4ES
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C11 | sing | 1.74Å | 1.73Å | |
| N2 | C5 | sing | 1.38Å | 1.34Å | |
| C5 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| C5 | N1 | sing | 1.32Å | 1.36Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.35Å | Aromatic |
| N1 | C4 | doub | 1.33Å | 1.35Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.49Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C6 | sing | 1.48Å | 1.49Å | |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| O2 | N4 | sing | 1.22Å | 1.23Å | |
| C9 | N4 | sing | 1.48Å | 1.48Å | |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| N4 | O1 | doub | 1.22Å | 1.22Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C11 | C10 | 118.0° | 120.1° |
| CL | C11 | C6 | 120.1° | 120.1° |
| N2 | C5 | N3 | 117.6° | 119.1° |
| N2 | C5 | N1 | 116.9° | 119.2° |
| C5 | N2 | H5 | 109.5° | 120.1° |
| C5 | N2 | H6 | 109.4° | 119.9° |
| N3 | C5 | N1 | 125.5° | 121.7° |
| C5 | N3 | C2 | 117.3° | 120.9° |
| C5 | N1 | C4 | 115.9° | 120.6° |
| N3 | C2 | C1 | 117.0° | 120.3° |
| N3 | C2 | C3 | 120.9° | 119.3° |
| N1 | C4 | C3 | 122.2° | 119.0° |
| N1 | C4 | C6 | 115.6° | 120.6° |
| C1 | C2 | C3 | 122.0° | 120.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C3 | C4 | 118.2° | 118.4° |
| C2 | C3 | H4 | 120.9° | 120.8° |
| C10 | C11 | C6 | 121.8° | 119.8° |
| C11 | C10 | C9 | 118.3° | 120.1° |
| C11 | C10 | H9 | 120.9° | 119.9° |
| C11 | C6 | C4 | 123.6° | 120.1° |
| C11 | C6 | C7 | 117.6° | 119.8° |
| C3 | C4 | C6 | 122.2° | 120.5° |
| C4 | C3 | H4 | 120.9° | 120.8° |
| C4 | C6 | C7 | 118.7° | 120.1° |
| C10 | C9 | N4 | 119.2° | 119.8° |
| C10 | C9 | C8 | 122.0° | 120.3° |
| C9 | C10 | H9 | 120.8° | 120.0° |
| C6 | C7 | C8 | 121.5° | 119.9° |
| C6 | C7 | H7 | 119.2° | 120.0° |
| O2 | N4 | C9 | 118.6° | 120.0° |
| O2 | N4 | O1 | 123.2° | 120.0° |
| N4 | C9 | C8 | 118.7° | 119.9° |
| C9 | N4 | O1 | 118.2° | 120.0° |
| C9 | C8 | C7 | 118.7° | 120.2° |
| C9 | C8 | H8 | 120.7° | 119.9° |
| C7 | C8 | H8 | 120.7° | 119.9° |
| C8 | C7 | H7 | 119.2° | 120.1° |
| H5 | N2 | H6 | 109.5° | 120.0° |
| H2 | C1 | H1 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C11 | C10 | C6 | 176.9° | 179.9° |
| CL | C11 | C6 | C4 | 2.6° | 0.1° |
| CL | C11 | C10 | C9 | 176.8° | 180.0° |
| CL | C11 | C6 | C7 | 176.4° | 179.7° |
| CL | C11 | C10 | H9 | 3.2° | 0.0° |
| N2 | C5 | N3 | N1 | 179.6° | 179.7° |
| N2 | C5 | N3 | C2 | 179.3° | 180.0° |
| N2 | C5 | N1 | C4 | 179.3° | 179.7° |
| C5 | N2 | H5 | H6 | 120.0° | 180.0° |
| N3 | C5 | N1 | C4 | 1.1° | 0.1° |
| C5 | N3 | C2 | C1 | 174.9° | 180.0° |
| C5 | N3 | C2 | C3 | 1.7° | 0.5° |
| N3 | C5 | N2 | H5 | 0.0° | 0.0° |
| N3 | C5 | N2 | H6 | 120.0° | 180.0° |
| N1 | C5 | N3 | C2 | 0.3° | 0.3° |
| C5 | N1 | C4 | C3 | 1.1° | 0.1° |
| C5 | N1 | C4 | C6 | 178.2° | 179.8° |
| N1 | C5 | N2 | H5 | 179.6° | 179.7° |
| N1 | C5 | N2 | H6 | 60.4° | 0.3° |
| N3 | C2 | C1 | C3 | 176.6° | 179.5° |
| N3 | C2 | C3 | C4 | 1.7° | 0.5° |
| N3 | C2 | C3 | H4 | 178.3° | 179.6° |
| N3 | C2 | C1 | H2 | 0.0° | 90.0° |
| N3 | C2 | C1 | H1 | 120.0° | 150.0° |
| N3 | C2 | C1 | H3 | 120.0° | 30.0° |
| N1 | C4 | C3 | C2 | 0.3° | 0.2° |
| N1 | C4 | C6 | C11 | 57.7° | 0.1° |
| N1 | C4 | C3 | C6 | 179.3° | 179.8° |
| N1 | C4 | C6 | C7 | 123.4° | 179.5° |
| N1 | C4 | C3 | H4 | 179.7° | 179.9° |
| C1 | C2 | C3 | C4 | 174.8° | 180.0° |
| C1 | C2 | C3 | H4 | 5.2° | 0.1° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | C6 | 179.5° | 180.0° |
| C3 | C2 | C1 | H2 | 176.6° | 90.6° |
| C3 | C2 | C1 | H1 | 56.6° | 29.5° |
| C3 | C2 | C1 | H3 | 63.4° | 149.4° |
| C10 | C11 | C6 | C4 | 179.4° | 180.0° |
| C11 | C10 | C9 | H9 | 180.0° | 180.0° |
| C10 | C11 | C6 | C7 | 0.5° | 0.3° |
| C11 | C10 | C9 | N4 | 179.8° | 180.0° |
| C11 | C10 | C9 | C8 | 0.3° | 0.3° |
| C11 | C6 | C4 | C3 | 121.6° | 180.0° |
| C11 | C6 | C4 | C7 | 178.9° | 179.7° |
| C6 | C11 | C10 | C9 | 0.1° | 0.0° |
| C11 | C6 | C7 | C8 | 0.3° | 0.3° |
| C11 | C6 | C7 | H7 | 179.7° | 179.7° |
| C6 | C11 | C10 | H9 | 179.9° | 180.0° |
| C3 | C4 | C6 | C7 | 57.3° | 0.3° |
| C4 | C6 | C7 | C8 | 179.3° | 179.9° |
| C4 | C6 | C7 | H7 | 0.6° | 0.0° |
| C6 | C4 | C3 | H4 | 0.5° | 0.0° |
| C10 | C9 | N4 | O2 | 2.8° | 179.7° |
| C10 | C9 | N4 | C8 | 179.9° | 179.7° |
| C10 | C9 | C8 | C7 | 0.5° | 0.3° |
| C10 | C9 | N4 | O1 | 178.9° | 0.6° |
| C10 | C9 | C8 | H8 | 179.5° | 179.7° |
| C6 | C7 | C8 | C9 | 0.1° | 0.1° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | H8 | 179.9° | 180.0° |
| O2 | N4 | C9 | O1 | 178.2° | 179.7° |
| O2 | N4 | C9 | C8 | 177.1° | 0.0° |
| N4 | C9 | C8 | C7 | 179.7° | 180.0° |
| N4 | C9 | C8 | H8 | 0.4° | 0.0° |
| N4 | C9 | C10 | H9 | 0.2° | 0.0° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C8 | C9 | N4 | O1 | 1.2° | 179.7° |
| C9 | C8 | C7 | H7 | 179.9° | 180.0° |
| C8 | C9 | C10 | H9 | 179.6° | 179.7° |
| H8 | C8 | C7 | H7 | 0.1° | 0.0° |
| H2 | C1 | H1 | H3 | 120.0° | 120.0° |
