K75
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.45Å | |
| N | C1 | sing | 1.38Å | 1.33Å | |
| C1 | N1 | sing | 1.37Å | 1.34Å | Aromatic |
| C1 | N5 | doub | 1.31Å | 1.34Å | Aromatic |
| N1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| N5 | C12 | sing | 1.36Å | 1.39Å | Aromatic |
| C2 | C12 | doub | 1.41Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.36Å | 1.40Å | Aromatic |
| C4 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | N2 | sing | 1.37Å | 1.39Å | |
| C10 | C6 | sing | 1.51Å | 1.52Å | |
| N2 | C5 | doub | 1.31Å | 1.35Å | |
| C6 | C7 | sing | 1.47Å | 1.47Å | |
| C6 | N4 | sing | 1.47Å | 1.47Å | |
| C5 | N4 | sing | 1.37Å | 1.38Å | |
| C5 | N3 | sing | 1.37Å | 1.32Å | |
| C7 | C8 | trip | 1.17Å | 1.18Å | |
| C8 | C9 | sing | 1.47Å | 1.47Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å | |
| N3 | H9 | sing | 0.97Å | 1.00Å | |
| N4 | H10 | sing | 0.97Å | 1.00Å | |
| N | H12 | sing | 0.97Å | 1.00Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 119.2° | 120.0° |
| C | N | H12 | 107.0° | 120.0° |
| N | C | H13 | 109.5° | 109.4° |
| N | C | H14 | 109.5° | 109.4° |
| N | C | H15 | 109.5° | 109.5° |
| N | C1 | N1 | 125.8° | 125.1° |
| N | C1 | N5 | 124.7° | 125.0° |
| C1 | N | H12 | 107.0° | 120.0° |
| N1 | C1 | N5 | 109.3° | 109.9° |
| C1 | N1 | C2 | 108.6° | 107.3° |
| C1 | N1 | H5 | 125.7° | 126.4° |
| C1 | N5 | C12 | 108.6° | 109.6° |
| N1 | C2 | C12 | 106.9° | 106.1° |
| N1 | C2 | C3 | 133.2° | 133.8° |
| C2 | N1 | H5 | 125.7° | 126.3° |
| N5 | C12 | C2 | 106.5° | 107.1° |
| N5 | C12 | C11 | 131.7° | 133.2° |
| C12 | C2 | C3 | 119.7° | 120.1° |
| C2 | C12 | C11 | 121.7° | 119.7° |
| C2 | C3 | C4 | 119.2° | 119.6° |
| C2 | C3 | H6 | 120.4° | 120.2° |
| C12 | C11 | C10 | 118.9° | 120.0° |
| C12 | C11 | H1 | 120.5° | 120.0° |
| C3 | C4 | C10 | 121.1° | 119.9° |
| C3 | C4 | N2 | 119.0° | 120.1° |
| C4 | C3 | H6 | 120.4° | 120.2° |
| C11 | C10 | C4 | 119.4° | 120.7° |
| C11 | C10 | C6 | 120.8° | 120.3° |
| C10 | C11 | H1 | 120.5° | 120.0° |
| C10 | C4 | N2 | 119.2° | 120.0° |
| C4 | C10 | C6 | 119.8° | 118.9° |
| C4 | N2 | C5 | 122.5° | 121.0° |
| C10 | C6 | C7 | 112.6° | 109.8° |
| C10 | C6 | N4 | 109.4° | 107.8° |
| C10 | C6 | H7 | 108.6° | 109.8° |
| N2 | C5 | N4 | 119.5° | 120.4° |
| N2 | C5 | N3 | 120.5° | 119.8° |
| C7 | C6 | N4 | 107.7° | 109.8° |
| C6 | C7 | C8 | 173.4° | 180.0° |
| C7 | C6 | H7 | 109.2° | 109.8° |
| C6 | N4 | C5 | 122.9° | 118.8° |
| N4 | C6 | H7 | 109.3° | 109.8° |
| C6 | N4 | H10 | 118.6° | 120.5° |
| N4 | C5 | N3 | 119.9° | 119.9° |
| C5 | N4 | H10 | 118.5° | 120.7° |
| C5 | N3 | H8 | 120.0° | 120.0° |
| C5 | N3 | H9 | 120.0° | 120.0° |
| C7 | C8 | C9 | 177.6° | 180.0° |
| C8 | C9 | H2 | 109.5° | 109.5° |
| C8 | C9 | H3 | 109.4° | 109.5° |
| C8 | C9 | H4 | 109.5° | 109.5° |
| H2 | C9 | H3 | 109.5° | 109.4° |
| H2 | C9 | H4 | 109.4° | 109.5° |
| H3 | C9 | H4 | 109.5° | 109.4° |
| H8 | N3 | H9 | 120.0° | 120.0° |
| H13 | C | H14 | 109.5° | 109.5° |
| H13 | C | H15 | 109.5° | 109.5° |
| H14 | C | H15 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | H12 | 121.4° | 179.9° |
| C | N | C1 | N1 | 2.0° | 0.0° |
| C | N | C1 | N5 | 173.1° | 179.9° |
| N | C | H13 | H14 | 120.0° | 119.9° |
| N | C | H13 | H15 | 120.0° | 120.0° |
| N | C | H14 | H15 | 120.0° | 120.0° |
| N | C1 | N1 | N5 | 175.7° | 180.0° |
| N | C1 | N1 | C2 | 174.7° | 180.0° |
| N | C1 | N5 | C12 | 173.3° | 180.0° |
| N | C1 | N1 | H5 | 5.3° | 0.0° |
| C1 | N | C | H13 | 180.0° | 60.0° |
| C1 | N | C | H14 | 60.0° | 60.0° |
| C1 | N | C | H15 | 60.0° | 180.0° |
| C1 | N1 | C2 | H5 | 180.0° | 180.0° |
| N1 | C1 | N5 | C12 | 2.4° | 0.0° |
| C1 | N1 | C2 | C12 | 0.9° | 0.0° |
| C1 | N1 | C2 | C3 | 175.8° | 179.6° |
| N1 | C1 | N | H12 | 119.4° | 180.0° |
| N5 | C1 | N1 | C2 | 1.0° | 0.0° |
| C1 | N5 | C12 | C2 | 2.9° | 0.0° |
| C1 | N5 | C12 | C11 | 173.3° | 179.9° |
| N5 | C1 | N1 | H5 | 179.0° | 180.0° |
| N5 | C1 | N | H12 | 65.6° | 0.0° |
| N1 | C2 | C12 | N5 | 2.3° | 0.0° |
| N1 | C2 | C12 | C3 | 175.7° | 179.7° |
| N1 | C2 | C12 | C11 | 174.4° | 179.9° |
| N1 | C2 | C3 | C4 | 171.9° | 179.9° |
| N1 | C2 | C3 | H6 | 8.2° | 0.1° |
| N5 | C12 | C2 | C11 | 176.6° | 180.0° |
| N5 | C12 | C2 | C3 | 178.0° | 179.7° |
| N5 | C12 | C11 | C10 | 175.5° | 180.0° |
| N5 | C12 | C11 | H1 | 4.5° | 0.0° |
| C12 | C2 | C3 | C4 | 2.6° | 0.3° |
| C2 | C12 | C11 | C10 | 0.2° | 0.1° |
| C2 | C12 | C11 | H1 | 179.8° | 180.0° |
| C12 | C2 | N1 | H5 | 179.1° | 180.0° |
| C12 | C2 | C3 | H6 | 177.4° | 179.7° |
| C3 | C2 | C12 | C11 | 1.4° | 0.4° |
| C2 | C3 | C4 | H6 | 180.0° | 180.0° |
| C2 | C3 | C4 | C10 | 2.2° | 0.0° |
| C2 | C3 | C4 | N2 | 167.9° | 179.7° |
| C3 | C2 | N1 | H5 | 4.2° | 0.4° |
| C12 | C11 | C10 | H1 | 180.0° | 179.9° |
| C12 | C11 | C10 | C4 | 0.5° | 0.3° |
| C12 | C11 | C10 | C6 | 178.6° | 180.0° |
| C3 | C4 | C10 | C11 | 0.7° | 0.4° |
| C3 | C4 | C10 | N2 | 170.1° | 179.8° |
| C3 | C4 | C10 | C6 | 177.4° | 179.9° |
| C3 | C4 | N2 | C5 | 164.8° | 164.4° |
| C11 | C10 | C4 | C6 | 178.1° | 179.7° |
| C11 | C10 | C4 | N2 | 169.4° | 179.4° |
| C11 | C10 | C6 | C7 | 35.0° | 33.9° |
| C11 | C10 | C6 | N4 | 154.7° | 153.4° |
| C11 | C10 | C6 | H7 | 86.1° | 87.0° |
| C10 | C4 | N2 | C5 | 5.5° | 15.4° |
| C4 | C10 | C6 | C7 | 146.9° | 145.8° |
| C4 | C10 | C6 | N4 | 27.2° | 26.3° |
| C4 | C10 | C11 | H1 | 179.5° | 179.6° |
| C10 | C4 | C3 | H6 | 177.7° | 180.0° |
| C4 | C10 | C6 | H7 | 92.0° | 93.3° |
| N2 | C4 | C10 | C6 | 12.5° | 0.3° |
| C4 | N2 | C5 | N4 | 5.6° | 0.5° |
| C4 | N2 | C5 | N3 | 176.8° | 180.0° |
| N2 | C4 | C3 | H6 | 12.2° | 0.2° |
| C10 | C6 | C7 | N4 | 120.7° | 118.3° |
| C10 | C6 | C7 | H7 | 120.7° | 120.8° |
| C10 | C6 | N4 | H7 | 118.7° | 119.5° |
| C10 | C6 | N4 | C5 | 28.1° | 41.3° |
| C10 | C6 | C7 | C8 | 178.9° | 107.4° |
| C6 | C10 | C11 | H1 | 1.4° | 0.1° |
| C10 | C6 | N4 | H10 | 151.9° | 138.3° |
| N2 | C5 | N4 | C6 | 13.3° | 30.4° |
| N2 | C5 | N4 | N3 | 177.6° | 179.5° |
| N2 | C5 | N3 | H8 | 0.0° | 179.6° |
| N2 | C5 | N3 | H9 | 180.0° | 0.5° |
| N2 | C5 | N4 | H10 | 166.7° | 149.2° |
| C7 | C6 | N4 | H7 | 118.6° | 120.9° |
| C7 | C6 | N4 | C5 | 150.8° | 160.9° |
| C6 | C7 | C8 | C9 | 10.4° | 122.3° |
| C7 | C6 | N4 | H10 | 29.2° | 18.7° |
| C6 | N4 | C5 | H10 | 180.0° | 179.6° |
| C6 | N4 | C5 | N3 | 164.3° | 149.1° |
| N4 | C6 | C7 | C8 | 60.4° | 134.3° |
| C5 | N4 | C6 | H7 | 90.7° | 78.2° |
| N4 | C5 | N3 | H8 | 177.6° | 0.1° |
| N4 | C5 | N3 | H9 | 2.4° | 180.0° |
| C5 | N3 | H8 | H9 | 180.0° | 179.9° |
| N3 | C5 | N4 | H10 | 15.7° | 31.3° |
| C7 | C8 | C9 | H2 | 180.0° | 49.7° |
| C7 | C8 | C9 | H3 | 60.0° | 169.6° |
| C7 | C8 | C9 | H4 | 60.0° | 70.4° |
| C8 | C7 | C6 | H7 | 58.2° | 13.4° |
| C8 | C9 | H2 | H3 | 120.0° | 120.0° |
| C8 | C9 | H2 | H4 | 120.0° | 120.1° |
| C8 | C9 | H3 | H4 | 120.0° | 120.0° |
| H2 | C9 | H3 | H4 | 120.0° | 120.0° |
| H7 | C6 | N4 | H10 | 89.4° | 102.2° |
| H12 | N | C | H13 | 58.6° | 120.0° |
| H12 | N | C | H14 | 61.4° | 120.1° |
| H12 | N | C | H15 | 178.6° | 0.0° |
| H13 | C | H14 | H15 | 120.0° | 120.1° |
