0° |
| C5 | C23 | C27 | N26 | 178.6° | 179.8° |
| C5 | C23 | C27 | H27 | 1.4° | 0.1° |
| C6 | C7 | C8 | H7 | 180.0° | 179.8° |
| C6 | C7 | C8 | C9 | 178.7° | 179.7° |
| H6 | C6 | C7 | C8 | 179.6° | 179.8° |
| H6 | C6 | C7 | H7 | 0.4° | 0.0° |
| C7 | C8 | C9 | O10 | 2.9° | 179.7° |
| C7 | C8 | C9 | N11 | 177.3° | 0.2° |
| H7 | C7 | C8 | C9 | 1.3° | 0.1° |
| C8 | C9 | O10 | N11 | 179.7° | 179.9° |
| C8 | C9 | N11 | C12 | 175.6° | 174.7° |
| C8 | C9 | N11 | HN11 | 4.3° | 5.2° |
| O10 | C9 | N11 | C12 | 4.1° | 5.3° |
| O10 | C9 | N11 | HN11 | 175.9° | 174.7° |
| C9 | N11 | C12 | HN11 | 180.0° | 180.0° |
| C9 | N11 | C12 | C13 | 1.7° | 146.8° |
| C9 | N11 | C12 | C22 | 177.7° | 33.4° |
| N11 | C12 | C13 | C22 | 179.4° | 179.8° |
| N11 | C12 | C13 | C14 | 179.4° | 180.0° |
| N11 | C12 | C13 | H13 | 0.6° | 0.0° |
| N11 | C12 | C22 | C21 | 180.0° | 179.8° |
| N11 | C12 | C22 | H22 | 0.0° | 0.0° |
| HN11 | N11 | C12 | C13 | 178.3° | 33.2° |
| HN11 | N11 | C12 | C22 | 2.3° | 146.6° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.9° | 0.0° |
| C12 | C13 | C14 | H14 | 179.0° | 180.0° |
| C13 | C12 | C22 | C21 | 0.6° | 0.4° |
| C13 | C12 | C22 | H22 | 179.4° | 179.8° |
| C22 | C12 | C13 | C14 | 0.0° | 0.2° |
| C22 | C12 | C13 | H13 | 180.0° | 179.8° |
| C12 | C22 | C21 | C15 | 0.2° | 0.5° |
| C12 | C22 | C21 | C20 | 179.7° | 179.8° |
| C12 | C22 | C21 | H22 | 180.0° | 179.8° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 179.1° | 179.9° |
| C13 | C14 | C15 | C21 | 1.3° | 0.0° |
| H13 | C13 | C14 | C15 | 179.1° | 180.0° |
| H13 | C13 | C14 | H14 | 1.0° | 0.0° |
| C14 | C15 | C16 | C21 | 177.6° | 180.0° |
| C14 | C15 | C16 | C17 | 137.3° | 110.8° |
| C14 | C15 | C16 | H16 | 102.4° | 8.9° |
| C14 | C15 | C16 | H16A | 17.0° | 129.5° |
| C14 | C15 | C21 | C20 | 178.7° | 180.0° |
| C14 | C15 | C21 | C22 | 0.8° | 0.3° |
| H14 | C14 | C15 | C16 | 0.9° | 0.0° |
| H14 | C14 | C15 | C21 | 178.6° | 180.0° |
| C15 | C16 | C17 | H16 | 120.3° | 119.7° |
| C15 | C16 | C17 | H16A | 120.3° | 119.7° |
| C15 | C16 | H16 | H16A | 119.1° | 120.7° |
| C15 | C16 | C17 | N18 | 87.3° | 85.4° |
| C15 | C16 | C17 | H17 | 152.2° | 35.0° |
| C15 | C16 | C17 | H17A | 33.2° | 154.1° |
| C16 | C15 | C21 | C20 | 1.2° | 0.0° |
| C16 | C15 | C21 | C22 | 178.3° | 179.7° |
| C21 | C15 | C16 | C17 | 40.3° | 69.2° |
| C21 | C15 | C16 | H16 | 80.0° | 171.1° |
| C21 | C15 | C16 | H16A | 160.6° | 50.5° |
| C15 | C21 | C20 | C19 | 26.0° | 69.1° |
| C15 | C21 | C20 | C22 | 179.5° | 179.8° |
| C15 | C21 | C20 | H20 | 147.1° | 171.2° |
| C15 | C21 | C20 | H20A | 95.1° | 50.6° |
| C15 | C21 | C22 | H22 | 179.8° | 179.7° |
| C17 | C16 | H16 | H16A | 119.1° | 120.6° |
| C16 | C17 | N18 | H17 | 120.5° | 120.4° |
| C16 | C17 | N18 | H17A | 120.5° | 120.4° |
| C16 | C17 | H17 | H17A | 118.4° | 119.2° |
| C16 | C17 | N18 | C19 | 43.1° | 70.5° |
| C16 | C17 | N18 | HN18 | 77.9° | 167.9° |
| C16 | C17 | N18 | HN1A | 164.0° | 51.1° |
| H16 | C16 | C17 | N18 | 33.0° | 154.8° |
| H16 | C16 | C17 | H17 | 87.5° | 84.7° |
| H16 | C16 | C17 | H17A | 153.5° | 34.4° |
| H16A | C16 | C17 | N18 | 152.4° | 34.2° |
| H16A | C16 | C17 | H17 | 31.9° | 154.7° |
| H16A | C16 | C17 | H17A | 87.1° | 86.2° |
| N18 | C17 | H17 | H17A | 118.3° | 119.2° |
| C17 | N18 | C19 | HN18 | 121.0° | 121.6° |
| C17 | N18 | C19 | HN1A | 121.0° | 121.6° |
| C17 | N18 | HN18 | HN1A | 117.0° | 117.0° |
| C17 | N18 | C19 | C20 | 44.2° | 70.6° |
| C17 | N18 | C19 | H19 | 76.3° | 49.9° |
| C17 | N18 | C19 | H19A | 164.9° | 169.1° |
| H17 | C17 | N18 | C19 | 163.6° | 49.9° |
| H17 | C17 | N18 | HN18 | 42.7° | 71.7° |
| H17 | C17 | N18 | HN1A | 75.4° | 171.5° |
| H17A | C17 | N18 | C19 | 77.4° | 169.1° |
| H17A | C17 | N18 | HN18 | 161.6° | 47.5° |
| H17A | C17 | N18 | HN1A | 43.5° | 69.3° |
| C19 | N18 | HN18 | HN1A | 117.0° | 117.0° |
| N18 | C19 | C20 | H19 | 120.6° | 120.5° |
| N18 | C19 | C20 | H19A | 120.6° | 120.4° |
| N18 | C19 | H19 | H19A | 118.2° | 119.2° |
| N18 | C19 | C20 | C21 | 75.7° | 85.5° |
| N18 | C19 | C20 | H20 | 163.2° | 154.9° |
| N18 | C19 | C20 | H20A | 45.4° | 34.1° |
| HN18 | N18 | C19 | C20 | 165.2° | 167.8° |
| HN18 | N18 | C19 | H19 | 44.6° | 71.7° |
| HN18 | N18 | C19 | H19A | 74.2° | 47.4° |
| HN1A | N18 | C19 | C20 | 76.7° | 51.0° |
| HN1A | N18 | C19 | H19 | 162.7° | 171.5° |
| HN1A | N18 | C19 | H19A | 43.9° | 69.4° |
| C20 | C19 | H19 | H19A | 118.2° | 119.2° |
| C19 | C20 | C21 | H20 | 121.1° | 119.7° |
| C19 | C20 | C21 | H20A | 121.1° | 119.7° |
| C19 | C20 | H20 | H20A | 116.6° | 120.7° |
| C19 | C20 | C21 | C22 | 154.5° | 111.1° |
| H19 | C19 | C20 | C21 | 44.9° | 34.9° |
| H19 | C19 | C20 | H20 | 76.2° | 84.7° |
| H19 | C19 | C20 | H20A | 166.0° | 154.6° |
| H19A | C19 | C20 | C21 | 163.7° | 154.1° |
| H19A | C19 | C20 | H20 | 42.6° | 34.5° |
| H19A | C19 | C20 | H20A | 75.2° | 86.3° |
| C21 | C20 | H20 | H20A | 116.6° | 120.6° |
| C20 | C21 | C22 | H22 | 0.3° | 0.0° |
| H20 | C20 | C21 | C22 | 33.4° | 8.6° |
| H20A | C20 | C21 | C22 | 84.4° | 129.2° |
| C23 | C24 | N25 | H24 | 180.0° | 180.0° |
| C23 | C24 | N25 | N26 | 0.7° | 0.1° |
| C24 | C23 | C27 | N26 | 1.0° | 0.4° |
| C24 | C23 | C27 | H27 | 179.0° | 179.8° |
| C27 | C23 | C24 | N25 | 1.1° | 0.2° |
| C27 | C23 | C24 | H24 | 178.9° | 179.8° |
| C23 | C27 | N26 | N25 | 0.6° | 0.5° |
| C23 | C27 | N26 | H27 | 180.0° | 179.8° |
| C23 | C27 | N26 | HN26 | 179.5° | 179.9° |
| C24 | N25 | N26 | C27 | 0.1° | 0.3° |
| C24 | N25 | N26 | HN26 | 179.9° | 180.0° |
| H24 | C24 | N25 | N26 | 179.3° | 179.9° |
| N25 | N26 | C27 | HN26 | 180.0° | 179.7° |
| N25 | N26 | C27 | H27 | 179.4° | 179.7° |
| HN26 | N26 | C27 | H27 | 0.5° | 0.1° |
