51E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C1 | sing | 1.35Å | 1.35Å | |
| C1 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | N1 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| N1 | C4 | doub | 1.33Å | 1.35Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | C10 | sing | 1.48Å | 1.49Å | |
| C10 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | N11 | sing | 1.33Å | 1.35Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| N11 | C12 | doub | 1.32Å | 1.32Å | Aromatic |
| C8 | C7 | sing | 1.48Å | 1.48Å | |
| C8 | N13 | doub | 1.33Å | 1.34Å | Aromatic |
| C01 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C01 | C02 | sing | 1.38Å | 1.41Å | Aromatic |
| CL | C02 | sing | 1.74Å | 1.73Å | |
| C12 | N13 | sing | 1.32Å | 1.32Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| C02 | C03 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C04 | doub | 1.39Å | 1.41Å | Aromatic |
| C03 | C04 | sing | 1.40Å | 1.41Å | Aromatic |
| C04 | C19 | sing | 1.43Å | 1.45Å | |
| C19 | N20 | trip | 1.14Å | 1.16Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C1 | C5 | 120.6° | 120.3° |
| F1 | C1 | C2 | 121.1° | 120.3° |
| C5 | C1 | C2 | 118.3° | 119.3° |
| C1 | C5 | N1 | 122.5° | 120.9° |
| C1 | C5 | H8 | 118.7° | 119.6° |
| C1 | C2 | C3 | 119.4° | 118.5° |
| C1 | C2 | H6 | 120.3° | 120.8° |
| C5 | N1 | C4 | 119.6° | 121.6° |
| N1 | C5 | H8 | 118.8° | 119.6° |
| C2 | C3 | C4 | 118.6° | 119.1° |
| C3 | C2 | H6 | 120.3° | 120.8° |
| C2 | C3 | H7 | 120.7° | 120.4° |
| N1 | C4 | C3 | 121.7° | 120.6° |
| N1 | C4 | C10 | 115.4° | 119.7° |
| C3 | C4 | C10 | 123.0° | 119.7° |
| C4 | C3 | H7 | 120.7° | 120.5° |
| C4 | C10 | C9 | 121.7° | 120.5° |
| C4 | C10 | N11 | 117.9° | 120.5° |
| C9 | C10 | N11 | 120.4° | 118.9° |
| C10 | C9 | C8 | 117.6° | 118.2° |
| C10 | C9 | H4 | 121.2° | 120.9° |
| C10 | N11 | C12 | 117.5° | 121.0° |
| C9 | C8 | C7 | 122.0° | 120.5° |
| C9 | C8 | N13 | 120.8° | 119.0° |
| C8 | C9 | H4 | 121.2° | 120.9° |
| N11 | C12 | N13 | 126.4° | 122.0° |
| N11 | C12 | H5 | 116.8° | 119.0° |
| C7 | C8 | N13 | 117.3° | 120.5° |
| C8 | C7 | C01 | 120.6° | 120.0° |
| C8 | C7 | C6 | 121.3° | 120.0° |
| C8 | N13 | C12 | 117.4° | 121.0° |
| C7 | C01 | C02 | 121.1° | 120.2° |
| C01 | C7 | C6 | 118.1° | 119.9° |
| C7 | C01 | H1 | 119.4° | 119.9° |
| C01 | C02 | CL | 119.8° | 119.9° |
| C01 | C02 | C03 | 120.1° | 120.2° |
| C02 | C01 | H1 | 119.5° | 119.9° |
| CL | C02 | C03 | 120.1° | 119.9° |
| N13 | C12 | H5 | 116.8° | 119.0° |
| C7 | C6 | C04 | 121.0° | 119.7° |
| C7 | C6 | H3 | 119.5° | 120.1° |
| C02 | C03 | C04 | 119.8° | 120.1° |
| C02 | C03 | H2 | 120.1° | 119.9° |
| C6 | C04 | C03 | 119.8° | 119.9° |
| C6 | C04 | C19 | 120.2° | 120.1° |
| C04 | C6 | H3 | 119.5° | 120.2° |
| C03 | C04 | C19 | 119.9° | 120.0° |
| C04 | C03 | H2 | 120.1° | 120.0° |
| C04 | C19 | N20 | 179.9° | 179.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C1 | C5 | C2 | 180.0° | 179.7° |
| F1 | C1 | C5 | N1 | 180.0° | 179.7° |
| F1 | C1 | C2 | C3 | 179.9° | 179.7° |
| F1 | C1 | C2 | H6 | 0.0° | 0.3° |
| F1 | C1 | C5 | H8 | 0.0° | 0.3° |
| C1 | C5 | N1 | H8 | 180.0° | 179.9° |
| C5 | C1 | C2 | C3 | 0.1° | 0.1° |
| C1 | C5 | N1 | C4 | 0.3° | 0.0° |
| C5 | C1 | C2 | H6 | 180.0° | 180.0° |
| C2 | C1 | C5 | N1 | 0.0° | 0.0° |
| C1 | C2 | C3 | H6 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.3° | 0.1° |
| C1 | C2 | C3 | H7 | 179.7° | 179.9° |
| C2 | C1 | C5 | H8 | 180.0° | 179.9° |
| C5 | N1 | C4 | C3 | 0.5° | 0.0° |
| C5 | N1 | C4 | C10 | 179.7° | 179.9° |
| C2 | C3 | C4 | N1 | 0.5° | 0.1° |
| C2 | C3 | C4 | H7 | 180.0° | 180.0° |
| C2 | C3 | C4 | C10 | 179.7° | 180.0° |
| N1 | C4 | C3 | C10 | 179.1° | 179.9° |
| N1 | C4 | C10 | C9 | 11.8° | 0.1° |
| N1 | C4 | C10 | N11 | 168.9° | 180.0° |
| N1 | C4 | C3 | H7 | 179.5° | 180.0° |
| C4 | N1 | C5 | H8 | 179.8° | 180.0° |
| C3 | C4 | C10 | C9 | 167.4° | 180.0° |
| C3 | C4 | C10 | N11 | 11.9° | 0.0° |
| C4 | C3 | C2 | H6 | 179.7° | 180.0° |
| C4 | C10 | C9 | N11 | 179.2° | 180.0° |
| C4 | C10 | C9 | C8 | 179.7° | 180.0° |
| C4 | C10 | N11 | C12 | 179.7° | 180.0° |
| C4 | C10 | C9 | H4 | 0.4° | 0.0° |
| C10 | C4 | C3 | H7 | 0.3° | 0.0° |
| C10 | C9 | C8 | H4 | 180.0° | 180.0° |
| C9 | C10 | N11 | C12 | 0.4° | 0.0° |
| C10 | C9 | C8 | C7 | 180.0° | 180.0° |
| C10 | C9 | C8 | N13 | 0.3° | 0.2° |
| N11 | C10 | C9 | C8 | 0.4° | 0.0° |
| C10 | N11 | C12 | N13 | 0.3° | 0.3° |
| N11 | C10 | C9 | H4 | 179.6° | 180.0° |
| C10 | N11 | C12 | H5 | 179.8° | 180.0° |
| C9 | C8 | C7 | N13 | 179.7° | 179.8° |
| C9 | C8 | C7 | C01 | 34.0° | 5.2° |
| C9 | C8 | N13 | C12 | 0.1° | 0.5° |
| C9 | C8 | C7 | C6 | 145.1° | 174.7° |
| N11 | C12 | N13 | C8 | 0.1° | 0.5° |
| N11 | C12 | N13 | H5 | 180.0° | 179.7° |
| C8 | C7 | C01 | C6 | 179.1° | 179.9° |
| C8 | C7 | C01 | C02 | 179.6° | 179.9° |
| C7 | C8 | N13 | C12 | 179.9° | 179.7° |
| C8 | C7 | C6 | C04 | 179.6° | 180.0° |
| C8 | C7 | C01 | H1 | 0.4° | 0.3° |
| C8 | C7 | C6 | H3 | 0.4° | 0.1° |
| C7 | C8 | C9 | H4 | 0.0° | 0.0° |
| N13 | C8 | C7 | C01 | 146.3° | 175.0° |
| N13 | C8 | C7 | C6 | 34.6° | 5.1° |
| N13 | C8 | C9 | H4 | 179.7° | 179.8° |
| C8 | N13 | C12 | H5 | 179.9° | 179.8° |
| C7 | C01 | C02 | H1 | 180.0° | 179.8° |
| C7 | C01 | C02 | CL | 179.7° | 180.0° |
| C7 | C01 | C02 | C03 | 0.2° | 0.0° |
| C01 | C7 | C6 | C04 | 0.5° | 0.0° |
| C01 | C7 | C6 | H3 | 179.5° | 180.0° |
| C01 | C02 | CL | C03 | 179.9° | 180.0° |
| C02 | C01 | C7 | C6 | 0.5° | 0.0° |
| C01 | C02 | C03 | C04 | 0.1° | 0.0° |
| C01 | C02 | C03 | H2 | 179.9° | 180.0° |
| CL | C02 | C03 | C04 | 180.0° | 180.0° |
| CL | C02 | C01 | H1 | 0.3° | 0.2° |
| CL | C02 | C03 | H2 | 0.0° | 0.1° |
| C7 | C6 | C04 | H3 | 180.0° | 180.0° |
| C7 | C6 | C04 | C03 | 0.3° | 0.1° |
| C7 | C6 | C04 | C19 | 179.7° | 180.0° |
| C6 | C7 | C01 | H1 | 179.5° | 179.8° |
| C02 | C03 | C04 | C6 | 0.0° | 0.0° |
| C02 | C03 | C04 | H2 | 180.0° | 180.0° |
| C02 | C03 | C04 | C19 | 179.9° | 179.9° |
| C03 | C02 | C01 | H1 | 179.8° | 179.8° |
| C6 | C04 | C03 | C19 | 180.0° | 179.9° |
| C6 | C04 | C19 | N20 | 148.1° | 16.4° |
| C6 | C04 | C03 | H2 | 180.0° | 179.9° |
| C03 | C04 | C19 | N20 | 32.0° | 163.7° |
| C03 | C04 | C6 | H3 | 179.7° | 180.0° |
| C19 | C04 | C03 | H2 | 0.0° | 0.0° |
| C19 | C04 | C6 | H3 | 0.3° | 0.1° |
| H6 | C2 | C3 | H7 | 0.3° | 0.0° |
