DJ4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C2 | sing | 1.51Å | 1.51Å | |
| C7 | O9 | sing | 1.43Å | 1.45Å | |
| C2 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | N12 | sing | 1.40Å | 1.36Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| N12 | C13 | sing | 1.46Å | 1.46Å | |
| C14 | C13 | sing | 1.55Å | 1.52Å | |
| C14 | C15 | sing | 1.55Å | 1.53Å | |
| C3 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | N8 | sing | 1.48Å | 1.42Å | |
| O10 | N8 | doub | 1.22Å | 1.25Å | |
| C13 | C17 | sing | 1.54Å | 1.52Å | |
| N8 | O11 | sing | 1.22Å | 1.24Å | |
| C15 | N16 | sing | 1.49Å | 1.46Å | |
| C17 | N16 | sing | 1.48Å | 1.48Å | |
| N16 | C8 | sing | 1.47Å | 1.48Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C18 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C19 | sing | 1.51Å | 1.50Å | |
| F20 | C19 | sing | 1.40Å | 1.32Å | |
| C19 | F22 | sing | 1.40Å | 1.32Å | |
| C19 | F21 | sing | 1.40Å | 1.31Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| N12 | H19 | sing | 0.97Å | 1.00Å | |
| O9 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 118.0° | 120.1° |
| C1 | C6 | C5 | 122.9° | 119.9° |
| C6 | C1 | H1 | 121.0° | 120.0° |
| C1 | C6 | H3 | 118.6° | 120.0° |
| C1 | C2 | C7 | 114.9° | 120.0° |
| C1 | C2 | C3 | 120.7° | 120.1° |
| C2 | C1 | H1 | 121.0° | 119.9° |
| C6 | C5 | N12 | 114.2° | 120.1° |
| C6 | C5 | C4 | 119.5° | 119.9° |
| C5 | C6 | H3 | 118.6° | 120.1° |
| C2 | C7 | O9 | 112.4° | 109.4° |
| C7 | C2 | C3 | 124.4° | 119.9° |
| C2 | C7 | H4 | 108.7° | 109.5° |
| C2 | C7 | H5 | 108.7° | 109.5° |
| O9 | C7 | H4 | 108.7° | 109.5° |
| O9 | C7 | H5 | 108.8° | 109.4° |
| C7 | O9 | H21 | 109.5° | 114.0° |
| C2 | C3 | C4 | 120.2° | 120.1° |
| C2 | C3 | N8 | 122.4° | 120.0° |
| N12 | C5 | C4 | 126.2° | 120.1° |
| C5 | N12 | C13 | 136.9° | 120.0° |
| C5 | N12 | H19 | 102.2° | 120.0° |
| C5 | C4 | C3 | 118.7° | 119.9° |
| C5 | C4 | H2 | 120.6° | 120.0° |
| N12 | C13 | C14 | 110.4° | 110.4° |
| N12 | C13 | C17 | 119.2° | 110.3° |
| N12 | C13 | H8 | 107.0° | 110.3° |
| C13 | N12 | H19 | 102.3° | 120.0° |
| C13 | C14 | C15 | 104.1° | 102.9° |
| C14 | C13 | C17 | 106.8° | 105.1° |
| C14 | C13 | H8 | 106.3° | 110.3° |
| C13 | C14 | H9 | 110.8° | 110.7° |
| C13 | C14 | H10 | 110.8° | 110.8° |
| C14 | C15 | N16 | 110.5° | 103.2° |
| C15 | C14 | H9 | 110.8° | 110.7° |
| C15 | C14 | H10 | 110.8° | 110.7° |
| C14 | C15 | H11 | 109.2° | 110.7° |
| C14 | C15 | H12 | 109.2° | 110.7° |
| C4 | C3 | N8 | 117.4° | 120.0° |
| C3 | C4 | H2 | 120.6° | 120.1° |
| C3 | N8 | O10 | 121.1° | 120.0° |
| C3 | N8 | O11 | 121.4° | 120.0° |
| O10 | N8 | O11 | 117.3° | 120.0° |
| C13 | C17 | N16 | 107.8° | 107.1° |
| C17 | C13 | H8 | 106.3° | 110.3° |
| C13 | C17 | H14 | 109.9° | 109.9° |
| C13 | C17 | H15 | 109.9° | 109.9° |
| C15 | N16 | C17 | 105.1° | 105.8° |
| C15 | N16 | C8 | 108.0° | 111.0° |
| N16 | C15 | H11 | 109.2° | 110.7° |
| N16 | C15 | H12 | 109.2° | 110.6° |
| C17 | N16 | C8 | 113.1° | 111.0° |
| N16 | C17 | H14 | 109.9° | 109.9° |
| N16 | C17 | H15 | 109.9° | 109.9° |
| N16 | C8 | C9 | 107.1° | 109.5° |
| N16 | C8 | H17 | 110.0° | 109.5° |
| N16 | C8 | H18 | 110.1° | 109.4° |
| C8 | C9 | C18 | 119.3° | 119.9° |
| C8 | C9 | C10 | 121.0° | 120.0° |
| C9 | C8 | H17 | 110.0° | 109.5° |
| C9 | C8 | H18 | 110.1° | 109.5° |
| C9 | C18 | C16 | 120.2° | 119.9° |
| C18 | C9 | C10 | 119.8° | 120.1° |
| C9 | C18 | H16 | 119.9° | 120.0° |
| C18 | C16 | C12 | 119.9° | 120.0° |
| C18 | C16 | H13 | 120.1° | 120.0° |
| C16 | C18 | H16 | 119.9° | 120.0° |
| C9 | C10 | C11 | 120.0° | 120.0° |
| C9 | C10 | H6 | 120.0° | 120.0° |
| C16 | C12 | C11 | 120.4° | 120.0° |
| C16 | C12 | C19 | 117.8° | 120.0° |
| C12 | C16 | H13 | 120.1° | 120.0° |
| C10 | C11 | C12 | 119.7° | 120.0° |
| C11 | C10 | H6 | 120.0° | 120.0° |
| C10 | C11 | H7 | 120.1° | 120.0° |
| C11 | C12 | C19 | 121.8° | 120.0° |
| C12 | C11 | H7 | 120.1° | 120.0° |
| C12 | C19 | F20 | 108.2° | 109.5° |
| C12 | C19 | F22 | 111.8° | 109.5° |
| C12 | C19 | F21 | 110.2° | 109.5° |
| F20 | C19 | F22 | 107.4° | 109.5° |
| F20 | C19 | F21 | 108.1° | 109.5° |
| F22 | C19 | F21 | 111.1° | 109.4° |
| H4 | C7 | H5 | 109.4° | 109.5° |
| H9 | C14 | H10 | 109.5° | 110.8° |
| H11 | C15 | H12 | 109.5° | 110.7° |
| H14 | C17 | H15 | 109.5° | 110.1° |
| H17 | C8 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C1 | C6 | C5 | H3 | 180.0° | 180.0° |
| C6 | C1 | C2 | C7 | 178.7° | 180.0° |
| C6 | C1 | C2 | C3 | 1.3° | 0.0° |
| C1 | C6 | C5 | N12 | 177.4° | 180.0° |
| C1 | C6 | C5 | C4 | 0.6° | 0.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.0° |
| C1 | C2 | C7 | C3 | 180.0° | 180.0° |
| C1 | C2 | C7 | O9 | 138.2° | 0.0° |
| C1 | C2 | C3 | C4 | 0.9° | 0.0° |
| C1 | C2 | C3 | N8 | 177.7° | 180.0° |
| C2 | C1 | C6 | H3 | 179.5° | 180.0° |
| C1 | C2 | C7 | H4 | 101.3° | 120.0° |
| C1 | C2 | C7 | H5 | 17.7° | 120.0° |
| C6 | C5 | N12 | C4 | 176.5° | 179.9° |
| C6 | C5 | N12 | C13 | 156.6° | 0.0° |
| C6 | C5 | C4 | C3 | 1.0° | 0.0° |
| C5 | C6 | C1 | H1 | 179.5° | 179.7° |
| C6 | C5 | C4 | H2 | 179.1° | 180.0° |
| C6 | C5 | N12 | H19 | 33.2° | 180.0° |
| C2 | C7 | O9 | H4 | 120.4° | 120.1° |
| C2 | C7 | O9 | H5 | 120.5° | 120.0° |
| C7 | C2 | C3 | C4 | 179.0° | 180.0° |
| C7 | C2 | C3 | N8 | 2.3° | 0.1° |
| C7 | C2 | C1 | H1 | 1.3° | 0.3° |
| C2 | C7 | H4 | H5 | 118.6° | 120.0° |
| C2 | C7 | O9 | H21 | 61.7° | 180.0° |
| O9 | C7 | C2 | C3 | 41.8° | 180.0° |
| O9 | C7 | H4 | H5 | 118.7° | 120.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | C4 | N8 | 178.7° | 180.0° |
| C2 | C3 | N8 | O10 | 46.0° | 0.0° |
| C2 | C3 | N8 | O11 | 138.1° | 180.0° |
| C3 | C2 | C1 | H1 | 178.7° | 179.7° |
| C2 | C3 | C4 | H2 | 179.8° | 180.0° |
| C3 | C2 | C7 | H4 | 78.7° | 59.9° |
| C3 | C2 | C7 | H5 | 162.2° | 60.1° |
| C5 | N12 | C13 | H19 | 123.3° | 180.0° |
| C5 | N12 | C13 | C14 | 120.8° | 89.2° |
| N12 | C5 | C4 | C3 | 177.3° | 180.0° |
| C5 | N12 | C13 | C17 | 3.3° | 155.0° |
| N12 | C5 | C4 | H2 | 2.7° | 0.0° |
| N12 | C5 | C6 | H3 | 2.6° | 0.1° |
| C5 | N12 | C13 | H8 | 123.9° | 32.9° |
| C4 | C5 | N12 | C13 | 26.9° | 180.0° |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | N8 | 178.9° | 180.0° |
| C4 | C5 | C6 | H3 | 179.4° | 180.0° |
| C4 | C5 | N12 | H19 | 150.3° | 0.1° |
| N12 | C13 | C14 | C17 | 131.0° | 119.0° |
| N12 | C13 | C14 | H8 | 115.8° | 122.1° |
| N12 | C13 | C14 | C15 | 135.4° | 97.0° |
| N12 | C13 | C17 | H8 | 120.9° | 122.1° |
| N12 | C13 | C17 | N16 | 143.9° | 120.2° |
| N12 | C13 | C14 | H9 | 105.5° | 144.6° |
| N12 | C13 | C14 | H10 | 16.2° | 21.3° |
| N12 | C13 | C17 | H14 | 24.1° | 0.9° |
| N12 | C13 | C17 | H15 | 96.4° | 120.4° |
| C13 | C14 | C15 | H9 | 119.1° | 118.3° |
| C13 | C14 | C15 | H10 | 119.1° | 118.4° |
| C14 | C13 | C17 | H8 | 113.2° | 118.9° |
| C13 | C14 | C15 | N16 | 10.9° | 37.4° |
| C14 | C13 | C17 | N16 | 18.0° | 1.2° |
| C13 | C14 | H9 | H10 | 122.5° | 123.3° |
| C13 | C14 | C15 | H11 | 131.1° | 155.9° |
| C13 | C14 | C15 | H12 | 109.2° | 81.0° |
| C14 | C13 | C17 | H14 | 101.7° | 118.1° |
| C14 | C13 | C17 | H15 | 137.7° | 120.6° |
| C14 | C13 | N12 | H19 | 115.9° | 90.8° |
| C15 | C14 | C13 | C17 | 4.4° | 21.9° |
| C14 | C15 | N16 | H11 | 120.2° | 118.5° |
| C14 | C15 | N16 | H12 | 120.2° | 118.4° |
| C14 | C15 | N16 | C17 | 22.1° | 39.2° |
| C14 | C15 | N16 | C8 | 143.1° | 159.7° |
| C15 | C14 | C13 | H8 | 108.8° | 140.9° |
| C15 | C14 | H9 | H10 | 122.5° | 123.2° |
| C14 | C15 | H11 | H12 | 119.5° | 123.1° |
| C4 | C3 | N8 | O10 | 132.6° | 180.0° |
| C4 | C3 | N8 | O11 | 43.2° | 0.0° |
| C3 | N8 | O10 | O11 | 176.0° | 180.0° |
| N8 | C3 | C4 | H2 | 1.1° | 0.0° |
| C13 | C17 | N16 | C15 | 24.4° | 25.3° |
| C13 | C17 | N16 | H14 | 119.7° | 119.4° |
| C13 | C17 | N16 | H15 | 119.7° | 119.4° |
| C13 | C17 | N16 | C8 | 142.0° | 145.9° |
| C17 | C13 | C14 | H9 | 123.6° | 96.4° |
| C17 | C13 | C14 | H10 | 114.8° | 140.3° |
| C13 | C17 | H14 | H15 | 120.8° | 121.2° |
| C17 | C13 | N12 | H19 | 120.0° | 25.0° |
| C15 | N16 | C17 | C8 | 117.6° | 120.5° |
| C15 | N16 | C8 | C9 | 164.8° | 69.8° |
| N16 | C15 | C14 | H9 | 108.2° | 81.0° |
| N16 | C15 | C14 | H10 | 130.1° | 155.8° |
| N16 | C15 | H11 | H12 | 119.5° | 123.0° |
| C15 | N16 | C17 | H14 | 95.3° | 94.0° |
| C15 | N16 | C17 | H15 | 144.1° | 144.7° |
| C15 | N16 | C8 | H17 | 75.6° | 170.1° |
| C15 | N16 | C8 | H18 | 45.1° | 50.1° |
| C17 | N16 | C8 | C9 | 48.9° | 172.8° |
| N16 | C17 | C13 | H8 | 95.2° | 117.7° |
| C17 | N16 | C15 | H11 | 142.2° | 157.7° |
| C17 | N16 | C15 | H12 | 98.1° | 79.3° |
| N16 | C17 | H14 | H15 | 120.8° | 121.2° |
| C17 | N16 | C8 | H17 | 168.5° | 52.7° |
| C17 | N16 | C8 | H18 | 70.8° | 67.3° |
| N16 | C8 | C9 | H17 | 119.6° | 120.0° |
| N16 | C8 | C9 | H18 | 119.6° | 119.9° |
| N16 | C8 | C9 | C18 | 97.1° | 90.3° |
| N16 | C8 | C9 | C10 | 82.2° | 90.0° |
| C8 | N16 | C15 | H11 | 96.8° | 81.8° |
| C8 | N16 | C15 | H12 | 22.9° | 41.3° |
| C8 | N16 | C17 | H14 | 22.3° | 26.5° |
| C8 | N16 | C17 | H15 | 98.2° | 94.8° |
| N16 | C8 | H17 | H18 | 121.1° | 119.9° |
| C8 | C9 | C18 | C10 | 179.3° | 179.7° |
| C8 | C9 | C18 | C16 | 177.9° | 179.7° |
| C8 | C9 | C10 | C11 | 178.8° | 179.7° |
| C8 | C9 | C10 | H6 | 1.3° | 0.3° |
| C8 | C9 | C18 | H16 | 2.1° | 0.2° |
| C9 | C8 | H17 | H18 | 121.1° | 120.1° |
| C9 | C18 | C16 | H16 | 180.0° | 180.0° |
| C9 | C18 | C16 | C12 | 1.9° | 0.0° |
| C18 | C9 | C10 | C11 | 0.6° | 0.0° |
| C18 | C9 | C10 | H6 | 179.4° | 180.0° |
| C9 | C18 | C16 | H13 | 178.1° | 179.9° |
| C18 | C9 | C8 | H17 | 143.3° | 29.7° |
| C18 | C9 | C8 | H18 | 22.5° | 149.8° |
| C16 | C18 | C9 | C10 | 1.4° | 0.0° |
| C18 | C16 | C12 | H13 | 180.0° | 179.9° |
| C18 | C16 | C12 | C11 | 1.6° | 0.1° |
| C18 | C16 | C12 | C19 | 179.9° | 179.9° |
| C9 | C10 | C11 | H6 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.0° |
| C9 | C10 | C11 | H7 | 179.7° | 180.0° |
| C10 | C9 | C18 | H16 | 178.6° | 180.0° |
| C10 | C9 | C8 | H17 | 37.4° | 150.0° |
| C10 | C9 | C8 | H18 | 158.2° | 30.0° |
| C16 | C12 | C11 | C10 | 0.7° | 0.1° |
| C16 | C12 | C11 | C19 | 178.3° | 180.0° |
| C16 | C12 | C19 | F20 | 57.4° | 30.0° |
| C16 | C12 | C19 | F22 | 60.6° | 90.0° |
| C16 | C12 | C19 | F21 | 175.4° | 150.0° |
| C16 | C12 | C11 | H7 | 179.2° | 180.0° |
| C12 | C16 | C18 | H16 | 178.1° | 179.9° |
| C10 | C11 | C12 | H7 | 180.0° | 179.9° |
| C10 | C11 | C12 | C19 | 179.0° | 179.9° |
| C11 | C12 | C19 | F20 | 120.9° | 150.0° |
| C11 | C12 | C19 | F22 | 121.1° | 90.0° |
| C11 | C12 | C19 | F21 | 3.0° | 30.0° |
| C12 | C11 | C10 | H6 | 179.8° | 180.0° |
| C11 | C12 | C16 | H13 | 178.4° | 180.0° |
| C12 | C19 | F20 | F22 | 120.8° | 120.0° |
| C12 | C19 | F20 | F21 | 119.3° | 120.0° |
| C12 | C19 | F22 | F21 | 123.5° | 120.0° |
| C19 | C12 | C11 | H7 | 0.9° | 0.0° |
| C19 | C12 | C16 | H13 | 0.1° | 0.0° |
| F20 | C19 | F22 | F21 | 118.0° | 120.0° |
| H1 | C1 | C6 | H3 | 0.5° | 0.3° |
| H4 | C7 | O9 | H21 | 58.8° | 59.9° |
| H5 | C7 | O9 | H21 | 177.9° | 60.1° |
| H6 | C10 | C11 | H7 | 0.3° | 0.0° |
| H8 | C13 | C14 | H9 | 10.3° | 22.5° |
| H8 | C13 | C14 | H10 | 132.0° | 100.8° |
| H8 | C13 | C17 | H14 | 145.1° | 123.0° |
| H8 | C13 | C17 | H15 | 24.5° | 1.7° |
| H8 | C13 | N12 | H19 | 0.6° | 147.1° |
| H9 | C14 | C15 | H11 | 11.9° | 37.5° |
| H9 | C14 | C15 | H12 | 131.6° | 160.6° |
| H10 | C14 | C15 | H11 | 109.8° | 85.7° |
| H10 | C14 | C15 | H12 | 9.9° | 37.4° |
| H13 | C16 | C18 | H16 | 2.0° | 0.0° |
