839
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C23 | doub | 1.22Å | 1.25Å | |
| C23 | O4 | sing | 1.36Å | 1.26Å | |
| C23 | C21 | sing | 1.51Å | 1.52Å | |
| O4 | HO4 | sing | 0.98Å | 0.95Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C21 | H211 | sing | 1.10Å | 1.10Å | |
| C21 | H212 | sing | 1.10Å | 1.10Å | |
| C22 | N2 | sing | 1.45Å | 1.48Å | |
| C22 | H221 | sing | 1.10Å | 1.10Å | |
| C22 | H222 | sing | 1.10Å | 1.10Å | |
| N2 | C16 | sing | 1.37Å | 1.37Å | Aromatic |
| N2 | C14 | sing | 1.37Å | 1.36Å | Aromatic |
| C14 | C13 | doub | 1.40Å | 1.47Å | Aromatic |
| C14 | C1 | sing | 1.41Å | 1.38Å | Aromatic |
| C16 | C18 | sing | 1.40Å | 1.42Å | Aromatic |
| C16 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C18 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | H18 | sing | 1.09Å | 1.08Å | |
| C20 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | H20 | sing | 1.09Å | 1.08Å | |
| C19 | O3 | sing | 1.36Å | 1.36Å | |
| C19 | C17 | doub | 1.40Å | 1.43Å | Aromatic |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C17 | C15 | sing | 1.41Å | 1.41Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C15 | C13 | sing | 1.43Å | 1.44Å | Aromatic |
| C13 | C4 | sing | 1.40Å | 1.47Å | Aromatic |
| C4 | C5 | sing | 1.46Å | 1.46Å | |
| C4 | C3 | doub | 1.39Å | 1.44Å | Aromatic |
| C5 | O1 | doub | 1.22Å | 1.24Å | |
| C5 | N1 | sing | 1.38Å | 1.38Å | |
| C3 | C2 | sing | 1.38Å | 1.47Å | Aromatic |
| C3 | C6 | sing | 1.46Å | 1.48Å | |
| C6 | N1 | sing | 1.37Å | 1.37Å | |
| C6 | O2 | doub | 1.22Å | 1.27Å | |
| N1 | HN1 | sing | 1.01Å | 1.00Å | |
| C2 | C1 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | C7 | sing | 1.45Å | 1.46Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.08Å | |
| C7 | C12 | doub | 1.39Å | 1.46Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.50Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.50Å | Aromatic |
| C12 | H12 | sing | 1.09Å | 1.08Å | |
| C11 | C10 | doub | 1.39Å | 1.35Å | Aromatic |
| C11 | H11 | sing | 1.09Å | 1.08Å | |
| C10 | C9 | sing | 1.39Å | 1.36Å | Aromatic |
| C10 | H10 | sing | 1.09Å | 1.08Å | |
| C9 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | H9 | sing | 1.09Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C23 | O4 | 122.9° | 122.9° |
| O5 | C23 | C21 | 119.0° | 125.7° |
| O4 | C23 | C21 | 118.1° | 111.4° |
| C23 | O4 | HO4 | 109.5° | 115.1° |
| C23 | C21 | C22 | 113.7° | 113.5° |
| C23 | C21 | H211 | 108.1° | 107.0° |
| C23 | C21 | H212 | 107.2° | 108.6° |
| C22 | C21 | H211 | 108.1° | 108.8° |
| C22 | C21 | H212 | 107.1° | 110.2° |
| C21 | C22 | N2 | 101.2° | 113.5° |
| C21 | C22 | H221 | 112.3° | 111.5° |
| C21 | C22 | H222 | 114.0° | 109.8° |
| H211 | C21 | H212 | 112.8° | 108.6° |
| N2 | C22 | H221 | 112.3° | 108.3° |
| N2 | C22 | H222 | 114.0° | 106.4° |
| C22 | N2 | C16 | 126.6° | 124.5° |
| C22 | N2 | C14 | 121.0° | 124.5° |
| H221 | C22 | H222 | 103.3° | 107.0° |
| C16 | N2 | C14 | 112.3° | 111.0° |
| N2 | C16 | C18 | 131.6° | 129.4° |
| N2 | C16 | C15 | 109.6° | 107.5° |
| N2 | C14 | C13 | 104.9° | 107.2° |
| N2 | C14 | C1 | 133.4° | 129.3° |
| C13 | C14 | C1 | 121.6° | 123.5° |
| C14 | C13 | C15 | 107.6° | 107.1° |
| C14 | C13 | C4 | 118.0° | 115.5° |
| C14 | C1 | C2 | 120.7° | 119.0° |
| C14 | C1 | H1 | 119.7° | 120.2° |
| C18 | C16 | C15 | 118.8° | 123.1° |
| C16 | C18 | C20 | 117.7° | 117.9° |
| C16 | C18 | H18 | 121.2° | 121.6° |
| C16 | C15 | C17 | 125.0° | 117.7° |
| C16 | C15 | C13 | 105.5° | 107.3° |
| C20 | C18 | H18 | 121.1° | 120.5° |
| C18 | C20 | C19 | 122.6° | 120.7° |
| C18 | C20 | H20 | 118.7° | 119.2° |
| C19 | C20 | H20 | 118.7° | 120.1° |
| C20 | C19 | O3 | 117.3° | 119.7° |
| C20 | C19 | C17 | 121.8° | 120.8° |
| O3 | C19 | C17 | 120.9° | 119.5° |
| C19 | O3 | HO3 | 109.5° | 110.2° |
| C19 | C17 | C15 | 113.9° | 119.9° |
| C19 | C17 | H17 | 123.0° | 119.0° |
| C15 | C17 | H17 | 123.1° | 121.1° |
| C17 | C15 | C13 | 129.4° | 135.1° |
| C15 | C13 | C4 | 134.4° | 137.4° |
| C13 | C4 | C5 | 133.2° | 131.3° |
| C13 | C4 | C3 | 119.4° | 121.2° |
| C5 | C4 | C3 | 107.4° | 107.5° |
| C4 | C5 | O1 | 125.6° | 126.1° |
| C4 | C5 | N1 | 112.8° | 105.8° |
| C4 | C3 | C2 | 119.0° | 122.9° |
| C4 | C3 | C6 | 100.7° | 108.2° |
| O1 | C5 | N1 | 121.3° | 128.1° |
| C5 | N1 | C6 | 103.1° | 113.0° |
| C5 | N1 | HN1 | 128.5° | 123.5° |
| C2 | C3 | C6 | 140.2° | 128.9° |
| C3 | C2 | C1 | 121.1° | 117.9° |
| C3 | C2 | C7 | 121.0° | 122.8° |
| C3 | C6 | N1 | 116.0° | 105.5° |
| C3 | C6 | O2 | 120.1° | 126.0° |
| N1 | C6 | O2 | 123.9° | 128.5° |
| C6 | N1 | HN1 | 128.5° | 123.5° |
| C1 | C2 | C7 | 117.9° | 119.3° |
| C2 | C1 | H1 | 119.7° | 120.8° |
| C2 | C7 | C12 | 124.1° | 120.0° |
| C2 | C7 | C8 | 118.3° | 120.0° |
| C12 | C7 | C8 | 117.4° | 119.9° |
| C7 | C12 | C11 | 117.0° | 120.0° |
| C7 | C12 | H12 | 121.5° | 120.8° |
| C7 | C8 | C9 | 119.9° | 120.1° |
| C7 | C8 | H8 | 120.0° | 120.8° |
| C11 | C12 | H12 | 121.5° | 119.2° |
| C12 | C11 | C10 | 120.8° | 120.0° |
| C12 | C11 | H11 | 119.6° | 120.0° |
| C10 | C11 | H11 | 119.6° | 120.0° |
| C11 | C10 | C9 | 123.0° | 120.0° |
| C11 | C10 | H10 | 118.5° | 120.0° |
| C9 | C10 | H10 | 118.5° | 120.0° |
| C10 | C9 | C8 | 121.7° | 120.0° |
| C10 | C9 | H9 | 119.1° | 119.9° |
| C8 | C9 | H9 | 119.1° | 120.1° |
| C9 | C8 | H8 | 120.0° | 119.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C23 | O4 | C21 | 178.7° | 178.5° |
| O5 | C23 | O4 | HO4 | 0.0° | 0.0° |
| O5 | C23 | C21 | C22 | 18.7° | 0.1° |
| O5 | C23 | C21 | H211 | 138.7° | 120.0° |
| O5 | C23 | C21 | H212 | 99.5° | 123.0° |
| O4 | C23 | C21 | C22 | 160.1° | 178.5° |
| O4 | C23 | C21 | H211 | 40.1° | 58.5° |
| O4 | C23 | C21 | H212 | 81.8° | 58.6° |
| C21 | C23 | O4 | HO4 | 178.7° | 178.5° |
| C23 | C21 | C22 | H211 | 120.0° | 119.0° |
| C23 | C21 | C22 | H212 | 118.2° | 122.1° |
| C23 | C21 | H211 | H212 | 118.3° | 117.1° |
| C23 | C21 | C22 | N2 | 171.4° | 177.4° |
| C23 | C21 | C22 | H221 | 68.6° | 60.0° |
| C23 | C21 | C22 | H222 | 48.6° | 58.4° |
| C22 | C21 | H211 | H212 | 118.3° | 119.9° |
| C21 | C22 | N2 | H221 | 120.0° | 124.4° |
| C21 | C22 | N2 | H222 | 122.9° | 120.9° |
| C21 | C22 | H221 | H222 | 123.4° | 120.1° |
| C21 | C22 | N2 | C16 | 82.7° | 90.0° |
| C21 | C22 | N2 | C14 | 95.6° | 90.0° |
| H211 | C21 | C22 | N2 | 51.5° | 58.4° |
| H211 | C21 | C22 | H221 | 171.4° | 179.0° |
| H211 | C21 | C22 | H222 | 71.4° | 60.5° |
| H212 | C21 | C22 | N2 | 70.4° | 60.5° |
| H212 | C21 | C22 | H221 | 49.6° | 62.1° |
| H212 | C21 | C22 | H222 | 166.7° | 179.5° |
| N2 | C22 | H221 | H222 | 123.3° | 114.3° |
| C22 | N2 | C16 | C14 | 178.4° | 180.0° |
| C22 | N2 | C14 | C13 | 178.0° | 180.0° |
| C22 | N2 | C14 | C1 | 0.5° | 0.0° |
| C22 | N2 | C16 | C18 | 1.9° | 0.1° |
| C22 | N2 | C16 | C15 | 178.1° | 180.0° |
| H221 | C22 | N2 | C16 | 37.2° | 145.6° |
| H221 | C22 | N2 | C14 | 144.5° | 34.4° |
| H222 | C22 | N2 | C16 | 154.4° | 30.9° |
| H222 | C22 | N2 | C14 | 27.3° | 149.1° |
| C16 | N2 | C14 | C13 | 0.6° | 0.0° |
| C16 | N2 | C14 | C1 | 178.0° | 180.0° |
| N2 | C16 | C18 | C15 | 180.0° | 179.9° |
| N2 | C16 | C18 | C20 | 178.8° | 180.0° |
| N2 | C16 | C18 | H18 | 1.2° | 0.2° |
| N2 | C16 | C15 | C17 | 178.2° | 180.0° |
| N2 | C16 | C15 | C13 | 0.2° | 0.1° |
| N2 | C14 | C13 | C1 | 177.8° | 180.0° |
| C14 | N2 | C16 | C18 | 179.7° | 179.9° |
| C14 | N2 | C16 | C15 | 0.3° | 0.0° |
| N2 | C14 | C13 | C15 | 0.6° | 0.1° |
| N2 | C14 | C13 | C4 | 179.3° | 180.0° |
| N2 | C14 | C1 | C2 | 178.9° | 180.0° |
| N2 | C14 | C1 | H1 | 1.1° | 0.0° |
| C14 | C13 | C15 | C16 | 0.5° | 0.1° |
| C14 | C13 | C15 | C17 | 178.4° | 180.0° |
| C14 | C13 | C15 | C4 | 178.4° | 179.9° |
| C14 | C13 | C4 | C5 | 178.4° | 180.0° |
| C14 | C13 | C4 | C3 | 2.3° | 0.0° |
| C13 | C14 | C1 | C2 | 4.0° | 0.0° |
| C13 | C14 | C1 | H1 | 176.0° | 180.0° |
| C1 | C14 | C13 | C15 | 178.5° | 179.9° |
| C1 | C14 | C13 | C4 | 2.9° | 0.0° |
| C14 | C1 | C2 | C3 | 4.6° | 0.0° |
| C14 | C1 | C2 | H1 | 180.0° | 180.0° |
| C14 | C1 | C2 | C7 | 176.9° | 180.0° |
| C16 | C18 | C20 | H18 | 180.0° | 179.9° |
| C16 | C18 | C20 | C19 | 1.8° | 0.1° |
| C16 | C18 | C20 | H20 | 178.2° | 180.0° |
| C18 | C16 | C15 | C17 | 1.8° | 0.1° |
| C18 | C16 | C15 | C13 | 179.9° | 180.0° |
| C15 | C16 | C18 | C20 | 1.2° | 0.1° |
| C15 | C16 | C18 | H18 | 178.8° | 180.0° |
| C16 | C15 | C17 | C19 | 3.9° | 0.1° |
| C16 | C15 | C17 | C13 | 177.6° | 179.9° |
| C16 | C15 | C17 | H17 | 176.2° | 180.0° |
| C16 | C15 | C13 | C4 | 178.9° | 180.0° |
| C18 | C20 | C19 | H20 | 180.0° | 180.0° |
| C18 | C20 | C19 | O3 | 178.3° | 179.9° |
| C18 | C20 | C19 | C17 | 0.5° | 0.0° |
| H18 | C18 | C20 | C19 | 178.2° | 179.9° |
| H18 | C18 | C20 | H20 | 1.8° | 0.1° |
| C20 | C19 | O3 | C17 | 177.9° | 180.0° |
| C20 | C19 | O3 | HO3 | 6.7° | 119.7° |
| C20 | C19 | C17 | C15 | 3.1° | 0.0° |
| C20 | C19 | C17 | H17 | 176.9° | 179.9° |
| H20 | C20 | C19 | O3 | 1.6° | 0.0° |
| H20 | C20 | C19 | C17 | 179.5° | 180.0° |
| O3 | C19 | C17 | C15 | 179.1° | 180.0° |
| O3 | C19 | C17 | H17 | 0.9° | 0.0° |
| C17 | C19 | O3 | HO3 | 175.4° | 60.3° |
| C19 | C17 | C15 | H17 | 180.0° | 179.9° |
| C19 | C17 | C15 | C13 | 178.6° | 180.0° |
| C17 | C15 | C13 | C4 | 3.2° | 0.1° |
| H17 | C17 | C15 | C13 | 1.4° | 0.1° |
| C15 | C13 | C4 | C5 | 3.3° | 0.1° |
| C15 | C13 | C4 | C3 | 179.5° | 179.9° |
| C13 | C4 | C5 | C3 | 176.5° | 180.0° |
| C13 | C4 | C5 | O1 | 6.9° | 0.0° |
| C13 | C4 | C5 | N1 | 179.4° | 180.0° |
| C13 | C4 | C3 | C2 | 2.9° | 0.1° |
| C13 | C4 | C3 | C6 | 179.1° | 180.0° |
| C4 | C5 | O1 | N1 | 173.3° | 180.0° |
| C5 | C4 | C3 | C2 | 179.9° | 180.0° |
| C5 | C4 | C3 | C6 | 2.1° | 0.0° |
| C4 | C5 | N1 | C6 | 2.2° | 0.0° |
| C4 | C5 | N1 | HN1 | 177.8° | 180.0° |
| C3 | C4 | C5 | O1 | 176.7° | 180.0° |
| C3 | C4 | C5 | N1 | 2.9° | 0.0° |
| C4 | C3 | C2 | C6 | 176.9° | 179.9° |
| C4 | C3 | C6 | N1 | 0.8° | 0.0° |
| C4 | C3 | C6 | O2 | 179.4° | 179.9° |
| C4 | C3 | C2 | C1 | 4.0° | 0.0° |
| C4 | C3 | C2 | C7 | 177.5° | 180.0° |
| O1 | C5 | N1 | C6 | 176.3° | 180.0° |
| O1 | C5 | N1 | HN1 | 3.7° | 0.0° |
| C5 | N1 | C6 | C3 | 0.8° | 0.0° |
| C5 | N1 | C6 | HN1 | 180.0° | 179.9° |
| C5 | N1 | C6 | O2 | 177.7° | 179.9° |
| C2 | C3 | C6 | N1 | 178.1° | 180.0° |
| C2 | C3 | C6 | O2 | 3.4° | 0.2° |
| C3 | C2 | C1 | C7 | 178.5° | 180.0° |
| C3 | C2 | C1 | H1 | 175.5° | 180.0° |
| C3 | C2 | C7 | C12 | 128.5° | 90.0° |
| C3 | C2 | C7 | C8 | 56.1° | 90.0° |
| C3 | C6 | N1 | O2 | 178.5° | 179.9° |
| C3 | C6 | N1 | HN1 | 179.2° | 179.9° |
| C6 | C3 | C2 | C1 | 179.1° | 180.0° |
| C6 | C3 | C2 | C7 | 0.6° | 0.1° |
| O2 | C6 | N1 | HN1 | 2.3° | 0.1° |
| C1 | C2 | C7 | C12 | 50.0° | 90.0° |
| C1 | C2 | C7 | C8 | 125.4° | 90.0° |
| C7 | C2 | C1 | H1 | 3.0° | 0.0° |
| C2 | C7 | C12 | C8 | 175.5° | 180.0° |
| C2 | C7 | C12 | C11 | 178.4° | 180.0° |
| C2 | C7 | C12 | H12 | 1.6° | 0.0° |
| C2 | C7 | C8 | C9 | 179.5° | 180.0° |
| C2 | C7 | C8 | H8 | 0.5° | 0.0° |
| C7 | C12 | C11 | H12 | 180.0° | 179.9° |
| C7 | C12 | C11 | C10 | 0.5° | 0.0° |
| C7 | C12 | C11 | H11 | 179.5° | 180.0° |
| C12 | C7 | C8 | C9 | 3.8° | 0.0° |
| C12 | C7 | C8 | H8 | 176.3° | 180.0° |
| C8 | C7 | C12 | C11 | 2.9° | 0.0° |
| C8 | C7 | C12 | H12 | 177.1° | 179.9° |
| C7 | C8 | C9 | C10 | 2.1° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | H9 | 177.9° | 180.0° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 1.4° | 0.0° |
| C12 | C11 | C10 | H10 | 178.6° | 180.0° |
| H12 | C12 | C11 | C10 | 179.5° | 179.9° |
| H12 | C12 | C11 | H11 | 0.5° | 0.1° |
| C11 | C10 | C9 | H10 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.6° | 0.0° |
| C11 | C10 | C9 | H9 | 179.4° | 180.0° |
| H11 | C11 | C10 | C9 | 178.6° | 180.0° |
| H11 | C11 | C10 | H10 | 1.4° | 0.0° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | H8 | 178.0° | 180.0° |
| H10 | C10 | C9 | C8 | 179.4° | 180.0° |
| H10 | C10 | C9 | H9 | 0.6° | 0.0° |
| H9 | C9 | C8 | H8 | 2.0° | 0.0° |
