4RO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | CL | sing | 1.74Å | 1.73Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | CL1 | sing | 1.74Å | 1.76Å | |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | N | sing | 1.47Å | 1.48Å | |
| N | C1 | sing | 1.47Å | 1.47Å | |
| C1 | C | sing | 1.53Å | 1.62Å | |
| F | C | sing | 1.40Å | 1.38Å | |
| F1 | C | sing | 1.40Å | 1.38Å | |
| C | C9 | sing | 1.53Å | 1.58Å | |
| C9 | N1 | sing | 1.46Å | 1.45Å | |
| N1 | C10 | sing | 1.38Å | 1.34Å | |
| C10 | N4 | sing | 1.36Å | 1.32Å | Aromatic |
| C10 | N2 | doub | 1.31Å | 1.35Å | Aromatic |
| N4 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | C11 | sing | 1.36Å | 1.37Å | Aromatic |
| C15 | C11 | doub | 1.41Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| N3 | C12 | doub | 1.32Å | 1.34Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| N | H10 | sing | 1.01Å | 1.00Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N4 | H15 | sing | 0.97Å | 1.00Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C7 | 117.6° | 120.0° |
| C6 | C5 | C4 | 122.2° | 120.0° |
| C6 | C5 | CL | 119.0° | 120.0° |
| C5 | C6 | H9 | 121.2° | 120.0° |
| C6 | C7 | CL1 | 119.0° | 120.0° |
| C6 | C7 | C8 | 121.8° | 120.0° |
| C7 | C6 | H9 | 121.2° | 120.0° |
| C4 | C5 | CL | 118.8° | 120.0° |
| C5 | C4 | C3 | 119.7° | 120.0° |
| C5 | C4 | H1 | 120.1° | 120.0° |
| C4 | C3 | C8 | 119.0° | 120.0° |
| C4 | C3 | C2 | 120.1° | 120.0° |
| C3 | C4 | H1 | 120.2° | 120.0° |
| CL1 | C7 | C8 | 119.3° | 120.0° |
| C7 | C8 | C3 | 119.7° | 120.0° |
| C7 | C8 | H6 | 120.2° | 120.0° |
| C8 | C3 | C2 | 120.9° | 120.0° |
| C3 | C8 | H6 | 120.2° | 120.0° |
| C3 | C2 | N | 115.1° | 109.5° |
| C3 | C2 | H2 | 108.1° | 109.5° |
| C3 | C2 | H3 | 108.1° | 109.5° |
| C2 | N | C1 | 113.5° | 111.1° |
| N | C2 | H2 | 108.1° | 109.5° |
| N | C2 | H3 | 108.1° | 109.4° |
| C2 | N | H10 | 108.4° | 111.0° |
| N | C1 | C | 111.6° | 109.5° |
| N | C1 | H4 | 108.9° | 109.4° |
| N | C1 | H5 | 109.0° | 109.4° |
| C1 | N | H10 | 108.5° | 111.0° |
| C1 | C | F | 112.2° | 109.4° |
| C1 | C | F1 | 112.4° | 109.4° |
| C1 | C | C9 | 106.3° | 109.5° |
| C | C1 | H4 | 108.9° | 109.5° |
| C | C1 | H5 | 108.9° | 109.5° |
| F | C | F1 | 104.4° | 109.5° |
| F | C | C9 | 110.7° | 109.5° |
| F1 | C | C9 | 111.0° | 109.5° |
| C | C9 | N1 | 113.8° | 109.5° |
| C | C9 | H12 | 108.4° | 109.5° |
| C | C9 | H13 | 108.4° | 109.5° |
| C9 | N1 | C10 | 124.5° | 120.0° |
| N1 | C9 | H12 | 108.4° | 109.4° |
| N1 | C9 | H13 | 108.4° | 109.5° |
| C9 | N1 | H14 | 105.6° | 120.0° |
| N1 | C10 | N4 | 121.6° | 125.1° |
| N1 | C10 | N2 | 125.9° | 125.0° |
| C10 | N1 | H14 | 105.6° | 120.0° |
| N4 | C10 | N2 | 112.5° | 109.9° |
| C10 | N4 | C15 | 104.3° | 107.1° |
| C10 | N4 | H15 | 127.8° | 126.4° |
| C10 | N2 | C11 | 107.1° | 109.8° |
| N4 | C15 | C11 | 110.1° | 106.3° |
| N4 | C15 | C14 | 132.2° | 134.2° |
| C15 | N4 | H15 | 127.9° | 126.5° |
| N2 | C11 | C15 | 106.0° | 106.9° |
| N2 | C11 | N3 | 127.8° | 133.2° |
| C11 | C15 | C14 | 117.6° | 119.4° |
| C15 | C11 | N3 | 126.1° | 119.9° |
| C15 | C14 | C13 | 118.2° | 118.3° |
| C15 | C14 | H7 | 120.9° | 120.8° |
| C11 | N3 | C12 | 115.2° | 121.5° |
| N3 | C12 | C13 | 123.7° | 121.4° |
| N3 | C12 | H8 | 118.1° | 119.3° |
| C14 | C13 | C12 | 119.1° | 119.4° |
| C13 | C14 | H7 | 120.9° | 120.9° |
| C14 | C13 | H17 | 120.4° | 120.3° |
| C13 | C12 | H8 | 118.1° | 119.3° |
| C12 | C13 | H17 | 120.4° | 120.3° |
| H2 | C2 | H3 | 109.4° | 109.5° |
| H4 | C1 | H5 | 109.5° | 109.4° |
| H12 | C9 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C7 | H9 | 180.0° | 179.5° |
| C6 | C5 | C4 | CL | 177.0° | 179.5° |
| C6 | C5 | C4 | C3 | 1.8° | 0.0° |
| C5 | C6 | C7 | CL1 | 179.7° | 179.8° |
| C5 | C6 | C7 | C8 | 0.1° | 0.7° |
| C6 | C5 | C4 | H1 | 178.2° | 179.8° |
| C7 | C6 | C5 | C4 | 1.5° | 0.5° |
| C7 | C6 | C5 | CL | 175.5° | 180.0° |
| C6 | C7 | CL1 | C8 | 179.8° | 179.5° |
| C6 | C7 | C8 | C3 | 0.9° | 0.5° |
| C6 | C7 | C8 | H6 | 179.1° | 179.4° |
| C5 | C4 | C3 | H1 | 180.0° | 179.8° |
| C5 | C4 | C3 | C8 | 0.7° | 0.2° |
| C5 | C4 | C3 | C2 | 179.0° | 179.7° |
| C4 | C5 | C6 | H9 | 178.5° | 180.0° |
| CL | C5 | C4 | C3 | 175.2° | 179.5° |
| CL | C5 | C4 | H1 | 4.8° | 0.3° |
| CL | C5 | C6 | H9 | 4.5° | 0.5° |
| C4 | C3 | C8 | C7 | 0.6° | 0.0° |
| C4 | C3 | C8 | C2 | 179.7° | 180.0° |
| C4 | C3 | C2 | N | 30.7° | 90.0° |
| C4 | C3 | C2 | H2 | 90.1° | 150.0° |
| C4 | C3 | C2 | H3 | 151.5° | 30.0° |
| C4 | C3 | C8 | H6 | 179.4° | 179.9° |
| CL1 | C7 | C8 | C3 | 179.3° | 180.0° |
| CL1 | C7 | C8 | H6 | 0.7° | 0.0° |
| CL1 | C7 | C6 | H9 | 0.3° | 0.2° |
| C7 | C8 | C3 | H6 | 180.0° | 180.0° |
| C7 | C8 | C3 | C2 | 179.7° | 180.0° |
| C8 | C7 | C6 | H9 | 179.9° | 179.7° |
| C8 | C3 | C2 | N | 149.0° | 90.0° |
| C8 | C3 | C4 | H1 | 179.3° | 180.0° |
| C8 | C3 | C2 | H2 | 90.2° | 30.0° |
| C8 | C3 | C2 | H3 | 28.1° | 150.0° |
| C3 | C2 | N | H2 | 120.8° | 120.0° |
| C3 | C2 | N | H3 | 120.8° | 120.0° |
| C3 | C2 | N | C1 | 75.9° | 180.0° |
| C2 | C3 | C4 | H1 | 1.0° | 0.0° |
| C3 | C2 | H2 | H3 | 117.4° | 120.0° |
| C2 | C3 | C8 | H6 | 0.3° | 0.0° |
| C3 | C2 | N | H10 | 44.7° | 56.0° |
| C2 | N | C1 | H10 | 120.6° | 124.0° |
| C2 | N | C1 | C | 177.8° | 180.0° |
| N | C2 | H2 | H3 | 117.5° | 120.0° |
| C2 | N | C1 | H4 | 61.8° | 59.9° |
| C2 | N | C1 | H5 | 57.5° | 60.0° |
| N | C1 | C | H4 | 120.3° | 120.0° |
| N | C1 | C | H5 | 120.3° | 120.0° |
| N | C1 | C | F | 49.6° | 60.0° |
| N | C1 | C | F1 | 67.7° | 60.0° |
| N | C1 | C | C9 | 170.7° | 180.0° |
| C1 | N | C2 | H2 | 163.3° | 60.0° |
| C1 | N | C2 | H3 | 44.9° | 60.0° |
| N | C1 | H4 | H5 | 119.0° | 119.9° |
| C1 | C | F | F1 | 122.0° | 120.0° |
| C1 | C | F | C9 | 118.6° | 120.0° |
| C1 | C | F1 | C9 | 118.9° | 120.0° |
| C1 | C | C9 | N1 | 58.6° | 180.0° |
| C | C1 | H4 | H5 | 119.0° | 120.0° |
| C | C1 | N | H10 | 57.3° | 56.0° |
| C1 | C | C9 | H12 | 179.3° | 60.0° |
| C1 | C | C9 | H13 | 62.0° | 60.0° |
| F | C | F1 | C9 | 119.2° | 120.1° |
| F | C | C9 | N1 | 179.3° | 60.1° |
| F | C | C1 | H4 | 70.7° | 180.0° |
| F | C | C1 | H5 | 170.0° | 60.0° |
| F | C | C9 | H12 | 58.7° | 180.0° |
| F | C | C9 | H13 | 60.1° | 60.0° |
| F1 | C | C9 | N1 | 63.9° | 60.0° |
| F1 | C | C1 | H4 | 172.0° | 60.0° |
| F1 | C | C1 | H5 | 52.7° | 180.0° |
| F1 | C | C9 | H12 | 56.7° | 60.0° |
| F1 | C | C9 | H13 | 175.4° | 180.0° |
| C | C9 | N1 | H12 | 120.7° | 120.0° |
| C | C9 | N1 | H13 | 120.6° | 120.0° |
| C | C9 | N1 | C10 | 113.1° | 180.0° |
| C9 | C | C1 | H4 | 50.4° | 60.0° |
| C9 | C | C1 | H5 | 69.0° | 60.0° |
| C | C9 | H12 | H13 | 118.0° | 120.0° |
| C | C9 | N1 | H14 | 124.9° | 0.0° |
| C9 | N1 | C10 | H14 | 122.0° | 179.9° |
| C9 | N1 | C10 | N4 | 177.9° | 0.0° |
| C9 | N1 | C10 | N2 | 0.7° | 179.7° |
| N1 | C9 | H12 | H13 | 118.0° | 119.9° |
| N1 | C10 | N4 | N2 | 178.7° | 179.8° |
| N1 | C10 | N4 | C15 | 178.5° | 180.0° |
| N1 | C10 | N2 | C11 | 178.4° | 179.8° |
| C10 | N1 | C9 | H12 | 7.6° | 60.0° |
| C10 | N1 | C9 | H13 | 126.3° | 59.9° |
| N1 | C10 | N4 | H15 | 1.5° | 0.3° |
| C10 | N4 | C15 | H15 | 180.0° | 179.7° |
| N4 | C10 | N2 | C11 | 0.2° | 0.4° |
| C10 | N4 | C15 | C11 | 0.1° | 0.1° |
| C10 | N4 | C15 | C14 | 175.8° | 180.0° |
| N4 | C10 | N1 | H14 | 60.1° | 180.0° |
| N2 | C10 | N4 | C15 | 0.2° | 0.3° |
| C10 | N2 | C11 | C15 | 0.2° | 0.3° |
| C10 | N2 | C11 | N3 | 177.2° | 179.8° |
| N2 | C10 | N1 | H14 | 121.4° | 0.2° |
| N2 | C10 | N4 | H15 | 179.8° | 180.0° |
| N4 | C15 | C11 | N2 | 0.0° | 0.2° |
| N4 | C15 | C11 | C14 | 176.6° | 179.9° |
| N4 | C15 | C11 | N3 | 177.4° | 180.0° |
| N4 | C15 | C14 | C13 | 176.0° | 179.9° |
| N4 | C15 | C14 | H7 | 4.1° | 0.1° |
| N2 | C11 | C15 | N3 | 177.4° | 179.8° |
| N2 | C11 | C15 | C14 | 176.7° | 179.8° |
| N2 | C11 | N3 | C12 | 176.1° | 179.7° |
| C15 | C11 | N3 | C12 | 0.7° | 0.1° |
| C11 | C15 | C14 | C13 | 0.3° | 0.1° |
| C11 | C15 | C14 | H7 | 179.7° | 180.0° |
| C11 | C15 | N4 | H15 | 179.9° | 179.8° |
| C14 | C15 | C11 | N3 | 0.8° | 0.1° |
| C15 | C14 | C13 | H7 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.2° | 0.0° |
| C14 | C15 | N4 | H15 | 4.2° | 0.4° |
| C15 | C14 | C13 | H17 | 179.8° | 179.9° |
| C11 | N3 | C12 | C13 | 0.2° | 0.0° |
| C11 | N3 | C12 | H8 | 179.8° | 180.0° |
| N3 | C12 | C13 | C14 | 0.2° | 0.0° |
| N3 | C12 | C13 | H8 | 180.0° | 179.9° |
| N3 | C12 | C13 | H17 | 179.8° | 180.0° |
| C14 | C13 | C12 | H17 | 180.0° | 179.9° |
| C14 | C13 | C12 | H8 | 179.7° | 179.9° |
| C12 | C13 | C14 | H7 | 179.8° | 180.0° |
| H2 | C2 | N | H10 | 76.1° | 176.0° |
| H3 | C2 | N | H10 | 165.5° | 64.0° |
| H4 | C1 | N | H10 | 177.6° | 176.0° |
| H5 | C1 | N | H10 | 63.1° | 64.0° |
| H7 | C14 | C13 | H17 | 0.2° | 0.0° |
| H8 | C12 | C13 | H17 | 0.2° | 0.0° |
| H12 | C9 | N1 | H14 | 114.5° | 120.1° |
| H13 | C9 | N1 | H14 | 4.2° | 120.0° |
