51D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | N18 | doub | 1.31Å | 1.31Å | Aromatic |
| C16 | C15 | doub | 1.35Å | 1.35Å | Aromatic |
| N18 | N14 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | N14 | sing | 1.36Å | 1.36Å | Aromatic |
| N14 | C10 | sing | 1.40Å | 1.40Å | |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | N11 | sing | 1.33Å | 1.33Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| N11 | C12 | doub | 1.32Å | 1.32Å | Aromatic |
| F1 | C2 | sing | 1.35Å | 1.35Å | |
| C8 | C7 | sing | 1.48Å | 1.49Å | |
| C8 | N13 | doub | 1.33Å | 1.33Å | Aromatic |
| CL | C3 | sing | 1.74Å | 1.73Å | |
| C2 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | N13 | sing | 1.32Å | 1.32Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C19 | sing | 1.43Å | 1.43Å | |
| C19 | N20 | trip | 1.14Å | 1.13Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | N18 | 108.1° | 108.4° |
| C17 | C16 | C15 | 108.2° | 108.0° |
| C17 | C16 | H6 | 125.9° | 126.0° |
| C16 | C17 | H7 | 125.9° | 125.8° |
| C17 | N18 | N14 | 108.3° | 108.3° |
| N18 | C17 | H7 | 125.9° | 125.8° |
| C16 | C15 | N14 | 107.4° | 107.6° |
| C16 | C15 | H5 | 126.3° | 126.2° |
| C15 | C16 | H6 | 125.9° | 126.0° |
| N18 | N14 | C15 | 107.9° | 107.8° |
| N18 | N14 | C10 | 126.1° | 126.1° |
| C15 | N14 | C10 | 126.0° | 126.1° |
| N14 | C15 | H5 | 126.3° | 126.2° |
| N14 | C10 | C9 | 120.0° | 120.5° |
| N14 | C10 | N11 | 120.9° | 120.4° |
| C9 | C10 | N11 | 119.1° | 119.1° |
| C10 | C9 | C8 | 118.8° | 118.2° |
| C10 | C9 | H3 | 120.6° | 120.8° |
| C10 | N11 | C12 | 120.6° | 120.9° |
| C9 | C8 | C7 | 121.5° | 120.5° |
| C9 | C8 | N13 | 118.3° | 118.9° |
| C8 | C9 | H3 | 120.6° | 120.9° |
| N11 | C12 | N13 | 122.2° | 122.0° |
| N11 | C12 | H4 | 118.9° | 119.0° |
| F1 | C2 | C7 | 121.4° | 119.9° |
| F1 | C2 | C3 | 118.3° | 120.0° |
| C7 | C8 | N13 | 120.2° | 120.5° |
| C8 | C7 | C2 | 122.4° | 120.1° |
| C8 | C7 | C6 | 118.3° | 120.1° |
| C8 | N13 | C12 | 121.1° | 120.8° |
| CL | C3 | C2 | 119.9° | 119.8° |
| CL | C3 | C4 | 119.7° | 119.9° |
| C7 | C2 | C3 | 120.3° | 120.1° |
| C2 | C7 | C6 | 119.2° | 119.8° |
| C2 | C3 | C4 | 120.4° | 120.3° |
| N13 | C12 | H4 | 118.9° | 119.0° |
| C7 | C6 | C5 | 120.2° | 119.8° |
| C7 | C6 | H2 | 119.9° | 120.1° |
| C3 | C4 | C5 | 119.9° | 120.1° |
| C3 | C4 | H1 | 120.0° | 119.9° |
| C6 | C5 | C4 | 120.0° | 119.9° |
| C6 | C5 | C19 | 120.5° | 120.0° |
| C5 | C6 | H2 | 119.9° | 120.1° |
| C4 | C5 | C19 | 119.5° | 120.1° |
| C5 | C4 | H1 | 120.1° | 119.9° |
| C5 | C19 | N20 | 179.5° | 180.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | N18 | H7 | 180.0° | 179.8° |
| C17 | C16 | C15 | H6 | 180.0° | 179.9° |
| C16 | C17 | N18 | N14 | 0.1° | 0.4° |
| C17 | C16 | C15 | N14 | 0.2° | 0.0° |
| C17 | C16 | C15 | H5 | 179.9° | 180.0° |
| N18 | C17 | C16 | C15 | 0.0° | 0.2° |
| C17 | N18 | N14 | C15 | 0.2° | 0.4° |
| C17 | N18 | N14 | C10 | 179.4° | 179.8° |
| N18 | C17 | C16 | H6 | 180.0° | 179.7° |
| C16 | C15 | N14 | N18 | 0.2° | 0.2° |
| C16 | C15 | N14 | H5 | 180.0° | 180.0° |
| C16 | C15 | N14 | C10 | 179.4° | 180.0° |
| C15 | C16 | C17 | H7 | 180.0° | 180.0° |
| N18 | N14 | C15 | C10 | 179.2° | 179.8° |
| N18 | N14 | C10 | C9 | 7.5° | 0.2° |
| N18 | N14 | C10 | N11 | 173.2° | 179.7° |
| N18 | N14 | C15 | H5 | 179.8° | 179.8° |
| N14 | N18 | C17 | H7 | 179.8° | 179.8° |
| C15 | N14 | C10 | C9 | 171.6° | 180.0° |
| C15 | N14 | C10 | N11 | 7.7° | 0.0° |
| N14 | C15 | C16 | H6 | 179.8° | 180.0° |
| N14 | C10 | C9 | N11 | 179.3° | 179.9° |
| N14 | C10 | C9 | C8 | 179.8° | 180.0° |
| N14 | C10 | N11 | C12 | 179.2° | 180.0° |
| N14 | C10 | C9 | H3 | 0.2° | 0.1° |
| C10 | N14 | C15 | H5 | 0.6° | 0.0° |
| C10 | C9 | C8 | H3 | 180.0° | 179.9° |
| C9 | C10 | N11 | C12 | 0.0° | 0.0° |
| C10 | C9 | C8 | C7 | 179.5° | 180.0° |
| C10 | C9 | C8 | N13 | 0.7° | 0.2° |
| N11 | C10 | C9 | C8 | 0.5° | 0.0° |
| C10 | N11 | C12 | N13 | 0.4° | 0.3° |
| N11 | C10 | C9 | H3 | 179.5° | 180.0° |
| C10 | N11 | C12 | H4 | 179.6° | 179.7° |
| C9 | C8 | C7 | N13 | 178.8° | 179.7° |
| C9 | C8 | C7 | C2 | 37.0° | 174.8° |
| C9 | C8 | N13 | C12 | 0.3° | 0.6° |
| C9 | C8 | C7 | C6 | 141.9° | 5.1° |
| N11 | C12 | N13 | C8 | 0.2° | 0.6° |
| N11 | C12 | N13 | H4 | 180.0° | 179.4° |
| F1 | C2 | C7 | C8 | 1.0° | 0.3° |
| F1 | C2 | C3 | CL | 0.2° | 0.3° |
| F1 | C2 | C7 | C3 | 179.5° | 179.7° |
| F1 | C2 | C7 | C6 | 179.9° | 179.7° |
| F1 | C2 | C3 | C4 | 179.9° | 179.7° |
| C8 | C7 | C2 | C6 | 178.9° | 180.0° |
| C8 | C7 | C2 | C3 | 179.5° | 180.0° |
| C7 | C8 | N13 | C12 | 179.2° | 179.7° |
| C8 | C7 | C6 | C5 | 179.6° | 180.0° |
| C8 | C7 | C6 | H2 | 0.4° | 0.0° |
| C7 | C8 | C9 | H3 | 0.5° | 0.0° |
| N13 | C8 | C7 | C2 | 144.2° | 5.5° |
| N13 | C8 | C7 | C6 | 36.9° | 174.6° |
| N13 | C8 | C9 | H3 | 179.3° | 179.7° |
| C8 | N13 | C12 | H4 | 179.8° | 180.0° |
| CL | C3 | C2 | C7 | 179.7° | 180.0° |
| CL | C3 | C2 | C4 | 179.9° | 180.0° |
| CL | C3 | C4 | C5 | 179.9° | 180.0° |
| CL | C3 | C4 | H1 | 0.1° | 0.0° |
| C7 | C2 | C3 | C4 | 0.4° | 0.0° |
| C2 | C7 | C6 | C5 | 0.6° | 0.0° |
| C2 | C7 | C6 | H2 | 179.4° | 180.0° |
| C3 | C2 | C7 | C6 | 0.6° | 0.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H1 | 179.8° | 180.0° |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.4° | 0.0° |
| C7 | C6 | C5 | C19 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | H1 | 180.0° | 180.0° |
| C3 | C4 | C5 | C19 | 180.0° | 179.9° |
| C6 | C5 | C4 | C19 | 179.8° | 179.9° |
| C6 | C5 | C19 | N20 | 177.2° | 169.7° |
| C6 | C5 | C4 | H1 | 179.8° | 180.0° |
| C4 | C5 | C19 | N20 | 3.0° | 10.2° |
| C4 | C5 | C6 | H2 | 179.6° | 180.0° |
| C19 | C5 | C4 | H1 | 0.0° | 0.1° |
| C19 | C5 | C6 | H2 | 0.2° | 0.1° |
| H5 | C15 | C16 | H6 | 0.2° | 0.1° |
| H6 | C16 | C17 | H7 | 0.0° | 0.1° |
