JN0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C3 | sing | 1.36Å | 1.36Å | |
| C3 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | O3 | sing | 1.36Å | 1.35Å | |
| C1 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | O1 | sing | 1.35Å | 1.37Å | |
| C6 | C9 | sing | 1.47Å | 1.45Å | |
| O1 | C7 | sing | 1.33Å | 1.36Å | |
| C9 | O2 | doub | 1.22Å | 1.25Å | |
| C9 | C8 | sing | 1.48Å | 1.45Å | |
| C7 | C8 | doub | 1.36Å | 1.34Å | |
| C8 | C10 | sing | 1.48Å | 1.49Å | |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C18 | sing | 1.51Å | 1.50Å | |
| C12 | C16 | sing | 1.51Å | 1.51Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | O5 | sing | 1.36Å | 1.37Å | |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C18 | C17 | doub | 1.31Å | 1.32Å | |
| C18 | C19 | sing | 1.51Å | 1.50Å | |
| C13 | O6 | sing | 1.36Å | 1.36Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| O3 | H15 | sing | 0.97Å | 0.95Å | |
| O4 | H16 | sing | 0.97Å | 0.95Å | |
| O5 | H17 | sing | 0.97Å | 0.95Å | |
| O6 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C3 | C2 | 118.9° | 119.5° |
| O4 | C3 | C4 | 120.2° | 119.6° |
| C3 | O4 | H16 | 109.5° | 114.0° |
| C2 | C3 | C4 | 120.9° | 120.8° |
| C3 | C2 | C1 | 119.8° | 120.0° |
| C3 | C2 | H11 | 120.1° | 120.0° |
| C3 | C4 | C5 | 117.8° | 120.1° |
| C3 | C4 | H1 | 121.1° | 119.9° |
| C2 | C1 | O3 | 120.6° | 120.2° |
| C2 | C1 | C6 | 121.0° | 119.4° |
| C1 | C2 | H11 | 120.1° | 120.0° |
| C4 | C5 | C6 | 123.5° | 119.1° |
| C4 | C5 | O1 | 116.5° | 120.4° |
| C5 | C4 | H1 | 121.1° | 120.0° |
| O3 | C1 | C6 | 118.4° | 120.3° |
| C1 | O3 | H15 | 109.5° | 114.0° |
| C1 | C6 | C5 | 117.1° | 120.5° |
| C1 | C6 | C9 | 121.2° | 121.4° |
| C6 | C5 | O1 | 120.0° | 120.5° |
| C5 | C6 | C9 | 121.8° | 118.1° |
| C5 | O1 | C7 | 118.2° | 121.3° |
| C6 | C9 | O2 | 122.0° | 122.1° |
| C6 | C9 | C8 | 115.2° | 115.8° |
| O1 | C7 | C8 | 126.4° | 123.1° |
| O1 | C7 | H3 | 116.8° | 118.5° |
| O2 | C9 | C8 | 122.8° | 122.2° |
| C9 | C8 | C7 | 118.3° | 118.1° |
| C9 | C8 | C10 | 119.9° | 120.9° |
| C7 | C8 | C10 | 121.7° | 121.0° |
| C8 | C7 | H3 | 116.8° | 118.4° |
| C8 | C10 | C11 | 120.4° | 120.0° |
| C8 | C10 | C15 | 120.9° | 120.1° |
| C11 | C10 | C15 | 118.6° | 119.9° |
| C10 | C11 | C12 | 122.0° | 120.0° |
| C10 | C11 | H2 | 119.0° | 120.0° |
| C10 | C15 | C14 | 120.2° | 119.9° |
| C10 | C15 | H4 | 119.9° | 120.1° |
| C11 | C12 | C16 | 120.7° | 120.0° |
| C11 | C12 | C13 | 118.2° | 120.1° |
| C12 | C11 | H2 | 119.0° | 120.0° |
| C15 | C14 | C13 | 120.2° | 120.0° |
| C15 | C14 | O5 | 121.3° | 120.0° |
| C14 | C15 | H4 | 119.9° | 120.1° |
| C20 | C18 | C17 | 122.6° | 120.0° |
| C20 | C18 | C19 | 114.9° | 120.0° |
| C18 | C20 | H12 | 109.5° | 109.5° |
| C18 | C20 | H13 | 109.5° | 109.5° |
| C18 | C20 | H14 | 109.5° | 109.4° |
| C16 | C12 | C13 | 121.1° | 119.9° |
| C12 | C16 | C17 | 114.4° | 109.5° |
| C12 | C16 | H5 | 108.2° | 109.5° |
| C12 | C16 | H6 | 108.2° | 109.5° |
| C12 | C13 | C14 | 120.7° | 120.1° |
| C12 | C13 | O6 | 120.9° | 119.9° |
| C13 | C14 | O5 | 118.5° | 120.0° |
| C14 | C13 | O6 | 118.3° | 120.0° |
| C14 | O5 | H17 | 109.5° | 114.0° |
| C16 | C17 | C18 | 127.3° | 120.0° |
| C17 | C16 | H5 | 108.2° | 109.5° |
| C17 | C16 | H6 | 108.2° | 109.5° |
| C16 | C17 | H7 | 116.4° | 120.0° |
| C17 | C18 | C19 | 122.5° | 120.0° |
| C18 | C17 | H7 | 116.4° | 120.0° |
| C18 | C19 | H8 | 109.5° | 109.5° |
| C18 | C19 | H9 | 109.5° | 109.5° |
| C18 | C19 | H10 | 109.5° | 109.5° |
| C13 | O6 | H18 | 109.5° | 114.1° |
| H5 | C16 | H6 | 109.5° | 109.4° |
| H8 | C19 | H9 | 109.4° | 109.5° |
| H8 | C19 | H10 | 109.5° | 109.5° |
| H9 | C19 | H10 | 109.5° | 109.5° |
| H12 | C20 | H13 | 109.4° | 109.5° |
| H12 | C20 | H14 | 109.4° | 109.5° |
| H13 | C20 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C3 | C2 | C4 | 178.9° | 179.4° |
| O4 | C3 | C2 | C1 | 179.5° | 179.8° |
| O4 | C3 | C4 | C5 | 179.5° | 179.5° |
| O4 | C3 | C4 | H1 | 0.5° | 0.3° |
| O4 | C3 | C2 | H11 | 0.5° | 0.4° |
| C3 | C2 | C1 | H11 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 1.6° | 0.1° |
| C3 | C2 | C1 | O3 | 179.2° | 179.9° |
| C3 | C2 | C1 | C6 | 0.9° | 0.7° |
| C2 | C3 | C4 | H1 | 178.4° | 179.7° |
| C2 | C3 | O4 | H16 | 180.0° | 90.0° |
| C4 | C3 | C2 | C1 | 1.6° | 0.8° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 1.0° | 0.6° |
| C3 | C4 | C5 | O1 | 179.4° | 179.0° |
| C4 | C3 | C2 | H11 | 178.4° | 179.8° |
| C4 | C3 | O4 | H16 | 1.1° | 89.4° |
| C2 | C1 | O3 | C6 | 179.9° | 179.4° |
| C2 | C1 | C6 | C5 | 0.3° | 0.0° |
| C2 | C1 | C6 | C9 | 179.8° | 179.8° |
| C2 | C1 | O3 | H15 | 179.9° | 89.4° |
| C4 | C5 | C6 | C1 | 0.4° | 0.7° |
| C4 | C5 | C6 | O1 | 179.6° | 179.6° |
| C4 | C5 | C6 | C9 | 179.9° | 179.2° |
| C4 | C5 | O1 | C7 | 179.3° | 164.5° |
| O3 | C1 | C6 | C5 | 179.8° | 179.4° |
| O3 | C1 | C6 | C9 | 0.2° | 0.8° |
| O3 | C1 | C2 | H11 | 0.8° | 0.5° |
| C1 | C6 | C5 | C9 | 179.5° | 179.8° |
| C1 | C6 | C5 | O1 | 179.9° | 178.9° |
| C1 | C6 | C9 | O2 | 0.1° | 12.6° |
| C1 | C6 | C9 | C8 | 179.9° | 167.4° |
| C6 | C1 | C2 | H11 | 179.1° | 179.8° |
| C6 | C1 | O3 | H15 | 0.2° | 89.9° |
| C6 | C5 | O1 | C7 | 1.0° | 15.9° |
| C5 | C6 | C9 | O2 | 179.6° | 167.6° |
| C5 | C6 | C9 | C8 | 0.4° | 12.4° |
| C6 | C5 | C4 | H1 | 179.0° | 179.6° |
| O1 | C5 | C6 | C9 | 0.5° | 1.2° |
| C5 | O1 | C7 | C8 | 1.6° | 15.9° |
| O1 | C5 | C4 | H1 | 0.6° | 0.8° |
| C5 | O1 | C7 | H3 | 178.4° | 164.1° |
| C6 | C9 | O2 | C8 | 179.9° | 180.0° |
| C6 | C9 | C8 | C7 | 0.8° | 12.8° |
| C6 | C9 | C8 | C10 | 178.9° | 167.2° |
| O1 | C7 | C8 | C9 | 1.5° | 0.8° |
| O1 | C7 | C8 | H3 | 180.0° | 180.0° |
| O1 | C7 | C8 | C10 | 179.6° | 179.2° |
| O2 | C9 | C8 | C7 | 179.2° | 167.2° |
| O2 | C9 | C8 | C10 | 1.0° | 12.8° |
| C9 | C8 | C7 | C10 | 178.1° | 180.0° |
| C9 | C8 | C10 | C11 | 45.9° | 115.0° |
| C9 | C8 | C10 | C15 | 129.8° | 65.0° |
| C9 | C8 | C7 | H3 | 178.5° | 179.2° |
| C7 | C8 | C10 | C11 | 136.0° | 65.0° |
| C7 | C8 | C10 | C15 | 48.3° | 115.0° |
| C8 | C10 | C11 | C15 | 175.8° | 180.0° |
| C8 | C10 | C11 | C12 | 179.0° | 179.8° |
| C8 | C10 | C15 | C14 | 178.6° | 180.0° |
| C8 | C10 | C11 | H2 | 1.0° | 0.3° |
| C10 | C8 | C7 | H3 | 0.4° | 0.8° |
| C8 | C10 | C15 | H4 | 1.4° | 0.0° |
| C10 | C11 | C12 | H2 | 180.0° | 180.0° |
| C11 | C10 | C15 | C14 | 2.8° | 0.0° |
| C10 | C11 | C12 | C16 | 178.1° | 180.0° |
| C10 | C11 | C12 | C13 | 2.0° | 0.5° |
| C11 | C10 | C15 | H4 | 177.2° | 180.0° |
| C15 | C10 | C11 | C12 | 3.2° | 0.3° |
| C10 | C15 | C14 | H4 | 180.0° | 180.0° |
| C10 | C15 | C14 | C13 | 1.3° | 0.0° |
| C10 | C15 | C14 | O5 | 178.7° | 179.7° |
| C15 | C10 | C11 | H2 | 176.8° | 179.7° |
| C11 | C12 | C16 | C13 | 179.9° | 179.5° |
| C11 | C12 | C13 | C14 | 0.4° | 0.5° |
| C11 | C12 | C16 | C17 | 121.4° | 100.0° |
| C11 | C12 | C13 | O6 | 179.7° | 179.5° |
| C11 | C12 | C16 | H5 | 117.9° | 140.0° |
| C11 | C12 | C16 | H6 | 0.6° | 20.0° |
| C15 | C14 | C13 | C12 | 0.1° | 0.3° |
| C15 | C14 | C13 | O5 | 180.0° | 179.7° |
| C15 | C14 | C13 | O6 | 179.9° | 179.7° |
| C15 | C14 | O5 | H17 | 180.0° | 90.3° |
| C20 | C18 | C17 | C16 | 6.1° | 173.8° |
| C20 | C18 | C17 | C19 | 179.5° | 179.9° |
| C20 | C18 | C17 | H7 | 173.9° | 6.2° |
| C20 | C18 | C19 | H8 | 180.0° | 95.0° |
| C20 | C18 | C19 | H9 | 60.0° | 25.0° |
| C20 | C18 | C19 | H10 | 60.0° | 145.0° |
| C18 | C20 | H12 | H13 | 120.0° | 120.0° |
| C18 | C20 | H12 | H14 | 120.0° | 119.9° |
| C18 | C20 | H13 | H14 | 120.0° | 120.0° |
| C16 | C12 | C13 | C14 | 179.7° | 180.0° |
| C12 | C16 | C17 | H5 | 120.7° | 120.0° |
| C12 | C16 | C17 | H6 | 120.7° | 120.0° |
| C12 | C16 | C17 | C18 | 134.6° | 126.2° |
| C16 | C12 | C13 | O6 | 0.2° | 0.0° |
| C16 | C12 | C11 | H2 | 1.9° | 0.0° |
| C12 | C16 | H5 | H6 | 117.8° | 120.0° |
| C12 | C16 | C17 | H7 | 45.4° | 53.7° |
| C12 | C13 | C14 | O6 | 179.8° | 180.0° |
| C12 | C13 | C14 | O5 | 179.9° | 180.0° |
| C13 | C12 | C16 | C17 | 58.5° | 80.5° |
| C13 | C12 | C11 | H2 | 178.0° | 179.5° |
| C13 | C12 | C16 | H5 | 62.2° | 39.5° |
| C13 | C12 | C16 | H6 | 179.3° | 159.5° |
| C12 | C13 | O6 | H18 | 180.0° | 90.0° |
| C13 | C14 | C15 | H4 | 178.7° | 180.0° |
| C13 | C14 | O5 | H17 | 0.1° | 89.9° |
| C14 | C13 | O6 | H18 | 0.2° | 90.0° |
| O5 | C14 | C13 | O6 | 0.1° | 0.0° |
| O5 | C14 | C15 | H4 | 1.2° | 0.3° |
| C16 | C17 | C18 | H7 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 173.5° | 6.3° |
| C17 | C16 | H5 | H6 | 117.8° | 120.0° |
| C18 | C17 | C16 | H5 | 104.7° | 113.8° |
| C18 | C17 | C16 | H6 | 13.9° | 6.2° |
| C17 | C18 | C19 | H8 | 0.4° | 85.0° |
| C17 | C18 | C19 | H9 | 119.6° | 155.0° |
| C17 | C18 | C19 | H10 | 120.4° | 35.0° |
| C17 | C18 | C20 | H12 | 180.0° | 89.9° |
| C17 | C18 | C20 | H13 | 60.0° | 150.0° |
| C17 | C18 | C20 | H14 | 60.0° | 30.0° |
| C19 | C18 | C17 | H7 | 6.5° | 173.8° |
| C18 | C19 | H8 | H9 | 120.0° | 120.0° |
| C18 | C19 | H8 | H10 | 120.0° | 120.0° |
| C18 | C19 | H9 | H10 | 120.0° | 120.0° |
| C19 | C18 | C20 | H12 | 0.4° | 90.0° |
| C19 | C18 | C20 | H13 | 119.6° | 30.0° |
| C19 | C18 | C20 | H14 | 120.4° | 150.0° |
| H5 | C16 | C17 | H7 | 75.3° | 66.3° |
| H6 | C16 | C17 | H7 | 166.1° | 173.7° |
| H8 | C19 | H9 | H10 | 120.0° | 120.0° |
| H12 | C20 | H13 | H14 | 119.9° | 120.0° |
