KDY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.47Å | |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.37Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C3 | C2 | sing | 1.51Å | 1.52Å | |
| C3 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | C10 | sing | 1.41Å | 1.42Å | Aromatic |
| C7 | N2 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.46Å | 1.43Å | Aromatic |
| N2 | C8 | sing | 1.37Å | 1.37Å | Aromatic |
| C9 | C8 | doub | 1.34Å | 1.36Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | H10 | sing | 1.01Å | 1.00Å | |
| N1 | H11 | sing | 1.01Å | 1.00Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 114.4° | 109.5° |
| N1 | C1 | H1 | 108.2° | 109.5° |
| N1 | C1 | H2 | 108.2° | 109.5° |
| C1 | N1 | H10 | 109.5° | 111.0° |
| C1 | N1 | H11 | 109.5° | 111.0° |
| C4 | C5 | C6 | 121.3° | 120.7° |
| C5 | C4 | C3 | 122.4° | 120.5° |
| C5 | C4 | H5 | 118.8° | 119.7° |
| C4 | C5 | H6 | 119.3° | 119.7° |
| C5 | C6 | C7 | 117.4° | 119.7° |
| C6 | C5 | H6 | 119.3° | 119.7° |
| C5 | C6 | H7 | 121.3° | 120.1° |
| C4 | C3 | C2 | 121.6° | 120.1° |
| C4 | C3 | C10 | 117.2° | 119.7° |
| C3 | C4 | H5 | 118.8° | 119.7° |
| C6 | C7 | C10 | 122.5° | 119.4° |
| C6 | C7 | N2 | 130.3° | 133.5° |
| C7 | C6 | H7 | 121.3° | 120.1° |
| C1 | C2 | C3 | 115.8° | 109.5° |
| C2 | C1 | H1 | 108.2° | 109.5° |
| C2 | C1 | H2 | 108.2° | 109.5° |
| C1 | C2 | H3 | 107.9° | 109.5° |
| C1 | C2 | H4 | 107.8° | 109.5° |
| C2 | C3 | C10 | 121.2° | 120.1° |
| C3 | C2 | H3 | 107.9° | 109.5° |
| C3 | C2 | H4 | 107.9° | 109.4° |
| C3 | C10 | C7 | 119.1° | 119.9° |
| C3 | C10 | C9 | 134.1° | 134.0° |
| C10 | C7 | N2 | 107.2° | 107.1° |
| C7 | C10 | C9 | 106.7° | 106.1° |
| C7 | N2 | C8 | 109.2° | 109.9° |
| C7 | N2 | H13 | 125.4° | 125.1° |
| C10 | C9 | C8 | 107.2° | 107.0° |
| C10 | C9 | H9 | 126.4° | 126.5° |
| N2 | C8 | C9 | 109.7° | 109.9° |
| N2 | C8 | H8 | 125.1° | 125.0° |
| C8 | N2 | H13 | 125.4° | 125.0° |
| C9 | C8 | H8 | 125.1° | 125.1° |
| C8 | C9 | H9 | 126.4° | 126.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H3 | C2 | H4 | 109.4° | 109.5° |
| H10 | N1 | H11 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | H1 | 120.7° | 120.0° |
| N1 | C1 | C2 | H2 | 120.7° | 120.1° |
| N1 | C1 | C2 | C3 | 76.1° | 180.0° |
| N1 | C1 | H1 | H2 | 117.8° | 120.0° |
| N1 | C1 | C2 | H3 | 163.0° | 60.0° |
| N1 | C1 | C2 | H4 | 44.9° | 60.1° |
| C1 | N1 | H10 | H11 | 120.0° | 124.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C4 | C3 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.0° | 0.4° |
| C5 | C4 | C3 | C2 | 179.5° | 180.0° |
| C5 | C4 | C3 | C10 | 0.5° | 0.0° |
| C4 | C5 | C6 | H7 | 179.9° | 180.0° |
| C6 | C5 | C4 | C3 | 0.4° | 0.0° |
| C5 | C6 | C7 | H7 | 180.0° | 179.6° |
| C5 | C6 | C7 | C10 | 0.2° | 0.7° |
| C5 | C6 | C7 | N2 | 180.0° | 180.0° |
| C6 | C5 | C4 | H5 | 179.5° | 180.0° |
| C4 | C3 | C2 | C1 | 45.9° | 95.0° |
| C4 | C3 | C2 | C10 | 178.9° | 180.0° |
| C4 | C3 | C10 | C7 | 0.3° | 0.3° |
| C4 | C3 | C10 | C9 | 179.5° | 180.0° |
| C4 | C3 | C2 | H3 | 166.8° | 145.0° |
| C4 | C3 | C2 | H4 | 75.1° | 25.0° |
| C3 | C4 | C5 | H6 | 179.6° | 180.0° |
| C6 | C7 | C10 | C3 | 0.1° | 0.7° |
| C6 | C7 | C10 | N2 | 179.9° | 179.4° |
| C6 | C7 | C10 | C9 | 179.9° | 179.5° |
| C6 | C7 | N2 | C8 | 179.9° | 179.2° |
| C7 | C6 | C5 | H6 | 179.9° | 179.6° |
| C6 | C7 | N2 | H13 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 121.0° | 120.1° |
| C1 | C2 | C3 | H4 | 120.9° | 120.0° |
| C1 | C2 | C3 | C10 | 133.0° | 85.0° |
| C2 | C1 | H1 | H2 | 117.7° | 119.9° |
| C1 | C2 | H3 | H4 | 117.1° | 120.0° |
| C2 | C1 | N1 | H10 | 180.0° | 56.0° |
| C2 | C1 | N1 | H11 | 60.0° | 180.0° |
| C2 | C3 | C10 | C7 | 179.2° | 179.7° |
| C2 | C3 | C10 | C9 | 0.6° | 0.0° |
| C3 | C2 | C1 | H1 | 44.6° | 60.0° |
| C3 | C2 | C1 | H2 | 163.2° | 59.9° |
| C3 | C2 | H3 | H4 | 117.1° | 119.9° |
| C2 | C3 | C4 | H5 | 0.5° | 0.0° |
| C3 | C10 | C7 | C9 | 179.8° | 179.8° |
| C3 | C10 | C7 | N2 | 180.0° | 179.9° |
| C3 | C10 | C9 | C8 | 179.9° | 180.0° |
| C10 | C3 | C2 | H3 | 12.1° | 35.0° |
| C10 | C3 | C2 | H4 | 106.0° | 155.0° |
| C10 | C3 | C4 | H5 | 179.4° | 180.0° |
| C3 | C10 | C9 | H9 | 0.1° | 0.0° |
| C10 | C7 | N2 | C8 | 0.0° | 0.1° |
| C7 | C10 | C9 | C8 | 0.3° | 0.3° |
| C10 | C7 | C6 | H7 | 179.8° | 179.7° |
| C7 | C10 | C9 | H9 | 179.7° | 179.7° |
| C10 | C7 | N2 | H13 | 180.0° | 179.4° |
| N2 | C7 | C10 | C9 | 0.2° | 0.1° |
| C7 | N2 | C8 | H13 | 180.0° | 179.3° |
| C7 | N2 | C8 | C9 | 0.2° | 0.3° |
| N2 | C7 | C6 | H7 | 0.0° | 0.4° |
| C7 | N2 | C8 | H8 | 179.8° | 180.0° |
| C10 | C9 | C8 | N2 | 0.3° | 0.3° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | H8 | 179.7° | 180.0° |
| N2 | C8 | C9 | H8 | 180.0° | 179.7° |
| N2 | C8 | C9 | H9 | 179.7° | 179.6° |
| C9 | C8 | N2 | H13 | 179.8° | 179.5° |
| H1 | C1 | C2 | H3 | 76.3° | 60.0° |
| H1 | C1 | C2 | H4 | 165.6° | 179.9° |
| H1 | C1 | N1 | H10 | 59.3° | 64.0° |
| H1 | C1 | N1 | H11 | 60.7° | 60.0° |
| H2 | C1 | C2 | H3 | 42.2° | 180.0° |
| H2 | C1 | C2 | H4 | 75.9° | 60.0° |
| H2 | C1 | N1 | H10 | 59.3° | 176.0° |
| H2 | C1 | N1 | H11 | 179.3° | 60.0° |
| H5 | C4 | C5 | H6 | 0.5° | 0.0° |
| H6 | C5 | C6 | H7 | 0.1° | 0.0° |
| H8 | C8 | C9 | H9 | 0.3° | 0.1° |
| H8 | C8 | N2 | H13 | 0.2° | 0.7° |
