5JN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C5 | sing | 1.51Å | 1.52Å | |
| C12 | C13 | sing | 1.51Å | 1.54Å | |
| C12 | C10 | sing | 1.51Å | 1.43Å | |
| C4 | C5 | doub | 1.38Å | 1.43Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.43Å | Aromatic |
| N9 | C3 | sing | 1.40Å | 1.37Å | |
| N9 | C10 | sing | 1.35Å | 1.30Å | |
| C5 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C3 | C8 | doub | 1.39Å | 1.43Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.43Å | Aromatic |
| C10 | O11 | doub | 1.21Å | 1.23Å | |
| C14 | C15 | sing | 1.38Å | 1.46Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.42Å | Aromatic |
| C21 | C20 | sing | 1.53Å | 1.55Å | |
| C15 | C16 | doub | 1.39Å | 1.44Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.42Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.42Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.43Å | Aromatic |
| C16 | O19 | sing | 1.36Å | 1.44Å | |
| C7 | C2 | sing | 1.51Å | 1.52Å | |
| C20 | O19 | sing | 1.43Å | 1.48Å | |
| C20 | C23 | sing | 1.51Å | 1.53Å | |
| C20 | C22 | sing | 1.53Å | 1.53Å | |
| O24 | C23 | doub | 1.21Å | 1.24Å | |
| C23 | O25 | sing | 1.34Å | 1.35Å | |
| O25 | C26 | sing | 1.45Å | 1.44Å | |
| C27 | C26 | sing | 1.53Å | 1.54Å | |
| C27 | O28 | sing | 1.43Å | 1.43Å | |
| O30 | N29 | doub | 1.22Å | 1.21Å | |
| N29 | O28 | sing | 1.42Å | 1.41Å | |
| N29 | O31 | sing | 1.22Å | 1.21Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C8 | H14 | sing | 1.08Å | 1.08Å | |
| N9 | H15 | sing | 0.97Å | 1.00Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C15 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C26 | H23 | sing | 1.09Å | 1.10Å | |
| C26 | H24 | sing | 1.09Å | 1.10Å | |
| C27 | H25 | sing | 1.09Å | 1.10Å | |
| C27 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C5 | C4 | 120.0° | 119.9° |
| C1 | C5 | C6 | 119.8° | 120.0° |
| C5 | C1 | H1 | 109.5° | 109.5° |
| C5 | C1 | H2 | 109.4° | 109.5° |
| C5 | C1 | H3 | 109.5° | 109.5° |
| C13 | C12 | C10 | 115.3° | 109.5° |
| C12 | C13 | C14 | 119.4° | 120.0° |
| C12 | C13 | C18 | 120.8° | 119.9° |
| C13 | C12 | H16 | 108.0° | 109.5° |
| C13 | C12 | H17 | 108.0° | 109.4° |
| C12 | C10 | N9 | 115.0° | 120.0° |
| C12 | C10 | O11 | 120.8° | 120.0° |
| C10 | C12 | H16 | 108.0° | 109.5° |
| C10 | C12 | H17 | 108.0° | 109.5° |
| C5 | C4 | C3 | 120.4° | 119.9° |
| C4 | C5 | C6 | 120.2° | 120.1° |
| C5 | C4 | H5 | 119.8° | 120.0° |
| C4 | C3 | N9 | 118.4° | 120.1° |
| C4 | C3 | C8 | 118.7° | 119.9° |
| C3 | C4 | H5 | 119.8° | 120.1° |
| C3 | N9 | C10 | 128.7° | 120.0° |
| N9 | C3 | C8 | 122.9° | 120.0° |
| C3 | N9 | H15 | 115.7° | 119.9° |
| N9 | C10 | O11 | 124.3° | 120.0° |
| C10 | N9 | H15 | 115.6° | 120.1° |
| C5 | C6 | C7 | 120.1° | 120.2° |
| C5 | C6 | H4 | 120.0° | 119.9° |
| C3 | C8 | C7 | 120.8° | 119.9° |
| C3 | C8 | H14 | 119.6° | 120.0° |
| C14 | C13 | C18 | 119.8° | 120.2° |
| C13 | C14 | C15 | 119.5° | 120.0° |
| C13 | C14 | H18 | 120.2° | 120.0° |
| C13 | C18 | C17 | 120.6° | 120.0° |
| C13 | C18 | H12 | 119.7° | 120.0° |
| C14 | C15 | C16 | 120.5° | 120.0° |
| C15 | C14 | H18 | 120.2° | 120.0° |
| C14 | C15 | H19 | 119.8° | 120.0° |
| C18 | C17 | C16 | 121.3° | 119.9° |
| C17 | C18 | H12 | 119.7° | 120.0° |
| C18 | C17 | H13 | 119.4° | 120.1° |
| C21 | C20 | O19 | 112.8° | 109.4° |
| C21 | C20 | C23 | 110.2° | 109.5° |
| C21 | C20 | C22 | 108.3° | 109.5° |
| C20 | C21 | H9 | 109.5° | 109.5° |
| C20 | C21 | H10 | 109.5° | 109.5° |
| C20 | C21 | H11 | 109.5° | 109.5° |
| C15 | C16 | C17 | 118.3° | 119.9° |
| C15 | C16 | O19 | 124.8° | 120.0° |
| C16 | C15 | H19 | 119.7° | 120.0° |
| C6 | C7 | C8 | 119.8° | 120.0° |
| C6 | C7 | C2 | 120.4° | 120.0° |
| C7 | C6 | H4 | 120.0° | 119.9° |
| C8 | C7 | C2 | 119.8° | 120.0° |
| C7 | C8 | H14 | 119.6° | 120.0° |
| C17 | C16 | O19 | 116.9° | 120.1° |
| C16 | C17 | H13 | 119.3° | 120.0° |
| C16 | O19 | C20 | 128.9° | 117.0° |
| C7 | C2 | H6 | 109.5° | 109.5° |
| C7 | C2 | H7 | 109.5° | 109.5° |
| C7 | C2 | H8 | 109.5° | 109.5° |
| O19 | C20 | C23 | 116.5° | 109.4° |
| O19 | C20 | C22 | 101.4° | 109.5° |
| C23 | C20 | C22 | 106.7° | 109.5° |
| C20 | C23 | O24 | 120.3° | 120.0° |
| C20 | C23 | O25 | 117.1° | 120.0° |
| C20 | C22 | H20 | 109.5° | 109.4° |
| C20 | C22 | H21 | 109.5° | 109.5° |
| C20 | C22 | H22 | 109.5° | 109.5° |
| O24 | C23 | O25 | 122.6° | 120.0° |
| C23 | O25 | C26 | 113.2° | 117.0° |
| O25 | C26 | C27 | 109.8° | 109.5° |
| O25 | C26 | H23 | 109.4° | 109.5° |
| O25 | C26 | H24 | 109.4° | 109.5° |
| C26 | C27 | O28 | 109.7° | 109.5° |
| C27 | C26 | H23 | 109.4° | 109.4° |
| C27 | C26 | H24 | 109.4° | 109.5° |
| C26 | C27 | H25 | 109.4° | 109.4° |
| C26 | C27 | H26 | 109.4° | 109.5° |
| C27 | O28 | N29 | 110.1° | 114.0° |
| O28 | C27 | H25 | 109.4° | 109.4° |
| O28 | C27 | H26 | 109.4° | 109.5° |
| O30 | N29 | O28 | 120.3° | 120.0° |
| O30 | N29 | O31 | 119.6° | 120.0° |
| O28 | N29 | O31 | 120.1° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H6 | C2 | H7 | 109.5° | 109.5° |
| H6 | C2 | H8 | 109.5° | 109.5° |
| H7 | C2 | H8 | 109.4° | 109.4° |
| H9 | C21 | H10 | 109.4° | 109.4° |
| H9 | C21 | H11 | 109.5° | 109.4° |
| H10 | C21 | H11 | 109.4° | 109.5° |
| H16 | C12 | H17 | 109.5° | 109.4° |
| H20 | C22 | H21 | 109.5° | 109.5° |
| H20 | C22 | H22 | 109.4° | 109.5° |
| H21 | C22 | H22 | 109.5° | 109.4° |
| H23 | C26 | H24 | 109.5° | 109.5° |
| H25 | C27 | H26 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C5 | C4 | C6 | 179.3° | 179.9° |
| C1 | C5 | C4 | C3 | 179.8° | 180.0° |
| C1 | C5 | C6 | C7 | 179.9° | 180.0° |
| C5 | C1 | H1 | H2 | 120.0° | 120.0° |
| C5 | C1 | H1 | H3 | 120.0° | 120.0° |
| C5 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C5 | C6 | H4 | 0.1° | 0.3° |
| C1 | C5 | C4 | H5 | 0.2° | 0.0° |
| C13 | C12 | C10 | H16 | 120.9° | 120.1° |
| C13 | C12 | C10 | H17 | 120.8° | 120.0° |
| C13 | C12 | C10 | N9 | 157.3° | 180.0° |
| C12 | C13 | C14 | C18 | 179.9° | 179.8° |
| C13 | C12 | C10 | O11 | 22.9° | 0.0° |
| C12 | C13 | C14 | C15 | 179.9° | 179.8° |
| C12 | C13 | C18 | C17 | 180.0° | 179.8° |
| C12 | C13 | C18 | H12 | 0.0° | 0.2° |
| C13 | C12 | H16 | H17 | 117.4° | 119.9° |
| C12 | C13 | C14 | H18 | 0.1° | 0.3° |
| C12 | C10 | N9 | C3 | 179.7° | 174.5° |
| C12 | C10 | N9 | O11 | 179.8° | 179.9° |
| C10 | C12 | C13 | C14 | 112.4° | 90.0° |
| C10 | C12 | C13 | C18 | 67.7° | 90.3° |
| C12 | C10 | N9 | H15 | 0.3° | 5.5° |
| C10 | C12 | H16 | H17 | 117.4° | 120.0° |
| C5 | C4 | C3 | H5 | 180.0° | 180.0° |
| C5 | C4 | C3 | N9 | 179.9° | 180.0° |
| C5 | C4 | C3 | C8 | 0.3° | 0.0° |
| C4 | C5 | C6 | C7 | 0.8° | 0.1° |
| C4 | C5 | C1 | H1 | 89.6° | 90.1° |
| C4 | C5 | C1 | H2 | 150.4° | 30.0° |
| C4 | C5 | C1 | H3 | 30.4° | 149.9° |
| C4 | C5 | C6 | H4 | 179.2° | 179.7° |
| C4 | C3 | N9 | C8 | 179.6° | 179.9° |
| C4 | C3 | N9 | C10 | 130.7° | 33.6° |
| C3 | C4 | C5 | C6 | 0.5° | 0.1° |
| C4 | C3 | C8 | C7 | 0.4° | 0.0° |
| C4 | C3 | C8 | H14 | 179.6° | 179.9° |
| C4 | C3 | N9 | H15 | 49.3° | 146.3° |
| C3 | N9 | C10 | H15 | 180.0° | 180.0° |
| C3 | N9 | C10 | O11 | 0.5° | 5.6° |
| N9 | C3 | C8 | C7 | 180.0° | 179.9° |
| N9 | C3 | C4 | H5 | 0.1° | 0.0° |
| N9 | C3 | C8 | H14 | 0.1° | 0.0° |
| C10 | N9 | C3 | C8 | 49.6° | 146.4° |
| N9 | C10 | C12 | H16 | 81.9° | 60.0° |
| N9 | C10 | C12 | H17 | 36.5° | 60.0° |
| C5 | C6 | C7 | H4 | 180.0° | 179.6° |
| C5 | C6 | C7 | C8 | 0.9° | 0.1° |
| C5 | C6 | C7 | C2 | 179.9° | 179.7° |
| C6 | C5 | C1 | H1 | 89.6° | 90.0° |
| C6 | C5 | C1 | H2 | 30.3° | 150.0° |
| C6 | C5 | C1 | H3 | 150.4° | 30.0° |
| C6 | C5 | C4 | H5 | 179.5° | 179.9° |
| C3 | C8 | C7 | C6 | 0.7° | 0.0° |
| C3 | C8 | C7 | H14 | 180.0° | 179.9° |
| C3 | C8 | C7 | C2 | 179.9° | 179.7° |
| C8 | C3 | C4 | H5 | 179.7° | 180.0° |
| C8 | C3 | N9 | H15 | 130.4° | 33.6° |
| C13 | C14 | C15 | H18 | 180.0° | 179.9° |
| C14 | C13 | C18 | C17 | 0.1° | 0.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.1° |
| C14 | C13 | C18 | H12 | 179.9° | 180.0° |
| C14 | C13 | C12 | H16 | 8.4° | 150.0° |
| C14 | C13 | C12 | H17 | 126.8° | 30.0° |
| C13 | C14 | C15 | H19 | 179.9° | 180.0° |
| C18 | C13 | C14 | C15 | 0.0° | 0.0° |
| C13 | C18 | C17 | H12 | 180.0° | 180.0° |
| C13 | C18 | C17 | C16 | 0.1° | 0.0° |
| C13 | C18 | C17 | H13 | 179.9° | 180.0° |
| C18 | C13 | C12 | H16 | 171.5° | 29.8° |
| C18 | C13 | C12 | H17 | 53.1° | 149.7° |
| C18 | C13 | C14 | H18 | 180.0° | 179.9° |
| O11 | C10 | N9 | H15 | 179.5° | 174.5° |
| O11 | C10 | C12 | H16 | 98.0° | 120.1° |
| O11 | C10 | C12 | H17 | 143.7° | 120.0° |
| C14 | C15 | C16 | H19 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.1° | 0.1° |
| C14 | C15 | C16 | O19 | 179.9° | 180.0° |
| C18 | C17 | C16 | C15 | 0.0° | 0.1° |
| C18 | C17 | C16 | H13 | 180.0° | 180.0° |
| C18 | C17 | C16 | O19 | 180.0° | 180.0° |
| C21 | C20 | O19 | C16 | 62.1° | 179.3° |
| C21 | C20 | O19 | C23 | 128.9° | 120.0° |
| C21 | C20 | O19 | C22 | 115.7° | 120.0° |
| C21 | C20 | C23 | C22 | 117.4° | 120.1° |
| C21 | C20 | C23 | O24 | 49.5° | 120.0° |
| C21 | C20 | C23 | O25 | 130.8° | 60.1° |
| C20 | C21 | H9 | H10 | 120.0° | 120.0° |
| C20 | C21 | H9 | H11 | 120.0° | 120.0° |
| C20 | C21 | H10 | H11 | 120.0° | 120.0° |
| C21 | C20 | C22 | H20 | 180.0° | 67.4° |
| C21 | C20 | C22 | H21 | 60.0° | 172.5° |
| C21 | C20 | C22 | H22 | 60.0° | 52.6° |
| C15 | C16 | C17 | O19 | 179.9° | 179.9° |
| C15 | C16 | O19 | C20 | 22.4° | 5.9° |
| C15 | C16 | C17 | H13 | 179.9° | 180.0° |
| C16 | C15 | C14 | H18 | 179.9° | 180.0° |
| C6 | C7 | C8 | C2 | 179.2° | 179.7° |
| C6 | C7 | C2 | H6 | 89.6° | 90.0° |
| C6 | C7 | C2 | H7 | 150.4° | 150.0° |
| C6 | C7 | C2 | H8 | 30.4° | 30.0° |
| C6 | C7 | C8 | H14 | 179.3° | 179.9° |
| C8 | C7 | C6 | H4 | 179.1° | 179.7° |
| C8 | C7 | C2 | H6 | 89.6° | 90.3° |
| C8 | C7 | C2 | H7 | 30.4° | 29.8° |
| C8 | C7 | C2 | H8 | 150.4° | 149.7° |
| C17 | C16 | O19 | C20 | 157.5° | 174.2° |
| C16 | C17 | C18 | H12 | 179.9° | 180.0° |
| C17 | C16 | C15 | H19 | 179.9° | 180.0° |
| C16 | O19 | C20 | C23 | 66.8° | 60.7° |
| C16 | O19 | C20 | C22 | 177.8° | 59.3° |
| O19 | C16 | C17 | H13 | 0.0° | 0.0° |
| O19 | C16 | C15 | H19 | 0.1° | 0.0° |
| C2 | C7 | C6 | H4 | 0.1° | 0.1° |
| C7 | C2 | H6 | H7 | 120.0° | 120.0° |
| C7 | C2 | H6 | H8 | 120.0° | 120.0° |
| C7 | C2 | H7 | H8 | 120.0° | 120.0° |
| C2 | C7 | C8 | H14 | 0.1° | 0.4° |
| O19 | C20 | C23 | C22 | 112.4° | 120.0° |
| O19 | C20 | C23 | O24 | 179.7° | 0.0° |
| O19 | C20 | C23 | O25 | 0.6° | 180.0° |
| O19 | C20 | C21 | H9 | 180.0° | 64.2° |
| O19 | C20 | C21 | H10 | 60.0° | 175.9° |
| O19 | C20 | C21 | H11 | 60.0° | 55.8° |
| O19 | C20 | C22 | H20 | 61.1° | 172.6° |
| O19 | C20 | C22 | H21 | 58.9° | 52.6° |
| O19 | C20 | C22 | H22 | 179.0° | 67.4° |
| C20 | C23 | O24 | O25 | 179.7° | 180.0° |
| C20 | C23 | O25 | C26 | 132.4° | 180.0° |
| C23 | C20 | C21 | H9 | 47.8° | 55.8° |
| C23 | C20 | C21 | H10 | 167.8° | 64.2° |
| C23 | C20 | C21 | H11 | 72.2° | 175.8° |
| C23 | C20 | C22 | H20 | 61.4° | 52.6° |
| C23 | C20 | C22 | H21 | 178.6° | 67.4° |
| C23 | C20 | C22 | H22 | 58.6° | 172.6° |
| C22 | C20 | C23 | O24 | 67.9° | 120.0° |
| C22 | C20 | C23 | O25 | 111.8° | 60.0° |
| C22 | C20 | C21 | H9 | 68.5° | 175.9° |
| C22 | C20 | C21 | H10 | 51.5° | 55.9° |
| C22 | C20 | C21 | H11 | 171.4° | 64.2° |
| C20 | C22 | H20 | H21 | 120.0° | 120.0° |
| C20 | C22 | H20 | H22 | 120.0° | 120.0° |
| C20 | C22 | H21 | H22 | 120.0° | 120.0° |
| O24 | C23 | O25 | C26 | 47.4° | 0.0° |
| C23 | O25 | C26 | C27 | 98.0° | 180.0° |
| C23 | O25 | C26 | H23 | 141.9° | 60.0° |
| C23 | O25 | C26 | H24 | 22.0° | 60.0° |
| O25 | C26 | C27 | H23 | 120.0° | 120.0° |
| O25 | C26 | C27 | H24 | 120.1° | 120.0° |
| O25 | C26 | C27 | O28 | 179.4° | 65.0° |
| O25 | C26 | H23 | H24 | 119.9° | 120.0° |
| O25 | C26 | C27 | H25 | 59.3° | 175.0° |
| O25 | C26 | C27 | H26 | 60.5° | 55.0° |
| C26 | C27 | O28 | H25 | 120.0° | 119.9° |
| C26 | C27 | O28 | H26 | 120.0° | 120.0° |
| C26 | C27 | O28 | N29 | 145.0° | 180.0° |
| C27 | C26 | H23 | H24 | 119.9° | 120.0° |
| C26 | C27 | H25 | H26 | 119.9° | 120.0° |
| C27 | O28 | N29 | O30 | 63.7° | 0.0° |
| C27 | O28 | N29 | O31 | 116.9° | 180.0° |
| O28 | C27 | C26 | H23 | 60.6° | 55.0° |
| O28 | C27 | C26 | H24 | 59.3° | 175.0° |
| O28 | C27 | H25 | H26 | 119.9° | 120.0° |
| O30 | N29 | O28 | O31 | 179.4° | 180.0° |
| N29 | O28 | C27 | H25 | 24.9° | 60.1° |
| N29 | O28 | C27 | H26 | 95.0° | 60.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H6 | C2 | H7 | H8 | 120.0° | 120.0° |
| H9 | C21 | H10 | H11 | 120.0° | 119.9° |
| H12 | C18 | C17 | H13 | 0.1° | 0.0° |
| H18 | C14 | C15 | H19 | 0.1° | 0.1° |
| H20 | C22 | H21 | H22 | 120.0° | 120.0° |
| H23 | C26 | C27 | H25 | 179.4° | 65.0° |
| H23 | C26 | C27 | H26 | 59.5° | 175.0° |
| H24 | C26 | C27 | H25 | 60.7° | 55.0° |
| H24 | C26 | C27 | H26 | 179.4° | 65.0° |
