824
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C19 | sing | 1.36Å | 1.32Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C19 | C20 | sing | 1.39Å | 1.43Å | Aromatic |
| C19 | C17 | doub | 1.38Å | 1.42Å | Aromatic |
| C20 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C18 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C16 | C15 | doub | 1.40Å | 1.46Å | Aromatic |
| C16 | N2 | sing | 1.38Å | 1.36Å | Aromatic |
| C15 | C17 | sing | 1.39Å | 1.42Å | Aromatic |
| C15 | C13 | sing | 1.47Å | 1.46Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | sing | 1.41Å | 1.46Å | Aromatic |
| C13 | C4 | doub | 1.40Å | 1.43Å | Aromatic |
| C14 | N2 | sing | 1.38Å | 1.36Å | Aromatic |
| C14 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| C4 | C5 | sing | 1.48Å | 1.45Å | |
| C4 | C3 | sing | 1.41Å | 1.44Å | Aromatic |
| C5 | O1 | doub | 1.21Å | 1.26Å | |
| C5 | N1 | sing | 1.35Å | 1.34Å | |
| C3 | C6 | sing | 1.47Å | 1.47Å | |
| C3 | C2 | doub | 1.40Å | 1.46Å | Aromatic |
| C6 | O2 | doub | 1.21Å | 1.27Å | |
| C6 | N1 | sing | 1.35Å | 1.36Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C2 | C1 | sing | 1.39Å | 1.43Å | Aromatic |
| C2 | C7 | sing | 1.48Å | 1.47Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.42Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | O3 | HO3 | 116.2° | 106.8° |
| O3 | C19 | C20 | 116.3° | 119.9° |
| O3 | C19 | C17 | 123.9° | 119.9° |
| C20 | C19 | C17 | 119.8° | 120.1° |
| C19 | C20 | C18 | 124.2° | 120.5° |
| C19 | C20 | H20 | 119.2° | 119.7° |
| C19 | C17 | C15 | 115.6° | 119.7° |
| C19 | C17 | H17 | 122.1° | 120.2° |
| C18 | C20 | H20 | 116.6° | 119.7° |
| C20 | C18 | C16 | 117.6° | 120.2° |
| C20 | C18 | H18 | 121.2° | 120.0° |
| C16 | C18 | H18 | 121.2° | 119.9° |
| C18 | C16 | C15 | 118.3° | 119.4° |
| C18 | C16 | N2 | 132.1° | 132.2° |
| C15 | C16 | N2 | 109.5° | 108.4° |
| C16 | C15 | C17 | 124.4° | 120.0° |
| C16 | C15 | C13 | 102.3° | 106.6° |
| C16 | N2 | C14 | 113.3° | 110.3° |
| C16 | N2 | HN2 | 123.3° | 124.8° |
| C17 | C15 | C13 | 133.3° | 133.4° |
| C15 | C17 | H17 | 122.3° | 120.1° |
| C15 | C13 | C14 | 110.4° | 106.4° |
| C15 | C13 | C4 | 133.0° | 133.6° |
| C14 | C13 | C4 | 116.6° | 119.9° |
| C13 | C14 | N2 | 104.4° | 108.3° |
| C13 | C14 | C1 | 123.4° | 119.9° |
| C13 | C4 | C5 | 133.8° | 134.3° |
| C13 | C4 | C3 | 119.9° | 119.8° |
| N2 | C14 | C1 | 132.1° | 131.9° |
| C14 | N2 | HN2 | 123.4° | 124.9° |
| C14 | C1 | C2 | 120.7° | 120.4° |
| C14 | C1 | H1 | 119.0° | 119.8° |
| C5 | C4 | C3 | 106.2° | 105.9° |
| C4 | C5 | O1 | 126.6° | 125.7° |
| C4 | C5 | N1 | 112.7° | 108.5° |
| C4 | C3 | C6 | 101.7° | 106.0° |
| C4 | C3 | C2 | 122.7° | 119.9° |
| O1 | C5 | N1 | 120.5° | 125.8° |
| C5 | N1 | C6 | 105.0° | 111.0° |
| C5 | N1 | HN1 | 127.1° | 124.5° |
| C6 | C3 | C2 | 135.4° | 134.1° |
| C3 | C6 | O2 | 122.8° | 125.7° |
| C3 | C6 | N1 | 114.3° | 108.6° |
| C3 | C2 | C1 | 116.5° | 120.1° |
| C3 | C2 | C7 | 123.4° | 120.0° |
| O2 | C6 | N1 | 122.8° | 125.7° |
| C6 | N1 | HN1 | 127.9° | 124.5° |
| C1 | C2 | C7 | 120.0° | 120.0° |
| C2 | C1 | H1 | 120.3° | 119.8° |
| C2 | C7 | C8 | 119.0° | 120.1° |
| C2 | C7 | C12 | 119.3° | 120.2° |
| C8 | C7 | C12 | 121.3° | 119.7° |
| C7 | C8 | C9 | 120.4° | 119.8° |
| C7 | C8 | H8 | 119.7° | 120.1° |
| C7 | C12 | C11 | 117.0° | 119.9° |
| C7 | C12 | H12 | 121.0° | 120.0° |
| C9 | C8 | H8 | 119.9° | 120.1° |
| C8 | C9 | C10 | 116.9° | 120.2° |
| C8 | C9 | H9 | 122.5° | 119.9° |
| C10 | C9 | H9 | 120.7° | 119.9° |
| C9 | C10 | C11 | 122.4° | 120.3° |
| C9 | C10 | H10 | 119.5° | 119.9° |
| C11 | C10 | H10 | 118.1° | 119.8° |
| C10 | C11 | C12 | 121.7° | 120.1° |
| C10 | C11 | H11 | 117.8° | 120.0° |
| C12 | C11 | H11 | 120.5° | 119.9° |
| C11 | C12 | H12 | 122.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C19 | C20 | C17 | 178.2° | 179.8° |
| O3 | C19 | C20 | C18 | 178.2° | 180.0° |
| O3 | C19 | C20 | H20 | 1.9° | 0.0° |
| O3 | C19 | C17 | C15 | 179.7° | 179.8° |
| O3 | C19 | C17 | H17 | 0.3° | 0.2° |
| HO3 | O3 | C19 | C20 | 180.0° | 90.0° |
| HO3 | O3 | C19 | C17 | 1.8° | 90.2° |
| C19 | C20 | C18 | H20 | 180.0° | 180.0° |
| C19 | C20 | C18 | C16 | 2.9° | 0.0° |
| C19 | C20 | C18 | H18 | 177.0° | 179.9° |
| C20 | C19 | C17 | C15 | 2.2° | 0.4° |
| C20 | C19 | C17 | H17 | 177.8° | 179.6° |
| C17 | C19 | C20 | C18 | 0.1° | 0.2° |
| C17 | C19 | C20 | H20 | 179.9° | 179.8° |
| C19 | C17 | C15 | C16 | 1.8° | 0.5° |
| C19 | C17 | C15 | H17 | 180.0° | 179.9° |
| C19 | C17 | C15 | C13 | 178.7° | 179.9° |
| C20 | C18 | C16 | H18 | 180.0° | 179.9° |
| C20 | C18 | C16 | C15 | 3.2° | 0.0° |
| C20 | C18 | C16 | N2 | 178.6° | 180.0° |
| H20 | C20 | C18 | C16 | 177.1° | 180.0° |
| H20 | C20 | C18 | H18 | 3.0° | 0.1° |
| C18 | C16 | C15 | N2 | 176.3° | 180.0° |
| C18 | C16 | C15 | C17 | 1.0° | 0.2° |
| C18 | C16 | C15 | C13 | 178.7° | 180.0° |
| C18 | C16 | N2 | C14 | 177.7° | 180.0° |
| C18 | C16 | N2 | HN2 | 2.3° | 0.0° |
| H18 | C18 | C16 | C15 | 176.7° | 179.9° |
| H18 | C18 | C16 | N2 | 1.4° | 0.1° |
| C16 | C15 | C17 | C13 | 179.5° | 179.7° |
| C16 | C15 | C17 | H17 | 178.2° | 179.6° |
| C16 | C15 | C13 | C14 | 1.9° | 0.0° |
| C16 | C15 | C13 | C4 | 179.2° | 179.9° |
| C15 | C16 | N2 | C14 | 2.1° | 0.0° |
| C15 | C16 | N2 | HN2 | 177.9° | 180.0° |
| N2 | C16 | C15 | C17 | 177.3° | 179.8° |
| N2 | C16 | C15 | C13 | 2.4° | 0.0° |
| C16 | N2 | C14 | C13 | 0.8° | 0.0° |
| C16 | N2 | C14 | HN2 | 180.0° | 180.0° |
| C16 | N2 | C14 | C1 | 176.1° | 180.0° |
| C17 | C15 | C13 | C14 | 177.7° | 179.7° |
| C17 | C15 | C13 | C4 | 1.2° | 0.2° |
| C13 | C15 | C17 | H17 | 1.4° | 0.1° |
| C15 | C13 | C14 | C4 | 179.1° | 180.0° |
| C15 | C13 | C14 | N2 | 0.8° | 0.0° |
| C15 | C13 | C14 | C1 | 178.1° | 180.0° |
| C15 | C13 | C4 | C5 | 2.4° | 0.1° |
| C15 | C13 | C4 | C3 | 178.6° | 180.0° |
| C13 | C14 | N2 | C1 | 177.0° | 179.9° |
| C13 | C14 | N2 | HN2 | 179.2° | 180.0° |
| C14 | C13 | C4 | C5 | 176.5° | 180.0° |
| C14 | C13 | C4 | C3 | 0.3° | 0.1° |
| C13 | C14 | C1 | C2 | 2.2° | 0.1° |
| C13 | C14 | C1 | H1 | 177.8° | 180.0° |
| C4 | C13 | C14 | N2 | 179.9° | 179.9° |
| C4 | C13 | C14 | C1 | 2.8° | 0.0° |
| C13 | C4 | C5 | C3 | 176.6° | 179.9° |
| C13 | C4 | C5 | O1 | 7.6° | 0.1° |
| C13 | C4 | C5 | N1 | 177.6° | 179.9° |
| C13 | C4 | C3 | C6 | 179.5° | 180.0° |
| C13 | C4 | C3 | C2 | 3.9° | 0.1° |
| N2 | C14 | C1 | C2 | 178.7° | 180.0° |
| N2 | C14 | C1 | H1 | 1.3° | 0.0° |
| C1 | C14 | N2 | HN2 | 3.8° | 0.1° |
| C14 | C1 | C2 | C3 | 1.4° | 0.0° |
| C14 | C1 | C2 | H1 | 180.0° | 180.0° |
| C14 | C1 | C2 | C7 | 178.4° | 180.0° |
| C4 | C5 | O1 | N1 | 174.4° | 180.0° |
| C5 | C4 | C3 | C6 | 2.3° | 0.0° |
| C5 | C4 | C3 | C2 | 178.9° | 180.0° |
| C4 | C5 | N1 | C6 | 0.9° | 0.0° |
| C4 | C5 | N1 | HN1 | 179.1° | 180.0° |
| C3 | C4 | C5 | O1 | 175.8° | 180.0° |
| C3 | C4 | C5 | N1 | 1.0° | 0.0° |
| C4 | C3 | C6 | C2 | 175.9° | 179.9° |
| C4 | C3 | C6 | O2 | 178.5° | 180.0° |
| C4 | C3 | C6 | N1 | 3.1° | 0.0° |
| C4 | C3 | C2 | C1 | 4.5° | 0.0° |
| C4 | C3 | C2 | C7 | 178.6° | 179.9° |
| O1 | C5 | N1 | C6 | 174.2° | 180.0° |
| O1 | C5 | N1 | HN1 | 5.8° | 0.0° |
| C5 | N1 | C6 | C3 | 2.5° | 0.0° |
| C5 | N1 | C6 | O2 | 178.0° | 180.0° |
| C5 | N1 | C6 | HN1 | 180.0° | 180.0° |
| C3 | C6 | O2 | N1 | 175.0° | 180.0° |
| C3 | C6 | N1 | HN1 | 177.5° | 180.0° |
| C6 | C3 | C2 | C1 | 179.7° | 179.9° |
| C6 | C3 | C2 | C7 | 3.4° | 0.0° |
| C2 | C3 | C6 | O2 | 5.5° | 0.1° |
| C2 | C3 | C6 | N1 | 179.0° | 180.0° |
| C3 | C2 | C1 | C7 | 177.0° | 180.0° |
| C3 | C2 | C1 | H1 | 178.6° | 180.0° |
| C3 | C2 | C7 | C8 | 55.5° | 130.0° |
| C3 | C2 | C7 | C12 | 132.2° | 50.2° |
| O2 | C6 | N1 | HN1 | 2.0° | 0.0° |
| C1 | C2 | C7 | C8 | 127.8° | 50.0° |
| C1 | C2 | C7 | C12 | 44.5° | 129.7° |
| C7 | C2 | C1 | H1 | 1.6° | 0.0° |
| C2 | C7 | C8 | C12 | 172.1° | 179.7° |
| C2 | C7 | C8 | C9 | 179.3° | 180.0° |
| C2 | C7 | C8 | H8 | 0.7° | 0.0° |
| C2 | C7 | C12 | C11 | 176.3° | 179.7° |
| C2 | C7 | C12 | H12 | 3.6° | 0.2° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 6.5° | 0.0° |
| C7 | C8 | C9 | H9 | 173.5° | 180.0° |
| C8 | C7 | C12 | C11 | 4.2° | 0.6° |
| C8 | C7 | C12 | H12 | 175.7° | 180.0° |
| C12 | C7 | C8 | C9 | 7.1° | 0.3° |
| C12 | C7 | C8 | H8 | 172.9° | 179.8° |
| C7 | C12 | C11 | C10 | 1.1° | 0.6° |
| C7 | C12 | C11 | H12 | 180.0° | 179.5° |
| C7 | C12 | C11 | H11 | 178.8° | 179.7° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 3.5° | 0.0° |
| C8 | C9 | C10 | H10 | 176.5° | 180.0° |
| H8 | C8 | C9 | C10 | 173.5° | 180.0° |
| H8 | C8 | C9 | H9 | 6.5° | 0.1° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.9° | 0.3° |
| C9 | C10 | C11 | H11 | 179.1° | 179.9° |
| H9 | C9 | C10 | C11 | 176.5° | 180.0° |
| H9 | C9 | C10 | H10 | 3.5° | 0.1° |
| C10 | C11 | C12 | H11 | 180.0° | 179.8° |
| C10 | C11 | C12 | H12 | 178.8° | 180.0° |
| H10 | C10 | C11 | C12 | 179.1° | 179.8° |
| H10 | C10 | C11 | H11 | 0.9° | 0.0° |
| H11 | C11 | C12 | H12 | 1.2° | 0.2° |
