NQK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C5 | sing | 1.74Å | 1.73Å | |
| N1 | C5 | doub | 1.32Å | 1.32Å | Aromatic |
| N1 | C4 | sing | 1.32Å | 1.33Å | Aromatic |
| C5 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.43Å | 1.43Å | |
| C1 | C2 | doub | 1.41Å | 1.40Å | Aromatic |
| C | N | trip | 1.14Å | 1.14Å | |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | N2 | sing | 1.39Å | 1.38Å | |
| N2 | C6 | sing | 1.40Å | 1.40Å | |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | N4 | sing | 1.39Å | 1.39Å | |
| C9 | N3 | sing | 1.40Å | 1.39Å | |
| N4 | C13 | sing | 1.46Å | 1.46Å | |
| N4 | C10 | sing | 1.35Å | 1.39Å | |
| N3 | C10 | sing | 1.35Å | 1.39Å | |
| N3 | C14 | sing | 1.46Å | 1.46Å | |
| C10 | O | doub | 1.22Å | 1.21Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C5 | N1 | 116.4° | 119.7° |
| CL | C5 | C1 | 118.6° | 119.7° |
| C5 | N1 | C4 | 116.8° | 122.1° |
| N1 | C5 | C1 | 125.0° | 120.6° |
| N1 | C4 | C3 | 123.9° | 121.3° |
| N1 | C4 | H1 | 118.0° | 119.4° |
| C5 | C1 | C | 122.8° | 120.7° |
| C5 | C1 | C2 | 117.2° | 118.7° |
| C4 | C3 | C2 | 118.6° | 119.3° |
| C3 | C4 | H1 | 118.0° | 119.4° |
| C4 | C3 | H11 | 120.8° | 120.4° |
| C | C1 | C2 | 120.0° | 120.7° |
| C1 | C | N | 177.3° | 179.9° |
| C1 | C2 | C3 | 118.5° | 118.1° |
| C1 | C2 | N2 | 120.6° | 120.9° |
| C3 | C2 | N2 | 120.9° | 121.0° |
| C2 | C3 | H11 | 120.7° | 120.3° |
| C2 | N2 | C6 | 124.2° | 120.0° |
| C2 | N2 | H9 | 117.9° | 120.1° |
| N2 | C6 | C7 | 119.9° | 119.9° |
| N2 | C6 | C12 | 119.2° | 120.0° |
| C6 | N2 | H9 | 117.9° | 120.0° |
| C7 | C6 | C12 | 120.8° | 120.1° |
| C6 | C7 | C8 | 120.9° | 120.2° |
| C6 | C7 | H12 | 119.6° | 119.9° |
| C6 | C12 | C11 | 117.8° | 119.8° |
| C6 | C12 | H8 | 121.1° | 120.1° |
| C7 | C8 | C9 | 118.4° | 120.0° |
| C7 | C8 | H10 | 120.8° | 120.0° |
| C8 | C7 | H12 | 119.5° | 119.9° |
| C12 | C11 | C9 | 121.6° | 119.9° |
| C12 | C11 | N4 | 131.3° | 133.2° |
| C11 | C12 | H8 | 121.1° | 120.1° |
| C8 | C9 | C11 | 120.6° | 120.0° |
| C8 | C9 | N3 | 131.7° | 133.2° |
| C9 | C8 | H10 | 120.8° | 120.1° |
| C9 | C11 | N4 | 107.1° | 106.9° |
| C11 | C9 | N3 | 107.7° | 106.8° |
| C11 | N4 | C13 | 124.4° | 125.8° |
| C11 | N4 | C10 | 109.8° | 108.4° |
| C9 | N3 | C10 | 109.3° | 108.3° |
| C9 | N3 | C14 | 124.8° | 125.8° |
| C13 | N4 | C10 | 125.8° | 125.8° |
| N4 | C13 | H5 | 109.5° | 109.4° |
| N4 | C13 | H6 | 109.5° | 109.5° |
| N4 | C13 | H7 | 109.5° | 109.5° |
| N4 | C10 | N3 | 106.1° | 109.7° |
| N4 | C10 | O | 126.8° | 125.1° |
| C10 | N3 | C14 | 125.8° | 125.9° |
| N3 | C10 | O | 127.1° | 125.1° |
| N3 | C14 | H2 | 109.5° | 109.5° |
| N3 | C14 | H3 | 109.5° | 109.5° |
| N3 | C14 | H4 | 109.5° | 109.4° |
| H2 | C14 | H3 | 109.4° | 109.5° |
| H2 | C14 | H4 | 109.5° | 109.5° |
| H3 | C14 | H4 | 109.5° | 109.5° |
| H5 | C13 | H6 | 109.5° | 109.4° |
| H5 | C13 | H7 | 109.5° | 109.5° |
| H6 | C13 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C5 | N1 | C1 | 178.6° | 179.9° |
| CL | C5 | N1 | C4 | 178.1° | 180.0° |
| CL | C5 | C1 | C | 3.9° | 0.0° |
| CL | C5 | C1 | C2 | 177.3° | 180.0° |
| C5 | N1 | C4 | C3 | 0.2° | 0.0° |
| N1 | C5 | C1 | C | 177.5° | 180.0° |
| N1 | C5 | C1 | C2 | 1.3° | 0.0° |
| C5 | N1 | C4 | H1 | 179.8° | 180.0° |
| C4 | N1 | C5 | C1 | 0.5° | 0.1° |
| N1 | C4 | C3 | H1 | 180.0° | 180.0° |
| N1 | C4 | C3 | C2 | 0.1° | 0.1° |
| N1 | C4 | C3 | H11 | 179.9° | 180.0° |
| C5 | C1 | C | C2 | 178.7° | 180.0° |
| C5 | C1 | C | N | 3.6° | 138.6° |
| C5 | C1 | C2 | C3 | 1.3° | 0.0° |
| C5 | C1 | C2 | N2 | 178.6° | 180.0° |
| C4 | C3 | C2 | C1 | 0.6° | 0.1° |
| C4 | C3 | C2 | H11 | 180.0° | 179.9° |
| C4 | C3 | C2 | N2 | 179.2° | 179.9° |
| C | C1 | C2 | C3 | 177.5° | 180.0° |
| C | C1 | C2 | N2 | 2.6° | 0.0° |
| C2 | C1 | C | N | 177.7° | 41.4° |
| C1 | C2 | C3 | N2 | 179.8° | 180.0° |
| C1 | C2 | N2 | C6 | 178.7° | 172.5° |
| C1 | C2 | N2 | H9 | 1.3° | 7.5° |
| C1 | C2 | C3 | H11 | 179.3° | 180.0° |
| C3 | C2 | N2 | C6 | 1.5° | 7.5° |
| C2 | C3 | C4 | H1 | 179.9° | 180.0° |
| C3 | C2 | N2 | H9 | 178.5° | 172.5° |
| C2 | N2 | C6 | H9 | 180.0° | 180.0° |
| C2 | N2 | C6 | C7 | 58.1° | 138.4° |
| C2 | N2 | C6 | C12 | 118.5° | 41.6° |
| N2 | C2 | C3 | H11 | 0.8° | 0.0° |
| N2 | C6 | C7 | C12 | 176.5° | 179.9° |
| N2 | C6 | C7 | C8 | 175.8° | 180.0° |
| N2 | C6 | C12 | C11 | 175.7° | 180.0° |
| N2 | C6 | C12 | H8 | 4.3° | 0.0° |
| N2 | C6 | C7 | H12 | 4.2° | 0.1° |
| C6 | C7 | C8 | H12 | 180.0° | 179.9° |
| C7 | C6 | C12 | C11 | 0.8° | 0.1° |
| C6 | C7 | C8 | C9 | 0.3° | 0.1° |
| C7 | C6 | C12 | H8 | 179.2° | 180.0° |
| C7 | C6 | N2 | H9 | 121.9° | 41.6° |
| C6 | C7 | C8 | H10 | 179.7° | 180.0° |
| C12 | C6 | C7 | C8 | 0.7° | 0.1° |
| C6 | C12 | C11 | H8 | 180.0° | 180.0° |
| C6 | C12 | C11 | C9 | 0.6° | 0.0° |
| C6 | C12 | C11 | N4 | 177.8° | 180.0° |
| C12 | C6 | N2 | H9 | 61.5° | 138.4° |
| C12 | C6 | C7 | H12 | 179.3° | 180.0° |
| C7 | C8 | C9 | H10 | 180.0° | 179.9° |
| C7 | C8 | C9 | C11 | 0.0° | 0.1° |
| C7 | C8 | C9 | N3 | 178.6° | 179.6° |
| C12 | C11 | C9 | C8 | 0.2° | 0.0° |
| C12 | C11 | C9 | N4 | 178.8° | 180.0° |
| C12 | C11 | C9 | N3 | 179.1° | 179.7° |
| C12 | C11 | N4 | C13 | 0.5° | 0.0° |
| C12 | C11 | N4 | C10 | 178.7° | 179.6° |
| C8 | C9 | C11 | N3 | 178.9° | 179.8° |
| C8 | C9 | C11 | N4 | 178.6° | 180.0° |
| C8 | C9 | N3 | C10 | 178.3° | 179.7° |
| C8 | C9 | N3 | C14 | 6.3° | 0.1° |
| C9 | C8 | C7 | H12 | 179.7° | 180.0° |
| C9 | C11 | N4 | C13 | 179.1° | 180.0° |
| C9 | C11 | N4 | C10 | 0.1° | 0.4° |
| C11 | C9 | N3 | C10 | 0.4° | 0.0° |
| C11 | C9 | N3 | C14 | 175.0° | 179.8° |
| C9 | C11 | C12 | H8 | 179.4° | 180.0° |
| C11 | C9 | C8 | H10 | 180.0° | 180.0° |
| N4 | C11 | C9 | N3 | 0.3° | 0.2° |
| C11 | N4 | C13 | C10 | 179.0° | 179.5° |
| C11 | N4 | C10 | N3 | 0.1° | 0.4° |
| C11 | N4 | C10 | O | 178.8° | 179.6° |
| C11 | N4 | C13 | H5 | 180.0° | 179.5° |
| C11 | N4 | C13 | H6 | 60.0° | 59.5° |
| C11 | N4 | C13 | H7 | 60.0° | 60.5° |
| N4 | C11 | C12 | H8 | 2.2° | 0.0° |
| C9 | N3 | C10 | N4 | 0.3° | 0.3° |
| C9 | N3 | C10 | C14 | 175.4° | 179.8° |
| C9 | N3 | C10 | O | 178.6° | 179.8° |
| C9 | N3 | C14 | H2 | 180.0° | 179.7° |
| C9 | N3 | C14 | H3 | 60.0° | 60.2° |
| C9 | N3 | C14 | H4 | 60.0° | 59.8° |
| N3 | C9 | C8 | H10 | 1.4° | 0.3° |
| C13 | N4 | C10 | N3 | 179.3° | 180.0° |
| C13 | N4 | C10 | O | 0.4° | 0.0° |
| N4 | C13 | H5 | H6 | 120.0° | 120.0° |
| N4 | C13 | H5 | H7 | 120.0° | 120.0° |
| N4 | C13 | H6 | H7 | 120.0° | 120.0° |
| N4 | C10 | N3 | O | 178.9° | 180.0° |
| N4 | C10 | N3 | C14 | 175.1° | 180.0° |
| C10 | N4 | C13 | H5 | 1.0° | 0.0° |
| C10 | N4 | C13 | H6 | 119.0° | 120.0° |
| C10 | N4 | C13 | H7 | 121.0° | 120.0° |
| C10 | N3 | C14 | H2 | 5.3° | 0.0° |
| C10 | N3 | C14 | H3 | 114.7° | 120.0° |
| C10 | N3 | C14 | H4 | 125.3° | 120.0° |
| C14 | N3 | C10 | O | 6.0° | 0.0° |
| N3 | C14 | H2 | H3 | 120.0° | 120.1° |
| N3 | C14 | H2 | H4 | 120.0° | 120.0° |
| N3 | C14 | H3 | H4 | 120.0° | 120.0° |
| H1 | C4 | C3 | H11 | 0.1° | 0.1° |
| H2 | C14 | H3 | H4 | 120.0° | 120.0° |
| H5 | C13 | H6 | H7 | 120.0° | 120.0° |
| H10 | C8 | C7 | H12 | 0.3° | 0.1° |
