4QX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C9 | sing | 1.74Å | 1.74Å | |
| C9 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | N5 | sing | 1.40Å | 1.42Å | |
| N5 | C4 | sing | 1.38Å | 1.36Å | |
| C4 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| C4 | N1 | sing | 1.36Å | 1.36Å | Aromatic |
| N2 | C5 | sing | 1.34Å | 1.38Å | Aromatic |
| O | C3 | doub | 1.22Å | 1.22Å | |
| N1 | C3 | sing | 1.35Å | 1.42Å | |
| N1 | N3 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | N | sing | 1.35Å | 1.34Å | |
| C5 | N4 | sing | 1.39Å | 1.34Å | |
| C5 | N3 | doub | 1.31Å | 1.32Å | Aromatic |
| N | C1 | sing | 1.46Å | 1.47Å | |
| C1 | C | sing | 1.53Å | 1.51Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| N5 | H10 | sing | 0.97Å | 1.00Å | |
| N4 | H8 | sing | 0.97Å | 1.00Å | |
| N4 | H9 | sing | 0.97Å | 1.00Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C9 | C10 | 119.2° | 120.0° |
| CL | C9 | C8 | 119.3° | 120.0° |
| C10 | C9 | C8 | 121.5° | 120.1° |
| C9 | C10 | C11 | 119.3° | 120.1° |
| C9 | C10 | H13 | 120.4° | 119.9° |
| C9 | C8 | C7 | 119.2° | 120.1° |
| C9 | C8 | H12 | 120.4° | 120.0° |
| C10 | C11 | C6 | 120.4° | 120.0° |
| C11 | C10 | H13 | 120.4° | 120.0° |
| C10 | C11 | H14 | 119.8° | 120.0° |
| C8 | C7 | C6 | 120.3° | 119.9° |
| C8 | C7 | H11 | 119.9° | 120.1° |
| C7 | C8 | H12 | 120.4° | 119.9° |
| C11 | C6 | C7 | 119.3° | 119.8° |
| C11 | C6 | N5 | 117.5° | 120.1° |
| C6 | C11 | H14 | 119.8° | 120.0° |
| C7 | C6 | N5 | 123.2° | 120.1° |
| C6 | C7 | H11 | 119.8° | 120.0° |
| C6 | N5 | C4 | 128.1° | 120.0° |
| C6 | N5 | H10 | 115.9° | 120.0° |
| N5 | C4 | N2 | 127.3° | 126.2° |
| N5 | C4 | N1 | 121.4° | 126.1° |
| C4 | N5 | H10 | 116.0° | 120.0° |
| N2 | C4 | N1 | 111.3° | 107.7° |
| C4 | N2 | C5 | 102.2° | 109.8° |
| C4 | N1 | C3 | 127.3° | 126.8° |
| C4 | N1 | N3 | 108.6° | 106.2° |
| N2 | C5 | N4 | 120.9° | 125.4° |
| N2 | C5 | N3 | 115.4° | 109.2° |
| O | C3 | N1 | 120.2° | 120.0° |
| O | C3 | N | 124.3° | 120.0° |
| C3 | N1 | N3 | 124.1° | 126.9° |
| N1 | C3 | N | 115.4° | 119.9° |
| N1 | N3 | C5 | 102.5° | 107.0° |
| C3 | N | C1 | 121.4° | 120.0° |
| C3 | N | H7 | 119.3° | 120.0° |
| N4 | C5 | N3 | 123.7° | 125.4° |
| C5 | N4 | H8 | 109.5° | 120.0° |
| C5 | N4 | H9 | 109.5° | 120.0° |
| N | C1 | C | 109.8° | 109.5° |
| N | C1 | C2 | 110.3° | 109.5° |
| N | C1 | H3 | 108.5° | 109.5° |
| C1 | N | H7 | 119.3° | 120.1° |
| C | C1 | C2 | 112.3° | 109.5° |
| C | C1 | H3 | 107.9° | 109.5° |
| C1 | C | H1 | 109.5° | 109.4° |
| C1 | C | H | 109.4° | 109.4° |
| C1 | C | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 107.9° | 109.5° |
| C1 | C2 | H6 | 109.5° | 109.5° |
| C1 | C2 | H5 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.5° | 109.5° |
| H6 | C2 | H5 | 109.5° | 109.4° |
| H6 | C2 | H4 | 109.5° | 109.5° |
| H5 | C2 | H4 | 109.5° | 109.5° |
| H8 | N4 | H9 | 109.5° | 120.0° |
| H1 | C | H | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H | C | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C9 | C10 | C8 | 178.9° | 180.0° |
| CL | C9 | C10 | C11 | 178.1° | 180.0° |
| CL | C9 | C8 | C7 | 177.8° | 180.0° |
| CL | C9 | C8 | H12 | 2.2° | 0.1° |
| CL | C9 | C10 | H13 | 1.8° | 0.0° |
| C9 | C10 | C11 | H13 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 1.1° | 0.0° |
| C9 | C10 | C11 | C6 | 0.3° | 0.1° |
| C10 | C9 | C8 | H12 | 178.9° | 179.9° |
| C9 | C10 | C11 | H14 | 179.7° | 180.0° |
| C8 | C9 | C10 | C11 | 0.7° | 0.0° |
| C9 | C8 | C7 | H12 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.9° | 0.0° |
| C9 | C8 | C7 | H11 | 179.1° | 179.8° |
| C8 | C9 | C10 | H13 | 179.3° | 180.0° |
| C10 | C11 | C6 | H14 | 180.0° | 179.9° |
| C10 | C11 | C6 | C7 | 0.1° | 0.1° |
| C10 | C11 | C6 | N5 | 178.8° | 179.8° |
| C8 | C7 | C6 | C11 | 0.5° | 0.0° |
| C8 | C7 | C6 | H11 | 180.0° | 179.7° |
| C8 | C7 | C6 | N5 | 178.3° | 179.7° |
| C11 | C6 | C7 | N5 | 178.8° | 179.7° |
| C11 | C6 | N5 | C4 | 179.2° | 154.9° |
| C11 | C6 | C7 | H11 | 179.6° | 179.7° |
| C6 | C11 | C10 | H13 | 179.8° | 179.9° |
| C11 | C6 | N5 | H10 | 0.8° | 25.1° |
| C7 | C6 | N5 | C4 | 1.9° | 25.4° |
| C6 | C7 | C8 | H12 | 179.1° | 179.9° |
| C7 | C6 | C11 | H14 | 179.8° | 180.0° |
| C7 | C6 | N5 | H10 | 178.0° | 154.6° |
| C6 | N5 | C4 | H10 | 180.0° | 180.0° |
| C6 | N5 | C4 | N2 | 1.8° | 5.7° |
| C6 | N5 | C4 | N1 | 176.2° | 174.7° |
| N5 | C6 | C7 | H11 | 1.6° | 0.0° |
| N5 | C6 | C11 | H14 | 1.3° | 0.3° |
| N5 | C4 | N2 | N1 | 178.2° | 179.7° |
| N5 | C4 | N2 | C5 | 179.9° | 180.0° |
| N5 | C4 | N1 | C3 | 1.1° | 0.0° |
| N5 | C4 | N1 | N3 | 179.5° | 179.9° |
| N2 | C4 | N1 | C3 | 179.5° | 179.7° |
| N2 | C4 | N1 | N3 | 2.2° | 0.4° |
| C4 | N2 | C5 | N4 | 178.8° | 180.0° |
| C4 | N2 | C5 | N3 | 0.7° | 0.0° |
| N2 | C4 | N5 | H10 | 178.2° | 174.4° |
| N1 | C4 | N2 | C5 | 1.7° | 0.2° |
| C4 | N1 | C3 | O | 0.7° | 0.0° |
| C4 | N1 | C3 | N3 | 178.1° | 179.9° |
| C4 | N1 | C3 | N | 179.8° | 180.0° |
| C4 | N1 | N3 | C5 | 1.6° | 0.4° |
| N1 | C4 | N5 | H10 | 3.8° | 5.3° |
| N2 | C5 | N3 | N1 | 0.5° | 0.2° |
| N2 | C5 | N4 | N3 | 179.5° | 180.0° |
| N2 | C5 | N4 | H8 | 0.0° | 0.1° |
| N2 | C5 | N4 | H9 | 120.0° | 180.0° |
| O | C3 | N1 | N | 179.0° | 180.0° |
| O | C3 | N1 | N3 | 178.9° | 179.9° |
| O | C3 | N | C1 | 4.8° | 0.0° |
| O | C3 | N | H7 | 175.2° | 180.0° |
| C3 | N1 | N3 | C5 | 180.0° | 179.7° |
| N1 | C3 | N | C1 | 174.2° | 180.0° |
| N1 | C3 | N | H7 | 5.8° | 0.0° |
| N3 | N1 | C3 | N | 2.1° | 0.1° |
| N1 | N3 | C5 | N4 | 180.0° | 179.8° |
| C3 | N | C1 | H7 | 180.0° | 179.9° |
| C3 | N | C1 | C | 87.7° | 155.0° |
| C3 | N | C1 | C2 | 148.0° | 85.0° |
| C3 | N | C1 | H3 | 30.0° | 35.0° |
| C5 | N4 | H8 | H9 | 120.0° | 179.9° |
| N3 | C5 | N4 | H8 | 179.5° | 179.9° |
| N3 | C5 | N4 | H9 | 59.5° | 0.0° |
| N | C1 | C | C2 | 123.2° | 120.0° |
| N | C1 | C | H3 | 118.1° | 120.1° |
| N | C1 | C2 | H3 | 118.3° | 120.1° |
| N | C1 | C2 | H6 | 180.0° | 180.0° |
| N | C1 | C2 | H5 | 60.0° | 60.0° |
| N | C1 | C2 | H4 | 60.0° | 60.0° |
| N | C1 | C | H1 | 180.0° | 180.0° |
| N | C1 | C | H | 60.0° | 60.0° |
| N | C1 | C | H2 | 60.0° | 60.0° |
| C | C1 | C2 | H3 | 118.8° | 120.0° |
| C | C1 | C2 | H6 | 57.1° | 60.0° |
| C | C1 | C2 | H5 | 62.9° | 60.0° |
| C | C1 | C2 | H4 | 177.1° | 180.0° |
| C | C1 | N | H7 | 92.3° | 25.0° |
| C1 | C | H1 | H | 120.0° | 120.0° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H | H2 | 120.0° | 119.9° |
| C1 | C2 | H6 | H5 | 120.0° | 120.0° |
| C1 | C2 | H6 | H4 | 120.0° | 120.0° |
| C1 | C2 | H5 | H4 | 120.0° | 120.0° |
| C2 | C1 | N | H7 | 32.1° | 94.9° |
| C2 | C1 | C | H1 | 56.8° | 60.0° |
| C2 | C1 | C | H | 176.8° | 180.0° |
| C2 | C1 | C | H2 | 63.2° | 60.0° |
| H3 | C1 | C2 | H6 | 61.7° | 60.0° |
| H3 | C1 | C2 | H5 | 178.3° | 180.0° |
| H3 | C1 | C2 | H4 | 58.3° | 60.0° |
| H3 | C1 | N | H7 | 150.0° | 145.1° |
| H3 | C1 | C | H1 | 62.0° | 60.0° |
| H3 | C1 | C | H | 58.1° | 60.1° |
| H3 | C1 | C | H2 | 178.0° | 180.0° |
| H6 | C2 | H5 | H4 | 120.0° | 120.0° |
| H11 | C7 | C8 | H12 | 0.9° | 0.3° |
| H13 | C10 | C11 | H14 | 0.3° | 0.0° |
| H1 | C | H | H2 | 120.0° | 120.1° |
