7QJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.51Å | |
| C14 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C | N | sing | 1.46Å | 1.47Å | |
| C13 | C12 | sing | 1.54Å | 1.53Å | |
| C9 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C9 | N | sing | 1.40Å | 1.44Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| N | C1 | sing | 1.39Å | 1.41Å | |
| C12 | C11 | sing | 1.54Å | 1.52Å | |
| C1 | N2 | doub | 1.33Å | 1.34Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| N2 | C5 | sing | 1.32Å | 1.32Å | Aromatic |
| O2 | C8 | doub | 1.21Å | 1.20Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | O1 | sing | 1.34Å | 1.31Å | |
| C8 | C7 | sing | 1.51Å | 1.50Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C6 | O | sing | 1.43Å | 1.43Å | |
| C5 | O | sing | 1.36Å | 1.33Å | |
| C5 | N1 | doub | 1.32Å | 1.32Å | Aromatic |
| C3 | N1 | sing | 1.33Å | 1.33Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| F2 | C4 | sing | 1.40Å | 1.34Å | |
| C4 | F1 | sing | 1.40Å | 1.34Å | |
| C4 | F | sing | 1.40Å | 1.32Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| O1 | H6 | sing | 0.97Å | 0.95Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C16 | C17 | 120.2° | 120.0° |
| C16 | C15 | C14 | 120.5° | 120.4° |
| C15 | C16 | H11 | 119.9° | 120.0° |
| C16 | C15 | H12 | 119.7° | 119.8° |
| C16 | C17 | C9 | 119.4° | 119.9° |
| C16 | C17 | H10 | 120.3° | 120.0° |
| C17 | C16 | H11 | 119.9° | 120.0° |
| C15 | C14 | C13 | 129.1° | 130.4° |
| C15 | C14 | C10 | 120.7° | 119.8° |
| C14 | C15 | H12 | 119.8° | 119.8° |
| C17 | C9 | C10 | 120.7° | 120.1° |
| C17 | C9 | N | 119.5° | 119.9° |
| C9 | C17 | H10 | 120.3° | 120.1° |
| C13 | C14 | C10 | 110.1° | 109.8° |
| C14 | C13 | C12 | 103.7° | 105.1° |
| C14 | C13 | H13 | 110.9° | 110.3° |
| C14 | C13 | H14 | 110.9° | 110.3° |
| C14 | C10 | C9 | 118.4° | 119.9° |
| C14 | C10 | C11 | 110.7° | 109.8° |
| C | N | C9 | 115.4° | 120.0° |
| C | N | C1 | 118.1° | 120.0° |
| N | C | H7 | 109.5° | 109.5° |
| N | C | H8 | 109.5° | 109.5° |
| N | C | H9 | 109.5° | 109.5° |
| C13 | C12 | C11 | 106.4° | 102.7° |
| C12 | C13 | H13 | 110.9° | 110.4° |
| C12 | C13 | H14 | 110.9° | 110.3° |
| C13 | C12 | H15 | 110.2° | 110.8° |
| C13 | C12 | H16 | 110.2° | 110.8° |
| C10 | C9 | N | 119.4° | 120.0° |
| C9 | C10 | C11 | 130.8° | 130.4° |
| C9 | N | C1 | 123.6° | 120.0° |
| C10 | C11 | C12 | 103.2° | 105.3° |
| C10 | C11 | H17 | 111.0° | 110.3° |
| C10 | C11 | H18 | 111.0° | 110.3° |
| N | C1 | N2 | 115.2° | 120.4° |
| N | C1 | C2 | 122.1° | 120.6° |
| C11 | C12 | H15 | 110.2° | 111.4° |
| C11 | C12 | H16 | 110.2° | 110.1° |
| C12 | C11 | H17 | 111.0° | 110.7° |
| C12 | C11 | H18 | 111.0° | 109.7° |
| N2 | C1 | C2 | 122.7° | 119.0° |
| C1 | N2 | C5 | 116.3° | 120.6° |
| C1 | C2 | C3 | 113.3° | 118.5° |
| C1 | C2 | H5 | 123.4° | 120.8° |
| N2 | C5 | O | 116.3° | 119.1° |
| N2 | C5 | N1 | 128.4° | 121.7° |
| O2 | C8 | O1 | 123.8° | 120.0° |
| O2 | C8 | C7 | 123.2° | 120.0° |
| C2 | C3 | N1 | 125.5° | 119.3° |
| C2 | C3 | C4 | 120.3° | 120.4° |
| C3 | C2 | H5 | 123.4° | 120.7° |
| O1 | C8 | C7 | 113.0° | 120.0° |
| C8 | O1 | H6 | 109.5° | 117.0° |
| C8 | C7 | C6 | 113.1° | 109.4° |
| C8 | C7 | H1 | 108.6° | 109.5° |
| C8 | C7 | H2 | 108.6° | 109.5° |
| C7 | C6 | O | 105.0° | 109.5° |
| C6 | C7 | H1 | 108.6° | 109.5° |
| C6 | C7 | H2 | 108.5° | 109.4° |
| C7 | C6 | H3 | 110.6° | 109.5° |
| C7 | C6 | H4 | 110.6° | 109.5° |
| C6 | O | C5 | 123.3° | 117.0° |
| O | C6 | H3 | 110.6° | 109.5° |
| O | C6 | H4 | 110.6° | 109.4° |
| O | C5 | N1 | 114.6° | 119.1° |
| C5 | N1 | C3 | 113.7° | 120.9° |
| N1 | C3 | C4 | 114.1° | 120.4° |
| C3 | C4 | F2 | 111.9° | 109.5° |
| C3 | C4 | F1 | 112.4° | 109.5° |
| C3 | C4 | F | 111.4° | 109.5° |
| F2 | C4 | F1 | 107.4° | 109.5° |
| F2 | C4 | F | 108.0° | 109.5° |
| F1 | C4 | F | 105.4° | 109.5° |
| H1 | C7 | H2 | 109.5° | 109.5° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H7 | C | H8 | 109.4° | 109.5° |
| H7 | C | H9 | 109.5° | 109.5° |
| H8 | C | H9 | 109.5° | 109.5° |
| H13 | C13 | H14 | 109.5° | 110.4° |
| H15 | C12 | H16 | 109.5° | 110.8° |
| H17 | C11 | H18 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | C17 | H11 | 180.0° | 179.8° |
| C16 | C15 | C14 | H12 | 180.0° | 179.8° |
| C15 | C16 | C17 | C9 | 0.4° | 0.0° |
| C16 | C15 | C14 | C13 | 174.5° | 180.0° |
| C16 | C15 | C14 | C10 | 2.1° | 0.6° |
| C15 | C16 | C17 | H10 | 179.6° | 179.9° |
| C17 | C16 | C15 | C14 | 2.1° | 0.3° |
| C16 | C17 | C9 | H10 | 180.0° | 179.9° |
| C16 | C17 | C9 | C10 | 3.0° | 0.0° |
| C16 | C17 | C9 | N | 169.9° | 179.7° |
| C17 | C16 | C15 | H12 | 177.9° | 180.0° |
| C15 | C14 | C13 | C10 | 176.9° | 179.5° |
| C15 | C14 | C13 | C12 | 162.2° | 162.8° |
| C15 | C14 | C10 | C9 | 0.4° | 0.6° |
| C15 | C14 | C10 | C11 | 177.1° | 179.4° |
| C14 | C15 | C16 | H11 | 177.9° | 180.0° |
| C15 | C14 | C13 | H13 | 43.2° | 78.2° |
| C15 | C14 | C13 | H14 | 78.7° | 43.9° |
| C17 | C9 | C10 | C14 | 3.0° | 0.3° |
| C17 | C9 | N | C | 41.6° | 89.7° |
| C17 | C9 | C10 | N | 173.0° | 179.7° |
| C17 | C9 | C10 | C11 | 174.0° | 179.7° |
| C17 | C9 | N | C1 | 118.5° | 90.3° |
| C9 | C17 | C16 | H11 | 179.6° | 179.7° |
| C14 | C13 | C12 | H13 | 119.1° | 118.9° |
| C14 | C13 | C12 | H14 | 119.0° | 118.9° |
| C13 | C14 | C10 | C9 | 177.7° | 179.9° |
| C13 | C14 | C10 | C11 | 0.1° | 0.1° |
| C14 | C13 | C12 | C11 | 23.3° | 25.6° |
| C13 | C14 | C15 | H12 | 5.5° | 0.2° |
| C14 | C13 | H13 | H14 | 122.7° | 122.1° |
| C14 | C13 | C12 | H15 | 96.2° | 144.6° |
| C14 | C13 | C12 | H16 | 142.8° | 92.0° |
| C10 | C14 | C13 | C12 | 14.7° | 16.7° |
| C14 | C10 | C9 | C11 | 177.0° | 180.0° |
| C14 | C10 | C9 | N | 170.0° | 180.0° |
| C14 | C10 | C11 | C12 | 14.5° | 16.6° |
| C10 | C14 | C15 | H12 | 177.9° | 179.7° |
| C10 | C14 | C13 | H13 | 133.8° | 102.3° |
| C10 | C14 | C13 | H14 | 104.4° | 135.6° |
| C14 | C10 | C11 | H17 | 104.5° | 136.1° |
| C14 | C10 | C11 | H18 | 133.5° | 101.7° |
| C | N | C9 | C10 | 131.4° | 90.0° |
| C | N | C9 | C1 | 160.1° | 180.0° |
| C | N | C1 | N2 | 21.4° | 5.0° |
| C | N | C1 | C2 | 158.9° | 174.9° |
| N | C | H7 | H8 | 120.0° | 120.0° |
| N | C | H7 | H9 | 120.0° | 120.0° |
| N | C | H8 | H9 | 120.0° | 120.0° |
| C13 | C12 | C11 | C10 | 23.1° | 25.5° |
| C13 | C12 | C11 | H15 | 119.5° | 118.6° |
| C13 | C12 | C11 | H16 | 119.5° | 118.1° |
| C12 | C13 | H13 | H14 | 122.7° | 122.2° |
| C13 | C12 | H15 | H16 | 121.4° | 123.5° |
| C13 | C12 | C11 | H17 | 95.9° | 144.8° |
| C13 | C12 | C11 | H18 | 142.1° | 93.2° |
| C10 | C9 | N | C1 | 68.4° | 90.0° |
| C9 | C10 | C11 | C12 | 162.7° | 163.4° |
| C10 | C9 | C17 | H10 | 177.0° | 179.9° |
| C9 | C10 | C11 | H17 | 78.3° | 43.9° |
| C9 | C10 | C11 | H18 | 43.7° | 78.3° |
| N | C9 | C10 | C11 | 13.1° | 0.0° |
| C9 | N | C1 | N2 | 179.0° | 175.0° |
| C9 | N | C1 | C2 | 0.7° | 5.0° |
| C9 | N | C | H7 | 180.0° | 90.0° |
| C9 | N | C | H8 | 60.0° | 150.0° |
| C9 | N | C | H9 | 60.0° | 30.0° |
| N | C9 | C17 | H10 | 10.1° | 0.4° |
| C10 | C11 | C12 | H17 | 119.0° | 119.2° |
| C10 | C11 | C12 | H18 | 119.0° | 118.7° |
| C10 | C11 | C12 | H15 | 96.4° | 144.1° |
| C10 | C11 | C12 | H16 | 142.6° | 92.5° |
| C10 | C11 | H17 | H18 | 122.9° | 122.2° |
| N | C1 | N2 | C2 | 179.7° | 179.9° |
| N | C1 | N2 | C5 | 179.8° | 179.9° |
| N | C1 | C2 | C3 | 176.8° | 179.7° |
| N | C1 | C2 | H5 | 3.2° | 0.0° |
| C1 | N | C | H7 | 18.7° | 90.0° |
| C1 | N | C | H8 | 138.7° | 30.0° |
| C1 | N | C | H9 | 101.3° | 150.0° |
| C11 | C12 | C13 | H13 | 142.4° | 93.3° |
| C11 | C12 | C13 | H14 | 95.7° | 144.4° |
| C11 | C12 | H15 | H16 | 121.4° | 122.9° |
| C12 | C11 | H17 | H18 | 122.9° | 121.7° |
| N2 | C1 | C2 | C3 | 2.9° | 0.2° |
| C1 | N2 | C5 | O | 164.3° | 180.0° |
| C1 | N2 | C5 | N1 | 5.1° | 0.2° |
| N2 | C1 | C2 | H5 | 177.1° | 180.0° |
| C2 | C1 | N2 | C5 | 0.1° | 0.0° |
| C1 | C2 | C3 | H5 | 180.0° | 179.8° |
| C1 | C2 | C3 | N1 | 1.8° | 0.2° |
| C1 | C2 | C3 | C4 | 176.3° | 179.7° |
| N2 | C5 | O | C6 | 6.3° | 179.7° |
| N2 | C5 | O | N1 | 170.8° | 179.8° |
| N2 | C5 | N1 | C3 | 6.0° | 0.2° |
| O2 | C8 | O1 | C7 | 179.7° | 180.0° |
| O2 | C8 | C7 | C6 | 52.4° | 0.0° |
| O2 | C8 | C7 | H1 | 68.2° | 120.0° |
| O2 | C8 | C7 | H2 | 172.9° | 120.0° |
| O2 | C8 | O1 | H6 | 0.0° | 0.0° |
| C2 | C3 | N1 | C5 | 2.1° | 0.0° |
| C2 | C3 | N1 | C4 | 178.2° | 179.9° |
| C2 | C3 | C4 | F2 | 1.9° | 30.0° |
| C2 | C3 | C4 | F1 | 119.1° | 90.0° |
| C2 | C3 | C4 | F | 122.9° | 150.0° |
| O1 | C8 | C7 | C6 | 128.0° | 180.0° |
| O1 | C8 | C7 | H1 | 111.5° | 60.0° |
| O1 | C8 | C7 | H2 | 7.5° | 60.1° |
| C8 | C7 | C6 | H1 | 120.5° | 120.0° |
| C8 | C7 | C6 | H2 | 120.5° | 120.0° |
| C8 | C7 | C6 | O | 155.3° | 180.0° |
| C8 | C7 | H1 | H2 | 118.4° | 120.0° |
| C8 | C7 | C6 | H3 | 36.1° | 60.0° |
| C8 | C7 | C6 | H4 | 85.4° | 60.1° |
| C7 | C8 | O1 | H6 | 179.7° | 180.0° |
| C7 | C6 | O | H3 | 119.3° | 120.0° |
| C7 | C6 | O | H4 | 119.3° | 120.0° |
| C7 | C6 | O | C5 | 162.3° | 180.0° |
| C6 | C7 | H1 | H2 | 118.4° | 120.0° |
| C7 | C6 | H3 | H4 | 122.1° | 120.1° |
| C6 | O | C5 | N1 | 177.1° | 0.1° |
| O | C6 | C7 | H1 | 84.1° | 60.0° |
| O | C6 | C7 | H2 | 34.8° | 60.0° |
| O | C6 | H3 | H4 | 122.1° | 120.0° |
| O | C5 | N1 | C3 | 163.5° | 180.0° |
| C5 | O | C6 | H3 | 43.0° | 60.0° |
| C5 | O | C6 | H4 | 78.4° | 60.0° |
| C5 | N1 | C3 | C4 | 179.7° | 179.9° |
| N1 | C3 | C4 | F2 | 176.4° | 150.0° |
| N1 | C3 | C4 | F1 | 62.6° | 89.9° |
| N1 | C3 | C4 | F | 55.4° | 30.0° |
| N1 | C3 | C2 | H5 | 178.2° | 180.0° |
| C3 | C4 | F2 | F1 | 123.9° | 120.0° |
| C3 | C4 | F2 | F | 123.0° | 120.0° |
| C3 | C4 | F1 | F | 121.5° | 120.0° |
| C4 | C3 | C2 | H5 | 3.8° | 0.0° |
| F2 | C4 | F1 | F | 114.9° | 120.0° |
| H1 | C7 | C6 | H3 | 156.6° | 180.0° |
| H1 | C7 | C6 | H4 | 35.1° | 59.9° |
| H2 | C7 | C6 | H3 | 84.5° | 60.0° |
| H2 | C7 | C6 | H4 | 154.1° | 180.0° |
| H7 | C | H8 | H9 | 120.0° | 120.0° |
| H10 | C17 | C16 | H11 | 0.4° | 0.3° |
| H11 | C16 | C15 | H12 | 2.1° | 0.2° |
| H13 | C13 | C12 | H15 | 22.9° | 25.7° |
| H13 | C13 | C12 | H16 | 98.1° | 149.1° |
| H14 | C13 | C12 | H15 | 144.7° | 96.5° |
| H14 | C13 | C12 | H16 | 23.8° | 26.9° |
| H15 | C12 | C11 | H17 | 144.6° | 96.6° |
| H15 | C12 | C11 | H18 | 22.6° | 25.4° |
| H16 | C12 | C11 | H17 | 23.6° | 26.7° |
| H16 | C12 | C11 | H18 | 98.4° | 148.7° |
