2PJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.36Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.36Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.41Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C9 | C4 | sing | 1.42Å | 1.39Å | Aromatic |
| C9 | N10 | sing | 1.34Å | 1.35Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.38Å | Aromatic |
| N10 | C11 | doub | 1.31Å | 1.34Å | Aromatic |
| C3 | C2 | doub | 1.37Å | 1.38Å | Aromatic |
| C11 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.49Å | |
| N22 | C21 | sing | 1.46Å | 1.43Å | |
| N22 | C23 | sing | 1.35Å | 1.38Å | |
| O24 | C23 | doub | 1.22Å | 1.23Å | |
| C21 | C12 | sing | 1.53Å | 1.50Å | |
| C23 | O25 | sing | 1.35Å | 1.35Å | |
| C12 | C1 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| O25 | C26 | sing | 1.45Å | 1.44Å | |
| C29 | C26 | sing | 1.53Å | 1.52Å | |
| C13 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.37Å | Aromatic |
| C26 | C27 | sing | 1.53Å | 1.52Å | |
| C26 | C28 | sing | 1.53Å | 1.52Å | |
| F15 | C14 | sing | 1.35Å | 1.35Å | |
| C14 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | F20 | sing | 1.35Å | 1.34Å | |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| N22 | H15 | sing | 0.97Å | 1.00Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.09Å | 1.10Å | |
| C27 | H18 | sing | 1.09Å | 1.10Å | |
| C28 | H19 | sing | 1.09Å | 1.10Å | |
| C28 | H20 | sing | 1.09Å | 1.10Å | |
| C28 | H21 | sing | 1.09Å | 1.10Å | |
| C29 | H22 | sing | 1.09Å | 1.10Å | |
| C29 | H23 | sing | 1.09Å | 1.10Å | |
| C29 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | C8 | 119.5° | 121.1° |
| C7 | C6 | C5 | 119.3° | 120.9° |
| C6 | C7 | H1 | 120.3° | 119.5° |
| C7 | C6 | H2 | 120.4° | 119.5° |
| C7 | C8 | C9 | 122.2° | 119.7° |
| C8 | C7 | H1 | 120.2° | 119.5° |
| C7 | C8 | H7 | 118.9° | 120.1° |
| C6 | C5 | C4 | 120.6° | 119.6° |
| C5 | C6 | H2 | 120.3° | 119.6° |
| C6 | C5 | H5 | 119.7° | 120.2° |
| C8 | C9 | C4 | 117.3° | 119.1° |
| C8 | C9 | N10 | 121.0° | 121.1° |
| C9 | C8 | H7 | 118.9° | 120.1° |
| C5 | C4 | C9 | 121.0° | 119.6° |
| C5 | C4 | C3 | 118.9° | 121.3° |
| C4 | C5 | H5 | 119.7° | 120.2° |
| C4 | C9 | N10 | 121.6° | 119.8° |
| C9 | C4 | C3 | 120.1° | 119.0° |
| C9 | N10 | C11 | 117.1° | 121.3° |
| C4 | C3 | C2 | 119.0° | 118.1° |
| C4 | C3 | H6 | 120.5° | 120.9° |
| N10 | C11 | C2 | 124.7° | 121.8° |
| N10 | C11 | H8 | 117.7° | 119.1° |
| C3 | C2 | C11 | 117.4° | 119.9° |
| C3 | C2 | C1 | 119.5° | 120.0° |
| C2 | C3 | H6 | 120.5° | 120.9° |
| C11 | C2 | C1 | 123.1° | 120.1° |
| C2 | C11 | H8 | 117.6° | 119.1° |
| C2 | C1 | C12 | 116.6° | 109.5° |
| C2 | C1 | H3 | 107.7° | 109.5° |
| C2 | C1 | H4 | 107.6° | 109.4° |
| C21 | N22 | C23 | 126.2° | 120.0° |
| N22 | C21 | C12 | 105.1° | 109.5° |
| N22 | C21 | H13 | 110.6° | 109.5° |
| N22 | C21 | H14 | 110.5° | 109.5° |
| C21 | N22 | H15 | 116.9° | 119.9° |
| N22 | C23 | O24 | 125.6° | 120.0° |
| N22 | C23 | O25 | 110.8° | 120.0° |
| C23 | N22 | H15 | 116.9° | 120.0° |
| O24 | C23 | O25 | 123.6° | 120.0° |
| C21 | C12 | C1 | 113.8° | 109.5° |
| C21 | C12 | C13 | 109.1° | 109.5° |
| C21 | C12 | H9 | 108.4° | 109.5° |
| C12 | C21 | H13 | 110.5° | 109.5° |
| C12 | C21 | H14 | 110.5° | 109.5° |
| C23 | O25 | C26 | 118.5° | 117.0° |
| C1 | C12 | C13 | 109.2° | 109.5° |
| C12 | C1 | H3 | 107.7° | 109.4° |
| C12 | C1 | H4 | 107.7° | 109.5° |
| C1 | C12 | H9 | 108.0° | 109.4° |
| C12 | C13 | C19 | 116.6° | 120.0° |
| C12 | C13 | C14 | 125.5° | 120.0° |
| C13 | C12 | H9 | 108.2° | 109.5° |
| O25 | C26 | C29 | 112.5° | 109.5° |
| O25 | C26 | C27 | 110.7° | 109.5° |
| O25 | C26 | C28 | 105.2° | 109.5° |
| C29 | C26 | C27 | 109.3° | 109.4° |
| C29 | C26 | C28 | 108.6° | 109.4° |
| C26 | C29 | H22 | 109.5° | 109.4° |
| C26 | C29 | H23 | 109.5° | 109.5° |
| C26 | C29 | H24 | 109.5° | 109.5° |
| C19 | C13 | C14 | 117.9° | 120.0° |
| C13 | C19 | C18 | 120.2° | 120.0° |
| C13 | C19 | H12 | 119.9° | 120.0° |
| C13 | C14 | F15 | 120.7° | 120.0° |
| C13 | C14 | C16 | 122.2° | 120.0° |
| C19 | C18 | F20 | 117.4° | 120.0° |
| C19 | C18 | C17 | 122.1° | 120.0° |
| C18 | C19 | H12 | 119.9° | 119.9° |
| C27 | C26 | C28 | 110.4° | 109.5° |
| C26 | C27 | H16 | 109.5° | 109.5° |
| C26 | C27 | H17 | 109.5° | 109.5° |
| C26 | C27 | H18 | 109.5° | 109.5° |
| C26 | C28 | H19 | 109.5° | 109.5° |
| C26 | C28 | H20 | 109.5° | 109.5° |
| C26 | C28 | H21 | 109.5° | 109.5° |
| F15 | C14 | C16 | 117.2° | 120.0° |
| C14 | C16 | C17 | 119.4° | 120.0° |
| C14 | C16 | H10 | 120.3° | 120.0° |
| F20 | C18 | C17 | 120.5° | 120.0° |
| C18 | C17 | C16 | 118.3° | 120.0° |
| C18 | C17 | H11 | 120.8° | 120.0° |
| C17 | C16 | H10 | 120.3° | 120.0° |
| C16 | C17 | H11 | 120.8° | 120.0° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H13 | C21 | H14 | 109.5° | 109.4° |
| H16 | C27 | H17 | 109.5° | 109.4° |
| H16 | C27 | H18 | 109.4° | 109.5° |
| H17 | C27 | H18 | 109.5° | 109.5° |
| H19 | C28 | H20 | 109.5° | 109.5° |
| H19 | C28 | H21 | 109.5° | 109.5° |
| H20 | C28 | H21 | 109.5° | 109.4° |
| H22 | C29 | H23 | 109.4° | 109.5° |
| H22 | C29 | H24 | 109.5° | 109.5° |
| H23 | C29 | H24 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | C8 | H1 | 180.0° | 179.6° |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C7 | C6 | C5 | C4 | 0.3° | 0.0° |
| C7 | C6 | C5 | H5 | 179.7° | 179.9° |
| C6 | C7 | C8 | H7 | 179.8° | 180.0° |
| C8 | C7 | C6 | C5 | 0.1° | 0.0° |
| C7 | C8 | C9 | H7 | 180.0° | 180.0° |
| C7 | C8 | C9 | C4 | 0.6° | 0.0° |
| C7 | C8 | C9 | N10 | 179.8° | 180.0° |
| C8 | C7 | C6 | H2 | 179.9° | 180.0° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | C9 | 0.7° | 0.0° |
| C6 | C5 | C4 | C3 | 179.7° | 180.0° |
| C5 | C6 | C7 | H1 | 179.9° | 179.6° |
| C8 | C9 | C4 | C5 | 0.8° | 0.1° |
| C8 | C9 | C4 | N10 | 179.2° | 180.0° |
| C8 | C9 | C4 | C3 | 179.6° | 180.0° |
| C8 | C9 | N10 | C11 | 179.0° | 180.0° |
| C9 | C8 | C7 | H1 | 179.8° | 179.6° |
| C5 | C4 | C9 | C3 | 179.6° | 180.0° |
| C5 | C4 | C9 | N10 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 179.5° | 180.0° |
| C4 | C5 | C6 | H2 | 179.6° | 180.0° |
| C5 | C4 | C3 | H6 | 0.5° | 0.0° |
| C4 | C9 | N10 | C11 | 0.1° | 0.0° |
| C9 | C4 | C3 | C2 | 0.9° | 0.0° |
| C9 | C4 | C5 | H5 | 179.3° | 180.0° |
| C9 | C4 | C3 | H6 | 179.1° | 180.0° |
| C4 | C9 | C8 | H7 | 179.4° | 180.0° |
| N10 | C9 | C4 | C3 | 0.4° | 0.0° |
| C9 | N10 | C11 | C2 | 0.3° | 0.0° |
| N10 | C9 | C8 | H7 | 0.3° | 0.0° |
| C9 | N10 | C11 | H8 | 179.7° | 180.0° |
| C4 | C3 | C2 | H6 | 180.0° | 180.0° |
| C4 | C3 | C2 | C11 | 0.7° | 0.0° |
| C4 | C3 | C2 | C1 | 179.3° | 180.0° |
| C3 | C4 | C5 | H5 | 0.2° | 0.1° |
| N10 | C11 | C2 | C3 | 0.2° | 0.0° |
| N10 | C11 | C2 | H8 | 180.0° | 180.0° |
| N10 | C11 | C2 | C1 | 178.6° | 180.0° |
| C3 | C2 | C11 | C1 | 178.5° | 180.0° |
| C3 | C2 | C1 | C12 | 100.8° | 90.0° |
| C3 | C2 | C1 | H3 | 138.2° | 150.0° |
| C3 | C2 | C1 | H4 | 20.2° | 30.1° |
| C3 | C2 | C11 | H8 | 179.8° | 180.0° |
| C11 | C2 | C1 | C12 | 80.7° | 90.0° |
| C11 | C2 | C1 | H3 | 40.3° | 30.0° |
| C11 | C2 | C1 | H4 | 158.2° | 150.0° |
| C11 | C2 | C3 | H6 | 179.2° | 180.0° |
| C2 | C1 | C12 | C21 | 79.1° | 175.0° |
| C2 | C1 | C12 | H3 | 121.0° | 120.0° |
| C2 | C1 | C12 | H4 | 121.0° | 120.0° |
| C2 | C1 | C12 | C13 | 158.8° | 65.0° |
| C2 | C1 | H3 | H4 | 116.8° | 120.0° |
| C1 | C2 | C3 | H6 | 0.7° | 0.0° |
| C1 | C2 | C11 | H8 | 1.4° | 0.1° |
| C2 | C1 | C12 | H9 | 41.3° | 55.0° |
| C21 | N22 | C23 | H15 | 180.0° | 180.0° |
| C21 | N22 | C23 | O24 | 176.8° | 0.0° |
| N22 | C21 | C12 | H13 | 119.3° | 120.0° |
| N22 | C21 | C12 | H14 | 119.3° | 120.0° |
| C21 | N22 | C23 | O25 | 4.1° | 180.0° |
| N22 | C21 | C12 | C1 | 161.9° | 175.0° |
| N22 | C21 | C12 | C13 | 75.8° | 65.0° |
| N22 | C21 | C12 | H9 | 41.8° | 55.0° |
| N22 | C21 | H13 | H14 | 122.0° | 120.0° |
| N22 | C23 | O24 | O25 | 179.1° | 180.0° |
| C23 | N22 | C21 | C12 | 108.7° | 180.0° |
| N22 | C23 | O25 | C26 | 156.2° | 180.0° |
| C23 | N22 | C21 | H13 | 132.0° | 60.0° |
| C23 | N22 | C21 | H14 | 10.7° | 60.0° |
| O24 | C23 | O25 | C26 | 24.6° | 0.0° |
| O24 | C23 | N22 | H15 | 3.3° | 180.0° |
| C21 | C12 | C1 | C13 | 122.1° | 120.0° |
| C21 | C12 | C1 | H9 | 120.4° | 120.0° |
| C21 | C12 | C13 | H9 | 117.7° | 120.0° |
| C21 | C12 | C13 | C19 | 119.2° | 60.0° |
| C21 | C12 | C13 | C14 | 61.0° | 120.2° |
| C21 | C12 | C1 | H3 | 159.9° | 65.0° |
| C21 | C12 | C1 | H4 | 41.9° | 55.0° |
| C12 | C21 | H13 | H14 | 122.0° | 120.0° |
| C12 | C21 | N22 | H15 | 71.3° | 0.0° |
| C23 | O25 | C26 | C29 | 73.9° | 60.0° |
| C23 | O25 | C26 | C27 | 48.7° | 60.0° |
| C23 | O25 | C26 | C28 | 168.0° | 180.0° |
| O25 | C23 | N22 | H15 | 175.9° | 0.0° |
| C1 | C12 | C13 | H9 | 117.4° | 120.0° |
| C1 | C12 | C13 | C19 | 115.8° | 60.0° |
| C1 | C12 | C13 | C14 | 63.9° | 119.7° |
| C12 | C1 | H3 | H4 | 116.8° | 120.0° |
| C1 | C12 | C21 | H13 | 42.6° | 65.0° |
| C1 | C12 | C21 | H14 | 78.7° | 55.0° |
| C12 | C13 | C19 | C14 | 179.8° | 179.7° |
| C12 | C13 | C19 | C18 | 179.7° | 179.7° |
| C12 | C13 | C14 | F15 | 0.4° | 0.0° |
| C12 | C13 | C14 | C16 | 179.3° | 180.0° |
| C13 | C12 | C1 | H3 | 37.7° | 55.0° |
| C13 | C12 | C1 | H4 | 80.2° | 175.0° |
| C12 | C13 | C19 | H12 | 0.3° | 0.1° |
| C13 | C12 | C21 | H13 | 164.8° | 55.1° |
| C13 | C12 | C21 | H14 | 43.5° | 175.0° |
| O25 | C26 | C29 | C27 | 123.4° | 120.0° |
| O25 | C26 | C29 | C28 | 116.1° | 120.0° |
| O25 | C26 | C27 | C28 | 116.1° | 120.0° |
| O25 | C26 | C27 | H16 | 180.0° | 60.1° |
| O25 | C26 | C27 | H17 | 60.0° | 180.0° |
| O25 | C26 | C27 | H18 | 60.0° | 60.0° |
| O25 | C26 | C28 | H19 | 180.0° | 60.0° |
| O25 | C26 | C28 | H20 | 60.0° | 180.0° |
| O25 | C26 | C28 | H21 | 60.0° | 60.1° |
| O25 | C26 | C29 | H22 | 180.0° | 60.0° |
| O25 | C26 | C29 | H23 | 60.0° | 180.0° |
| O25 | C26 | C29 | H24 | 60.0° | 60.0° |
| C29 | C26 | C27 | C28 | 119.4° | 120.0° |
| C29 | C26 | C27 | H16 | 55.5° | 180.0° |
| C29 | C26 | C27 | H17 | 64.5° | 60.0° |
| C29 | C26 | C27 | H18 | 175.5° | 60.0° |
| C29 | C26 | C28 | H19 | 59.3° | 60.0° |
| C29 | C26 | C28 | H20 | 179.3° | 60.1° |
| C29 | C26 | C28 | H21 | 60.7° | 180.0° |
| C26 | C29 | H22 | H23 | 120.0° | 120.0° |
| C26 | C29 | H22 | H24 | 120.0° | 120.0° |
| C26 | C29 | H23 | H24 | 120.0° | 120.0° |
| C13 | C19 | C18 | H12 | 180.0° | 179.8° |
| C19 | C13 | C14 | F15 | 179.9° | 179.7° |
| C19 | C13 | C14 | C16 | 0.4° | 0.3° |
| C13 | C19 | C18 | F20 | 179.3° | 179.7° |
| C13 | C19 | C18 | C17 | 0.5° | 0.6° |
| C19 | C13 | C12 | H9 | 1.5° | 180.0° |
| C14 | C13 | C19 | C18 | 0.0° | 0.6° |
| C13 | C14 | F15 | C16 | 179.7° | 180.0° |
| C13 | C14 | C16 | C17 | 0.3° | 0.0° |
| C14 | C13 | C12 | H9 | 178.7° | 0.3° |
| C13 | C14 | C16 | H10 | 179.7° | 180.0° |
| C14 | C13 | C19 | H12 | 179.9° | 179.7° |
| C19 | C18 | F20 | C17 | 179.8° | 179.7° |
| C19 | C18 | C17 | C16 | 0.6° | 0.3° |
| C19 | C18 | C17 | H11 | 179.4° | 179.7° |
| C26 | C27 | H16 | H17 | 120.0° | 120.0° |
| C26 | C27 | H16 | H18 | 120.0° | 120.1° |
| C26 | C27 | H17 | H18 | 120.0° | 120.1° |
| C27 | C26 | C28 | H19 | 60.5° | 180.0° |
| C27 | C26 | C28 | H20 | 59.5° | 59.9° |
| C27 | C26 | C28 | H21 | 179.5° | 60.0° |
| C27 | C26 | C29 | H22 | 56.6° | 60.0° |
| C27 | C26 | C29 | H23 | 176.6° | 60.0° |
| C27 | C26 | C29 | H24 | 63.4° | 180.0° |
| C28 | C26 | C27 | H16 | 63.9° | 60.0° |
| C28 | C26 | C27 | H17 | 176.1° | 59.9° |
| C28 | C26 | C27 | H18 | 56.1° | 180.0° |
| C26 | C28 | H19 | H20 | 120.0° | 120.0° |
| C26 | C28 | H19 | H21 | 120.0° | 120.0° |
| C26 | C28 | H20 | H21 | 120.0° | 119.9° |
| C28 | C26 | C29 | H22 | 63.9° | 180.0° |
| C28 | C26 | C29 | H23 | 56.1° | 60.0° |
| C28 | C26 | C29 | H24 | 176.1° | 60.0° |
| F15 | C14 | C16 | C17 | 180.0° | 180.0° |
| F15 | C14 | C16 | H10 | 0.0° | 0.0° |
| C14 | C16 | C17 | C18 | 0.2° | 0.0° |
| C14 | C16 | C17 | H10 | 180.0° | 179.9° |
| C14 | C16 | C17 | H11 | 179.8° | 180.0° |
| F20 | C18 | C17 | C16 | 179.2° | 180.0° |
| F20 | C18 | C17 | H11 | 0.8° | 0.0° |
| F20 | C18 | C19 | H12 | 0.7° | 0.1° |
| C18 | C17 | C16 | H11 | 180.0° | 180.0° |
| C18 | C17 | C16 | H10 | 179.8° | 180.0° |
| C17 | C18 | C19 | H12 | 179.5° | 179.6° |
| H1 | C7 | C6 | H2 | 0.1° | 0.4° |
| H1 | C7 | C8 | H7 | 0.2° | 0.4° |
| H2 | C6 | C5 | H5 | 0.3° | 0.1° |
| H3 | C1 | C12 | H9 | 79.7° | 175.0° |
| H4 | C1 | C12 | H9 | 162.3° | 65.0° |
| H9 | C12 | C21 | H13 | 77.6° | 175.0° |
| H9 | C12 | C21 | H14 | 161.1° | 65.0° |
| H10 | C16 | C17 | H11 | 0.2° | 0.1° |
| H13 | C21 | N22 | H15 | 47.9° | 120.0° |
| H14 | C21 | N22 | H15 | 169.3° | 120.0° |
| H16 | C27 | H17 | H18 | 120.0° | 119.9° |
| H19 | C28 | H20 | H21 | 120.0° | 120.0° |
| H22 | C29 | H23 | H24 | 120.0° | 120.0° |
