KQK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | N4 | doub | 1.31Å | 1.36Å | Aromatic |
| C10 | C9 | doub | 1.36Å | 1.39Å | Aromatic |
| N4 | N3 | sing | 1.40Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| N3 | C8 | sing | 1.37Å | 1.37Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.35Å | Aromatic |
| C8 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| N2 | C7 | doub | 1.31Å | 1.33Å | Aromatic |
| C1 | N | sing | 1.46Å | 1.46Å | |
| C6 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.48Å | 1.47Å | |
| N5 | C5 | doub | 1.33Å | 1.34Å | Aromatic |
| N5 | C2 | sing | 1.32Å | 1.36Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.38Å | Aromatic |
| N | C2 | sing | 1.38Å | 1.37Å | |
| N | C | sing | 1.47Å | 1.46Å | |
| C2 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | C3 | sing | 1.32Å | 1.35Å | Aromatic |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | N4 | 123.1° | 121.0° |
| C11 | C10 | C9 | 119.8° | 120.0° |
| C11 | C10 | H10 | 120.1° | 120.0° |
| C10 | C11 | H11 | 118.4° | 119.5° |
| C11 | N4 | N3 | 114.9° | 120.6° |
| N4 | C11 | H11 | 118.5° | 119.5° |
| C10 | C9 | C8 | 117.6° | 119.1° |
| C10 | C9 | H9 | 121.2° | 120.4° |
| C9 | C10 | H10 | 120.1° | 120.0° |
| N4 | N3 | C8 | 125.8° | 119.6° |
| N4 | N3 | N2 | 119.2° | 132.6° |
| C9 | C8 | N3 | 118.6° | 119.6° |
| C9 | C8 | C6 | 137.6° | 133.4° |
| C8 | C9 | H9 | 121.2° | 120.5° |
| C8 | N3 | N2 | 115.0° | 107.8° |
| N3 | C8 | C6 | 103.7° | 106.9° |
| N3 | N2 | C7 | 103.7° | 109.4° |
| C8 | C6 | C7 | 104.9° | 107.1° |
| C8 | C6 | C5 | 127.2° | 126.4° |
| N2 | C7 | C6 | 112.7° | 108.9° |
| N2 | C7 | H8 | 123.6° | 125.6° |
| C1 | N | C2 | 121.4° | 120.0° |
| C1 | N | C | 115.9° | 120.0° |
| N | C1 | H4 | 109.5° | 109.5° |
| N | C1 | H5 | 109.4° | 109.5° |
| N | C1 | H3 | 109.4° | 109.5° |
| C7 | C6 | C5 | 127.9° | 126.5° |
| C6 | C7 | H8 | 123.6° | 125.5° |
| C6 | C5 | N5 | 117.6° | 120.5° |
| C6 | C5 | C4 | 120.3° | 120.5° |
| C5 | N5 | C2 | 116.9° | 120.6° |
| N5 | C5 | C4 | 122.0° | 118.9° |
| N5 | C2 | N | 117.0° | 119.2° |
| N5 | C2 | N1 | 125.6° | 121.7° |
| C5 | C4 | C3 | 116.5° | 118.4° |
| C5 | C4 | H7 | 121.8° | 120.8° |
| C2 | N | C | 121.4° | 120.0° |
| N | C2 | N1 | 117.3° | 119.1° |
| N | C | H2 | 109.5° | 109.5° |
| N | C | H1 | 109.5° | 109.4° |
| N | C | H | 109.4° | 109.5° |
| C2 | N1 | C3 | 115.1° | 121.0° |
| C4 | C3 | N1 | 123.7° | 119.4° |
| C4 | C3 | H6 | 118.1° | 120.3° |
| C3 | C4 | H7 | 121.8° | 120.8° |
| N1 | C3 | H6 | 118.2° | 120.3° |
| H4 | C1 | H5 | 109.5° | 109.4° |
| H4 | C1 | H3 | 109.4° | 109.5° |
| H5 | C1 | H3 | 109.5° | 109.4° |
| H2 | C | H1 | 109.4° | 109.5° |
| H2 | C | H | 109.5° | 109.5° |
| H1 | C | H | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | N4 | H11 | 180.0° | 179.8° |
| C11 | C10 | C9 | H10 | 180.0° | 179.9° |
| C10 | C11 | N4 | N3 | 4.6° | 0.1° |
| C11 | C10 | C9 | C8 | 1.3° | 0.0° |
| C11 | C10 | C9 | H9 | 178.7° | 179.9° |
| N4 | C11 | C10 | C9 | 2.3° | 0.1° |
| C11 | N4 | N3 | C8 | 3.7° | 0.1° |
| C11 | N4 | N3 | N2 | 179.4° | 179.9° |
| N4 | C11 | C10 | H10 | 177.7° | 179.9° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | N3 | 2.2° | 0.0° |
| C10 | C9 | C8 | C6 | 179.8° | 180.0° |
| C9 | C10 | C11 | H11 | 177.7° | 179.9° |
| N4 | N3 | C8 | C9 | 0.4° | 0.0° |
| N4 | N3 | C8 | N2 | 177.0° | 180.0° |
| N4 | N3 | C8 | C6 | 178.0° | 180.0° |
| N4 | N3 | N2 | C7 | 179.1° | 180.0° |
| N3 | N4 | C11 | H11 | 175.4° | 179.9° |
| C9 | C8 | N3 | C6 | 178.3° | 180.0° |
| C9 | C8 | N3 | N2 | 177.4° | 180.0° |
| C9 | C8 | C6 | C7 | 178.2° | 180.0° |
| C9 | C8 | C6 | C5 | 1.1° | 0.1° |
| C8 | C9 | C10 | H10 | 178.7° | 180.0° |
| C8 | N3 | N2 | C7 | 1.8° | 0.0° |
| N3 | C8 | C6 | C7 | 0.3° | 0.0° |
| N3 | C8 | C6 | C5 | 179.0° | 180.0° |
| N3 | C8 | C9 | H9 | 177.8° | 180.0° |
| N2 | N3 | C8 | C6 | 0.9° | 0.0° |
| N3 | N2 | C7 | C6 | 2.0° | 0.1° |
| N3 | N2 | C7 | H8 | 178.0° | 180.0° |
| C8 | C6 | C7 | N2 | 1.5° | 0.1° |
| C8 | C6 | C7 | C5 | 179.3° | 180.0° |
| C8 | C6 | C5 | N5 | 8.9° | 0.0° |
| C8 | C6 | C5 | C4 | 169.6° | 180.0° |
| C8 | C6 | C7 | H8 | 178.5° | 180.0° |
| C6 | C8 | C9 | H9 | 0.2° | 0.1° |
| N2 | C7 | C6 | H8 | 180.0° | 179.9° |
| N2 | C7 | C6 | C5 | 177.8° | 180.0° |
| C1 | N | C2 | N5 | 1.2° | 180.0° |
| C1 | N | C2 | C | 166.3° | 180.0° |
| C1 | N | C2 | N1 | 176.7° | 0.0° |
| N | C1 | H4 | H5 | 120.0° | 120.0° |
| N | C1 | H4 | H3 | 120.0° | 120.0° |
| N | C1 | H5 | H3 | 120.0° | 120.0° |
| C1 | N | C | H2 | 180.0° | 90.0° |
| C1 | N | C | H1 | 60.0° | 150.0° |
| C1 | N | C | H | 60.0° | 30.1° |
| C7 | C6 | C5 | N5 | 171.9° | 179.9° |
| C7 | C6 | C5 | C4 | 9.6° | 0.1° |
| C6 | C5 | N5 | C4 | 178.5° | 180.0° |
| C6 | C5 | N5 | C2 | 179.2° | 180.0° |
| C6 | C5 | C4 | C3 | 178.0° | 180.0° |
| C6 | C5 | C4 | H7 | 2.0° | 0.0° |
| C5 | C6 | C7 | H8 | 2.2° | 0.1° |
| C5 | N5 | C2 | N | 178.4° | 180.0° |
| C5 | N5 | C2 | N1 | 3.9° | 0.0° |
| N5 | C5 | C4 | C3 | 0.4° | 0.0° |
| N5 | C5 | C4 | H7 | 179.6° | 180.0° |
| C2 | N5 | C5 | C4 | 0.7° | 0.0° |
| N5 | C2 | N | N1 | 177.9° | 180.0° |
| N5 | C2 | N | C | 167.5° | 0.0° |
| N5 | C2 | N1 | C3 | 5.4° | 0.0° |
| C5 | C4 | C3 | H7 | 180.0° | 180.0° |
| C5 | C4 | C3 | N1 | 1.4° | 0.0° |
| C5 | C4 | C3 | H6 | 178.6° | 180.0° |
| N | C2 | N1 | C3 | 176.9° | 180.0° |
| C2 | N | C1 | H4 | 180.0° | 0.0° |
| C2 | N | C1 | H5 | 60.0° | 120.0° |
| C2 | N | C1 | H3 | 60.0° | 120.0° |
| C2 | N | C | H2 | 13.0° | 89.9° |
| C2 | N | C | H1 | 107.0° | 30.0° |
| C2 | N | C | H | 133.0° | 150.0° |
| C | N | C2 | N1 | 10.4° | 180.0° |
| C | N | C1 | H4 | 13.0° | 180.0° |
| C | N | C1 | H5 | 107.0° | 59.9° |
| C | N | C1 | H3 | 133.0° | 60.0° |
| N | C | H2 | H1 | 120.0° | 119.9° |
| N | C | H2 | H | 120.0° | 120.0° |
| N | C | H1 | H | 120.0° | 119.9° |
| C2 | N1 | C3 | C4 | 4.0° | 0.0° |
| C2 | N1 | C3 | H6 | 175.9° | 180.0° |
| C4 | C3 | N1 | H6 | 180.0° | 180.0° |
| N1 | C3 | C4 | H7 | 178.6° | 180.0° |
| H4 | C1 | H5 | H3 | 120.0° | 120.0° |
| H6 | C3 | C4 | H7 | 1.4° | 0.0° |
| H9 | C9 | C10 | H10 | 1.3° | 0.0° |
| H10 | C10 | C11 | H11 | 2.3° | 0.2° |
| H2 | C | H1 | H | 120.0° | 120.1° |
