TKG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | sing | 1.47Å | 1.52Å | |
| C5 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C5 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| C4 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| N3 | C8 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C3 | doub | 1.33Å | 1.34Å | Aromatic |
| C8 | C3 | sing | 1.42Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.48Å | 1.48Å | |
| C3 | N1 | sing | 1.34Å | 1.38Å | |
| O2 | C9 | doub | 1.22Å | 1.23Å | |
| C9 | N4 | sing | 1.35Å | 1.37Å | |
| N1 | C2 | doub | 1.31Å | 1.31Å | |
| N4 | C2 | sing | 1.36Å | 1.36Å | |
| C2 | N | sing | 1.38Å | 1.37Å | |
| O | C1 | doub | 1.21Å | 1.23Å | |
| N | C1 | sing | 1.35Å | 1.37Å | |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| N4 | H9 | sing | 0.97Å | 1.00Å | |
| C6 | C7 | sing | 1.51Å | 1.43Å | |
| C6 | O1 | doub | 1.21Å | 174.12Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 121.5° | 119.8° |
| C6 | C5 | N3 | 115.7° | 119.9° |
| C5 | C6 | C7 | 119.2° | 120.0° |
| C5 | C6 | O1 | 110.1° | 120.0° |
| C4 | C5 | N3 | 122.5° | 120.3° |
| C5 | C4 | N2 | 122.1° | 120.5° |
| C5 | C4 | H1 | 119.0° | 119.7° |
| C5 | N3 | C8 | 117.2° | 119.6° |
| C4 | N2 | C3 | 115.0° | 119.7° |
| N2 | C4 | H1 | 118.9° | 119.7° |
| N3 | C8 | C3 | 119.0° | 120.3° |
| N3 | C8 | C9 | 122.8° | 121.7° |
| N2 | C3 | C8 | 124.0° | 119.6° |
| N2 | C3 | N1 | 113.0° | 121.3° |
| C3 | C8 | C9 | 118.2° | 118.0° |
| C8 | C3 | N1 | 122.9° | 119.1° |
| C8 | C9 | O2 | 125.1° | 121.3° |
| C8 | C9 | N4 | 113.7° | 117.4° |
| C3 | N1 | C2 | 116.9° | 121.8° |
| O2 | C9 | N4 | 121.2° | 121.3° |
| C9 | N4 | C2 | 124.3° | 120.4° |
| C9 | N4 | H9 | 117.8° | 119.8° |
| N1 | C2 | N4 | 123.9° | 123.2° |
| N1 | C2 | N | 117.6° | 118.4° |
| N4 | C2 | N | 118.5° | 118.4° |
| C2 | N4 | H9 | 117.9° | 119.8° |
| C2 | N | C1 | 127.4° | 120.0° |
| C2 | N | H2 | 116.3° | 120.0° |
| O | C1 | N | 121.9° | 120.0° |
| O | C1 | C | 122.3° | 120.0° |
| N | C1 | C | 115.8° | 120.0° |
| C1 | N | H2 | 116.3° | 120.0° |
| C1 | C | H3 | 109.5° | 109.4° |
| C1 | C | H4 | 109.5° | 109.4° |
| C1 | C | H5 | 109.5° | 109.5° |
| C7 | C6 | O1 | 95.6° | 120.0° |
| C6 | C7 | H6 | 109.5° | 109.5° |
| C6 | C7 | H7 | 109.4° | 109.5° |
| C6 | C7 | H8 | 109.4° | 109.5° |
| H3 | C | H4 | 109.5° | 109.4° |
| H3 | C | H5 | 109.5° | 109.5° |
| H4 | C | H5 | 109.5° | 109.5° |
| H6 | C7 | H7 | 109.5° | 109.4° |
| H6 | C7 | H8 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | N3 | 174.4° | 179.9° |
| C6 | C5 | C4 | N2 | 171.0° | 180.0° |
| C6 | C5 | N3 | C8 | 171.0° | 180.0° |
| C6 | C5 | C4 | H1 | 9.0° | 0.1° |
| C5 | C6 | C7 | O1 | 116.8° | 179.9° |
| C5 | C6 | C7 | H6 | 116.8° | 60.0° |
| C5 | C6 | C7 | H7 | 123.2° | 180.0° |
| C5 | C6 | C7 | H8 | 3.2° | 60.0° |
| C5 | C4 | N2 | H1 | 180.0° | 179.9° |
| C4 | C5 | N3 | C8 | 3.7° | 0.1° |
| C5 | C4 | N2 | C3 | 0.3° | 0.0° |
| C4 | C5 | C6 | C7 | 6.2° | 0.0° |
| C4 | C5 | C6 | O1 | 102.8° | 179.9° |
| N3 | C5 | C4 | N2 | 3.4° | 0.1° |
| C5 | N3 | C8 | C3 | 0.6° | 0.1° |
| C5 | N3 | C8 | C9 | 179.8° | 179.7° |
| N3 | C5 | C4 | H1 | 176.6° | 180.0° |
| N3 | C5 | C6 | C7 | 179.1° | 179.9° |
| N3 | C5 | C6 | O1 | 72.0° | 0.0° |
| C4 | N2 | C3 | C8 | 3.4° | 0.0° |
| C4 | N2 | C3 | N1 | 177.4° | 180.0° |
| N3 | C8 | C3 | N2 | 3.1° | 0.0° |
| N3 | C8 | C3 | C9 | 179.6° | 179.7° |
| N3 | C8 | C3 | N1 | 177.8° | 180.0° |
| N3 | C8 | C9 | O2 | 1.2° | 0.3° |
| N3 | C8 | C9 | N4 | 179.5° | 180.0° |
| N2 | C3 | C8 | N1 | 179.1° | 180.0° |
| N2 | C3 | C8 | C9 | 176.5° | 179.7° |
| N2 | C3 | N1 | C2 | 176.6° | 180.0° |
| C3 | N2 | C4 | H1 | 179.7° | 180.0° |
| C3 | C8 | C9 | O2 | 178.4° | 180.0° |
| C3 | C8 | C9 | N4 | 0.9° | 0.3° |
| C8 | C3 | N1 | C2 | 2.6° | 0.0° |
| C9 | C8 | C3 | N1 | 2.6° | 0.3° |
| C8 | C9 | O2 | N4 | 179.2° | 179.7° |
| C8 | C9 | N4 | C2 | 0.6° | 0.1° |
| C8 | C9 | N4 | H9 | 179.4° | 180.0° |
| C3 | N1 | C2 | N4 | 1.0° | 0.3° |
| C3 | N1 | C2 | N | 179.2° | 180.0° |
| O2 | C9 | N4 | C2 | 179.9° | 179.7° |
| O2 | C9 | N4 | H9 | 0.1° | 0.3° |
| C9 | N4 | C2 | N1 | 0.6° | 0.2° |
| C9 | N4 | C2 | H9 | 180.0° | 179.9° |
| C9 | N4 | C2 | N | 177.6° | 180.0° |
| N1 | C2 | N4 | N | 178.1° | 179.7° |
| N1 | C2 | N | C1 | 169.7° | 0.0° |
| N1 | C2 | N4 | H9 | 179.4° | 179.7° |
| N1 | C2 | N | H2 | 10.3° | 179.9° |
| N4 | C2 | N | C1 | 8.6° | 179.8° |
| N4 | C2 | N | H2 | 171.4° | 0.3° |
| C2 | N | C1 | O | 5.6° | 0.3° |
| C2 | N | C1 | H2 | 180.0° | 179.9° |
| C2 | N | C1 | C | 177.6° | 180.0° |
| N | C2 | N4 | H9 | 2.4° | 0.0° |
| O | C1 | N | C | 176.9° | 179.8° |
| O | C1 | N | H2 | 174.4° | 179.8° |
| O | C1 | C | H3 | 0.0° | 119.7° |
| O | C1 | C | H4 | 120.0° | 0.2° |
| O | C1 | C | H5 | 120.0° | 120.2° |
| N | C1 | C | H3 | 176.9° | 60.1° |
| N | C1 | C | H4 | 56.9° | 179.9° |
| N | C1 | C | H5 | 63.1° | 60.0° |
| C | C1 | N | H2 | 2.5° | 0.0° |
| C1 | C | H3 | H4 | 120.0° | 119.9° |
| C1 | C | H3 | H5 | 120.0° | 120.1° |
| C1 | C | H4 | H5 | 120.0° | 120.0° |
| C6 | C7 | H6 | H7 | 120.0° | 120.0° |
| C6 | C7 | H6 | H8 | 120.0° | 120.0° |
| C6 | C7 | H7 | H8 | 119.9° | 120.0° |
| O1 | C6 | C7 | H6 | 0.0° | 120.0° |
| O1 | C6 | C7 | H7 | 120.0° | 0.1° |
| O1 | C6 | C7 | H8 | 120.0° | 119.9° |
| H3 | C | H4 | H5 | 120.0° | 120.1° |
| H6 | C7 | H7 | H8 | 120.0° | 120.0° |
