4ER
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| N3 | C2 | sing | 1.38Å | 1.34Å | |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| N4 | C2 | doub | 1.33Å | 1.35Å | Aromatic |
| N4 | C3 | sing | 1.33Å | 1.34Å | Aromatic |
| C9 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | CL | sing | 1.74Å | 1.74Å | |
| C4 | C3 | sing | 1.48Å | 1.48Å | |
| C2 | N2 | sing | 1.33Å | 1.35Å | Aromatic |
| C3 | N5 | doub | 1.33Å | 1.34Å | Aromatic |
| N2 | C1 | doub | 1.33Å | 1.35Å | Aromatic |
| N5 | C1 | sing | 1.33Å | 1.35Å | Aromatic |
| C1 | N1 | sing | 1.38Å | 1.34Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N3 | H4 | sing | 0.97Å | 1.00Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | C8 | 120.3° | 120.2° |
| C7 | C6 | C5 | 120.3° | 120.2° |
| C6 | C7 | H7 | 119.8° | 119.9° |
| C7 | C6 | H6 | 119.9° | 119.9° |
| C7 | C8 | C9 | 119.2° | 120.1° |
| C7 | C8 | H8 | 120.4° | 120.0° |
| C8 | C7 | H7 | 119.9° | 119.9° |
| C6 | C5 | C4 | 120.7° | 119.9° |
| C5 | C6 | H6 | 119.8° | 119.9° |
| C6 | C5 | H5 | 119.6° | 120.1° |
| C8 | C9 | C4 | 121.6° | 119.9° |
| C8 | C9 | CL | 117.9° | 120.1° |
| C9 | C8 | H8 | 120.4° | 119.9° |
| N3 | C2 | N4 | 117.1° | 120.0° |
| N3 | C2 | N2 | 117.4° | 120.0° |
| C2 | N3 | H4 | 109.5° | 119.9° |
| C2 | N3 | H3 | 109.4° | 120.0° |
| C5 | C4 | C9 | 117.8° | 119.7° |
| C5 | C4 | C3 | 119.0° | 120.1° |
| C4 | C5 | H5 | 119.7° | 120.1° |
| C2 | N4 | C3 | 114.3° | 119.9° |
| N4 | C2 | N2 | 125.3° | 120.0° |
| N4 | C3 | C4 | 117.0° | 120.0° |
| N4 | C3 | N5 | 126.3° | 120.0° |
| C4 | C9 | CL | 120.5° | 120.1° |
| C9 | C4 | C3 | 123.2° | 120.2° |
| C4 | C3 | N5 | 116.7° | 120.0° |
| C2 | N2 | C1 | 114.5° | 120.0° |
| C3 | N5 | C1 | 114.1° | 120.0° |
| N2 | C1 | N5 | 125.3° | 120.0° |
| N2 | C1 | N1 | 117.6° | 120.0° |
| N5 | C1 | N1 | 117.1° | 120.0° |
| C1 | N1 | H1 | 109.5° | 120.0° |
| C1 | N1 | H2 | 109.4° | 120.0° |
| H4 | N3 | H3 | 109.5° | 120.1° |
| H1 | N1 | H2 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 1.1° | 0.0° |
| C7 | C6 | C5 | C4 | 2.9° | 0.1° |
| C6 | C7 | C8 | H8 | 179.0° | 180.0° |
| C7 | C6 | C5 | H5 | 177.1° | 180.0° |
| C8 | C7 | C6 | C5 | 2.8° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C4 | 0.7° | 0.0° |
| C7 | C8 | C9 | CL | 178.0° | 179.7° |
| C8 | C7 | C6 | H6 | 177.2° | 180.0° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | C9 | 1.2° | 0.1° |
| C6 | C5 | C4 | C3 | 178.2° | 179.7° |
| C5 | C6 | C7 | H7 | 177.1° | 179.9° |
| C8 | C9 | C4 | C5 | 0.6° | 0.0° |
| C8 | C9 | C4 | CL | 178.6° | 179.7° |
| C8 | C9 | C4 | C3 | 180.0° | 179.8° |
| C9 | C8 | C7 | H7 | 178.9° | 180.0° |
| N3 | C2 | N4 | N2 | 176.2° | 179.9° |
| N3 | C2 | N4 | C3 | 173.5° | 180.0° |
| N3 | C2 | N2 | C1 | 172.9° | 180.0° |
| C2 | N3 | H4 | H3 | 120.0° | 180.0° |
| C5 | C4 | C3 | N4 | 116.1° | 180.0° |
| C5 | C4 | C9 | C3 | 179.4° | 179.8° |
| C5 | C4 | C9 | CL | 178.0° | 179.8° |
| C5 | C4 | C3 | N5 | 64.7° | 0.2° |
| C4 | C5 | C6 | H6 | 177.1° | 179.9° |
| C2 | N4 | C3 | C4 | 179.2° | 180.0° |
| C2 | N4 | C3 | N5 | 0.0° | 0.2° |
| N4 | C2 | N2 | C1 | 3.3° | 0.0° |
| N4 | C2 | N3 | H4 | 0.0° | 0.0° |
| N4 | C2 | N3 | H3 | 120.0° | 180.0° |
| N4 | C3 | C4 | C9 | 63.3° | 0.2° |
| N4 | C3 | C4 | N5 | 179.3° | 179.8° |
| C3 | N4 | C2 | N2 | 2.7° | 0.0° |
| N4 | C3 | N5 | C1 | 1.6° | 0.4° |
| C9 | C4 | C3 | N5 | 115.9° | 180.0° |
| C4 | C9 | C8 | H8 | 179.3° | 180.0° |
| C9 | C4 | C5 | H5 | 178.8° | 180.0° |
| CL | C9 | C4 | C3 | 1.4° | 0.0° |
| CL | C9 | C8 | H8 | 2.1° | 0.3° |
| C4 | C3 | N5 | C1 | 177.6° | 179.8° |
| C3 | C4 | C5 | H5 | 1.8° | 0.2° |
| C2 | N2 | C1 | N5 | 1.3° | 0.2° |
| C2 | N2 | C1 | N1 | 177.5° | 180.0° |
| N2 | C2 | N3 | H4 | 176.5° | 180.0° |
| N2 | C2 | N3 | H3 | 56.5° | 0.0° |
| C3 | N5 | C1 | N2 | 0.9° | 0.4° |
| C3 | N5 | C1 | N1 | 179.7° | 179.7° |
| N2 | C1 | N5 | N1 | 178.8° | 179.8° |
| N2 | C1 | N1 | H1 | 0.0° | 0.1° |
| N2 | C1 | N1 | H2 | 120.0° | 180.0° |
| N5 | C1 | N1 | H1 | 178.9° | 179.8° |
| N5 | C1 | N1 | H2 | 58.8° | 0.2° |
| C1 | N1 | H1 | H2 | 120.0° | 179.9° |
| H8 | C8 | C7 | H7 | 1.1° | 0.0° |
| H7 | C7 | C6 | H6 | 2.9° | 0.0° |
| H6 | C6 | C5 | H5 | 2.9° | 0.1° |
