DF7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.37Å | 1.40Å | Aromatic |
| C18 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C16 | sing | 1.41Å | 1.46Å | Aromatic |
| C12 | N11 | sing | 1.38Å | 1.44Å | Aromatic |
| C16 | C9 | sing | 1.47Å | 1.49Å | Aromatic |
| O11 | N8 | sing | 1.22Å | 1.25Å | |
| O10 | N8 | doub | 1.22Å | 1.24Å | |
| N11 | C10 | sing | 1.37Å | 1.51Å | Aromatic |
| N8 | C3 | sing | 1.48Å | 1.41Å | |
| C9 | C10 | doub | 1.34Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.50Å | |
| C8 | N16 | sing | 1.47Å | 1.46Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | N16 | sing | 1.49Å | 1.48Å | |
| C17 | C13 | sing | 1.55Å | 1.53Å | |
| N16 | C15 | sing | 1.48Å | 1.45Å | |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C2 | sing | 1.51Å | 1.51Å | |
| C7 | O9 | sing | 1.43Å | 1.42Å | |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.54Å | 1.50Å | |
| C5 | N12 | sing | 1.40Å | 1.34Å | |
| C5 | C6 | doub | 1.39Å | 1.37Å | Aromatic |
| C13 | N12 | sing | 1.46Å | 1.43Å | |
| C13 | C14 | sing | 1.55Å | 1.51Å | |
| C1 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| O9 | H7 | sing | 0.97Å | 0.95Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.08Å | 1.08Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| C8 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| N11 | H21 | sing | 0.97Å | 1.00Å | |
| N12 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | C18 | 122.4° | 120.6° |
| C19 | C20 | C21 | 121.9° | 120.5° |
| C20 | C19 | H8 | 118.8° | 119.7° |
| C19 | C20 | H9 | 119.1° | 119.7° |
| C19 | C18 | C12 | 117.0° | 119.8° |
| C18 | C19 | H8 | 118.8° | 119.7° |
| C19 | C18 | H12 | 121.5° | 120.1° |
| C20 | C21 | C16 | 116.8° | 119.8° |
| C20 | C21 | H4 | 121.6° | 120.1° |
| C21 | C20 | H9 | 119.1° | 119.7° |
| C18 | C12 | C16 | 120.6° | 119.3° |
| C18 | C12 | N11 | 127.7° | 133.5° |
| C12 | C18 | H12 | 121.5° | 120.1° |
| C21 | C16 | C12 | 121.3° | 119.9° |
| C21 | C16 | C9 | 133.7° | 134.1° |
| C16 | C21 | H4 | 121.6° | 120.1° |
| C16 | C12 | N11 | 111.7° | 107.1° |
| C12 | C16 | C9 | 105.1° | 106.0° |
| C12 | N11 | C10 | 104.6° | 109.9° |
| C12 | N11 | H21 | 127.7° | 125.0° |
| C16 | C9 | C10 | 109.2° | 107.0° |
| C16 | C9 | C8 | 123.1° | 126.5° |
| O11 | N8 | O10 | 118.7° | 120.0° |
| O11 | N8 | C3 | 123.6° | 120.0° |
| O10 | N8 | C3 | 117.6° | 120.0° |
| N11 | C10 | C9 | 109.4° | 110.0° |
| N11 | C10 | H15 | 125.3° | 124.9° |
| C10 | N11 | H21 | 127.7° | 125.1° |
| N8 | C3 | C4 | 118.2° | 120.0° |
| N8 | C3 | C2 | 122.4° | 119.9° |
| C10 | C9 | C8 | 127.7° | 126.5° |
| C9 | C10 | H15 | 125.3° | 125.1° |
| C9 | C8 | N16 | 106.7° | 109.5° |
| C9 | C8 | H18 | 110.2° | 109.4° |
| C9 | C8 | H19 | 110.1° | 109.5° |
| C8 | N16 | C17 | 114.7° | 111.0° |
| C8 | N16 | C15 | 99.3° | 111.1° |
| N16 | C8 | H18 | 110.2° | 109.5° |
| N16 | C8 | H19 | 110.1° | 109.5° |
| C4 | C3 | C2 | 119.4° | 120.1° |
| C3 | C4 | C5 | 118.5° | 119.9° |
| C3 | C4 | H2 | 120.8° | 120.1° |
| C3 | C2 | C7 | 123.1° | 120.0° |
| C3 | C2 | C1 | 121.0° | 120.2° |
| N16 | C17 | C13 | 100.8° | 103.2° |
| C17 | N16 | C15 | 107.1° | 105.8° |
| N16 | C17 | H10 | 111.6° | 110.7° |
| N16 | C17 | H11 | 111.6° | 110.7° |
| C17 | C13 | N12 | 123.7° | 110.7° |
| C17 | C13 | C14 | 102.2° | 102.9° |
| C13 | C17 | H10 | 111.6° | 110.7° |
| C13 | C17 | H11 | 111.6° | 110.7° |
| C17 | C13 | H20 | 107.8° | 110.7° |
| N16 | C15 | C14 | 108.1° | 107.1° |
| N16 | C15 | H13 | 109.8° | 109.9° |
| N16 | C15 | H14 | 109.8° | 110.1° |
| C4 | C5 | N12 | 126.1° | 120.0° |
| C4 | C5 | C6 | 121.6° | 119.9° |
| C5 | C4 | H2 | 120.8° | 120.1° |
| C2 | C7 | O9 | 106.9° | 109.5° |
| C7 | C2 | C1 | 115.8° | 119.9° |
| C2 | C7 | H16 | 110.1° | 109.5° |
| C2 | C7 | H17 | 110.1° | 109.5° |
| C7 | O9 | H7 | 109.5° | 114.0° |
| O9 | C7 | H16 | 110.1° | 109.4° |
| O9 | C7 | H17 | 110.1° | 109.5° |
| C2 | C1 | C6 | 119.8° | 120.0° |
| C2 | C1 | H1 | 120.1° | 120.0° |
| C15 | C14 | C13 | 96.8° | 105.2° |
| C15 | C14 | H5 | 112.5° | 110.3° |
| C15 | C14 | H6 | 112.5° | 110.3° |
| C14 | C15 | H13 | 109.8° | 109.9° |
| C14 | C15 | H14 | 109.8° | 109.9° |
| N12 | C5 | C6 | 112.3° | 120.1° |
| C5 | N12 | C13 | 131.8° | 120.0° |
| C5 | N12 | H22 | 103.6° | 120.0° |
| C5 | C6 | C1 | 119.7° | 119.9° |
| C5 | C6 | H3 | 120.2° | 120.1° |
| N12 | C13 | C14 | 105.0° | 110.8° |
| N12 | C13 | H20 | 109.0° | 110.6° |
| C13 | N12 | H22 | 103.7° | 120.0° |
| C13 | C14 | H5 | 112.5° | 110.3° |
| C13 | C14 | H6 | 112.5° | 110.3° |
| C14 | C13 | H20 | 108.0° | 110.8° |
| C6 | C1 | H1 | 120.1° | 120.0° |
| C1 | C6 | H3 | 120.1° | 120.0° |
| H5 | C14 | H6 | 109.5° | 110.3° |
| H10 | C17 | H11 | 109.4° | 110.7° |
| H13 | C15 | H14 | 109.5° | 109.9° |
| H16 | C7 | H17 | 109.4° | 109.4° |
| H18 | C8 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | C18 | H8 | 180.0° | 179.5° |
| C19 | C20 | C21 | H9 | 180.0° | 180.0° |
| C20 | C19 | C18 | C12 | 0.4° | 0.7° |
| C19 | C20 | C21 | C16 | 0.1° | 0.0° |
| C19 | C20 | C21 | H4 | 179.9° | 179.8° |
| C20 | C19 | C18 | H12 | 179.7° | 180.0° |
| C18 | C19 | C20 | C21 | 0.4° | 0.5° |
| C19 | C18 | C12 | H12 | 180.0° | 179.3° |
| C19 | C18 | C12 | C16 | 0.0° | 0.5° |
| C19 | C18 | C12 | N11 | 180.0° | 180.0° |
| C18 | C19 | C20 | H9 | 179.6° | 179.5° |
| C20 | C21 | C16 | H4 | 180.0° | 179.8° |
| C20 | C21 | C16 | C12 | 0.2° | 0.2° |
| C20 | C21 | C16 | C9 | 179.8° | 179.7° |
| C21 | C20 | C19 | H8 | 179.6° | 180.0° |
| C18 | C12 | C16 | C21 | 0.3° | 0.0° |
| C18 | C12 | C16 | N11 | 180.0° | 179.6° |
| C18 | C12 | C16 | C9 | 179.9° | 180.0° |
| C18 | C12 | N11 | C10 | 179.9° | 179.8° |
| C12 | C18 | C19 | H8 | 179.7° | 179.8° |
| C18 | C12 | N11 | H21 | 0.1° | 0.1° |
| C21 | C16 | C12 | C9 | 179.7° | 180.0° |
| C21 | C16 | C12 | N11 | 179.7° | 179.6° |
| C21 | C16 | C9 | C10 | 179.6° | 180.0° |
| C21 | C16 | C9 | C8 | 0.1° | 0.0° |
| C16 | C21 | C20 | H9 | 179.9° | 180.0° |
| C16 | C12 | N11 | C10 | 0.0° | 0.7° |
| C12 | C16 | C9 | C10 | 0.0° | 0.0° |
| C12 | C16 | C9 | C8 | 179.7° | 180.0° |
| C12 | C16 | C21 | H4 | 179.8° | 180.0° |
| C16 | C12 | C18 | H12 | 180.0° | 179.8° |
| C16 | C12 | N11 | H21 | 179.9° | 179.5° |
| N11 | C12 | C16 | C9 | 0.0° | 0.4° |
| C12 | N11 | C10 | H21 | 180.0° | 179.8° |
| C12 | N11 | C10 | C9 | 0.0° | 0.7° |
| N11 | C12 | C18 | H12 | 0.0° | 0.7° |
| C12 | N11 | C10 | H15 | 180.0° | 179.7° |
| C16 | C9 | C10 | N11 | 0.0° | 0.4° |
| C16 | C9 | C10 | C8 | 179.7° | 180.0° |
| C16 | C9 | C8 | N16 | 79.2° | 80.0° |
| C9 | C16 | C21 | H4 | 0.2° | 0.0° |
| C16 | C9 | C10 | H15 | 180.0° | 180.0° |
| C16 | C9 | C8 | H18 | 161.2° | 160.0° |
| C16 | C9 | C8 | H19 | 40.3° | 40.0° |
| O11 | N8 | O10 | C3 | 179.8° | 179.9° |
| O11 | N8 | C3 | C4 | 151.9° | 180.0° |
| O11 | N8 | C3 | C2 | 28.8° | 0.0° |
| O10 | N8 | C3 | C4 | 28.0° | 0.1° |
| O10 | N8 | C3 | C2 | 151.3° | 180.0° |
| N11 | C10 | C9 | H15 | 180.0° | 179.6° |
| N11 | C10 | C9 | C8 | 179.7° | 179.6° |
| N8 | C3 | C4 | C2 | 179.3° | 180.0° |
| N8 | C3 | C4 | C5 | 179.7° | 179.9° |
| N8 | C3 | C2 | C7 | 0.2° | 0.0° |
| N8 | C3 | C2 | C1 | 179.3° | 180.0° |
| N8 | C3 | C4 | H2 | 0.3° | 0.1° |
| C10 | C9 | C8 | N16 | 100.4° | 100.0° |
| C10 | C9 | C8 | H18 | 19.2° | 20.0° |
| C10 | C9 | C8 | H19 | 140.1° | 140.0° |
| C9 | C10 | N11 | H21 | 179.9° | 179.5° |
| C9 | C8 | N16 | H18 | 119.6° | 120.0° |
| C9 | C8 | N16 | H19 | 119.5° | 120.0° |
| C9 | C8 | N16 | C17 | 144.2° | 170.0° |
| C9 | C8 | N16 | C15 | 102.0° | 72.6° |
| C8 | C9 | C10 | H15 | 0.3° | 0.0° |
| C9 | C8 | H18 | H19 | 121.3° | 119.9° |
| C8 | N16 | C17 | C15 | 109.1° | 120.6° |
| C8 | N16 | C17 | C13 | 129.4° | 159.7° |
| C8 | N16 | C15 | C14 | 109.1° | 145.9° |
| C8 | N16 | C17 | H10 | 10.8° | 81.8° |
| C8 | N16 | C17 | H11 | 112.1° | 41.3° |
| C8 | N16 | C15 | H13 | 131.2° | 26.5° |
| C8 | N16 | C15 | H14 | 10.7° | 94.7° |
| N16 | C8 | H18 | H19 | 121.3° | 120.0° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C7 | 179.5° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C3 | C4 | C5 | N12 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 1.2° | 0.0° |
| C2 | C3 | C4 | C5 | 0.9° | 0.0° |
| C3 | C2 | C7 | C1 | 179.6° | 180.0° |
| C3 | C2 | C7 | O9 | 163.9° | 180.0° |
| C3 | C2 | C1 | C6 | 0.7° | 0.0° |
| C3 | C2 | C1 | H1 | 179.4° | 179.7° |
| C2 | C3 | C4 | H2 | 179.1° | 180.0° |
| C3 | C2 | C7 | H16 | 76.5° | 60.0° |
| C3 | C2 | C7 | H17 | 44.3° | 59.9° |
| N16 | C17 | C13 | H10 | 118.6° | 118.5° |
| N16 | C17 | C13 | H11 | 118.6° | 118.5° |
| C17 | N16 | C15 | C14 | 10.5° | 25.3° |
| N16 | C17 | C13 | N12 | 161.2° | 155.8° |
| N16 | C17 | C13 | C14 | 43.7° | 37.3° |
| N16 | C17 | H10 | H11 | 124.1° | 123.1° |
| C17 | N16 | C15 | H13 | 109.3° | 94.1° |
| C17 | N16 | C15 | H14 | 130.3° | 144.8° |
| C17 | N16 | C8 | H18 | 96.3° | 70.0° |
| C17 | N16 | C8 | H19 | 24.6° | 50.0° |
| N16 | C17 | C13 | H20 | 70.0° | 81.2° |
| C13 | C17 | N16 | C15 | 20.3° | 39.2° |
| C17 | C13 | C14 | C15 | 48.4° | 21.9° |
| C17 | C13 | N12 | C5 | 19.3° | 155.0° |
| C17 | C13 | N12 | C14 | 116.2° | 113.5° |
| C17 | C13 | N12 | H20 | 128.3° | 123.2° |
| C17 | C13 | C14 | H20 | 113.6° | 118.4° |
| C17 | C13 | C14 | H5 | 166.3° | 140.9° |
| C17 | C13 | C14 | H6 | 69.4° | 97.0° |
| C13 | C17 | H10 | H11 | 124.0° | 123.1° |
| C17 | C13 | N12 | H22 | 103.5° | 25.0° |
| N16 | C15 | C14 | H13 | 119.8° | 119.4° |
| N16 | C15 | C14 | H14 | 119.8° | 119.6° |
| N16 | C15 | C14 | C13 | 36.5° | 1.3° |
| N16 | C15 | C14 | H5 | 154.4° | 117.7° |
| N16 | C15 | C14 | H6 | 81.4° | 120.2° |
| C15 | N16 | C17 | H10 | 98.3° | 157.6° |
| C15 | N16 | C17 | H11 | 138.8° | 79.3° |
| N16 | C15 | H13 | H14 | 120.7° | 121.3° |
| C15 | N16 | C8 | H18 | 17.5° | 47.4° |
| C15 | N16 | C8 | H19 | 138.4° | 167.4° |
| C4 | C5 | N12 | C6 | 178.7° | 180.0° |
| C4 | C5 | N12 | C13 | 13.3° | 180.0° |
| C4 | C5 | C6 | C1 | 0.5° | 0.0° |
| C4 | C5 | C6 | H3 | 179.5° | 179.7° |
| C4 | C5 | N12 | H22 | 136.2° | 0.0° |
| C2 | C7 | O9 | H16 | 119.6° | 120.0° |
| C2 | C7 | O9 | H17 | 119.6° | 120.0° |
| C7 | C2 | C1 | C6 | 179.7° | 180.0° |
| C7 | C2 | C1 | H1 | 0.2° | 0.3° |
| C2 | C7 | O9 | H7 | 180.0° | 180.0° |
| C2 | C7 | H16 | H17 | 121.2° | 120.0° |
| O9 | C7 | C2 | C1 | 15.7° | 0.0° |
| O9 | C7 | H16 | H17 | 121.2° | 120.0° |
| C2 | C1 | C6 | C5 | 0.4° | 0.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C2 | C1 | C6 | H3 | 179.6° | 179.7° |
| C1 | C2 | C7 | H16 | 103.9° | 120.0° |
| C1 | C2 | C7 | H17 | 135.3° | 120.0° |
| C15 | C14 | C13 | N12 | 178.7° | 140.3° |
| C15 | C14 | C13 | H5 | 117.9° | 119.0° |
| C15 | C14 | C13 | H6 | 117.9° | 118.9° |
| C15 | C14 | H5 | H6 | 125.9° | 122.1° |
| C14 | C15 | H13 | H14 | 120.6° | 121.1° |
| C15 | C14 | C13 | H20 | 65.1° | 96.5° |
| C5 | N12 | C13 | H22 | 122.8° | 180.0° |
| C5 | N12 | C13 | C14 | 135.6° | 91.4° |
| N12 | C5 | C6 | C1 | 179.3° | 180.0° |
| N12 | C5 | C4 | H2 | 0.2° | 0.0° |
| N12 | C5 | C6 | H3 | 0.7° | 0.3° |
| C5 | N12 | C13 | H20 | 108.9° | 31.9° |
| C6 | C5 | N12 | C13 | 167.9° | 0.0° |
| C5 | C6 | C1 | H3 | 180.0° | 179.7° |
| C5 | C6 | C1 | H1 | 179.6° | 179.7° |
| C6 | C5 | C4 | H2 | 178.8° | 180.0° |
| C6 | C5 | N12 | H22 | 45.1° | 180.0° |
| N12 | C13 | C14 | H20 | 116.2° | 123.2° |
| N12 | C13 | C14 | H5 | 63.4° | 100.7° |
| N12 | C13 | C14 | H6 | 60.8° | 21.4° |
| N12 | C13 | C17 | H10 | 42.6° | 85.8° |
| N12 | C13 | C17 | H11 | 80.2° | 37.3° |
| C13 | C14 | H5 | H6 | 125.9° | 122.1° |
| C14 | C13 | C17 | H10 | 74.9° | 155.8° |
| C14 | C13 | C17 | H11 | 162.3° | 81.2° |
| C13 | C14 | C15 | H13 | 83.3° | 118.1° |
| C13 | C14 | C15 | H14 | 156.3° | 120.9° |
| C14 | C13 | N12 | H22 | 12.7° | 88.6° |
| H1 | C1 | C6 | H3 | 0.4° | 0.0° |
| H4 | C21 | C20 | H9 | 0.1° | 0.3° |
| H5 | C14 | C15 | H13 | 34.6° | 122.9° |
| H5 | C14 | C15 | H14 | 85.8° | 1.9° |
| H5 | C14 | C13 | H20 | 52.7° | 22.5° |
| H6 | C14 | C15 | H13 | 158.9° | 0.8° |
| H6 | C14 | C15 | H14 | 38.5° | 120.2° |
| H6 | C14 | C13 | H20 | 177.0° | 144.6° |
| H7 | O9 | C7 | H16 | 60.4° | 60.0° |
| H7 | O9 | C7 | H17 | 60.4° | 59.9° |
| H8 | C19 | C20 | H9 | 0.4° | 0.0° |
| H8 | C19 | C18 | H12 | 0.3° | 0.5° |
| H10 | C17 | C13 | H20 | 171.4° | 37.3° |
| H11 | C17 | C13 | H20 | 48.6° | 160.4° |
| H15 | C10 | N11 | H21 | 0.1° | 0.1° |
| H20 | C13 | N12 | H22 | 128.2° | 148.1° |
