LVD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C | C5 | doub | 1.38Å | 1.36Å | Aromatic |
| C3 | C6 | sing | 1.51Å | 1.49Å | |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.42Å | Aromatic |
| C6 | O | sing | 1.43Å | 1.47Å | |
| O | N | sing | 1.42Å | 1.40Å | |
| N | C7 | sing | 1.35Å | 1.42Å | |
| N1 | C7 | sing | 1.35Å | 1.36Å | |
| C7 | O1 | doub | 1.22Å | 1.22Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C | 120.7° | 120.1° |
| C1 | C2 | C3 | 119.9° | 120.0° |
| C2 | C1 | H9 | 119.6° | 120.0° |
| C1 | C2 | H10 | 120.1° | 120.1° |
| C1 | C | C5 | 118.4° | 120.0° |
| C1 | C | H8 | 120.8° | 120.0° |
| C | C1 | H9 | 119.6° | 119.9° |
| C2 | C3 | C6 | 117.5° | 120.0° |
| C2 | C3 | C4 | 119.9° | 120.0° |
| C3 | C2 | H10 | 120.0° | 120.0° |
| C | C5 | C4 | 120.6° | 120.0° |
| C | C5 | H4 | 119.7° | 120.0° |
| C5 | C | H8 | 120.8° | 120.0° |
| C6 | C3 | C4 | 122.6° | 120.0° |
| C3 | C6 | O | 109.5° | 109.4° |
| C3 | C6 | H5 | 109.5° | 109.5° |
| C3 | C6 | H6 | 109.4° | 109.5° |
| C3 | C4 | C5 | 120.4° | 120.0° |
| C3 | C4 | H3 | 119.8° | 120.0° |
| C5 | C4 | H3 | 119.8° | 120.0° |
| C4 | C5 | H4 | 119.7° | 120.0° |
| C6 | O | N | 112.7° | 114.0° |
| O | C6 | H5 | 109.5° | 109.5° |
| O | C6 | H6 | 109.5° | 109.4° |
| O | N | C7 | 112.0° | 120.0° |
| O | N | H7 | 124.0° | 120.0° |
| N | C7 | N1 | 119.3° | 120.0° |
| N | C7 | O1 | 117.2° | 120.0° |
| C7 | N | H7 | 124.0° | 120.0° |
| N1 | C7 | O1 | 123.5° | 120.0° |
| C7 | N1 | H1 | 120.0° | 120.0° |
| C7 | N1 | H2 | 120.0° | 120.0° |
| H1 | N1 | H2 | 120.0° | 120.0° |
| H5 | C6 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C | H9 | 180.0° | 179.8° |
| C1 | C2 | C3 | H10 | 180.0° | 179.8° |
| C2 | C1 | C | C5 | 0.4° | 0.1° |
| C1 | C2 | C3 | C6 | 179.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.5° | 0.5° |
| C2 | C1 | C | H8 | 179.6° | 180.0° |
| C | C1 | C2 | C3 | 0.7° | 0.2° |
| C1 | C | C5 | H8 | 180.0° | 180.0° |
| C1 | C | C5 | C4 | 0.1° | 0.0° |
| C1 | C | C5 | H4 | 179.8° | 180.0° |
| C | C1 | C2 | H10 | 179.4° | 180.0° |
| C2 | C3 | C6 | C4 | 178.5° | 179.4° |
| C2 | C3 | C4 | C5 | 0.0° | 0.6° |
| C2 | C3 | C6 | O | 143.0° | 90.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.8° |
| C2 | C3 | C6 | H5 | 23.1° | 29.9° |
| C2 | C3 | C6 | H6 | 97.0° | 150.0° |
| C3 | C2 | C1 | H9 | 179.3° | 180.0° |
| C | C5 | C4 | C3 | 0.3° | 0.4° |
| C | C5 | C4 | H4 | 180.0° | 179.9° |
| C | C5 | C4 | H3 | 179.7° | 180.0° |
| C5 | C | C1 | H9 | 179.6° | 179.7° |
| C6 | C3 | C4 | C5 | 178.4° | 180.0° |
| C3 | C6 | O | H5 | 120.0° | 120.0° |
| C3 | C6 | O | H6 | 120.0° | 120.0° |
| C3 | C6 | O | N | 59.9° | 180.0° |
| C6 | C3 | C4 | H3 | 1.6° | 0.4° |
| C3 | C6 | H5 | H6 | 120.0° | 120.1° |
| C6 | C3 | C2 | H10 | 1.0° | 0.3° |
| C3 | C4 | C5 | H3 | 180.0° | 179.6° |
| C4 | C3 | C6 | O | 38.5° | 90.6° |
| C3 | C4 | C5 | H4 | 179.6° | 179.7° |
| C4 | C3 | C6 | H5 | 158.5° | 149.4° |
| C4 | C3 | C6 | H6 | 81.5° | 29.3° |
| C4 | C3 | C2 | H10 | 179.6° | 179.6° |
| C4 | C5 | C | H8 | 179.9° | 180.0° |
| C6 | O | N | C7 | 109.5° | 180.0° |
| O | C6 | H5 | H6 | 120.0° | 120.0° |
| C6 | O | N | H7 | 70.5° | 0.0° |
| O | N | C7 | H7 | 180.0° | 180.0° |
| O | N | C7 | N1 | 3.8° | 180.0° |
| O | N | C7 | O1 | 178.3° | 0.0° |
| N | O | C6 | H5 | 60.1° | 60.0° |
| N | O | C6 | H6 | 179.8° | 60.0° |
| N | C7 | N1 | O1 | 177.8° | 180.0° |
| N | C7 | N1 | H1 | 177.8° | 180.0° |
| N | C7 | N1 | H2 | 2.2° | 0.3° |
| C7 | N1 | H1 | H2 | 180.0° | 179.7° |
| N1 | C7 | N | H7 | 176.2° | 0.0° |
| O1 | C7 | N1 | H1 | 0.0° | 0.0° |
| O1 | C7 | N1 | H2 | 180.0° | 179.7° |
| O1 | C7 | N | H7 | 1.7° | 180.0° |
| H3 | C4 | C5 | H4 | 0.4° | 0.1° |
| H4 | C5 | C | H8 | 0.1° | 0.0° |
| H8 | C | C1 | H9 | 0.4° | 0.2° |
| H9 | C1 | C2 | H10 | 0.6° | 0.2° |
