K1S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C | sing | 1.53Å | 1.51Å | |
| C1 | N | sing | 1.46Å | 1.47Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | N | sing | 1.47Å | 1.53Å | |
| N | C4 | sing | 1.38Å | 1.44Å | |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | N4 | sing | 1.36Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| N3 | N4 | sing | 1.40Å | 1.37Å | Aromatic |
| N3 | C9 | doub | 1.31Å | 1.35Å | Aromatic |
| N4 | C8 | sing | 1.37Å | 1.42Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.48Å | |
| C6 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
| C9 | N2 | sing | 1.33Å | 1.39Å | Aromatic |
| C8 | N1 | sing | 1.34Å | 1.41Å | Aromatic |
| C8 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | N | 107.1° | 109.5° |
| C1 | C | H5 | 109.5° | 109.5° |
| C1 | C | H6 | 109.5° | 109.5° |
| C1 | C | H7 | 109.5° | 109.5° |
| C | C1 | H8 | 110.1° | 109.5° |
| C | C1 | H9 | 110.0° | 109.5° |
| C1 | N | C2 | 115.3° | 120.0° |
| C1 | N | C4 | 122.1° | 120.0° |
| N | C1 | H8 | 110.0° | 109.5° |
| N | C1 | H9 | 110.1° | 109.5° |
| C3 | C2 | N | 117.1° | 109.4° |
| C3 | C2 | H10 | 107.5° | 109.5° |
| C3 | C2 | H11 | 107.5° | 109.4° |
| C2 | C3 | H12 | 109.5° | 109.5° |
| C2 | C3 | H13 | 109.5° | 109.5° |
| C2 | C3 | H14 | 109.5° | 109.5° |
| C2 | N | C4 | 122.7° | 120.0° |
| N | C2 | H10 | 107.5° | 109.5° |
| N | C2 | H11 | 107.5° | 109.5° |
| N | C4 | C5 | 120.5° | 120.7° |
| N | C4 | N4 | 124.4° | 120.7° |
| C5 | C4 | N4 | 115.2° | 118.7° |
| C4 | C5 | C6 | 122.3° | 119.1° |
| C4 | C5 | H1 | 118.8° | 120.5° |
| C4 | N4 | N3 | 128.8° | 133.4° |
| C4 | N4 | C8 | 120.3° | 120.2° |
| C5 | C6 | C7 | 116.7° | 119.8° |
| C5 | C6 | N1 | 124.1° | 120.4° |
| C6 | C5 | H1 | 118.8° | 120.5° |
| N4 | N3 | C9 | 102.9° | 107.0° |
| N3 | N4 | C8 | 110.8° | 106.4° |
| N3 | C9 | N2 | 114.6° | 109.7° |
| N3 | C9 | H15 | 122.7° | 125.2° |
| N4 | C8 | N1 | 123.6° | 120.4° |
| N4 | C8 | N2 | 106.5° | 107.2° |
| C7 | C6 | N1 | 119.2° | 119.8° |
| C6 | C7 | H2 | 109.5° | 109.5° |
| C6 | C7 | H3 | 109.5° | 109.5° |
| C6 | C7 | H4 | 109.5° | 109.5° |
| C6 | N1 | C8 | 114.5° | 121.2° |
| C9 | N2 | C8 | 105.2° | 109.7° |
| N2 | C9 | H15 | 122.7° | 125.2° |
| N1 | C8 | N2 | 129.9° | 132.4° |
| H2 | C7 | H3 | 109.5° | 109.5° |
| H2 | C7 | H4 | 109.5° | 109.4° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H5 | C | H6 | 109.5° | 109.4° |
| H5 | C | H7 | 109.4° | 109.5° |
| H6 | C | H7 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.4° |
| H10 | C2 | H11 | 109.4° | 109.5° |
| H12 | C3 | H13 | 109.5° | 109.5° |
| H12 | C3 | H14 | 109.5° | 109.4° |
| H13 | C3 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | N | H8 | 119.6° | 120.0° |
| C | C1 | N | H9 | 119.6° | 120.0° |
| C | C1 | N | C2 | 87.0° | 90.0° |
| C | C1 | N | C4 | 92.6° | 90.0° |
| C1 | C | H5 | H6 | 120.0° | 120.0° |
| C1 | C | H5 | H7 | 120.0° | 120.0° |
| C1 | C | H6 | H7 | 120.0° | 120.0° |
| C | C1 | H8 | H9 | 121.1° | 120.0° |
| C1 | N | C2 | C3 | 84.2° | 90.0° |
| C1 | N | C2 | C4 | 179.6° | 180.0° |
| C1 | N | C4 | C5 | 15.4° | 0.0° |
| C1 | N | C4 | N4 | 163.0° | 180.0° |
| N | C1 | C | H5 | 180.0° | 60.0° |
| N | C1 | C | H6 | 60.0° | 59.9° |
| N | C1 | C | H7 | 60.0° | 180.0° |
| N | C1 | H8 | H9 | 121.1° | 120.0° |
| C1 | N | C2 | H10 | 154.7° | 29.9° |
| C1 | N | C2 | H11 | 36.9° | 150.0° |
| C3 | C2 | N | H10 | 121.1° | 120.0° |
| C3 | C2 | N | H11 | 121.1° | 119.9° |
| C3 | C2 | N | C4 | 96.2° | 90.0° |
| C3 | C2 | H10 | H11 | 116.6° | 120.0° |
| C2 | C3 | H12 | H13 | 120.0° | 120.1° |
| C2 | C3 | H12 | H14 | 120.0° | 120.0° |
| C2 | C3 | H13 | H14 | 120.0° | 120.0° |
| C2 | N | C4 | C5 | 164.1° | 180.0° |
| C2 | N | C4 | N4 | 17.4° | 0.0° |
| C2 | N | C1 | H8 | 153.4° | 30.0° |
| C2 | N | C1 | H9 | 32.6° | 150.0° |
| N | C2 | H10 | H11 | 116.5° | 120.1° |
| N | C2 | C3 | H12 | 180.0° | 60.0° |
| N | C2 | C3 | H13 | 60.0° | 60.0° |
| N | C2 | C3 | H14 | 60.0° | 180.0° |
| N | C4 | C5 | N4 | 178.6° | 180.0° |
| N | C4 | C5 | C6 | 178.8° | 180.0° |
| N | C4 | N4 | N3 | 1.4° | 0.0° |
| N | C4 | N4 | C8 | 178.7° | 180.0° |
| N | C4 | C5 | H1 | 1.2° | 0.0° |
| C4 | N | C1 | H8 | 27.0° | 150.0° |
| C4 | N | C1 | H9 | 147.8° | 30.0° |
| C4 | N | C2 | H10 | 24.9° | 150.0° |
| C4 | N | C2 | H11 | 142.7° | 29.9° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C5 | C4 | N4 | N3 | 180.0° | 180.0° |
| C5 | C4 | N4 | C8 | 0.1° | 0.0° |
| C4 | C5 | C6 | C7 | 180.0° | 180.0° |
| C4 | C5 | C6 | N1 | 0.1° | 0.0° |
| N4 | C4 | C5 | C6 | 0.2° | 0.0° |
| C4 | N4 | N3 | C8 | 179.9° | 180.0° |
| C4 | N4 | N3 | C9 | 179.4° | 179.9° |
| C4 | N4 | C8 | N1 | 0.3° | 0.0° |
| C4 | N4 | C8 | N2 | 179.2° | 179.9° |
| N4 | C4 | C5 | H1 | 179.8° | 180.0° |
| C5 | C6 | C7 | N1 | 179.9° | 180.0° |
| C5 | C6 | N1 | C8 | 0.5° | 0.0° |
| C5 | C6 | C7 | H2 | 179.8° | 90.0° |
| C5 | C6 | C7 | H3 | 59.8° | 150.0° |
| C5 | C6 | C7 | H4 | 60.2° | 30.0° |
| N4 | N3 | C9 | N2 | 0.2° | 0.0° |
| N3 | N4 | C8 | N1 | 179.6° | 180.0° |
| N3 | N4 | C8 | N2 | 0.7° | 0.0° |
| N4 | N3 | C9 | H15 | 179.8° | 180.0° |
| C9 | N3 | N4 | C8 | 0.5° | 0.0° |
| N3 | C9 | N2 | H15 | 180.0° | 180.0° |
| N3 | C9 | N2 | C8 | 0.2° | 0.0° |
| N4 | C8 | N1 | C6 | 0.6° | 0.0° |
| N4 | C8 | N2 | C9 | 0.5° | 0.0° |
| N4 | C8 | N1 | N2 | 178.7° | 180.0° |
| C7 | C6 | N1 | C8 | 179.7° | 180.0° |
| C7 | C6 | C5 | H1 | 0.0° | 0.0° |
| C6 | C7 | H2 | H3 | 120.0° | 120.0° |
| C6 | C7 | H2 | H4 | 120.0° | 120.0° |
| C6 | C7 | H3 | H4 | 120.0° | 120.0° |
| C6 | N1 | C8 | N2 | 179.3° | 179.9° |
| N1 | C6 | C5 | H1 | 179.9° | 180.0° |
| N1 | C6 | C7 | H2 | 0.0° | 90.0° |
| N1 | C6 | C7 | H3 | 120.0° | 30.0° |
| N1 | C6 | C7 | H4 | 120.0° | 150.0° |
| C9 | N2 | C8 | N1 | 179.4° | 180.0° |
| C8 | N2 | C9 | H15 | 179.8° | 180.0° |
| H2 | C7 | H3 | H4 | 120.0° | 119.9° |
| H5 | C | H6 | H7 | 119.9° | 120.0° |
| H5 | C | C1 | H8 | 60.4° | 180.0° |
| H5 | C | C1 | H9 | 60.4° | 60.0° |
| H6 | C | C1 | H8 | 59.6° | 60.0° |
| H6 | C | C1 | H9 | 179.6° | 180.0° |
| H7 | C | C1 | H8 | 179.6° | 60.0° |
| H7 | C | C1 | H9 | 59.6° | 60.0° |
| H10 | C2 | C3 | H12 | 58.9° | 180.0° |
| H10 | C2 | C3 | H13 | 61.1° | 59.9° |
| H10 | C2 | C3 | H14 | 178.9° | 60.1° |
| H11 | C2 | C3 | H12 | 58.9° | 60.0° |
| H11 | C2 | C3 | H13 | 178.9° | 180.0° |
| H11 | C2 | C3 | H14 | 61.1° | 60.0° |
| H12 | C3 | H13 | H14 | 120.0° | 120.0° |
