TKM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | N | doub | 1.31Å | 1.33Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| N | N1 | sing | 1.28Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C1 | N1 | sing | 1.37Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.47Å | 1.46Å | |
| N1 | C4 | sing | 1.47Å | 1.48Å | |
| C6 | O2 | sing | 1.43Å | 1.43Å | |
| C | O | doub | 1.22Å | 1.31Å | |
| C | O1 | sing | 1.35Å | 1.24Å | |
| C4 | C8 | sing | 1.53Å | 1.53Å | |
| O2 | C7 | sing | 1.43Å | 1.42Å | |
| C8 | C7 | sing | 1.53Å | 1.51Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| O1 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | N | 113.1° | 107.9° |
| C3 | C2 | C1 | 105.2° | 105.4° |
| C3 | C2 | H10 | 127.4° | 127.3° |
| C2 | C3 | H11 | 123.5° | 126.1° |
| C3 | N | N1 | 103.9° | 111.0° |
| N | C3 | H11 | 123.4° | 126.1° |
| C2 | C1 | N1 | 106.0° | 106.2° |
| C2 | C1 | C | 127.1° | 126.9° |
| C1 | C2 | H10 | 127.4° | 127.4° |
| N | N1 | C1 | 111.8° | 109.6° |
| N | N1 | C4 | 116.6° | 125.2° |
| C6 | C5 | C4 | 109.8° | 109.2° |
| C5 | C6 | O2 | 111.6° | 109.4° |
| C6 | C5 | H2 | 109.4° | 109.5° |
| C6 | C5 | H3 | 109.4° | 109.5° |
| C5 | C6 | H4 | 108.9° | 109.4° |
| C5 | C6 | H5 | 108.9° | 109.5° |
| C5 | C4 | N1 | 110.4° | 109.5° |
| C5 | C4 | C8 | 110.4° | 109.0° |
| C5 | C4 | H1 | 108.3° | 109.6° |
| C4 | C5 | H2 | 109.4° | 109.5° |
| C4 | C5 | H3 | 109.4° | 109.5° |
| N1 | C1 | C | 126.9° | 126.9° |
| C1 | N1 | C4 | 131.6° | 125.2° |
| C1 | C | O | 111.9° | 120.0° |
| C1 | C | O1 | 123.5° | 120.0° |
| N1 | C4 | C8 | 110.4° | 109.5° |
| N1 | C4 | H1 | 108.9° | 109.5° |
| C6 | O2 | C7 | 110.6° | 114.1° |
| O2 | C6 | H4 | 109.0° | 109.5° |
| O2 | C6 | H5 | 108.9° | 109.5° |
| O | C | O1 | 124.5° | 120.0° |
| C | O1 | H12 | 109.5° | 117.0° |
| C4 | C8 | C7 | 109.3° | 109.2° |
| C8 | C4 | H1 | 108.3° | 109.6° |
| C4 | C8 | H8 | 109.5° | 109.5° |
| C4 | C8 | H9 | 109.5° | 109.5° |
| O2 | C7 | C8 | 111.4° | 109.4° |
| O2 | C7 | H6 | 109.0° | 109.5° |
| O2 | C7 | H7 | 109.0° | 109.4° |
| C8 | C7 | H6 | 109.0° | 109.5° |
| C8 | C7 | H7 | 109.0° | 109.4° |
| C7 | C8 | H8 | 109.5° | 109.5° |
| C7 | C8 | H9 | 109.5° | 109.5° |
| H2 | C5 | H3 | 109.5° | 109.7° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | N | H11 | 180.0° | 180.0° |
| C3 | C2 | C1 | H10 | 180.0° | 179.9° |
| C2 | C3 | N | N1 | 0.1° | 0.2° |
| C3 | C2 | C1 | N1 | 0.8° | 0.2° |
| C3 | C2 | C1 | C | 176.9° | 179.9° |
| N | C3 | C2 | C1 | 0.5° | 0.0° |
| C3 | N | N1 | C1 | 0.6° | 0.3° |
| C3 | N | N1 | C4 | 178.4° | 180.0° |
| N | C3 | C2 | H10 | 179.5° | 179.9° |
| C2 | C1 | N1 | N | 0.9° | 0.3° |
| C2 | C1 | N1 | C | 177.7° | 180.0° |
| C2 | C1 | N1 | C4 | 177.9° | 180.0° |
| C2 | C1 | C | O | 148.5° | 0.1° |
| C2 | C1 | C | O1 | 29.8° | 180.0° |
| C1 | C2 | C3 | H11 | 179.5° | 180.0° |
| N | N1 | C4 | C5 | 73.1° | 59.5° |
| N | N1 | C1 | C4 | 178.8° | 179.7° |
| N | N1 | C1 | C | 176.8° | 179.8° |
| N | N1 | C4 | C8 | 49.3° | 60.0° |
| N | N1 | C4 | H1 | 168.1° | 179.8° |
| N1 | N | C3 | H11 | 179.9° | 179.8° |
| C6 | C5 | C4 | H2 | 120.1° | 119.9° |
| C6 | C5 | C4 | H3 | 120.0° | 119.9° |
| C6 | C5 | C4 | N1 | 174.3° | 176.8° |
| C5 | C6 | O2 | H4 | 120.3° | 119.9° |
| C5 | C6 | O2 | H5 | 120.3° | 120.0° |
| C6 | C5 | C4 | C8 | 52.0° | 57.0° |
| C5 | C6 | O2 | C7 | 61.6° | 61.1° |
| C6 | C5 | C4 | H1 | 66.5° | 63.0° |
| C6 | C5 | H2 | H3 | 119.8° | 120.2° |
| C5 | C6 | H4 | H5 | 119.0° | 120.0° |
| C5 | C4 | N1 | C1 | 105.7° | 120.2° |
| C5 | C4 | N1 | C8 | 122.4° | 119.5° |
| C5 | C4 | N1 | H1 | 118.8° | 120.3° |
| C4 | C5 | C6 | O2 | 56.3° | 57.6° |
| C5 | C4 | C8 | H1 | 118.5° | 120.0° |
| C5 | C4 | C8 | C7 | 52.6° | 57.0° |
| C4 | C5 | H2 | H3 | 119.8° | 120.2° |
| C4 | C5 | C6 | H4 | 64.1° | 62.3° |
| C4 | C5 | C6 | H5 | 176.6° | 177.6° |
| C5 | C4 | C8 | H8 | 67.3° | 62.9° |
| C5 | C4 | C8 | H9 | 172.6° | 176.9° |
| N1 | C1 | C | O | 34.3° | 180.0° |
| N1 | C1 | C | O1 | 147.4° | 0.0° |
| C1 | N1 | C4 | C8 | 131.9° | 120.3° |
| C1 | N1 | C4 | H1 | 13.1° | 0.1° |
| N1 | C1 | C2 | H10 | 179.2° | 180.0° |
| C | C1 | N1 | C4 | 4.3° | 0.1° |
| C1 | C | O | O1 | 178.3° | 179.9° |
| C | C1 | C2 | H10 | 3.1° | 0.0° |
| C1 | C | O1 | H12 | 178.1° | 180.0° |
| N1 | C4 | C8 | H1 | 119.2° | 120.2° |
| N1 | C4 | C8 | C7 | 175.0° | 176.8° |
| N1 | C4 | C5 | H2 | 54.3° | 63.3° |
| N1 | C4 | C5 | H3 | 65.6° | 56.9° |
| N1 | C4 | C8 | H8 | 55.0° | 56.9° |
| N1 | C4 | C8 | H9 | 65.0° | 63.3° |
| C6 | O2 | C7 | C8 | 62.6° | 61.1° |
| O2 | C6 | C5 | H2 | 63.8° | 177.5° |
| O2 | C6 | C5 | H3 | 176.3° | 62.3° |
| O2 | C6 | H4 | H5 | 119.0° | 120.1° |
| C6 | O2 | C7 | H6 | 57.7° | 178.9° |
| C6 | O2 | C7 | H7 | 177.1° | 58.8° |
| O | C | O1 | H12 | 0.0° | 0.1° |
| C4 | C8 | C7 | O2 | 58.0° | 57.6° |
| C4 | C8 | C7 | H8 | 120.0° | 119.9° |
| C4 | C8 | C7 | H9 | 120.0° | 119.9° |
| C8 | C4 | C5 | H2 | 68.1° | 176.8° |
| C8 | C4 | C5 | H3 | 172.0° | 62.9° |
| C4 | C8 | C7 | H6 | 62.3° | 177.6° |
| C4 | C8 | C7 | H7 | 178.3° | 62.4° |
| C4 | C8 | H8 | H9 | 120.1° | 120.2° |
| O2 | C7 | C8 | H6 | 120.3° | 120.1° |
| O2 | C7 | C8 | H7 | 120.3° | 119.9° |
| C7 | O2 | C6 | H4 | 58.7° | 58.8° |
| C7 | O2 | C6 | H5 | 178.1° | 178.9° |
| O2 | C7 | H6 | H7 | 119.1° | 120.0° |
| O2 | C7 | C8 | H8 | 62.0° | 62.4° |
| O2 | C7 | C8 | H9 | 178.0° | 177.5° |
| C7 | C8 | C4 | H1 | 65.8° | 63.0° |
| C8 | C7 | H6 | H7 | 119.1° | 120.0° |
| C7 | C8 | H8 | H9 | 120.1° | 120.1° |
| H1 | C4 | C5 | H2 | 173.4° | 56.9° |
| H1 | C4 | C5 | H3 | 53.5° | 177.2° |
| H1 | C4 | C8 | H8 | 174.2° | 177.1° |
| H1 | C4 | C8 | H9 | 54.2° | 56.9° |
| H2 | C5 | C6 | H4 | 175.9° | 57.5° |
| H2 | C5 | C6 | H5 | 56.5° | 62.5° |
| H3 | C5 | C6 | H4 | 56.0° | 177.8° |
| H3 | C5 | C6 | H5 | 63.4° | 57.7° |
| H6 | C7 | C8 | H8 | 177.7° | 57.7° |
| H6 | C7 | C8 | H9 | 57.7° | 62.5° |
| H7 | C7 | C8 | H8 | 58.3° | 177.7° |
| H7 | C7 | C8 | H9 | 61.7° | 57.6° |
| H10 | C2 | C3 | H11 | 0.5° | 0.1° |
