1JN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C3 | sing | 1.36Å | 1.37Å | |
| O2 | C1 | sing | 1.43Å | 1.43Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C3 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C22 | sing | 1.51Å | 1.51Å | |
| C22 | N21 | sing | 1.46Å | 1.46Å | |
| C17 | C19 | sing | 1.51Å | 1.51Å | |
| C17 | C15 | sing | 1.54Å | 1.53Å | |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| N21 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| N21 | C12 | sing | 1.36Å | 1.36Å | Aromatic |
| C13 | C10 | doub | 1.41Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.55Å | 1.52Å | |
| C12 | N11 | doub | 1.30Å | 1.31Å | Aromatic |
| C18 | C16 | sing | 1.51Å | 1.50Å | |
| C18 | C14 | doub | 1.37Å | 1.40Å | Aromatic |
| C10 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | N11 | sing | 1.36Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | O2 | C1 | 117.9° | 117.0° |
| O2 | C3 | C5 | 115.4° | 120.0° |
| O2 | C3 | C4 | 123.7° | 120.1° |
| O2 | C1 | H14 | 109.5° | 109.5° |
| O2 | C1 | H15 | 109.5° | 109.5° |
| O2 | C1 | H16 | 109.4° | 109.5° |
| C6 | C5 | C3 | 121.6° | 120.0° |
| C6 | C5 | C7 | 120.5° | 120.1° |
| C5 | C6 | H2 | 109.5° | 109.5° |
| C5 | C6 | H3 | 109.5° | 109.5° |
| C5 | C6 | H4 | 109.5° | 109.4° |
| C5 | C3 | C4 | 120.9° | 119.9° |
| C3 | C5 | C7 | 117.9° | 119.9° |
| C3 | C4 | C8 | 119.5° | 120.0° |
| C3 | C4 | H1 | 120.2° | 120.1° |
| C5 | C7 | C9 | 122.3° | 120.1° |
| C5 | C7 | H5 | 118.8° | 120.0° |
| C4 | C8 | C9 | 121.1° | 120.0° |
| C8 | C4 | H1 | 120.3° | 120.0° |
| C4 | C8 | H6 | 119.4° | 120.0° |
| C7 | C9 | C8 | 118.2° | 120.1° |
| C7 | C9 | C22 | 120.5° | 119.9° |
| C9 | C7 | H5 | 118.9° | 120.0° |
| C8 | C9 | C22 | 121.1° | 119.9° |
| C9 | C8 | H6 | 119.4° | 120.0° |
| C9 | C22 | N21 | 113.8° | 109.5° |
| C9 | C22 | H12 | 108.4° | 109.5° |
| C9 | C22 | H13 | 108.4° | 109.5° |
| C22 | N21 | C13 | 126.4° | 126.3° |
| C22 | N21 | C12 | 127.3° | 126.3° |
| N21 | C22 | H12 | 108.4° | 109.5° |
| N21 | C22 | H13 | 108.4° | 109.5° |
| C19 | C17 | C15 | 103.7° | 105.2° |
| C17 | C19 | C20 | 129.0° | 130.1° |
| C17 | C19 | C18 | 110.4° | 109.6° |
| C19 | C17 | H9 | 110.9° | 110.2° |
| C19 | C17 | H10 | 110.9° | 110.3° |
| C17 | C15 | C16 | 106.8° | 102.3° |
| C17 | C15 | H7 | 110.1° | 110.9° |
| C17 | C15 | H8 | 110.1° | 111.0° |
| C15 | C17 | H9 | 110.9° | 110.3° |
| C15 | C17 | H10 | 110.9° | 110.3° |
| C19 | C20 | C13 | 118.3° | 120.0° |
| C20 | C19 | C18 | 120.5° | 120.3° |
| C19 | C20 | H11 | 120.9° | 120.0° |
| C20 | C13 | N21 | 132.9° | 134.3° |
| C20 | C13 | C10 | 121.9° | 119.7° |
| C13 | C20 | H11 | 120.9° | 120.0° |
| C19 | C18 | C16 | 110.3° | 109.6° |
| C19 | C18 | C14 | 120.8° | 120.4° |
| C13 | N21 | C12 | 106.2° | 107.3° |
| N21 | C13 | C10 | 105.3° | 106.0° |
| N21 | C12 | N11 | 114.1° | 110.1° |
| N21 | C12 | H17 | 123.0° | 125.0° |
| C13 | C10 | C14 | 119.8° | 119.4° |
| C13 | C10 | N11 | 110.2° | 106.9° |
| C15 | C16 | C18 | 103.5° | 105.2° |
| C16 | C15 | H7 | 110.1° | 110.8° |
| C16 | C15 | H8 | 110.2° | 110.8° |
| C15 | C16 | H19 | 111.0° | 110.3° |
| C15 | C16 | H20 | 111.0° | 110.3° |
| C12 | N11 | C10 | 104.2° | 109.6° |
| N11 | C12 | H17 | 123.0° | 124.9° |
| C16 | C18 | C14 | 128.9° | 130.0° |
| C18 | C16 | H19 | 110.9° | 110.2° |
| C18 | C16 | H20 | 111.0° | 110.6° |
| C18 | C14 | C10 | 118.7° | 120.2° |
| C18 | C14 | H18 | 120.6° | 119.8° |
| C14 | C10 | N11 | 130.1° | 133.7° |
| C10 | C14 | H18 | 120.7° | 119.9° |
| H2 | C6 | H3 | 109.4° | 109.5° |
| H2 | C6 | H4 | 109.4° | 109.4° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H7 | C15 | H8 | 109.4° | 110.7° |
| H9 | C17 | H10 | 109.5° | 110.4° |
| H12 | C22 | H13 | 109.5° | 109.5° |
| H14 | C1 | H15 | 109.5° | 109.4° |
| H14 | C1 | H16 | 109.5° | 109.5° |
| H15 | C1 | H16 | 109.5° | 109.5° |
| H19 | C16 | H20 | 109.5° | 110.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C3 | C5 | C6 | 2.7° | 0.2° |
| O2 | C3 | C5 | C4 | 177.4° | 180.0° |
| O2 | C3 | C5 | C7 | 176.4° | 179.5° |
| O2 | C3 | C4 | C8 | 176.0° | 180.0° |
| O2 | C3 | C4 | H1 | 4.0° | 0.2° |
| C3 | O2 | C1 | H14 | 180.0° | 60.0° |
| C3 | O2 | C1 | H15 | 60.0° | 60.0° |
| C3 | O2 | C1 | H16 | 60.0° | 180.0° |
| C1 | O2 | C3 | C5 | 101.7° | 180.0° |
| C1 | O2 | C3 | C4 | 81.0° | 0.0° |
| O2 | C1 | H14 | H15 | 120.0° | 120.0° |
| O2 | C1 | H14 | H16 | 120.0° | 120.1° |
| O2 | C1 | H15 | H16 | 120.0° | 120.0° |
| C6 | C5 | C3 | C7 | 179.2° | 179.3° |
| C6 | C5 | C3 | C4 | 179.9° | 179.7° |
| C6 | C5 | C7 | C9 | 178.7° | 180.0° |
| C5 | C6 | H2 | H3 | 120.0° | 120.1° |
| C5 | C6 | H2 | H4 | 120.0° | 119.9° |
| C5 | C6 | H3 | H4 | 120.0° | 120.0° |
| C6 | C5 | C7 | H5 | 1.3° | 0.1° |
| C5 | C3 | C4 | C8 | 1.1° | 0.0° |
| C3 | C5 | C7 | C9 | 0.5° | 0.7° |
| C5 | C3 | C4 | H1 | 178.9° | 179.8° |
| C3 | C5 | C6 | H2 | 89.6° | 90.8° |
| C3 | C5 | C6 | H3 | 150.4° | 29.2° |
| C3 | C5 | C6 | H4 | 30.4° | 149.3° |
| C3 | C5 | C7 | H5 | 179.5° | 179.2° |
| C4 | C3 | C5 | C7 | 0.9° | 0.4° |
| C3 | C4 | C8 | H1 | 180.0° | 179.7° |
| C3 | C4 | C8 | C9 | 0.1° | 0.3° |
| C3 | C4 | C8 | H6 | 179.8° | 179.8° |
| C5 | C7 | C9 | H5 | 180.0° | 179.9° |
| C5 | C7 | C9 | C8 | 1.7° | 0.4° |
| C5 | C7 | C9 | C22 | 174.2° | 180.0° |
| C7 | C5 | C6 | H2 | 89.6° | 89.9° |
| C7 | C5 | C6 | H3 | 30.4° | 150.0° |
| C7 | C5 | C6 | H4 | 150.4° | 30.0° |
| C4 | C8 | C9 | C7 | 1.5° | 0.1° |
| C4 | C8 | C9 | H6 | 180.0° | 179.9° |
| C4 | C8 | C9 | C22 | 174.3° | 179.5° |
| C7 | C9 | C8 | C22 | 175.8° | 179.6° |
| C7 | C9 | C22 | N21 | 74.5° | 90.1° |
| C7 | C9 | C8 | H6 | 178.5° | 180.0° |
| C7 | C9 | C22 | H12 | 46.1° | 150.0° |
| C7 | C9 | C22 | H13 | 164.8° | 30.0° |
| C8 | C9 | C22 | N21 | 109.7° | 89.5° |
| C9 | C8 | C4 | H1 | 179.9° | 179.9° |
| C8 | C9 | C7 | H5 | 178.3° | 179.5° |
| C8 | C9 | C22 | H12 | 129.6° | 30.4° |
| C8 | C9 | C22 | H13 | 10.9° | 150.4° |
| C9 | C22 | N21 | H12 | 120.6° | 120.0° |
| C9 | C22 | N21 | H13 | 120.6° | 120.0° |
| C9 | C22 | N21 | C13 | 100.6° | 85.0° |
| C9 | C22 | N21 | C12 | 83.0° | 94.9° |
| C22 | C9 | C7 | H5 | 5.8° | 0.1° |
| C22 | C9 | C8 | H6 | 5.7° | 0.4° |
| C9 | C22 | H12 | H13 | 118.1° | 120.0° |
| C22 | N21 | C13 | C20 | 4.4° | 0.1° |
| C22 | N21 | C13 | C12 | 177.0° | 179.9° |
| C22 | N21 | C13 | C10 | 176.1° | 179.9° |
| C22 | N21 | C12 | N11 | 176.1° | 179.8° |
| N21 | C22 | H12 | H13 | 118.0° | 120.0° |
| C22 | N21 | C12 | H17 | 3.9° | 0.1° |
| C19 | C17 | C15 | H9 | 119.1° | 118.9° |
| C19 | C17 | C15 | H10 | 119.1° | 118.9° |
| C17 | C19 | C20 | C18 | 176.9° | 179.7° |
| C17 | C19 | C20 | C13 | 175.4° | 179.9° |
| C19 | C17 | C15 | C16 | 19.7° | 26.8° |
| C17 | C19 | C18 | C16 | 5.9° | 0.1° |
| C17 | C19 | C18 | C14 | 175.3° | 179.6° |
| C19 | C17 | C15 | H7 | 99.9° | 91.4° |
| C19 | C17 | C15 | H8 | 139.3° | 145.1° |
| C19 | C17 | H9 | H10 | 122.6° | 122.0° |
| C17 | C19 | C20 | H11 | 4.6° | 0.0° |
| C15 | C17 | C19 | C20 | 168.5° | 162.7° |
| C15 | C17 | C19 | C18 | 8.7° | 17.6° |
| C17 | C15 | C16 | H7 | 119.6° | 118.2° |
| C17 | C15 | C16 | H8 | 119.6° | 118.4° |
| C17 | C15 | C16 | C18 | 23.0° | 26.8° |
| C17 | C15 | H7 | H8 | 121.2° | 123.7° |
| C15 | C17 | H9 | H10 | 122.7° | 122.2° |
| C17 | C15 | C16 | H19 | 142.0° | 145.5° |
| C17 | C15 | C16 | H20 | 96.1° | 92.5° |
| C19 | C20 | C13 | H11 | 180.0° | 180.0° |
| C19 | C20 | C13 | N21 | 179.7° | 179.9° |
| C19 | C20 | C13 | C10 | 0.2° | 0.0° |
| C20 | C19 | C18 | C16 | 176.6° | 179.8° |
| C20 | C19 | C18 | C14 | 2.2° | 0.7° |
| C20 | C19 | C17 | H9 | 49.4° | 78.3° |
| C20 | C19 | C17 | H10 | 72.4° | 43.8° |
| C13 | C20 | C19 | C18 | 1.5° | 0.4° |
| C20 | C13 | N21 | C10 | 179.6° | 180.0° |
| C20 | C13 | N21 | C12 | 178.7° | 179.9° |
| C20 | C13 | C10 | C14 | 1.3° | 0.0° |
| C20 | C13 | C10 | N11 | 178.9° | 179.7° |
| C19 | C18 | C16 | C15 | 18.0° | 17.4° |
| C19 | C18 | C16 | C14 | 178.7° | 179.4° |
| C19 | C18 | C14 | C10 | 1.0° | 0.7° |
| C18 | C19 | C17 | H9 | 127.8° | 101.4° |
| C18 | C19 | C17 | H10 | 110.4° | 136.5° |
| C18 | C19 | C20 | H11 | 178.5° | 179.7° |
| C19 | C18 | C14 | H18 | 179.0° | 179.4° |
| C19 | C18 | C16 | H19 | 137.1° | 136.2° |
| C19 | C18 | C16 | H20 | 101.0° | 101.7° |
| C13 | N21 | C12 | N11 | 0.8° | 0.1° |
| N21 | C13 | C10 | C14 | 179.0° | 180.0° |
| N21 | C13 | C10 | N11 | 0.7° | 0.3° |
| N21 | C13 | C20 | H11 | 0.3° | 0.0° |
| C13 | N21 | C22 | H12 | 20.0° | 35.0° |
| C13 | N21 | C22 | H13 | 138.7° | 155.0° |
| C13 | N21 | C12 | H17 | 179.2° | 179.8° |
| C12 | N21 | C13 | C10 | 0.9° | 0.1° |
| N21 | C12 | N11 | H17 | 180.0° | 179.7° |
| N21 | C12 | N11 | C10 | 0.3° | 0.3° |
| C12 | N21 | C22 | H12 | 156.3° | 145.1° |
| C12 | N21 | C22 | H13 | 37.6° | 25.1° |
| C13 | C10 | N11 | C12 | 0.3° | 0.3° |
| C13 | C10 | C14 | C18 | 0.7° | 0.3° |
| C13 | C10 | C14 | N11 | 179.7° | 179.6° |
| C10 | C13 | C20 | H11 | 179.8° | 180.0° |
| C13 | C10 | C14 | H18 | 179.3° | 179.7° |
| C15 | C16 | C18 | H19 | 119.0° | 118.8° |
| C15 | C16 | C18 | H20 | 119.0° | 119.1° |
| C15 | C16 | C18 | C14 | 163.3° | 162.0° |
| C16 | C15 | H7 | H8 | 121.2° | 123.4° |
| C16 | C15 | C17 | H9 | 138.8° | 92.1° |
| C16 | C15 | C17 | H10 | 99.4° | 145.7° |
| C15 | C16 | H19 | H20 | 122.8° | 122.0° |
| C12 | N11 | C10 | C14 | 179.5° | 180.0° |
| C16 | C18 | C14 | C10 | 177.5° | 180.0° |
| C18 | C16 | C15 | H7 | 96.6° | 91.5° |
| C18 | C16 | C15 | H8 | 142.6° | 145.2° |
| C16 | C18 | C14 | H18 | 2.5° | 0.0° |
| C18 | C16 | H19 | H20 | 122.8° | 122.3° |
| C18 | C14 | C10 | H18 | 180.0° | 180.0° |
| C18 | C14 | C10 | N11 | 179.6° | 179.9° |
| C14 | C18 | C16 | H19 | 44.2° | 43.2° |
| C14 | C18 | C16 | H20 | 77.7° | 78.9° |
| C10 | N11 | C12 | H17 | 179.7° | 180.0° |
| N11 | C10 | C14 | H18 | 0.5° | 0.1° |
| H1 | C4 | C8 | H6 | 0.1° | 0.0° |
| H2 | C6 | H3 | H4 | 120.0° | 119.9° |
| H7 | C15 | C17 | H9 | 19.2° | 149.7° |
| H7 | C15 | C17 | H10 | 141.1° | 27.5° |
| H7 | C15 | C16 | H19 | 22.4° | 27.3° |
| H7 | C15 | C16 | H20 | 144.3° | 149.3° |
| H8 | C15 | C17 | H9 | 101.6° | 26.2° |
| H8 | C15 | C17 | H10 | 20.3° | 96.0° |
| H8 | C15 | C16 | H19 | 98.4° | 96.1° |
| H8 | C15 | C16 | H20 | 23.5° | 25.9° |
| H14 | C1 | H15 | H16 | 120.0° | 120.0° |
