K1D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.54Å | 1.56Å | |
| C | C2 | sing | 1.54Å | 1.57Å | |
| C1 | N | sing | 1.48Å | 1.48Å | |
| C2 | N | sing | 1.48Å | 1.52Å | |
| N | C3 | sing | 1.38Å | 1.38Å | |
| C3 | C7 | doub | 1.41Å | 1.42Å | Aromatic |
| C3 | N1 | sing | 1.33Å | 1.36Å | Aromatic |
| N4 | C7 | sing | 1.35Å | 1.38Å | Aromatic |
| N4 | C6 | doub | 1.30Å | 1.38Å | Aromatic |
| C7 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| N1 | C4 | doub | 1.32Å | 1.37Å | Aromatic |
| C6 | N3 | sing | 1.36Å | 1.32Å | Aromatic |
| C5 | N3 | sing | 1.37Å | 1.42Å | Aromatic |
| C5 | N2 | doub | 1.33Å | 1.37Å | Aromatic |
| C4 | N2 | sing | 1.32Å | 1.35Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C | C2 | 90.5° | 86.3° |
| C | C1 | N | 86.2° | 86.2° |
| C1 | C | H4 | 114.0° | 113.8° |
| C1 | C | H5 | 114.0° | 113.7° |
| C | C1 | H6 | 114.9° | 113.7° |
| C | C1 | H7 | 115.0° | 113.8° |
| C | C2 | N | 84.5° | 86.2° |
| C2 | C | H4 | 114.0° | 113.7° |
| C2 | C | H5 | 114.0° | 113.7° |
| C | C2 | H8 | 115.3° | 113.8° |
| C | C2 | H9 | 115.3° | 113.8° |
| C1 | N | C2 | 95.5° | 90.8° |
| C1 | N | C3 | 132.4° | 111.0° |
| N | C1 | H6 | 114.9° | 113.7° |
| N | C1 | H7 | 114.9° | 113.8° |
| C2 | N | C3 | 126.1° | 111.0° |
| N | C2 | H8 | 115.3° | 113.8° |
| N | C2 | H9 | 115.3° | 113.7° |
| N | C3 | C7 | 119.2° | 120.8° |
| N | C3 | N1 | 120.3° | 120.8° |
| C7 | C3 | N1 | 120.3° | 118.4° |
| C3 | C7 | N4 | 136.6° | 134.7° |
| C3 | C7 | C5 | 118.7° | 118.2° |
| C3 | N1 | C4 | 116.2° | 121.2° |
| C7 | N4 | C6 | 108.5° | 109.4° |
| N4 | C7 | C5 | 104.6° | 107.2° |
| N4 | C6 | N3 | 112.4° | 110.0° |
| N4 | C6 | H3 | 123.8° | 125.0° |
| C7 | C5 | N3 | 109.5° | 106.0° |
| C7 | C5 | N2 | 121.3° | 119.1° |
| N1 | C4 | N2 | 128.6° | 122.4° |
| N1 | C4 | H2 | 115.7° | 118.8° |
| C6 | N3 | C5 | 104.9° | 107.4° |
| C6 | N3 | H1 | 127.6° | 126.3° |
| N3 | C6 | H3 | 123.8° | 125.0° |
| N3 | C5 | N2 | 129.1° | 134.9° |
| C5 | N3 | H1 | 127.5° | 126.3° |
| C5 | N2 | C4 | 114.8° | 120.7° |
| N2 | C4 | H2 | 115.7° | 118.8° |
| H4 | C | H5 | 109.5° | 113.0° |
| H6 | C1 | H7 | 109.5° | 113.0° |
| H8 | C2 | H9 | 109.5° | 113.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C | C2 | H4 | 116.7° | 114.4° |
| C1 | C | C2 | H5 | 116.6° | 114.3° |
| C | C1 | N | H6 | 115.8° | 114.3° |
| C | C1 | N | H7 | 115.8° | 114.4° |
| C1 | C | C2 | N | 13.4° | 23.7° |
| C | C1 | N | C3 | 167.1° | 137.6° |
| C1 | C | H4 | H5 | 129.0° | 131.7° |
| C | C1 | H6 | H7 | 131.2° | 131.7° |
| C1 | C | C2 | H8 | 102.1° | 138.0° |
| C1 | C | C2 | H9 | 128.8° | 90.6° |
| C | C2 | N | H8 | 115.4° | 114.3° |
| C | C2 | N | H9 | 115.5° | 114.3° |
| C | C2 | N | C3 | 169.5° | 137.6° |
| C2 | C | H4 | H5 | 129.0° | 131.6° |
| C2 | C | C1 | H6 | 129.4° | 90.6° |
| C2 | C | C1 | H7 | 102.1° | 138.1° |
| C | C2 | H8 | H9 | 132.0° | 131.8° |
| C1 | N | C2 | C3 | 155.4° | 112.9° |
| C1 | N | C3 | C7 | 19.1° | 179.9° |
| C1 | N | C3 | N1 | 166.2° | 0.0° |
| N | C1 | C | H4 | 130.3° | 138.1° |
| N | C1 | C | H5 | 103.0° | 90.6° |
| N | C1 | H6 | H7 | 131.1° | 131.7° |
| C1 | N | C2 | H8 | 101.3° | 139.0° |
| C1 | N | C2 | H9 | 129.6° | 89.6° |
| C2 | N | C3 | C7 | 165.0° | 80.7° |
| C2 | N | C3 | N1 | 20.3° | 99.4° |
| N | C2 | C | H4 | 130.0° | 138.1° |
| N | C2 | C | H5 | 103.3° | 90.6° |
| C2 | N | C1 | H6 | 130.0° | 89.6° |
| C2 | N | C1 | H7 | 101.6° | 139.0° |
| N | C2 | H8 | H9 | 132.0° | 131.7° |
| N | C3 | C7 | N1 | 174.7° | 180.0° |
| N | C3 | C7 | N4 | 10.5° | 0.0° |
| N | C3 | C7 | C5 | 173.0° | 180.0° |
| N | C3 | N1 | C4 | 174.3° | 180.0° |
| C3 | N | C1 | H6 | 77.1° | 23.3° |
| C3 | N | C1 | H7 | 51.3° | 108.1° |
| C3 | N | C2 | H8 | 54.1° | 108.1° |
| C3 | N | C2 | H9 | 75.1° | 23.3° |
| C3 | C7 | N4 | C5 | 176.9° | 179.9° |
| C3 | C7 | N4 | C6 | 177.6° | 180.0° |
| C7 | C3 | N1 | C4 | 0.4° | 0.0° |
| C3 | C7 | C5 | N3 | 178.2° | 180.0° |
| C3 | C7 | C5 | N2 | 1.4° | 0.0° |
| N1 | C3 | C7 | N4 | 174.8° | 180.0° |
| N1 | C3 | C7 | C5 | 1.7° | 0.1° |
| C3 | N1 | C4 | N2 | 1.5° | 0.0° |
| C3 | N1 | C4 | H2 | 178.5° | 180.0° |
| C7 | N4 | C6 | N3 | 0.5° | 0.1° |
| N4 | C7 | C5 | N3 | 0.6° | 0.0° |
| N4 | C7 | C5 | N2 | 176.1° | 180.0° |
| C7 | N4 | C6 | H3 | 179.5° | 180.0° |
| C6 | N4 | C7 | C5 | 0.7° | 0.0° |
| N4 | C6 | N3 | H3 | 180.0° | 179.9° |
| N4 | C6 | N3 | C5 | 0.1° | 0.0° |
| N4 | C6 | N3 | H1 | 179.9° | 180.0° |
| C7 | C5 | N3 | C6 | 0.3° | 0.0° |
| C7 | C5 | N3 | N2 | 176.4° | 180.0° |
| C7 | C5 | N2 | C4 | 0.2° | 0.0° |
| C7 | C5 | N3 | H1 | 179.6° | 180.0° |
| N1 | C4 | N2 | C5 | 1.8° | 0.0° |
| N1 | C4 | N2 | H2 | 180.0° | 180.0° |
| C6 | N3 | C5 | H1 | 180.0° | 179.9° |
| C6 | N3 | C5 | N2 | 176.1° | 180.0° |
| N3 | C5 | N2 | C4 | 175.9° | 180.0° |
| C5 | N3 | C6 | H3 | 179.9° | 180.0° |
| N2 | C5 | N3 | H1 | 3.9° | 0.0° |
| C5 | N2 | C4 | H2 | 178.2° | 180.0° |
| H1 | N3 | C6 | H3 | 0.1° | 0.1° |
| H4 | C | C1 | H6 | 113.9° | 23.8° |
| H4 | C | C1 | H7 | 14.5° | 107.5° |
| H4 | C | C2 | H8 | 14.6° | 107.6° |
| H4 | C | C2 | H9 | 114.5° | 23.8° |
| H5 | C | C1 | H6 | 12.7° | 155.1° |
| H5 | C | C1 | H7 | 141.2° | 23.8° |
| H5 | C | C2 | H8 | 141.3° | 23.7° |
| H5 | C | C2 | H9 | 12.1° | 155.1° |
