RGJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C14 | sing | 1.74Å | 1.72Å | |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| N2 | C10 | sing | 1.38Å | 1.38Å | |
| N2 | C11 | sing | 1.40Å | 1.42Å | |
| C10 | C9 | sing | 1.41Å | 1.44Å | Aromatic |
| C10 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| C1 | O | doub | 1.22Å | 1.22Å | |
| C1 | N | sing | 1.35Å | 1.33Å | |
| C1 | C2 | sing | 1.47Å | 1.51Å | |
| N | C | sing | 1.46Å | 1.45Å | |
| C9 | C4 | doub | 1.42Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
| C7 | O1 | sing | 1.36Å | 1.37Å | |
| C7 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.37Å | Aromatic |
| O1 | C17 | sing | 1.43Å | 1.43Å | |
| C6 | C5 | doub | 1.38Å | 1.36Å | Aromatic |
| C6 | O2 | sing | 1.36Å | 1.37Å | |
| C18 | O2 | sing | 1.43Å | 1.42Å | |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | N1 | sing | 1.34Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| N1 | C3 | doub | 1.31Å | 1.31Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | F | sing | 1.35Å | 1.35Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| C | HC1 | sing | 1.09Å | 1.10Å | |
| C | HC2 | sing | 1.09Å | 1.10Å | |
| C | HC3 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C14 | C13 | 119.2° | 120.0° |
| CL | C14 | C15 | 118.6° | 119.9° |
| C13 | C14 | C15 | 122.2° | 120.1° |
| C14 | C13 | C12 | 119.2° | 120.1° |
| C14 | C13 | H13 | 120.4° | 120.0° |
| C14 | C15 | C16 | 117.1° | 120.1° |
| C14 | C15 | H15 | 121.4° | 120.0° |
| C10 | N2 | C11 | 125.7° | 120.0° |
| N2 | C10 | C9 | 121.1° | 121.1° |
| N2 | C10 | C2 | 119.7° | 121.1° |
| C10 | N2 | H2 | 117.2° | 120.1° |
| N2 | C11 | C12 | 119.0° | 120.1° |
| N2 | C11 | C16 | 123.7° | 120.1° |
| C11 | N2 | H2 | 117.1° | 120.0° |
| C9 | C10 | C2 | 119.2° | 117.8° |
| C10 | C9 | C4 | 117.0° | 119.0° |
| C10 | C9 | C8 | 124.6° | 121.1° |
| C10 | C2 | C1 | 121.7° | 120.3° |
| C10 | C2 | C3 | 117.2° | 119.3° |
| O | C1 | N | 119.8° | 120.0° |
| O | C1 | C2 | 122.0° | 120.0° |
| N | C1 | C2 | 117.9° | 119.9° |
| C1 | N | C | 121.6° | 119.9° |
| C1 | N | H | 119.2° | 120.0° |
| C1 | C2 | C3 | 121.1° | 120.4° |
| C | N | H | 119.2° | 120.0° |
| N | C | HC1 | 109.5° | 109.5° |
| N | C | HC2 | 109.5° | 109.5° |
| N | C | HC3 | 109.5° | 109.4° |
| C4 | C9 | C8 | 118.3° | 119.9° |
| C9 | C4 | N1 | 122.6° | 120.3° |
| C9 | C4 | C5 | 119.4° | 119.2° |
| C9 | C8 | C7 | 121.1° | 119.9° |
| C9 | C8 | H8 | 119.4° | 120.0° |
| O1 | C7 | C6 | 114.8° | 119.7° |
| O1 | C7 | C8 | 125.1° | 119.7° |
| C7 | O1 | C17 | 118.0° | 117.0° |
| C6 | C7 | C8 | 120.1° | 120.6° |
| C7 | C6 | C5 | 120.2° | 120.7° |
| C7 | C6 | O2 | 115.0° | 119.7° |
| C7 | C8 | H8 | 119.5° | 120.1° |
| O1 | C17 | H171 | 109.5° | 109.5° |
| O1 | C17 | H172 | 109.5° | 109.5° |
| O1 | C17 | H173 | 109.4° | 109.5° |
| C5 | C6 | O2 | 124.7° | 119.6° |
| C6 | C5 | C4 | 120.7° | 119.8° |
| C6 | C5 | H5 | 119.7° | 120.0° |
| C6 | O2 | C18 | 117.3° | 117.0° |
| O2 | C18 | H181 | 109.5° | 109.5° |
| O2 | C18 | H182 | 109.5° | 109.5° |
| O2 | C18 | H183 | 109.5° | 109.5° |
| C12 | C11 | C16 | 117.3° | 119.8° |
| C11 | C12 | C13 | 120.7° | 120.0° |
| C11 | C12 | H12 | 119.7° | 120.0° |
| C11 | C16 | C15 | 123.4° | 119.9° |
| C11 | C16 | F | 118.3° | 120.0° |
| C2 | C3 | N1 | 125.4° | 121.6° |
| C2 | C3 | H3 | 117.4° | 119.2° |
| N1 | C4 | C5 | 117.9° | 120.6° |
| C4 | N1 | C3 | 118.4° | 122.0° |
| C4 | C5 | H5 | 119.6° | 120.2° |
| N1 | C3 | H3 | 117.3° | 119.2° |
| C12 | C13 | H13 | 120.4° | 119.9° |
| C13 | C12 | H12 | 119.6° | 120.0° |
| C15 | C16 | F | 118.3° | 120.1° |
| C16 | C15 | H15 | 121.4° | 120.0° |
| HC1 | C | HC2 | 109.5° | 109.5° |
| HC1 | C | HC3 | 109.5° | 109.4° |
| HC2 | C | HC3 | 109.4° | 109.4° |
| H171 | C17 | H172 | 109.5° | 109.4° |
| H171 | C17 | H173 | 109.5° | 109.4° |
| H172 | C17 | H173 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.4° | 109.5° |
| H181 | C18 | H183 | 109.4° | 109.5° |
| H182 | C18 | H183 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C14 | C13 | C15 | 179.8° | 179.7° |
| CL | C14 | C13 | C12 | 179.4° | 180.0° |
| CL | C14 | C15 | C16 | 179.7° | 180.0° |
| CL | C14 | C13 | H13 | 0.6° | 0.0° |
| CL | C14 | C15 | H15 | 0.3° | 0.0° |
| C14 | C13 | C12 | C11 | 0.2° | 0.0° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.2° |
| C13 | C14 | C15 | H15 | 179.9° | 179.7° |
| C14 | C13 | C12 | H12 | 179.8° | 180.0° |
| C14 | C15 | C16 | C11 | 1.7° | 0.1° |
| C15 | C14 | C13 | C12 | 0.8° | 0.2° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | F | 179.0° | 179.7° |
| C15 | C14 | C13 | H13 | 179.2° | 179.8° |
| C10 | N2 | C11 | H2 | 180.0° | 180.0° |
| N2 | C10 | C9 | C2 | 179.7° | 179.7° |
| N2 | C10 | C2 | C1 | 5.9° | 0.1° |
| N2 | C10 | C9 | C4 | 174.7° | 179.9° |
| N2 | C10 | C9 | C8 | 9.8° | 0.1° |
| C10 | N2 | C11 | C12 | 148.7° | 5.8° |
| C10 | N2 | C11 | C16 | 33.9° | 173.9° |
| N2 | C10 | C2 | C3 | 174.9° | 180.0° |
| C11 | N2 | C10 | C9 | 40.8° | 96.1° |
| C11 | N2 | C10 | C2 | 139.0° | 84.2° |
| N2 | C11 | C12 | C16 | 177.6° | 179.7° |
| N2 | C11 | C12 | C13 | 178.9° | 180.0° |
| N2 | C11 | C16 | C15 | 179.8° | 180.0° |
| N2 | C11 | C16 | F | 3.0° | 0.3° |
| N2 | C11 | C12 | H12 | 1.1° | 0.0° |
| C9 | C10 | C2 | C1 | 174.4° | 179.8° |
| C10 | C9 | C4 | C8 | 175.8° | 180.0° |
| C10 | C9 | C8 | C7 | 178.8° | 180.0° |
| C9 | C10 | C2 | C3 | 4.8° | 0.3° |
| C10 | C9 | C4 | N1 | 1.7° | 0.1° |
| C10 | C9 | C4 | C5 | 178.8° | 180.0° |
| C9 | C10 | N2 | H2 | 139.2° | 83.9° |
| C10 | C9 | C8 | H8 | 1.1° | 0.0° |
| C10 | C2 | C1 | O | 10.8° | 5.2° |
| C10 | C2 | C1 | N | 175.1° | 174.9° |
| C10 | C2 | C1 | C3 | 179.2° | 179.9° |
| C2 | C10 | C9 | C4 | 5.0° | 0.2° |
| C2 | C10 | C9 | C8 | 170.5° | 179.8° |
| C10 | C2 | C3 | N1 | 1.3° | 0.0° |
| C2 | C10 | N2 | H2 | 41.0° | 95.8° |
| C10 | C2 | C3 | H3 | 178.7° | 180.0° |
| O | C1 | N | C2 | 174.3° | 179.9° |
| O | C1 | N | C | 1.7° | 5.1° |
| O | C1 | C2 | C3 | 168.4° | 174.9° |
| O | C1 | N | H | 178.3° | 174.9° |
| C1 | N | C | H | 180.0° | 179.9° |
| N | C1 | C2 | C3 | 5.7° | 5.0° |
| C1 | N | C | HC1 | 180.0° | 55.2° |
| C1 | N | C | HC2 | 60.0° | 64.8° |
| C1 | N | C | HC3 | 60.0° | 175.2° |
| C2 | C1 | N | C | 172.6° | 175.0° |
| C1 | C2 | C3 | N1 | 177.9° | 179.9° |
| C2 | C1 | N | H | 7.4° | 5.0° |
| C1 | C2 | C3 | H3 | 2.1° | 0.1° |
| N | C | HC1 | HC2 | 120.0° | 120.1° |
| N | C | HC1 | HC3 | 120.0° | 120.0° |
| N | C | HC2 | HC3 | 120.0° | 120.0° |
| C4 | C9 | C8 | C7 | 5.7° | 0.0° |
| C9 | C4 | C5 | C6 | 0.7° | 0.0° |
| C9 | C4 | N1 | C5 | 177.2° | 179.9° |
| C9 | C4 | N1 | C3 | 1.8° | 0.4° |
| C4 | C9 | C8 | H8 | 174.3° | 180.0° |
| C9 | C4 | C5 | H5 | 179.3° | 180.0° |
| C9 | C8 | C7 | O1 | 178.8° | 180.0° |
| C9 | C8 | C7 | C6 | 4.5° | 0.0° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C8 | C9 | C4 | N1 | 174.1° | 179.9° |
| C8 | C9 | C4 | C5 | 3.1° | 0.0° |
| O1 | C7 | C6 | C8 | 177.0° | 179.9° |
| O1 | C7 | C6 | C5 | 177.6° | 180.0° |
| O1 | C7 | C6 | O2 | 2.3° | 0.1° |
| O1 | C7 | C8 | H8 | 1.2° | 0.0° |
| C7 | O1 | C17 | H171 | 180.0° | 60.0° |
| C7 | O1 | C17 | H172 | 60.0° | 180.0° |
| C7 | O1 | C17 | H173 | 60.0° | 60.0° |
| C6 | C7 | O1 | C17 | 171.0° | 180.0° |
| C7 | C6 | C5 | O2 | 179.9° | 180.0° |
| C7 | C6 | O2 | C18 | 176.8° | 180.0° |
| C7 | C6 | C5 | C4 | 2.1° | 0.0° |
| C6 | C7 | C8 | H8 | 175.5° | 179.9° |
| C7 | C6 | C5 | H5 | 178.0° | 180.0° |
| C8 | C7 | O1 | C17 | 5.9° | 0.1° |
| C8 | C7 | C6 | C5 | 0.6° | 0.0° |
| C8 | C7 | C6 | O2 | 179.3° | 180.0° |
| O1 | C17 | H171 | H172 | 120.0° | 120.0° |
| O1 | C17 | H171 | H173 | 120.0° | 120.0° |
| O1 | C17 | H172 | H173 | 120.0° | 120.1° |
| C5 | C6 | O2 | C18 | 3.3° | 0.0° |
| C6 | C5 | C4 | N1 | 178.0° | 179.9° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| O2 | C6 | C5 | C4 | 178.1° | 180.0° |
| O2 | C6 | C5 | H5 | 1.9° | 0.0° |
| C6 | O2 | C18 | H181 | 180.0° | 180.0° |
| C6 | O2 | C18 | H182 | 60.0° | 60.0° |
| C6 | O2 | C18 | H183 | 60.0° | 60.0° |
| O2 | C18 | H181 | H182 | 120.0° | 120.0° |
| O2 | C18 | H181 | H183 | 120.0° | 120.0° |
| O2 | C18 | H182 | H183 | 120.0° | 120.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C12 | C11 | C16 | C15 | 2.3° | 0.3° |
| C12 | C11 | C16 | F | 179.6° | 180.0° |
| C11 | C12 | C13 | H13 | 179.8° | 180.0° |
| C12 | C11 | N2 | H2 | 31.3° | 174.2° |
| C16 | C11 | C12 | C13 | 1.3° | 0.3° |
| C11 | C16 | C15 | F | 177.2° | 179.7° |
| C11 | C16 | C15 | H15 | 178.2° | 180.0° |
| C16 | C11 | N2 | H2 | 146.1° | 6.1° |
| C16 | C11 | C12 | H12 | 178.7° | 179.7° |
| C2 | C3 | N1 | C4 | 2.0° | 0.3° |
| C2 | C3 | N1 | H3 | 180.0° | 180.0° |
| N1 | C4 | C5 | H5 | 2.0° | 0.1° |
| C4 | N1 | C3 | H3 | 178.0° | 179.6° |
| C5 | C4 | N1 | C3 | 175.4° | 179.7° |
| F | C16 | C15 | H15 | 1.0° | 0.3° |
| H13 | C13 | C12 | H12 | 0.2° | 0.0° |
| H | N | C | HC1 | 0.0° | 124.9° |
| H | N | C | HC2 | 120.0° | 115.1° |
| H | N | C | HC3 | 120.0° | 4.9° |
| HC1 | C | HC2 | HC3 | 120.0° | 119.9° |
| H171 | C17 | H172 | H173 | 120.0° | 119.9° |
| H181 | C18 | H182 | H183 | 119.9° | 119.9° |
