JXP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C17 | sing | 1.35Å | 1.36Å | |
| C17 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C9 | sing | 1.48Å | 1.49Å | |
| N2 | N3 | sing | 1.29Å | 1.28Å | Aromatic |
| N2 | C4 | sing | 1.37Å | 1.44Å | Aromatic |
| N3 | N4 | doub | 1.29Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| N4 | C3 | sing | 1.35Å | 1.41Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| O | C5 | sing | 1.36Å | 1.37Å | |
| O | C6 | sing | 1.43Å | 1.44Å | |
| C5 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.36Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C2 | N5 | sing | 1.39Å | 1.35Å | |
| C7 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | CL | sing | 1.74Å | 1.73Å | |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| N5 | H7 | sing | 0.97Å | 1.00Å | |
| N5 | H8 | sing | 0.97Å | 1.00Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C17 | C16 | 118.5° | 120.0° |
| F | C17 | C18 | 118.3° | 120.0° |
| C16 | C17 | C18 | 123.2° | 120.1° |
| C17 | C16 | C15 | 117.7° | 120.2° |
| C17 | C16 | H2 | 121.2° | 119.9° |
| C17 | C18 | C13 | 119.6° | 119.9° |
| C17 | C18 | H1 | 120.2° | 120.1° |
| C16 | C15 | C14 | 120.6° | 120.1° |
| C15 | C16 | H2 | 121.1° | 119.9° |
| C16 | C15 | H3 | 119.7° | 119.9° |
| C18 | C13 | C14 | 117.9° | 119.8° |
| C18 | C13 | C9 | 120.5° | 120.2° |
| C13 | C18 | H1 | 120.2° | 120.1° |
| C15 | C14 | C13 | 120.9° | 120.0° |
| C14 | C15 | H3 | 119.7° | 120.0° |
| C15 | C14 | H13 | 119.6° | 120.0° |
| C14 | C13 | C9 | 121.4° | 120.1° |
| C13 | C14 | H13 | 119.5° | 120.0° |
| C13 | C9 | C8 | 120.5° | 120.0° |
| C13 | C9 | C10 | 121.6° | 120.1° |
| N3 | N2 | C4 | 107.4° | 108.0° |
| N2 | N3 | N4 | 111.2° | 111.7° |
| N3 | N2 | H6 | 126.3° | 126.0° |
| N2 | C4 | C5 | 135.2° | 135.0° |
| N2 | C4 | C3 | 108.7° | 105.5° |
| C4 | N2 | H6 | 126.3° | 126.0° |
| N3 | N4 | C3 | 107.8° | 109.3° |
| C5 | C4 | C3 | 116.1° | 119.5° |
| C4 | C5 | O | 116.7° | 120.9° |
| C4 | C5 | C1 | 118.3° | 118.1° |
| C4 | C3 | N4 | 104.9° | 105.5° |
| C4 | C3 | N1 | 126.6° | 120.2° |
| N4 | C3 | N1 | 128.5° | 134.3° |
| C9 | C8 | C7 | 122.3° | 119.8° |
| C8 | C9 | C10 | 117.9° | 119.8° |
| C9 | C8 | H11 | 118.9° | 120.0° |
| C8 | C7 | C6 | 119.8° | 119.9° |
| C8 | C7 | C12 | 116.9° | 120.2° |
| C7 | C8 | H11 | 118.9° | 120.1° |
| C5 | O | C6 | 118.1° | 117.0° |
| O | C5 | C1 | 124.2° | 121.0° |
| O | C6 | C7 | 112.9° | 109.4° |
| O | C6 | H9 | 108.6° | 109.5° |
| O | C6 | H10 | 108.6° | 109.5° |
| C5 | C1 | C2 | 121.1° | 119.5° |
| C5 | C1 | H5 | 119.5° | 120.3° |
| C3 | N1 | C2 | 116.1° | 121.5° |
| C9 | C10 | C11 | 120.9° | 119.9° |
| C9 | C10 | H12 | 119.6° | 120.1° |
| C1 | C2 | N1 | 121.6° | 121.3° |
| C1 | C2 | N5 | 121.5° | 119.4° |
| C2 | C1 | H5 | 119.4° | 120.2° |
| N1 | C2 | N5 | 116.8° | 119.3° |
| C6 | C7 | C12 | 122.0° | 119.9° |
| C7 | C6 | H9 | 108.6° | 109.5° |
| C7 | C6 | H10 | 108.6° | 109.4° |
| C2 | N5 | H7 | 109.5° | 120.0° |
| C2 | N5 | H8 | 109.5° | 120.0° |
| C7 | C12 | C11 | 122.0° | 120.2° |
| C7 | C12 | CL | 119.8° | 120.0° |
| C10 | C11 | C12 | 119.6° | 120.1° |
| C10 | C11 | H4 | 120.2° | 119.9° |
| C11 | C10 | H12 | 119.5° | 120.0° |
| C11 | C12 | CL | 118.2° | 119.9° |
| C12 | C11 | H4 | 120.2° | 119.9° |
| H7 | N5 | H8 | 109.5° | 120.0° |
| H9 | C6 | H10 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C17 | C16 | C18 | 177.9° | 179.9° |
| F | C17 | C16 | C15 | 176.7° | 179.9° |
| F | C17 | C18 | C13 | 176.3° | 179.9° |
| F | C17 | C18 | H1 | 3.6° | 0.0° |
| F | C17 | C16 | H2 | 3.3° | 0.0° |
| C17 | C16 | C15 | H2 | 180.0° | 180.0° |
| C16 | C17 | C18 | C13 | 1.6° | 0.0° |
| C17 | C16 | C15 | C14 | 0.3° | 0.0° |
| C16 | C17 | C18 | H1 | 178.4° | 179.9° |
| C17 | C16 | C15 | H3 | 179.8° | 180.0° |
| C18 | C17 | C16 | C15 | 1.3° | 0.0° |
| C17 | C18 | C13 | H1 | 180.0° | 179.9° |
| C17 | C18 | C13 | C14 | 0.4° | 0.0° |
| C17 | C18 | C13 | C9 | 174.2° | 179.7° |
| C18 | C17 | C16 | H2 | 178.7° | 180.0° |
| C16 | C15 | C14 | H3 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 1.5° | 0.0° |
| C16 | C15 | C14 | H13 | 178.5° | 179.8° |
| C18 | C13 | C14 | C15 | 1.1° | 0.0° |
| C18 | C13 | C14 | C9 | 174.5° | 179.7° |
| C18 | C13 | C9 | C8 | 12.6° | 0.3° |
| C18 | C13 | C9 | C10 | 164.7° | 180.0° |
| C18 | C13 | C14 | H13 | 178.9° | 179.8° |
| C15 | C14 | C13 | H13 | 180.0° | 179.8° |
| C15 | C14 | C13 | C9 | 175.6° | 179.7° |
| C14 | C15 | C16 | H2 | 179.7° | 180.0° |
| C14 | C13 | C9 | C8 | 173.0° | 180.0° |
| C14 | C13 | C9 | C10 | 9.6° | 0.3° |
| C14 | C13 | C18 | H1 | 179.7° | 179.9° |
| C13 | C14 | C15 | H3 | 178.6° | 180.0° |
| C13 | C9 | C8 | C10 | 177.5° | 179.7° |
| C13 | C9 | C8 | C7 | 178.1° | 180.0° |
| C13 | C9 | C10 | C11 | 176.5° | 179.8° |
| C9 | C13 | C18 | H1 | 5.8° | 0.2° |
| C13 | C9 | C8 | H11 | 2.0° | 0.3° |
| C13 | C9 | C10 | H12 | 3.4° | 0.0° |
| C9 | C13 | C14 | H13 | 4.4° | 0.1° |
| N3 | N2 | C4 | H6 | 180.0° | 179.1° |
| N3 | N2 | C4 | C5 | 176.8° | 179.0° |
| N3 | N2 | C4 | C3 | 0.7° | 0.5° |
| N2 | N3 | N4 | C3 | 0.1° | 0.8° |
| C4 | N2 | N3 | N4 | 0.5° | 0.8° |
| N2 | C4 | C5 | C3 | 177.3° | 179.5° |
| N2 | C4 | C3 | N4 | 0.6° | 0.0° |
| N2 | C4 | C5 | O | 11.0° | 0.0° |
| N2 | C4 | C5 | C1 | 178.6° | 180.0° |
| N2 | C4 | C3 | N1 | 180.0° | 179.6° |
| N3 | N4 | C3 | C4 | 0.3° | 0.5° |
| N3 | N4 | C3 | N1 | 179.7° | 180.0° |
| N4 | N3 | N2 | H6 | 179.5° | 180.0° |
| C5 | C4 | C3 | N4 | 177.4° | 179.6° |
| C4 | C5 | O | C1 | 169.7° | 180.0° |
| C4 | C5 | O | C6 | 165.3° | 180.0° |
| C5 | C4 | C3 | N1 | 2.0° | 0.8° |
| C4 | C5 | C1 | C2 | 2.5° | 0.0° |
| C4 | C5 | C1 | H5 | 177.5° | 179.7° |
| C5 | C4 | N2 | H6 | 3.2° | 0.1° |
| C4 | C3 | N4 | N1 | 179.4° | 179.5° |
| C3 | C4 | C5 | O | 166.3° | 179.5° |
| C3 | C4 | C5 | C1 | 4.1° | 0.6° |
| C4 | C3 | N1 | C2 | 1.9° | 0.5° |
| C3 | C4 | N2 | H6 | 179.3° | 179.6° |
| N4 | C3 | N1 | C2 | 178.9° | 180.0° |
| C9 | C8 | C7 | H11 | 180.0° | 179.7° |
| C9 | C8 | C7 | C6 | 159.8° | 180.0° |
| C9 | C8 | C7 | C12 | 7.5° | 0.0° |
| C8 | C9 | C10 | C11 | 0.9° | 0.5° |
| C8 | C9 | C10 | H12 | 179.1° | 179.8° |
| C8 | C7 | C6 | O | 95.7° | 0.1° |
| C7 | C8 | C9 | C10 | 4.5° | 0.3° |
| C8 | C7 | C6 | C12 | 166.6° | 179.9° |
| C8 | C7 | C12 | C11 | 5.4° | 0.0° |
| C8 | C7 | C12 | CL | 172.3° | 180.0° |
| C8 | C7 | C6 | H9 | 143.8° | 120.0° |
| C8 | C7 | C6 | H10 | 24.8° | 120.1° |
| O | C5 | C1 | C2 | 167.1° | 180.0° |
| C5 | O | C6 | C7 | 166.2° | 180.0° |
| O | C5 | C1 | H5 | 12.9° | 0.2° |
| C5 | O | C6 | H9 | 45.7° | 60.0° |
| C5 | O | C6 | H10 | 73.3° | 60.0° |
| C6 | O | C5 | C1 | 4.5° | 0.0° |
| O | C6 | C7 | H9 | 120.5° | 120.0° |
| O | C6 | C7 | H10 | 120.5° | 120.0° |
| O | C6 | C7 | C12 | 97.7° | 180.0° |
| O | C6 | H9 | H10 | 118.4° | 120.0° |
| C5 | C1 | C2 | H5 | 180.0° | 179.8° |
| C5 | C1 | C2 | N1 | 1.5° | 0.2° |
| C5 | C1 | C2 | N5 | 174.9° | 179.8° |
| C3 | N1 | C2 | C1 | 3.6° | 0.0° |
| C3 | N1 | C2 | N5 | 172.9° | 179.9° |
| C9 | C10 | C11 | H12 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 2.9° | 0.5° |
| C9 | C10 | C11 | H4 | 177.1° | 179.7° |
| C10 | C9 | C8 | H11 | 175.5° | 180.0° |
| C1 | C2 | N1 | N5 | 176.5° | 179.9° |
| C1 | C2 | N5 | H7 | 176.5° | 0.0° |
| C1 | C2 | N5 | H8 | 56.5° | 180.0° |
| N1 | C2 | C1 | H5 | 178.5° | 180.0° |
| N1 | C2 | N5 | H7 | 0.0° | 180.0° |
| N1 | C2 | N5 | H8 | 120.0° | 0.1° |
| C6 | C7 | C12 | C11 | 161.5° | 180.0° |
| C6 | C7 | C12 | CL | 20.7° | 0.1° |
| C7 | C6 | H9 | H10 | 118.5° | 120.0° |
| C6 | C7 | C8 | H11 | 20.2° | 0.4° |
| N5 | C2 | C1 | H5 | 5.2° | 0.0° |
| C2 | N5 | H7 | H8 | 120.0° | 179.9° |
| C7 | C12 | C11 | C10 | 0.4° | 0.3° |
| C7 | C12 | C11 | CL | 177.8° | 180.0° |
| C7 | C12 | C11 | H4 | 179.6° | 180.0° |
| C12 | C7 | C6 | H9 | 22.8° | 60.0° |
| C12 | C7 | C6 | H10 | 141.8° | 60.0° |
| C12 | C7 | C8 | H11 | 172.5° | 179.7° |
| C10 | C11 | C12 | H4 | 180.0° | 179.7° |
| C10 | C11 | C12 | CL | 177.3° | 179.7° |
| C12 | C11 | C10 | H12 | 177.1° | 179.8° |
| CL | C12 | C11 | H4 | 2.6° | 0.0° |
| H2 | C16 | C15 | H3 | 0.3° | 0.0° |
| H3 | C15 | C14 | H13 | 1.4° | 0.2° |
| H4 | C11 | C10 | H12 | 2.9° | 0.0° |
