SVT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.43Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.37Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.41Å | Aromatic |
| C5 | C7 | sing | 1.46Å | 1.42Å | Aromatic |
| C4 | N1 | sing | 1.37Å | 1.36Å | Aromatic |
| C7 | N | doub | 1.30Å | 1.32Å | Aromatic |
| N1 | N | sing | 1.40Å | 1.36Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | 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 | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 119.1° | 117.0° |
| O | C | H4 | 109.5° | 109.5° |
| O | C | H5 | 109.5° | 109.5° |
| O | C | H6 | 109.4° | 109.5° |
| O | C1 | C2 | 110.2° | 119.8° |
| O | C1 | C6 | 128.7° | 119.8° |
| C2 | C1 | C6 | 121.1° | 120.4° |
| C1 | C2 | C3 | 120.3° | 120.8° |
| C1 | C2 | H1 | 119.8° | 119.6° |
| C1 | C6 | C5 | 119.1° | 119.5° |
| C1 | C6 | H7 | 120.5° | 120.3° |
| C2 | C3 | C4 | 118.6° | 120.1° |
| C3 | C2 | H1 | 119.9° | 119.6° |
| C2 | C3 | H2 | 120.7° | 120.0° |
| C6 | C5 | C4 | 119.1° | 119.7° |
| C6 | C5 | C7 | 136.4° | 133.9° |
| C5 | C6 | H7 | 120.4° | 120.3° |
| C3 | C4 | C5 | 121.8° | 119.6° |
| C3 | C4 | N1 | 131.8° | 133.7° |
| C4 | C3 | H2 | 120.7° | 120.0° |
| C4 | C5 | C7 | 104.5° | 106.3° |
| C5 | C4 | N1 | 106.4° | 106.7° |
| C5 | C7 | N | 111.2° | 107.8° |
| C5 | C7 | H3 | 124.4° | 126.1° |
| C4 | N1 | N | 111.7° | 109.1° |
| C4 | N1 | H8 | 124.1° | 125.5° |
| C7 | N | N1 | 106.1° | 110.1° |
| N | C7 | H3 | 124.4° | 126.1° |
| N | N1 | H8 | 124.2° | 125.5° |
| H4 | C | H5 | 109.5° | 109.5° |
| H4 | C | H6 | 109.5° | 109.5° |
| H5 | C | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 179.9° | 0.0° |
| C | O | C1 | C6 | 0.0° | 179.7° |
| O | C | H4 | H5 | 120.0° | 120.0° |
| O | C | H4 | H6 | 120.0° | 120.0° |
| O | C | H5 | H6 | 120.0° | 120.0° |
| O | C1 | C2 | C6 | 179.9° | 179.7° |
| O | C1 | C2 | C3 | 180.0° | 179.7° |
| O | C1 | C6 | C5 | 179.9° | 179.7° |
| O | C1 | C2 | H1 | 0.0° | 0.3° |
| C1 | O | C | H4 | 180.0° | 60.0° |
| C1 | O | C | H5 | 60.0° | 60.1° |
| C1 | O | C | H6 | 60.0° | 180.0° |
| O | C1 | C6 | H7 | 0.1° | 0.3° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C2 | C1 | C6 | H7 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | C6 | C5 | H7 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.1° |
| C1 | C6 | C5 | C7 | 179.9° | 180.0° |
| C6 | C1 | C2 | H1 | 179.9° | 180.0° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | N1 | 179.9° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.1° |
| C6 | C5 | C4 | C7 | 180.0° | 179.9° |
| C6 | C5 | C4 | N1 | 179.9° | 179.9° |
| C6 | C5 | C7 | N | 179.6° | 180.0° |
| C6 | C5 | C7 | H3 | 0.4° | 0.2° |
| C3 | C4 | C5 | N1 | 180.0° | 180.0° |
| C3 | C4 | C5 | C7 | 179.9° | 180.0° |
| C3 | C4 | N1 | N | 179.8° | 179.9° |
| C4 | C3 | C2 | H1 | 179.9° | 180.0° |
| C3 | C4 | N1 | H8 | 0.2° | 0.0° |
| C4 | C5 | C7 | N | 0.4° | 0.1° |
| C5 | C4 | N1 | N | 0.2° | 0.1° |
| C5 | C4 | C3 | H2 | 179.9° | 180.0° |
| C4 | C5 | C7 | H3 | 179.6° | 179.9° |
| C4 | C5 | C6 | H7 | 179.9° | 180.0° |
| C5 | C4 | N1 | H8 | 179.8° | 180.0° |
| C7 | C5 | C4 | N1 | 0.1° | 0.0° |
| C5 | C7 | N | H3 | 180.0° | 179.8° |
| C5 | C7 | N | N1 | 0.5° | 0.2° |
| C7 | C5 | C6 | H7 | 0.1° | 0.0° |
| C4 | N1 | N | C7 | 0.4° | 0.2° |
| C4 | N1 | N | H8 | 180.0° | 179.9° |
| N1 | C4 | C3 | H2 | 0.1° | 0.0° |
| C7 | N | N1 | H8 | 179.6° | 180.0° |
| N1 | N | C7 | H3 | 179.5° | 180.0° |
| H1 | C2 | C3 | H2 | 0.0° | 0.0° |
| H4 | C | H5 | H6 | 120.0° | 120.0° |
