KYD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C2 | N3 | doub | 1.30Å | 1.33Å | Aromatic |
| C2 | C8 | sing | 1.41Å | 1.42Å | Aromatic |
| N3 | N4 | sing | 1.40Å | 1.35Å | Aromatic |
| N4 | C6 | sing | 1.34Å | 1.34Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.49Å | |
| C6 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.47Å | 1.47Å | |
| C9 | O10 | sing | 1.35Å | 1.26Å | |
| C9 | O11 | doub | 1.22Å | 1.24Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C7 | H73C | sing | 1.09Å | 1.10Å | |
| O10 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N3 | 120.3° | 126.0° |
| C1 | C2 | C8 | 129.2° | 126.0° |
| C2 | C1 | H11C | 109.5° | 109.5° |
| C2 | C1 | H12C | 109.5° | 109.5° |
| C2 | C1 | H13C | 109.5° | 109.4° |
| N3 | C2 | C8 | 110.4° | 108.0° |
| C2 | N3 | N4 | 106.1° | 108.9° |
| C2 | C8 | C6 | 104.4° | 107.2° |
| C2 | C8 | C9 | 127.7° | 126.4° |
| N3 | N4 | C6 | 112.0° | 108.5° |
| N3 | N4 | H4 | 124.0° | 125.7° |
| N4 | C6 | C7 | 121.1° | 126.3° |
| N4 | C6 | C8 | 107.1° | 107.4° |
| C6 | N4 | H4 | 124.0° | 125.8° |
| C7 | C6 | C8 | 131.7° | 126.3° |
| C6 | C7 | H71C | 109.5° | 109.5° |
| C6 | C7 | H72C | 109.5° | 109.5° |
| C6 | C7 | H73C | 109.5° | 109.4° |
| C6 | C8 | C9 | 127.9° | 126.4° |
| C8 | C9 | O10 | 118.9° | 120.0° |
| C8 | C9 | O11 | 117.1° | 120.0° |
| O10 | C9 | O11 | 124.0° | 120.0° |
| C9 | O10 | H10 | 109.5° | 117.0° |
| H11C | C1 | H12C | 109.4° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.4° |
| H71C | C7 | H72C | 109.5° | 109.5° |
| H71C | C7 | H73C | 109.5° | 109.5° |
| H72C | C7 | H73C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N3 | C8 | 179.6° | 179.7° |
| C1 | C2 | N3 | N4 | 179.9° | 180.0° |
| C1 | C2 | C8 | C6 | 179.7° | 179.9° |
| C1 | C2 | C8 | C9 | 0.4° | 0.0° |
| C2 | C1 | H11C | H12C | 120.0° | 120.0° |
| C2 | C1 | H11C | H13C | 120.0° | 120.0° |
| C2 | C1 | H12C | H13C | 120.0° | 119.9° |
| C2 | N3 | N4 | C6 | 0.3° | 0.1° |
| N3 | C2 | C8 | C6 | 0.1° | 0.4° |
| N3 | C2 | C8 | C9 | 180.0° | 179.8° |
| N3 | C2 | C1 | H11C | 0.0° | 90.0° |
| N3 | C2 | C1 | H12C | 120.0° | 149.9° |
| N3 | C2 | C1 | H13C | 120.0° | 30.0° |
| C2 | N3 | N4 | H4 | 179.7° | 180.0° |
| C8 | C2 | N3 | N4 | 0.2° | 0.3° |
| C2 | C8 | C6 | N4 | 0.1° | 0.3° |
| C2 | C8 | C6 | C7 | 179.9° | 179.9° |
| C2 | C8 | C6 | C9 | 179.9° | 179.9° |
| C2 | C8 | C9 | O10 | 14.1° | 89.9° |
| C2 | C8 | C9 | O11 | 166.1° | 90.1° |
| C8 | C2 | C1 | H11C | 179.5° | 90.3° |
| C8 | C2 | C1 | H12C | 59.5° | 29.8° |
| C8 | C2 | C1 | H13C | 60.5° | 149.7° |
| N3 | N4 | C6 | H4 | 180.0° | 179.9° |
| N3 | N4 | C6 | C7 | 179.9° | 179.9° |
| N3 | N4 | C6 | C8 | 0.2° | 0.2° |
| N4 | C6 | C7 | C8 | 179.8° | 179.7° |
| N4 | C6 | C8 | C9 | 179.9° | 179.8° |
| N4 | C6 | C7 | H71C | 89.9° | 90.0° |
| N4 | C6 | C7 | H72C | 150.1° | 150.0° |
| N4 | C6 | C7 | H73C | 30.1° | 30.0° |
| C7 | C6 | C8 | C9 | 0.0° | 0.0° |
| C7 | C6 | N4 | H4 | 0.1° | 0.0° |
| C6 | C7 | H71C | H72C | 120.0° | 120.0° |
| C6 | C7 | H71C | H73C | 120.0° | 120.0° |
| C6 | C7 | H72C | H73C | 120.0° | 120.0° |
| C6 | C8 | C9 | O10 | 165.8° | 90.2° |
| C6 | C8 | C9 | O11 | 14.0° | 89.8° |
| C8 | C6 | N4 | H4 | 179.8° | 179.8° |
| C8 | C6 | C7 | H71C | 89.9° | 89.7° |
| C8 | C6 | C7 | H72C | 30.1° | 30.3° |
| C8 | C6 | C7 | H73C | 150.1° | 150.2° |
| C8 | C9 | O10 | O11 | 179.8° | 180.0° |
| C8 | C9 | O10 | H10 | 179.8° | 180.0° |
| O11 | C9 | O10 | H10 | 0.0° | 0.0° |
| H11C | C1 | H12C | H13C | 120.0° | 120.1° |
| H71C | C7 | H72C | H73C | 120.0° | 120.0° |
