VTO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C5 | doub | 1.32Å | 1.31Å | Aromatic |
| N | C6 | sing | 1.32Å | 1.35Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.35Å | Aromatic |
| N1 | C6 | sing | 1.39Å | 1.34Å | |
| C6 | C7 | doub | 1.39Å | 1.35Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.35Å | Aromatic |
| C7 | C3 | sing | 1.40Å | 1.37Å | Aromatic |
| C3 | C2 | sing | 1.48Å | 1.44Å | |
| C2 | O | sing | 1.35Å | 1.33Å | |
| C2 | O1 | doub | 1.21Å | 1.22Å | |
| O | C1 | sing | 1.45Å | 1.38Å | |
| C1 | C | sing | 1.53Å | 1.50Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | N | C6 | 117.6° | 121.9° |
| N | C5 | C4 | 124.7° | 121.0° |
| N | C5 | H6 | 117.6° | 119.5° |
| N | C6 | N1 | 118.0° | 119.6° |
| N | C6 | C7 | 122.5° | 120.7° |
| C5 | C4 | C3 | 115.6° | 119.2° |
| C4 | C5 | H6 | 117.7° | 119.5° |
| C5 | C4 | H7 | 122.2° | 120.4° |
| N1 | C6 | C7 | 119.5° | 119.7° |
| C6 | N1 | H1 | 109.5° | 120.0° |
| C6 | N1 | H2 | 109.5° | 120.0° |
| C6 | C7 | C3 | 116.4° | 118.9° |
| C6 | C7 | H3 | 121.8° | 120.5° |
| C4 | C3 | C7 | 123.3° | 118.2° |
| C4 | C3 | C2 | 121.2° | 120.9° |
| C3 | C4 | H7 | 122.2° | 120.4° |
| C7 | C3 | C2 | 115.4° | 120.9° |
| C3 | C7 | H3 | 121.8° | 120.6° |
| C3 | C2 | O | 111.5° | 120.0° |
| C3 | C2 | O1 | 125.2° | 120.1° |
| O | C2 | O1 | 123.4° | 120.0° |
| C2 | O | C1 | 117.0° | 117.0° |
| O | C1 | C | 106.6° | 109.5° |
| O | C1 | H4 | 110.2° | 109.5° |
| O | C1 | H5 | 110.2° | 109.5° |
| C | C1 | H4 | 110.2° | 109.4° |
| C | C1 | H5 | 110.2° | 109.4° |
| C1 | C | H8 | 109.5° | 109.4° |
| C1 | C | H9 | 109.5° | 109.4° |
| C1 | C | H10 | 109.5° | 109.5° |
| H1 | N1 | H2 | 109.5° | 120.0° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H8 | C | H9 | 109.4° | 109.5° |
| H8 | C | H10 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C5 | C4 | H6 | 180.0° | 179.6° |
| C5 | N | C6 | N1 | 179.8° | 180.0° |
| C5 | N | C6 | C7 | 0.2° | 0.0° |
| N | C5 | C4 | C3 | 0.4° | 0.5° |
| N | C5 | C4 | H7 | 179.6° | 179.4° |
| C6 | N | C5 | C4 | 0.3° | 0.2° |
| N | C6 | N1 | C7 | 180.0° | 180.0° |
| N | C6 | C7 | C3 | 0.6° | 0.0° |
| N | C6 | N1 | H1 | 0.0° | 180.0° |
| N | C6 | N1 | H2 | 120.0° | 0.3° |
| N | C6 | C7 | H3 | 179.4° | 179.7° |
| C6 | N | C5 | H6 | 179.7° | 179.8° |
| C5 | C4 | C3 | H7 | 180.0° | 179.9° |
| C5 | C4 | C3 | C7 | 1.3° | 0.5° |
| C5 | C4 | C3 | C2 | 175.8° | 179.5° |
| N1 | C6 | C7 | C3 | 179.3° | 180.0° |
| C6 | N1 | H1 | H2 | 120.0° | 179.7° |
| N1 | C6 | C7 | H3 | 0.7° | 0.3° |
| C6 | C7 | C3 | C4 | 1.5° | 0.2° |
| C6 | C7 | C3 | H3 | 180.0° | 179.7° |
| C6 | C7 | C3 | C2 | 175.8° | 179.8° |
| C7 | C6 | N1 | H1 | 180.0° | 0.0° |
| C7 | C6 | N1 | H2 | 59.9° | 179.7° |
| C4 | C3 | C7 | C2 | 177.3° | 180.0° |
| C4 | C3 | C2 | O | 13.9° | 0.0° |
| C4 | C3 | C2 | O1 | 164.3° | 179.9° |
| C4 | C3 | C7 | H3 | 178.6° | 180.0° |
| C3 | C4 | C5 | H6 | 179.6° | 180.0° |
| C7 | C3 | C2 | O | 168.8° | 180.0° |
| C7 | C3 | C2 | O1 | 13.1° | 0.1° |
| C7 | C3 | C4 | H7 | 178.6° | 179.5° |
| C3 | C2 | O | O1 | 178.2° | 179.9° |
| C3 | C2 | O | C1 | 179.1° | 180.0° |
| C2 | C3 | C7 | H3 | 4.1° | 0.0° |
| C2 | C3 | C4 | H7 | 4.2° | 0.5° |
| C2 | O | C1 | C | 60.5° | 180.0° |
| C2 | O | C1 | H4 | 59.0° | 60.0° |
| C2 | O | C1 | H5 | 179.9° | 60.0° |
| O1 | C2 | O | C1 | 2.6° | 0.0° |
| O | C1 | C | H4 | 119.5° | 120.1° |
| O | C1 | C | H5 | 119.5° | 120.0° |
| O | C1 | H4 | H5 | 121.3° | 120.0° |
| O | C1 | C | H8 | 180.0° | 59.9° |
| O | C1 | C | H9 | 60.0° | 60.0° |
| O | C1 | C | H10 | 60.0° | 180.0° |
| C | C1 | H4 | H5 | 121.4° | 119.9° |
| C1 | C | H8 | H9 | 120.0° | 119.9° |
| C1 | C | H8 | H10 | 120.0° | 120.1° |
| C1 | C | H9 | H10 | 120.0° | 120.1° |
| H4 | C1 | C | H8 | 60.5° | NaN° |
| H4 | C1 | C | H9 | 179.5° | 60.1° |
| H4 | C1 | C | H10 | 59.5° | 59.9° |
| H5 | C1 | C | H8 | 60.4° | 60.1° |
| H5 | C1 | C | H9 | 59.5° | 180.0° |
| H5 | C1 | C | H10 | 179.6° | 60.0° |
| H6 | C5 | C4 | H7 | 0.4° | 0.1° |
| H8 | C | H9 | H10 | 120.0° | 120.0° |
