VTH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C7 | trip | 1.14Å | 1.12Å | |
| C7 | C4 | sing | 1.43Å | 1.42Å | |
| C3 | C4 | doub | 1.40Å | 1.35Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| O2 | N | doub | 1.22Å | 1.15Å | |
| C2 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | N | sing | 1.48Å | 1.43Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| N | O1 | doub | 1.22Å | 1.15Å | |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | O | sing | 1.36Å | 1.33Å | |
| O | C | sing | 1.43Å | 1.39Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C7 | C4 | 171.6° | 180.0° |
| C7 | C4 | C3 | 114.7° | 120.1° |
| C7 | C4 | C5 | 127.2° | 120.1° |
| C4 | C3 | C2 | 122.3° | 119.9° |
| C3 | C4 | C5 | 118.0° | 119.8° |
| C4 | C3 | H2 | 118.9° | 120.0° |
| C3 | C2 | C1 | 118.9° | 120.0° |
| C2 | C3 | H2 | 118.9° | 120.1° |
| C3 | C2 | H3 | 120.5° | 120.0° |
| C4 | C5 | N | 120.9° | 120.1° |
| C4 | C5 | C6 | 122.1° | 119.9° |
| O2 | N | C5 | 119.4° | 120.0° |
| O2 | N | O1 | 123.2° | 120.0° |
| C2 | C1 | C6 | 121.2° | 120.2° |
| C2 | C1 | O | 115.3° | 119.9° |
| C1 | C2 | H3 | 120.5° | 120.0° |
| N | C5 | C6 | 117.0° | 120.1° |
| C5 | N | O1 | 117.4° | 120.0° |
| C5 | C6 | C1 | 117.5° | 120.1° |
| C5 | C6 | H1 | 121.3° | 119.9° |
| C6 | C1 | O | 123.5° | 119.9° |
| C1 | C6 | H1 | 121.2° | 119.9° |
| C1 | O | C | 122.0° | 117.0° |
| O | C | H4 | 109.5° | 109.5° |
| O | C | H5 | 109.4° | 109.4° |
| O | C | H6 | 109.5° | 109.5° |
| H4 | C | H5 | 109.5° | 109.5° |
| H4 | C | H6 | 109.4° | 109.5° |
| H5 | C | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C7 | C4 | C3 | 5.4° | 66.0° |
| N1 | C7 | C4 | C5 | 170.0° | 113.5° |
| C7 | C4 | C3 | C5 | 175.8° | 179.5° |
| C7 | C4 | C3 | C2 | 172.9° | 179.7° |
| C7 | C4 | C5 | N | 7.8° | 0.0° |
| C7 | C4 | C5 | C6 | 172.8° | 180.0° |
| C7 | C4 | C3 | H2 | 7.1° | 0.0° |
| C4 | C3 | C2 | H2 | 180.0° | 179.7° |
| C4 | C3 | C2 | C1 | 0.5° | 0.6° |
| C3 | C4 | C5 | N | 176.9° | 179.5° |
| C3 | C4 | C5 | C6 | 2.5° | 0.6° |
| C4 | C3 | C2 | H3 | 179.5° | 179.5° |
| C2 | C3 | C4 | C5 | 2.9° | 0.9° |
| C3 | C2 | C1 | H3 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 2.5° | 0.1° |
| C3 | C2 | C1 | O | 174.6° | 179.7° |
| C4 | C5 | N | O2 | 19.2° | 0.0° |
| C4 | C5 | N | C6 | 179.4° | 180.0° |
| C4 | C5 | N | O1 | 160.2° | 180.0° |
| C4 | C5 | C6 | C1 | 0.4° | 0.0° |
| C4 | C5 | C6 | H1 | 179.5° | 180.0° |
| C5 | C4 | C3 | H2 | 177.0° | 179.5° |
| O2 | N | C5 | O1 | 179.4° | 180.0° |
| O2 | N | C5 | C6 | 161.4° | 179.9° |
| C2 | C1 | C6 | C5 | 3.0° | 0.2° |
| C2 | C1 | C6 | O | 176.9° | 179.8° |
| C2 | C1 | O | C | 0.9° | 0.2° |
| C2 | C1 | C6 | H1 | 177.0° | 179.7° |
| C1 | C2 | C3 | H2 | 179.5° | 179.7° |
| N | C5 | C6 | C1 | 179.8° | 180.0° |
| N | C5 | C6 | H1 | 0.1° | 0.1° |
| C6 | C5 | N | O1 | 19.2° | 0.0° |
| C5 | C6 | C1 | H1 | 180.0° | 179.9° |
| C5 | C6 | C1 | O | 174.0° | 180.0° |
| C6 | C1 | O | C | 178.0° | 180.0° |
| C6 | C1 | C2 | H3 | 177.4° | 180.0° |
| O | C1 | C6 | H1 | 6.0° | 0.1° |
| O | C1 | C2 | H3 | 5.4° | 0.1° |
| C1 | O | C | H4 | 180.0° | 180.0° |
| C1 | O | C | H5 | 60.0° | 60.0° |
| C1 | O | C | H6 | 60.0° | 60.0° |
| O | C | H4 | H5 | 120.0° | 120.0° |
| O | C | H4 | H6 | 120.0° | 120.0° |
| O | C | H5 | H6 | 120.0° | 120.0° |
| H2 | C3 | C2 | H3 | 0.5° | 0.1° |
| H4 | C | H5 | H6 | 120.0° | 120.0° |
