VPK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | doub | 1.38Å | 1.34Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.37Å | Aromatic |
| O | C1 | sing | 1.45Å | 1.42Å | |
| O | C2 | sing | 1.35Å | 1.33Å | |
| N | C3 | sing | 1.40Å | 1.39Å | |
| N | C2 | sing | 1.35Å | 1.36Å | |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C7 | doub | 1.39Å | 1.37Å | Aromatic |
| C2 | O1 | doub | 1.22Å | 1.21Å | |
| C6 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
| C7 | N1 | sing | 1.32Å | 1.32Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| N | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | O | 106.1° | 109.5° |
| C | C1 | H2 | 110.3° | 109.5° |
| C | C1 | H3 | 110.3° | 109.5° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.5° | 109.4° |
| C1 | C | H9 | 109.5° | 109.5° |
| C5 | C4 | C3 | 119.8° | 118.4° |
| C4 | C5 | C6 | 117.1° | 119.2° |
| C4 | C5 | H4 | 121.5° | 120.4° |
| C5 | C4 | H6 | 120.1° | 120.8° |
| C4 | C3 | N | 115.8° | 120.5° |
| C4 | C3 | C7 | 119.6° | 119.0° |
| C3 | C4 | H6 | 120.1° | 120.8° |
| C1 | O | C2 | 117.4° | 117.0° |
| O | C1 | H2 | 110.3° | 109.5° |
| O | C1 | H3 | 110.3° | 109.5° |
| O | C2 | N | 106.3° | 120.0° |
| O | C2 | O1 | 122.5° | 120.0° |
| C3 | N | C2 | 127.7° | 120.0° |
| N | C3 | C7 | 124.6° | 120.5° |
| C3 | N | H10 | 116.1° | 120.1° |
| N | C2 | O1 | 131.2° | 120.0° |
| C2 | N | H10 | 116.1° | 120.0° |
| C5 | C6 | N1 | 124.1° | 120.9° |
| C6 | C5 | H4 | 121.4° | 120.4° |
| C5 | C6 | H5 | 117.9° | 119.5° |
| C3 | C7 | N1 | 122.1° | 120.7° |
| C3 | C7 | H1 | 119.0° | 119.7° |
| C6 | N1 | C7 | 117.3° | 121.8° |
| N1 | C6 | H5 | 117.9° | 119.6° |
| N1 | C7 | H1 | 119.0° | 119.7° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H7 | C | H8 | 109.4° | 109.4° |
| H7 | C | H9 | 109.5° | 109.5° |
| H8 | C | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | O | H2 | 119.5° | 120.0° |
| C | C1 | O | H3 | 119.4° | 120.0° |
| C | C1 | O | C2 | 164.7° | 180.0° |
| C | C1 | H2 | H3 | 121.6° | 120.0° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H9 | 120.0° | 120.1° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| C5 | C4 | C3 | H6 | 180.0° | 179.9° |
| C5 | C4 | C3 | N | 177.4° | 180.0° |
| C4 | C5 | C6 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | C7 | 1.2° | 0.0° |
| C4 | C5 | C6 | N1 | 0.4° | 0.1° |
| C4 | C5 | C6 | H5 | 179.6° | 180.0° |
| C4 | C3 | N | C7 | 178.5° | 179.9° |
| C4 | C3 | N | C2 | 135.8° | 32.7° |
| C3 | C4 | C5 | C6 | 1.2° | 0.0° |
| C4 | C3 | C7 | N1 | 0.3° | 0.1° |
| C4 | C3 | C7 | H1 | 179.7° | 180.0° |
| C3 | C4 | C5 | H4 | 178.8° | 179.9° |
| C4 | C3 | N | H10 | 44.3° | 147.3° |
| C1 | O | C2 | N | 178.9° | 180.0° |
| C1 | O | C2 | O1 | 0.9° | 0.0° |
| O | C1 | H2 | H3 | 121.6° | 120.0° |
| O | C1 | C | H7 | 180.0° | 59.9° |
| O | C1 | C | H8 | 60.0° | 60.0° |
| O | C1 | C | H9 | 60.0° | 179.9° |
| O | C2 | N | C3 | 177.4° | 174.7° |
| O | C2 | N | O1 | 179.7° | 180.0° |
| C2 | O | C1 | H2 | 75.8° | 60.0° |
| C2 | O | C1 | H3 | 45.3° | 60.0° |
| O | C2 | N | H10 | 2.7° | 5.3° |
| C3 | N | C2 | H10 | 180.0° | 180.0° |
| C3 | N | C2 | O1 | 2.3° | 5.3° |
| N | C3 | C7 | N1 | 178.2° | 180.0° |
| N | C3 | C7 | H1 | 1.8° | 0.1° |
| N | C3 | C4 | H6 | 2.6° | 0.0° |
| C2 | N | C3 | C7 | 45.7° | 147.4° |
| C5 | C6 | N1 | H5 | 180.0° | 179.9° |
| C5 | C6 | N1 | C7 | 0.5° | 0.0° |
| C6 | C5 | C4 | H6 | 178.8° | 180.0° |
| C3 | C7 | N1 | C6 | 0.5° | 0.0° |
| C3 | C7 | N1 | H1 | 180.0° | 179.9° |
| C7 | C3 | C4 | H6 | 178.8° | 179.9° |
| C7 | C3 | N | H10 | 134.2° | 32.6° |
| O1 | C2 | N | H10 | 177.7° | 174.7° |
| C6 | N1 | C7 | H1 | 179.5° | 179.9° |
| N1 | C6 | C5 | H4 | 179.6° | 180.0° |
| C7 | N1 | C6 | H5 | 179.5° | 180.0° |
| H2 | C1 | C | H7 | 60.5° | 179.9° |
| H2 | C1 | C | H8 | 59.5° | 60.0° |
| H2 | C1 | C | H9 | 179.4° | 60.0° |
| H3 | C1 | C | H7 | 60.6° | 60.1° |
| H3 | C1 | C | H8 | 179.5° | 180.0° |
| H3 | C1 | C | H9 | 59.5° | 60.0° |
| H4 | C5 | C6 | H5 | 0.4° | 0.1° |
| H4 | C5 | C4 | H6 | 1.2° | 0.1° |
| H7 | C | H8 | H9 | 120.0° | 120.0° |
