FQC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL2 | C21 | sing | 1.74Å | 1.74Å | |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| CL1 | C19 | sing | 1.74Å | 1.73Å | |
| C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| O17 | C8 | doub | 1.22Å | 1.22Å | |
| C23 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | N9 | sing | 1.40Å | 1.43Å | |
| C8 | N9 | sing | 1.35Å | 1.40Å | |
| C8 | C1 | sing | 1.47Å | 1.47Å | |
| N9 | C10 | sing | 1.37Å | 1.38Å | |
| C6 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.40Å | Aromatic |
| F7 | C5 | sing | 1.35Å | 1.36Å | |
| C5 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| N13 | N12 | sing | 1.40Å | 1.39Å | Aromatic |
| N13 | C14 | doub | 1.31Å | 1.31Å | Aromatic |
| C10 | N12 | sing | 1.39Å | 1.40Å | |
| C10 | N11 | doub | 1.30Å | 1.30Å | |
| N12 | C16 | sing | 1.35Å | 1.32Å | Aromatic |
| C2 | N11 | sing | 1.35Å | 1.39Å | |
| C2 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | N15 | sing | 1.33Å | 1.35Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | N15 | doub | 1.31Å | 1.32Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| C23 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL2 | C21 | C20 | 118.9° | 119.9° |
| CL2 | C21 | C22 | 119.0° | 120.0° |
| C20 | C21 | C22 | 122.0° | 120.1° |
| C21 | C20 | C19 | 117.9° | 120.1° |
| C21 | C20 | H6 | 121.0° | 120.0° |
| C21 | C22 | C23 | 119.1° | 120.1° |
| C21 | C22 | H7 | 120.5° | 119.9° |
| C20 | C19 | CL1 | 118.5° | 120.1° |
| C20 | C19 | C18 | 122.3° | 119.9° |
| C19 | C20 | H6 | 121.0° | 120.0° |
| C22 | C23 | C18 | 120.2° | 119.9° |
| C23 | C22 | H7 | 120.5° | 119.9° |
| C22 | C23 | H8 | 119.9° | 120.0° |
| CL1 | C19 | C18 | 119.3° | 120.1° |
| C19 | C18 | C23 | 118.5° | 119.9° |
| C19 | C18 | N9 | 122.6° | 120.1° |
| O17 | C8 | N9 | 120.4° | 121.2° |
| O17 | C8 | C1 | 125.7° | 121.2° |
| C23 | C18 | N9 | 118.9° | 120.0° |
| C18 | C23 | H8 | 119.9° | 120.1° |
| C18 | N9 | C8 | 117.9° | 119.7° |
| C18 | N9 | C10 | 120.5° | 119.8° |
| N9 | C8 | C1 | 113.9° | 117.6° |
| C8 | N9 | C10 | 121.5° | 120.5° |
| C8 | C1 | C6 | 120.0° | 121.9° |
| C8 | C1 | C2 | 120.2° | 118.1° |
| N9 | C10 | N12 | 119.0° | 118.4° |
| N9 | C10 | N11 | 125.4° | 123.1° |
| C1 | C6 | C5 | 118.0° | 119.6° |
| C6 | C1 | C2 | 119.6° | 120.1° |
| C1 | C6 | H3 | 121.0° | 120.3° |
| C6 | C5 | F7 | 118.3° | 119.8° |
| C6 | C5 | C4 | 123.6° | 120.5° |
| C5 | C6 | H3 | 121.0° | 120.2° |
| C1 | C2 | N11 | 121.4° | 119.1° |
| C1 | C2 | C3 | 119.9° | 119.4° |
| F7 | C5 | C4 | 118.1° | 119.7° |
| C5 | C4 | C3 | 118.2° | 120.8° |
| C5 | C4 | H2 | 120.9° | 119.6° |
| N12 | N13 | C14 | 101.5° | 106.8° |
| N13 | N12 | C10 | 121.4° | 126.8° |
| N13 | N12 | C16 | 109.3° | 106.3° |
| N13 | C14 | N15 | 115.4° | 109.0° |
| N13 | C14 | H4 | 122.3° | 125.5° |
| N12 | C10 | N11 | 115.4° | 118.4° |
| C10 | N12 | C16 | 129.3° | 126.9° |
| C10 | N11 | C2 | 117.5° | 121.6° |
| N12 | C16 | N15 | 110.9° | 108.0° |
| N12 | C16 | H5 | 124.6° | 125.9° |
| N11 | C2 | C3 | 118.7° | 121.5° |
| C2 | C3 | C4 | 120.7° | 119.7° |
| C2 | C3 | H1 | 119.7° | 120.1° |
| C14 | N15 | C16 | 102.9° | 109.9° |
| N15 | C14 | H4 | 122.3° | 125.5° |
| C4 | C3 | H1 | 119.6° | 120.2° |
| C3 | C4 | H2 | 120.9° | 119.6° |
| N15 | C16 | H5 | 124.6° | 126.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL2 | C21 | C20 | C22 | 176.1° | 180.0° |
| CL2 | C21 | C20 | C19 | 174.2° | 179.9° |
| CL2 | C21 | C22 | C23 | 174.5° | 179.8° |
| CL2 | C21 | C20 | H6 | 5.8° | 0.0° |
| CL2 | C21 | C22 | H7 | 5.6° | 0.0° |
| C21 | C20 | C19 | H6 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 1.6° | 0.3° |
| C21 | C20 | C19 | CL1 | 176.8° | 179.9° |
| C21 | C20 | C19 | C18 | 1.2° | 0.1° |
| C20 | C21 | C22 | H7 | 178.3° | 180.0° |
| C22 | C21 | C20 | C19 | 2.0° | 0.0° |
| C21 | C22 | C23 | H7 | 180.0° | 179.7° |
| C21 | C22 | C23 | C18 | 0.5° | 0.5° |
| C22 | C21 | C20 | H6 | 178.0° | 180.0° |
| C21 | C22 | C23 | H8 | 179.5° | 180.0° |
| C20 | C19 | CL1 | C18 | 178.0° | 180.0° |
| C20 | C19 | C18 | C23 | 0.1° | 0.2° |
| C20 | C19 | C18 | N9 | 177.8° | 180.0° |
| C22 | C23 | C18 | C19 | 0.2° | 0.5° |
| C22 | C23 | C18 | H8 | 180.0° | 179.5° |
| C22 | C23 | C18 | N9 | 178.2° | 179.7° |
| CL1 | C19 | C18 | C23 | 177.8° | 179.8° |
| CL1 | C19 | C18 | N9 | 4.2° | 0.0° |
| CL1 | C19 | C20 | H6 | 3.2° | 0.0° |
| C19 | C18 | C23 | N9 | 178.0° | 179.8° |
| C19 | C18 | N9 | C8 | 81.5° | 90.0° |
| C19 | C18 | N9 | C10 | 103.5° | 89.9° |
| C18 | C19 | C20 | H6 | 178.8° | 180.0° |
| C19 | C18 | C23 | H8 | 179.8° | 180.0° |
| O17 | C8 | N9 | C18 | 6.5° | 0.0° |
| O17 | C8 | N9 | C1 | 179.0° | 180.0° |
| O17 | C8 | N9 | C10 | 178.4° | 180.0° |
| O17 | C8 | C1 | C6 | 2.7° | 0.3° |
| O17 | C8 | C1 | C2 | 178.7° | 180.0° |
| C23 | C18 | N9 | C8 | 100.6° | 89.8° |
| C23 | C18 | N9 | C10 | 74.5° | 90.3° |
| C18 | C23 | C22 | H7 | 179.4° | 179.7° |
| C18 | N9 | C8 | C10 | 175.0° | 179.9° |
| C18 | N9 | C8 | C1 | 172.5° | 180.0° |
| C18 | N9 | C10 | N12 | 14.8° | 0.0° |
| C18 | N9 | C10 | N11 | 170.7° | 179.7° |
| N9 | C18 | C23 | H8 | 1.8° | 0.2° |
| N9 | C8 | C1 | C6 | 176.3° | 179.7° |
| N9 | C8 | C1 | C2 | 0.2° | 0.1° |
| C8 | N9 | C10 | N12 | 170.3° | 179.9° |
| C8 | N9 | C10 | N11 | 4.2° | 0.3° |
| C1 | C8 | N9 | C10 | 2.5° | 0.1° |
| C8 | C1 | C6 | C2 | 176.1° | 179.7° |
| C8 | C1 | C6 | C5 | 174.8° | 179.7° |
| C8 | C1 | C2 | N11 | 1.8° | 0.3° |
| C8 | C1 | C2 | C3 | 175.6° | 179.7° |
| C8 | C1 | C6 | H3 | 5.2° | 0.3° |
| N9 | C10 | N12 | N13 | 50.6° | 0.4° |
| N9 | C10 | N12 | N11 | 175.0° | 179.8° |
| N9 | C10 | N12 | C16 | 130.0° | 180.0° |
| N9 | C10 | N11 | C2 | 2.5° | 0.6° |
| C1 | C6 | C5 | H3 | 180.0° | 180.0° |
| C1 | C6 | C5 | F7 | 177.3° | 179.9° |
| C1 | C6 | C5 | C4 | 1.3° | 0.0° |
| C6 | C1 | C2 | N11 | 177.8° | 180.0° |
| C6 | C1 | C2 | C3 | 0.5° | 0.0° |
| C5 | C6 | C1 | C2 | 1.3° | 0.0° |
| C6 | C5 | F7 | C4 | 178.7° | 179.9° |
| C6 | C5 | C4 | C3 | 0.4° | 0.0° |
| C6 | C5 | C4 | H2 | 179.5° | 180.0° |
| C1 | C2 | N11 | C10 | 0.5° | 0.6° |
| C1 | C2 | N11 | C3 | 177.4° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C1 | C2 | C3 | H1 | 179.6° | 180.0° |
| C2 | C1 | C6 | H3 | 178.7° | 179.9° |
| F7 | C5 | C4 | C3 | 178.1° | 179.9° |
| F7 | C5 | C4 | H2 | 1.9° | 0.1° |
| F7 | C5 | C6 | H3 | 2.7° | 0.0° |
| C5 | C4 | C3 | C2 | 0.4° | 0.0° |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | H1 | 179.6° | 180.0° |
| C4 | C5 | C6 | H3 | 178.7° | 179.9° |
| N13 | N12 | C10 | C16 | 179.3° | 179.6° |
| N13 | N12 | C10 | N11 | 124.4° | 179.4° |
| N12 | N13 | C14 | N15 | 0.6° | 0.0° |
| N13 | N12 | C16 | N15 | 0.2° | 0.4° |
| N12 | N13 | C14 | H4 | 179.4° | 179.9° |
| N13 | N12 | C16 | H5 | 179.8° | 179.8° |
| C14 | N13 | N12 | C10 | 179.7° | 179.9° |
| C14 | N13 | N12 | C16 | 0.2° | 0.3° |
| N13 | C14 | N15 | H4 | 180.0° | 179.9° |
| N13 | C14 | N15 | C16 | 0.8° | 0.3° |
| N12 | C10 | N11 | C2 | 172.1° | 179.6° |
| C10 | N12 | C16 | N15 | 179.2° | 179.9° |
| C10 | N12 | C16 | H5 | 0.8° | 0.2° |
| N11 | C10 | N12 | C16 | 55.0° | 0.2° |
| C10 | N11 | C2 | C3 | 176.9° | 179.4° |
| N12 | C16 | N15 | C14 | 0.6° | 0.5° |
| N12 | C16 | N15 | H5 | 180.0° | 179.7° |
| N11 | C2 | C3 | C4 | 177.0° | 180.0° |
| N11 | C2 | C3 | H1 | 3.0° | 0.0° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | H2 | 179.6° | 180.0° |
| C14 | N15 | C16 | H5 | 179.4° | 179.8° |
| C16 | N15 | C14 | H4 | 179.3° | 179.8° |
| H1 | C3 | C4 | H2 | 0.4° | 0.0° |
| H7 | C22 | C23 | H8 | 0.6° | 0.3° |
