RGQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C11 | sing | 1.35Å | 1.36Å | |
| C10 | C11 | doub | 1.36Å | 1.36Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.42Å | Aromatic |
| C8 | N3 | sing | 1.31Å | 1.33Å | Aromatic |
| C9 | C14 | sing | 1.42Å | 1.43Å | Aromatic |
| C12 | C13 | doub | 1.36Å | 1.36Å | Aromatic |
| N3 | C7 | doub | 1.33Å | 1.34Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C14 | C6 | doub | 1.41Å | 1.43Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | N2 | sing | 1.40Å | 1.41Å | |
| N2 | C5 | sing | 1.35Å | 1.36Å | |
| C5 | C4 | sing | 1.51Å | 1.53Å | |
| C5 | O1 | doub | 1.21Å | 1.23Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | N1 | sing | 1.47Å | 1.46Å | |
| C4 | C15 | sing | 1.51Å | 1.52Å | |
| O | C1 | doub | 1.21Å | 1.23Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C2 | N1 | sing | 1.47Å | 1.46Å | |
| C1 | N | sing | 1.35Å | 1.33Å | |
| C | N | sing | 1.46Å | 1.45Å | |
| N1 | C21 | sing | 1.47Å | 1.47Å | |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.51Å | 1.51Å | |
| C20 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | CL | sing | 1.74Å | 1.74Å | |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| N | H14 | sing | 0.97Å | 1.00Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| N2 | H20 | sing | 0.97Å | 1.00Å | |
| C12 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C11 | C10 | 118.3° | 119.5° |
| F | C11 | C12 | 118.0° | 119.5° |
| C11 | C10 | C9 | 118.5° | 119.5° |
| C10 | C11 | C12 | 123.6° | 121.0° |
| C11 | C10 | H5 | 120.8° | 120.3° |
| C10 | C9 | C8 | 122.9° | 121.9° |
| C10 | C9 | C14 | 119.4° | 119.3° |
| C9 | C10 | H5 | 120.7° | 120.2° |
| C11 | C12 | C13 | 119.2° | 120.9° |
| C11 | C12 | H21 | 120.4° | 119.5° |
| C9 | C8 | N3 | 124.2° | 120.2° |
| C8 | C9 | C14 | 117.7° | 118.7° |
| C9 | C8 | H4 | 117.9° | 119.9° |
| C8 | N3 | C7 | 117.5° | 122.9° |
| N3 | C8 | H4 | 117.9° | 119.9° |
| C9 | C14 | C13 | 118.2° | 119.7° |
| C9 | C14 | C6 | 118.2° | 118.2° |
| C12 | C13 | C14 | 121.0° | 119.6° |
| C12 | C13 | H6 | 119.5° | 120.2° |
| C13 | C12 | H21 | 120.4° | 119.5° |
| N3 | C7 | C6 | 125.3° | 121.6° |
| N3 | C7 | H3 | 117.4° | 119.2° |
| C13 | C14 | C6 | 123.6° | 122.1° |
| C14 | C13 | H6 | 119.5° | 120.3° |
| C14 | C6 | C7 | 117.2° | 118.4° |
| C14 | C6 | N2 | 118.0° | 120.8° |
| C7 | C6 | N2 | 123.8° | 120.7° |
| C6 | C7 | H3 | 117.4° | 119.2° |
| C6 | N2 | C5 | 128.2° | 120.0° |
| C6 | N2 | H20 | 115.9° | 120.0° |
| N2 | C5 | C4 | 114.4° | 120.0° |
| N2 | C5 | O1 | 123.3° | 120.0° |
| C5 | N2 | H20 | 115.9° | 120.0° |
| C4 | C5 | O1 | 122.2° | 120.0° |
| C5 | C4 | C3 | 108.4° | 109.3° |
| C5 | C4 | C15 | 108.3° | 109.4° |
| C5 | C4 | H2 | 109.9° | 109.4° |
| C4 | C3 | N1 | 108.6° | 108.6° |
| C3 | C4 | C15 | 110.1° | 109.9° |
| C3 | C4 | H2 | 109.9° | 109.4° |
| C4 | C3 | H18 | 109.7° | 109.6° |
| C4 | C3 | H19 | 109.7° | 109.6° |
| C3 | N1 | C2 | 113.3° | 111.1° |
| C3 | N1 | C21 | 110.7° | 110.2° |
| N1 | C3 | H18 | 109.7° | 109.6° |
| N1 | C3 | H19 | 109.7° | 109.6° |
| C4 | C15 | C16 | 120.6° | 118.5° |
| C4 | C15 | C20 | 119.8° | 121.7° |
| C15 | C4 | H2 | 110.1° | 109.4° |
| O | C1 | C2 | 120.3° | 120.0° |
| O | C1 | N | 122.4° | 119.9° |
| C1 | C2 | N1 | 114.1° | 109.5° |
| C2 | C1 | N | 117.3° | 120.0° |
| C1 | C2 | H12 | 108.3° | 109.5° |
| C1 | C2 | H13 | 108.3° | 109.5° |
| C2 | N1 | C21 | 112.9° | 111.0° |
| N1 | C2 | H12 | 108.3° | 109.5° |
| N1 | C2 | H13 | 108.3° | 109.5° |
| C1 | N | C | 122.4° | 120.0° |
| C1 | N | H14 | 118.8° | 120.0° |
| C | N | H14 | 118.8° | 120.0° |
| N | C | H15 | 109.5° | 109.5° |
| N | C | H16 | 109.5° | 109.5° |
| N | C | H17 | 109.5° | 109.5° |
| N1 | C21 | C20 | 112.5° | 110.5° |
| N1 | C21 | H7 | 108.7° | 109.3° |
| N1 | C21 | H8 | 108.7° | 109.3° |
| C16 | C15 | C20 | 119.6° | 119.9° |
| C15 | C16 | C17 | 119.6° | 120.4° |
| C15 | C16 | H9 | 120.2° | 119.9° |
| C15 | C20 | C21 | 121.6° | 121.8° |
| C15 | C20 | C19 | 119.1° | 119.8° |
| C16 | C17 | CL | 119.1° | 120.1° |
| C16 | C17 | C18 | 121.6° | 119.8° |
| C17 | C16 | H9 | 120.2° | 119.8° |
| C21 | C20 | C19 | 119.3° | 118.4° |
| C20 | C21 | H7 | 108.7° | 109.2° |
| C20 | C21 | H8 | 108.7° | 109.2° |
| C20 | C19 | C18 | 121.1° | 120.4° |
| C20 | C19 | H11 | 119.4° | 119.8° |
| CL | C17 | C18 | 119.2° | 120.1° |
| C17 | C18 | C19 | 119.0° | 119.9° |
| C17 | C18 | H10 | 120.5° | 120.1° |
| C19 | C18 | H10 | 120.5° | 120.0° |
| C18 | C19 | H11 | 119.5° | 119.8° |
| H7 | C21 | H8 | 109.4° | 109.2° |
| H12 | C2 | H13 | 109.4° | 109.5° |
| H15 | C | H16 | 109.5° | 109.4° |
| H15 | C | H17 | 109.4° | 109.5° |
| H16 | C | H17 | 109.4° | 109.5° |
| H18 | C3 | H19 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C11 | C10 | C12 | 179.2° | 180.0° |
| F | C11 | C10 | C9 | 179.0° | 180.0° |
| F | C11 | C12 | C13 | 178.7° | 179.9° |
| F | C11 | C10 | H5 | 1.0° | 0.1° |
| F | C11 | C12 | H21 | 1.3° | 0.0° |
| C11 | C10 | C9 | H5 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 179.2° | 180.0° |
| C11 | C10 | C9 | C14 | 0.3° | 0.1° |
| C10 | C11 | C12 | C13 | 0.6° | 0.1° |
| C10 | C11 | C12 | H21 | 179.5° | 180.0° |
| C9 | C10 | C11 | C12 | 0.3° | 0.0° |
| C10 | C9 | C8 | C14 | 179.5° | 179.9° |
| C10 | C9 | C8 | N3 | 179.8° | 180.0° |
| C10 | C9 | C14 | C13 | 0.6° | 0.1° |
| C10 | C9 | C14 | C6 | 179.7° | 180.0° |
| C10 | C9 | C8 | H4 | 0.3° | 0.0° |
| C11 | C12 | C13 | H21 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.2° | 0.1° |
| C12 | C11 | C10 | H5 | 179.7° | 180.0° |
| C11 | C12 | C13 | H6 | 179.8° | 180.0° |
| C9 | C8 | N3 | H4 | 180.0° | 180.0° |
| C9 | C8 | N3 | C7 | 0.2° | 0.0° |
| C8 | C9 | C14 | C13 | 178.9° | 180.0° |
| C8 | C9 | C14 | C6 | 0.7° | 0.0° |
| C8 | C9 | C10 | H5 | 0.8° | 0.0° |
| N3 | C8 | C9 | C14 | 0.7° | 0.1° |
| C8 | N3 | C7 | C6 | 0.3° | 0.0° |
| C8 | N3 | C7 | H3 | 179.6° | 179.9° |
| C9 | C14 | C13 | C12 | 0.4° | 0.0° |
| C9 | C14 | C13 | C6 | 179.6° | 179.9° |
| C9 | C14 | C6 | C7 | 0.3° | 0.0° |
| C9 | C14 | C6 | N2 | 169.1° | 179.9° |
| C14 | C9 | C8 | H4 | 179.3° | 179.9° |
| C14 | C9 | C10 | H5 | 179.7° | 180.0° |
| C9 | C14 | C13 | H6 | 179.6° | 180.0° |
| C12 | C13 | C14 | H6 | 180.0° | 180.0° |
| C12 | C13 | C14 | C6 | 180.0° | 179.9° |
| N3 | C7 | C6 | C14 | 0.3° | 0.0° |
| N3 | C7 | C6 | H3 | 180.0° | 179.9° |
| N3 | C7 | C6 | N2 | 169.0° | 180.0° |
| C7 | N3 | C8 | H4 | 179.8° | 180.0° |
| C13 | C14 | C6 | C7 | 179.3° | 179.9° |
| C13 | C14 | C6 | N2 | 11.3° | 0.0° |
| C14 | C13 | C12 | H21 | 179.8° | 180.0° |
| C14 | C6 | C7 | N2 | 168.7° | 179.9° |
| C14 | C6 | N2 | C5 | 86.1° | 145.4° |
| C14 | C6 | C7 | H3 | 179.7° | 180.0° |
| C6 | C14 | C13 | H6 | 0.0° | 0.0° |
| C14 | C6 | N2 | H20 | 93.8° | 34.6° |
| C7 | C6 | N2 | C5 | 82.5° | 34.7° |
| C7 | C6 | N2 | H20 | 97.5° | 145.4° |
| C6 | N2 | C5 | H20 | 180.0° | 179.9° |
| C6 | N2 | C5 | C4 | 174.1° | 175.5° |
| C6 | N2 | C5 | O1 | 2.5° | 4.4° |
| N2 | C6 | C7 | H3 | 11.0° | 0.1° |
| N2 | C5 | C4 | O1 | 176.6° | 180.0° |
| N2 | C5 | C4 | C3 | 87.5° | 179.6° |
| N2 | C5 | C4 | C15 | 153.0° | 60.0° |
| N2 | C5 | C4 | H2 | 32.6° | 59.8° |
| C5 | C4 | C3 | C15 | 118.3° | 120.1° |
| C5 | C4 | C3 | H2 | 120.1° | 119.8° |
| C5 | C4 | C3 | N1 | 63.0° | 69.6° |
| C5 | C4 | C15 | H2 | 120.2° | 119.8° |
| C5 | C4 | C15 | C16 | 82.1° | 76.9° |
| C5 | C4 | C15 | C20 | 94.8° | 103.0° |
| C5 | C4 | C3 | H18 | 56.9° | 170.6° |
| C5 | C4 | C3 | H19 | 177.1° | 50.1° |
| C4 | C5 | N2 | H20 | 5.9° | 4.4° |
| O1 | C5 | C4 | C3 | 89.1° | 0.4° |
| O1 | C5 | C4 | C15 | 30.4° | 120.0° |
| O1 | C5 | C4 | H2 | 150.8° | 120.2° |
| O1 | C5 | N2 | H20 | 177.6° | 175.6° |
| C4 | C3 | N1 | H18 | 119.9° | 119.8° |
| C4 | C3 | N1 | H19 | 119.9° | 119.7° |
| C3 | C4 | C15 | H2 | 121.4° | 120.2° |
| C4 | C3 | N1 | C2 | 162.3° | 165.3° |
| C4 | C3 | N1 | C21 | 69.7° | 71.2° |
| C3 | C4 | C15 | C16 | 159.6° | 163.0° |
| C3 | C4 | C15 | C20 | 23.6° | 17.0° |
| C4 | C3 | H18 | H19 | 120.4° | 120.5° |
| N1 | C3 | C4 | C15 | 55.3° | 50.4° |
| C3 | N1 | C2 | C1 | 124.7° | 171.0° |
| C3 | N1 | C2 | C21 | 126.8° | 123.0° |
| C3 | N1 | C21 | C20 | 47.9° | 52.5° |
| N1 | C3 | C4 | H2 | 176.9° | 170.6° |
| C3 | N1 | C21 | H7 | 168.4° | 172.7° |
| C3 | N1 | C21 | H8 | 72.5° | 67.8° |
| C3 | N1 | C2 | H12 | 114.6° | 51.0° |
| C3 | N1 | C2 | H13 | 4.0° | 69.1° |
| N1 | C3 | H18 | H19 | 120.4° | 120.4° |
| C4 | C15 | C16 | C20 | 176.9° | 179.9° |
| C4 | C15 | C16 | C17 | 174.7° | 179.9° |
| C4 | C15 | C20 | C21 | 4.0° | 0.6° |
| C4 | C15 | C20 | C19 | 175.7° | 179.7° |
| C4 | C15 | C16 | H9 | 5.3° | 0.2° |
| C15 | C4 | C3 | H18 | 175.2° | 69.3° |
| C15 | C4 | C3 | H19 | 64.6° | 170.1° |
| O | C1 | C2 | N | 179.2° | 179.9° |
| O | C1 | C2 | N1 | 179.5° | 0.1° |
| O | C1 | N | C | 1.7° | 0.1° |
| O | C1 | C2 | H12 | 58.8° | 119.9° |
| O | C1 | C2 | H13 | 59.8° | 120.1° |
| O | C1 | N | H14 | 178.4° | 180.0° |
| C1 | C2 | N1 | H12 | 120.7° | 120.0° |
| C1 | C2 | N1 | H13 | 120.7° | 120.0° |
| C2 | C1 | N | C | 177.5° | 180.0° |
| C1 | C2 | N1 | C21 | 108.4° | 66.0° |
| C1 | C2 | H12 | H13 | 117.9° | 120.0° |
| C2 | C1 | N | H14 | 2.4° | 0.1° |
| N1 | C2 | C1 | N | 1.3° | 179.9° |
| C2 | N1 | C21 | C20 | 176.1° | 175.9° |
| C2 | N1 | C21 | H7 | 63.4° | 63.8° |
| C2 | N1 | C21 | H8 | 55.7° | 55.7° |
| N1 | C2 | H12 | H13 | 117.9° | 120.0° |
| C2 | N1 | C3 | H18 | 42.5° | 74.9° |
| C2 | N1 | C3 | H19 | 77.8° | 45.6° |
| C1 | N | C | H14 | 180.0° | 180.0° |
| N | C1 | C2 | H12 | 122.0° | 60.0° |
| N | C1 | C2 | H13 | 119.4° | 60.1° |
| C1 | N | C | H15 | 180.0° | 59.9° |
| C1 | N | C | H16 | 60.0° | 60.0° |
| C1 | N | C | H17 | 60.0° | 179.9° |
| N | C | H15 | H16 | 120.0° | 120.0° |
| N | C | H15 | H17 | 120.0° | 120.0° |
| N | C | H16 | H17 | 120.0° | 120.0° |
| N1 | C21 | C20 | C15 | 15.2° | 17.6° |
| N1 | C21 | C20 | H7 | 120.5° | 120.3° |
| N1 | C21 | C20 | H8 | 120.5° | 120.3° |
| N1 | C21 | C20 | C19 | 164.4° | 162.7° |
| N1 | C21 | H7 | H8 | 118.6° | 119.5° |
| C21 | N1 | C2 | H12 | 12.3° | 174.0° |
| C21 | N1 | C2 | H13 | 130.9° | 54.0° |
| C21 | N1 | C3 | H18 | 170.4° | 48.5° |
| C21 | N1 | C3 | H19 | 50.2° | 169.1° |
| C15 | C16 | C17 | H9 | 180.0° | 179.9° |
| C16 | C15 | C20 | C21 | 179.1° | 179.5° |
| C16 | C15 | C20 | C19 | 1.2° | 0.2° |
| C15 | C16 | C17 | CL | 176.5° | 179.9° |
| C15 | C16 | C17 | C18 | 1.5° | 0.2° |
| C16 | C15 | C4 | H2 | 38.1° | 42.9° |
| C20 | C15 | C16 | C17 | 2.2° | 0.1° |
| C15 | C20 | C21 | C19 | 179.7° | 179.7° |
| C15 | C20 | C19 | C18 | 0.6° | 0.2° |
| C20 | C15 | C4 | H2 | 145.0° | 137.2° |
| C15 | C20 | C21 | H7 | 135.7° | 137.8° |
| C15 | C20 | C21 | H8 | 105.2° | 102.7° |
| C20 | C15 | C16 | H9 | 177.8° | 179.8° |
| C15 | C20 | C19 | H11 | 179.4° | 179.8° |
| C16 | C17 | CL | C18 | 178.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.3° | 0.2° |
| C16 | C17 | C18 | H10 | 179.6° | 179.8° |
| C21 | C20 | C19 | C18 | 179.1° | 179.6° |
| C20 | C21 | H7 | H8 | 118.6° | 119.4° |
| C21 | C20 | C19 | H11 | 0.9° | 0.5° |
| C20 | C19 | C18 | C17 | 1.3° | 0.1° |
| C20 | C19 | C18 | H11 | 180.0° | 179.9° |
| C19 | C20 | C21 | H7 | 43.9° | 42.4° |
| C19 | C20 | C21 | H8 | 75.1° | 77.0° |
| C20 | C19 | C18 | H10 | 178.6° | 180.0° |
| CL | C17 | C18 | C19 | 178.3° | 179.9° |
| CL | C17 | C16 | H9 | 3.5° | 0.1° |
| CL | C17 | C18 | H10 | 1.7° | 0.1° |
| C17 | C18 | C19 | H10 | 180.0° | 179.9° |
| C18 | C17 | C16 | H9 | 178.6° | 180.0° |
| C17 | C18 | C19 | H11 | 178.7° | 180.0° |
| H2 | C4 | C3 | H18 | 63.3° | 50.8° |
| H2 | C4 | C3 | H19 | 57.0° | 69.7° |
| H6 | C13 | C12 | H21 | 0.2° | 0.0° |
| H10 | C18 | C19 | H11 | 1.4° | 0.1° |
| H14 | N | C | H15 | 0.0° | 120.0° |
| H14 | N | C | H16 | 120.0° | 120.0° |
| H14 | N | C | H17 | 120.0° | 0.0° |
| H15 | C | H16 | H17 | 120.0° | 120.0° |
