J0P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | O2 | sing | 1.43Å | 1.42Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| O2 | C6 | sing | 1.36Å | 1.37Å | |
| C6 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | O1 | sing | 1.43Å | 1.43Å | |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | O1 | sing | 1.36Å | 1.40Å | |
| C7 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.45Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C1 | N | sing | 1.46Å | 1.45Å | |
| N | C | sing | 1.35Å | 1.39Å | |
| C | O | doub | 1.22Å | 1.22Å | |
| C | C10 | sing | 1.48Å | 1.49Å | |
| C15 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.42Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | C16 | sing | 1.48Å | 1.48Å | |
| C20 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
| C19 | N1 | doub | 1.32Å | 1.36Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| N1 | C18 | sing | 1.32Å | 1.36Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| N | H13 | sing | 0.97Å | 1.00Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C9 | C8 | 110.5° | 108.3° |
| C9 | O2 | C6 | 114.4° | 116.7° |
| O2 | C9 | H16 | 109.2° | 109.7° |
| O2 | C9 | H17 | 109.2° | 109.7° |
| C9 | C8 | O1 | 108.5° | 108.2° |
| C9 | C8 | H3 | 109.7° | 109.7° |
| C9 | C8 | H4 | 109.7° | 109.8° |
| C8 | C9 | H16 | 109.2° | 109.8° |
| C8 | C9 | H17 | 109.2° | 109.7° |
| O2 | C6 | C5 | 118.3° | 119.3° |
| O2 | C6 | C7 | 119.7° | 120.8° |
| C5 | C6 | C7 | 122.0° | 119.9° |
| C6 | C5 | C4 | 118.9° | 120.0° |
| C6 | C5 | H2 | 120.5° | 120.0° |
| C6 | C7 | O1 | 121.2° | 120.8° |
| C6 | C7 | C2 | 120.1° | 119.8° |
| C8 | O1 | C7 | 117.6° | 116.7° |
| O1 | C8 | H3 | 109.7° | 109.7° |
| O1 | C8 | H4 | 109.7° | 109.7° |
| C5 | C4 | C3 | 120.2° | 120.1° |
| C5 | C4 | H1 | 119.9° | 120.0° |
| C4 | C5 | H2 | 120.5° | 120.0° |
| O1 | C7 | C2 | 118.6° | 119.4° |
| C7 | C2 | C3 | 117.8° | 120.1° |
| C7 | C2 | C1 | 117.1° | 119.9° |
| C4 | C3 | C2 | 121.0° | 120.1° |
| C3 | C4 | H1 | 119.9° | 119.9° |
| C4 | C3 | H18 | 119.5° | 120.0° |
| C3 | C2 | C1 | 125.0° | 119.9° |
| C2 | C3 | H18 | 119.5° | 120.0° |
| C2 | C1 | N | 110.0° | 109.5° |
| C2 | C1 | H14 | 109.4° | 109.5° |
| C2 | C1 | H15 | 109.4° | 109.5° |
| C1 | N | C | 124.3° | 120.0° |
| C1 | N | H13 | 117.8° | 120.0° |
| N | C1 | H14 | 109.4° | 109.5° |
| N | C1 | H15 | 109.3° | 109.5° |
| N | C | O | 122.8° | 120.0° |
| N | C | C10 | 116.6° | 120.0° |
| C | N | H13 | 117.8° | 120.0° |
| O | C | C10 | 120.6° | 120.0° |
| C | C10 | C15 | 121.2° | 120.0° |
| C | C10 | C11 | 118.4° | 120.1° |
| C10 | C15 | C14 | 119.7° | 120.0° |
| C15 | C10 | C11 | 120.3° | 119.9° |
| C10 | C15 | H5 | 120.2° | 119.9° |
| C15 | C14 | C13 | 120.1° | 120.0° |
| C14 | C15 | H5 | 120.2° | 120.0° |
| C15 | C14 | H8 | 120.0° | 120.0° |
| C10 | C11 | C12 | 120.2° | 120.0° |
| C10 | C11 | H12 | 119.9° | 120.0° |
| C14 | C13 | C12 | 118.9° | 120.1° |
| C14 | C13 | C16 | 121.2° | 120.0° |
| C13 | C14 | H8 | 120.0° | 120.0° |
| C11 | C12 | C13 | 120.8° | 120.0° |
| C11 | C12 | H11 | 119.6° | 120.0° |
| C12 | C11 | H12 | 119.9° | 120.0° |
| C12 | C13 | C16 | 119.9° | 119.9° |
| C13 | C12 | H11 | 119.6° | 120.0° |
| C13 | C16 | C20 | 121.8° | 120.9° |
| C13 | C16 | C17 | 119.4° | 120.9° |
| C16 | C20 | C19 | 118.4° | 119.1° |
| C20 | C16 | C17 | 118.8° | 118.2° |
| C16 | C20 | H7 | 120.8° | 120.5° |
| C20 | C19 | N1 | 123.7° | 120.9° |
| C19 | C20 | H7 | 120.8° | 120.5° |
| C20 | C19 | H9 | 118.2° | 119.6° |
| C16 | C17 | C18 | 118.4° | 119.0° |
| C16 | C17 | H6 | 120.8° | 120.5° |
| C19 | N1 | C18 | 117.0° | 122.0° |
| N1 | C19 | H9 | 118.2° | 119.5° |
| C17 | C18 | N1 | 123.6° | 120.9° |
| C18 | C17 | H6 | 120.8° | 120.5° |
| C17 | C18 | H10 | 118.2° | 119.5° |
| N1 | C18 | H10 | 118.2° | 119.5° |
| H3 | C8 | H4 | 109.5° | 109.7° |
| H14 | C1 | H15 | 109.5° | 109.4° |
| H16 | C9 | H17 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C9 | C8 | H16 | 120.2° | 119.7° |
| O2 | C9 | C8 | H17 | 120.2° | 119.7° |
| C9 | O2 | C6 | C5 | 159.0° | 163.0° |
| C9 | O2 | C6 | C7 | 20.8° | 17.3° |
| O2 | C9 | C8 | O1 | 59.5° | 59.7° |
| O2 | C9 | C8 | H3 | 60.4° | 179.4° |
| O2 | C9 | C8 | H4 | 179.3° | 59.9° |
| O2 | C9 | H16 | H17 | 119.5° | 120.6° |
| C8 | C9 | O2 | C6 | 53.0° | 46.2° |
| C9 | C8 | O1 | H3 | 119.9° | 119.7° |
| C9 | C8 | O1 | H4 | 119.9° | 119.7° |
| C9 | C8 | O1 | C7 | 34.7° | 46.2° |
| C9 | C8 | H3 | H4 | 120.4° | 120.7° |
| C8 | C9 | H16 | H17 | 119.5° | 120.6° |
| O2 | C6 | C5 | C7 | 179.8° | 179.7° |
| O2 | C6 | C5 | C4 | 178.6° | 179.6° |
| O2 | C6 | C7 | O1 | 5.2° | 0.5° |
| O2 | C6 | C7 | C2 | 178.5° | 179.6° |
| O2 | C6 | C5 | H2 | 1.4° | 0.4° |
| C6 | O2 | C9 | H16 | 173.2° | 73.5° |
| C6 | O2 | C9 | H17 | 67.2° | 165.9° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | O1 | 175.0° | 179.8° |
| C5 | C6 | C7 | C2 | 1.3° | 0.2° |
| C6 | C5 | C4 | C3 | 0.3° | 0.0° |
| C6 | C5 | C4 | H1 | 179.7° | 179.7° |
| C6 | C7 | O1 | C8 | 3.9° | 17.3° |
| C7 | C6 | C5 | C4 | 1.2° | 0.1° |
| C6 | C7 | O1 | C2 | 176.3° | 179.9° |
| C6 | C7 | C2 | C3 | 0.0° | 0.1° |
| C6 | C7 | C2 | C1 | 177.2° | 179.9° |
| C7 | C6 | C5 | H2 | 178.8° | 179.9° |
| C8 | O1 | C7 | C2 | 172.4° | 162.7° |
| O1 | C8 | H3 | H4 | 120.4° | 120.5° |
| O1 | C8 | C9 | H16 | 179.7° | 60.0° |
| O1 | C8 | C9 | H17 | 60.6° | 179.4° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 1.7° | 0.0° |
| C5 | C4 | C3 | H18 | 178.3° | 179.8° |
| O1 | C7 | C2 | C3 | 176.4° | 179.8° |
| O1 | C7 | C2 | C1 | 0.8° | 0.1° |
| C7 | O1 | C8 | H3 | 85.1° | 165.9° |
| C7 | O1 | C8 | H4 | 154.6° | 73.5° |
| C7 | C2 | C3 | C4 | 1.5° | 0.0° |
| C7 | C2 | C3 | C1 | 177.0° | 180.0° |
| C7 | C2 | C1 | N | 157.5° | 80.0° |
| C7 | C2 | C1 | H14 | 37.4° | 40.0° |
| C7 | C2 | C1 | H15 | 82.4° | 160.0° |
| C7 | C2 | C3 | H18 | 178.5° | 179.7° |
| C4 | C3 | C2 | H18 | 180.0° | 179.8° |
| C4 | C3 | C2 | C1 | 175.4° | 180.0° |
| C3 | C4 | C5 | H2 | 179.7° | 180.0° |
| C3 | C2 | C1 | N | 19.5° | 100.0° |
| C2 | C3 | C4 | H1 | 178.3° | 179.7° |
| C3 | C2 | C1 | H14 | 139.6° | 140.0° |
| C3 | C2 | C1 | H15 | 100.6° | 20.1° |
| C2 | C1 | N | H14 | 120.1° | 120.0° |
| C2 | C1 | N | H15 | 120.1° | 120.0° |
| C2 | C1 | N | C | 112.0° | 180.0° |
| C2 | C1 | N | H13 | 67.9° | 0.1° |
| C2 | C1 | H14 | H15 | 119.8° | 120.0° |
| C1 | C2 | C3 | H18 | 4.6° | 0.2° |
| C1 | N | C | H13 | 180.0° | 179.9° |
| C1 | N | C | O | 3.6° | 0.0° |
| C1 | N | C | C10 | 177.9° | 180.0° |
| N | C1 | H14 | H15 | 119.7° | 120.0° |
| N | C | O | C10 | 178.4° | 180.0° |
| N | C | C10 | C15 | 35.2° | 0.3° |
| N | C | C10 | C11 | 146.8° | 180.0° |
| C | N | C1 | H14 | 8.1° | 60.0° |
| C | N | C1 | H15 | 127.9° | 60.0° |
| O | C | C10 | C15 | 143.3° | 179.7° |
| O | C | C10 | C11 | 34.7° | 0.0° |
| O | C | N | H13 | 176.4° | 179.9° |
| C | C10 | C15 | C11 | 177.9° | 179.6° |
| C | C10 | C15 | C14 | 176.2° | 179.7° |
| C | C10 | C11 | C12 | 177.2° | 179.7° |
| C | C10 | C15 | H5 | 3.8° | 0.4° |
| C | C10 | C11 | H12 | 2.8° | 0.4° |
| C10 | C | N | H13 | 2.1° | 0.1° |
| C10 | C15 | C14 | H5 | 180.0° | 179.9° |
| C10 | C15 | C14 | C13 | 0.5° | 0.0° |
| C15 | C10 | C11 | C12 | 0.8° | 0.1° |
| C10 | C15 | C14 | H8 | 179.5° | 179.9° |
| C15 | C10 | C11 | H12 | 179.2° | 180.0° |
| C14 | C15 | C10 | C11 | 1.8° | 0.1° |
| C15 | C14 | C13 | H8 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 1.7° | 0.0° |
| C15 | C14 | C13 | C16 | 179.7° | 180.0° |
| C10 | C11 | C12 | H12 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 1.5° | 0.0° |
| C11 | C10 | C15 | H5 | 178.3° | 180.0° |
| C10 | C11 | C12 | H11 | 178.5° | 180.0° |
| C14 | C13 | C12 | C11 | 2.7° | 0.0° |
| C14 | C13 | C12 | C16 | 178.7° | 180.0° |
| C14 | C13 | C16 | C20 | 27.9° | 0.0° |
| C14 | C13 | C16 | C17 | 151.8° | 180.0° |
| C13 | C14 | C15 | H5 | 179.5° | 180.0° |
| C14 | C13 | C12 | H11 | 177.3° | 180.0° |
| C11 | C12 | C13 | H11 | 180.0° | 180.0° |
| C11 | C12 | C13 | C16 | 178.6° | 180.0° |
| C12 | C13 | C16 | C20 | 150.8° | 180.0° |
| C12 | C13 | C16 | C17 | 29.6° | 0.0° |
| C12 | C13 | C14 | H8 | 178.3° | 179.9° |
| C13 | C12 | C11 | H12 | 178.5° | 180.0° |
| C13 | C16 | C20 | C17 | 179.7° | 180.0° |
| C13 | C16 | C20 | C19 | 179.7° | 180.0° |
| C13 | C16 | C17 | C18 | 177.8° | 180.0° |
| C13 | C16 | C17 | H6 | 2.1° | 0.0° |
| C13 | C16 | C20 | H7 | 0.3° | 0.0° |
| C16 | C13 | C14 | H8 | 0.3° | 0.0° |
| C16 | C13 | C12 | H11 | 1.3° | 0.0° |
| C16 | C20 | C19 | H7 | 180.0° | 180.0° |
| C16 | C20 | C19 | N1 | 1.2° | 0.1° |
| C20 | C16 | C17 | C18 | 2.5° | 0.1° |
| C20 | C16 | C17 | H6 | 177.6° | 180.0° |
| C16 | C20 | C19 | H9 | 178.8° | 179.9° |
| C19 | C20 | C16 | C17 | 0.6° | 0.1° |
| C20 | C19 | N1 | H9 | 180.0° | 179.9° |
| C20 | C19 | N1 | C18 | 1.0° | 0.1° |
| C16 | C17 | C18 | H6 | 180.0° | 180.0° |
| C16 | C17 | C18 | N1 | 2.7° | 0.0° |
| C17 | C16 | C20 | H7 | 179.4° | 180.0° |
| C16 | C17 | C18 | H10 | 177.2° | 179.9° |
| C19 | N1 | C18 | C17 | 1.0° | 0.1° |
| N1 | C19 | C20 | H7 | 178.8° | 180.0° |
| C19 | N1 | C18 | H10 | 179.0° | 179.9° |
| C17 | C18 | N1 | H10 | 180.0° | 180.0° |
| N1 | C18 | C17 | H6 | 177.3° | 180.0° |
| C18 | N1 | C19 | H9 | 179.0° | 179.9° |
| H1 | C4 | C5 | H2 | 0.3° | 0.3° |
| H1 | C4 | C3 | H18 | 1.7° | 0.1° |
| H3 | C8 | C9 | H16 | 59.8° | 59.7° |
| H3 | C8 | C9 | H17 | 179.5° | 60.9° |
| H4 | C8 | C9 | H16 | 60.5° | 179.6° |
| H4 | C8 | C9 | H17 | 59.2° | 59.7° |
| H5 | C15 | C14 | H8 | 0.5° | 0.0° |
| H6 | C17 | C18 | H10 | 2.8° | 0.0° |
| H7 | C20 | C19 | H9 | 1.2° | 0.1° |
| H11 | C12 | C11 | H12 | 1.5° | 0.0° |
| H13 | N | C1 | H14 | 172.0° | 119.9° |
| H13 | N | C1 | H15 | 52.1° | 120.1° |
