SQ4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C | sing | 1.48Å | 1.51Å | |
| C9 | C8 | doub | 1.34Å | 1.54Å | |
| O | C | doub | 1.21Å | 1.21Å | |
| C | N | sing | 1.34Å | 1.42Å | |
| C8 | C7 | sing | 1.48Å | 1.52Å | |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| N | C7 | sing | 1.34Å | 1.43Å | |
| N | C1 | sing | 1.40Å | 1.44Å | |
| C7 | O1 | doub | 1.21Å | 1.22Å | |
| C5 | C4 | sing | 1.39Å | 1.43Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | N1 | sing | 1.40Å | 1.37Å | |
| C4 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C9 | C8 | 105.4° | 106.8° |
| C9 | C | O | 126.4° | 125.8° |
| C9 | C | N | 109.3° | 108.4° |
| C | C9 | H8 | 127.3° | 126.6° |
| C9 | C8 | C7 | 105.2° | 106.8° |
| C9 | C8 | H5 | 127.4° | 126.6° |
| C8 | C9 | H8 | 127.3° | 126.6° |
| O | C | N | 124.4° | 125.8° |
| C | N | C7 | 110.7° | 109.6° |
| C | N | C1 | 124.7° | 125.2° |
| C8 | C7 | N | 109.0° | 108.4° |
| C8 | C7 | O1 | 126.5° | 125.8° |
| C7 | C8 | H5 | 127.4° | 126.6° |
| C5 | C6 | C1 | 120.2° | 120.0° |
| C6 | C5 | C4 | 119.0° | 119.9° |
| C6 | C5 | H3 | 120.5° | 120.0° |
| C5 | C6 | H4 | 119.9° | 120.0° |
| C6 | C1 | N | 121.2° | 120.0° |
| C6 | C1 | C2 | 120.7° | 120.0° |
| C1 | C6 | H4 | 119.9° | 120.0° |
| C7 | N | C1 | 124.5° | 125.2° |
| N | C7 | O1 | 124.5° | 125.8° |
| N | C1 | C2 | 118.1° | 120.0° |
| C5 | C4 | N1 | 121.0° | 120.0° |
| C5 | C4 | C3 | 120.4° | 120.0° |
| C4 | C5 | H3 | 120.5° | 120.1° |
| C1 | C2 | C3 | 119.8° | 120.0° |
| C1 | C2 | H6 | 120.1° | 120.0° |
| N1 | C4 | C3 | 118.6° | 120.0° |
| C4 | N1 | H1 | 109.5° | 120.0° |
| C4 | N1 | H2 | 109.5° | 120.0° |
| C4 | C3 | C2 | 120.0° | 119.9° |
| C4 | C3 | H7 | 120.0° | 120.1° |
| C3 | C2 | H6 | 120.1° | 120.0° |
| C2 | C3 | H7 | 120.0° | 120.0° |
| H1 | N1 | H2 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C9 | C8 | H8 | 180.0° | 180.0° |
| C9 | C | O | N | 177.8° | 179.8° |
| C | C9 | C8 | C7 | 6.6° | 0.1° |
| C9 | C | N | C7 | 3.4° | 0.2° |
| C9 | C | N | C1 | 178.8° | 179.8° |
| C | C9 | C8 | H5 | 173.4° | 179.9° |
| C8 | C9 | C | O | 171.7° | 179.9° |
| C8 | C9 | C | N | 6.3° | 0.0° |
| C9 | C8 | C7 | H5 | 180.0° | 180.0° |
| C9 | C8 | C7 | N | 4.9° | 0.2° |
| C9 | C8 | C7 | O1 | 174.3° | 180.0° |
| O | C | N | C7 | 174.7° | 180.0° |
| O | C | N | C1 | 3.2° | 0.0° |
| O | C | C9 | H8 | 8.3° | 0.2° |
| C | N | C7 | C8 | 1.0° | 0.2° |
| C | N | C1 | C6 | 44.7° | 0.0° |
| C | N | C7 | C1 | 177.8° | 180.0° |
| C | N | C7 | O1 | 178.2° | 180.0° |
| C | N | C1 | C2 | 134.4° | 180.0° |
| N | C | C9 | H8 | 173.7° | 180.0° |
| C8 | C7 | N | O1 | 179.2° | 179.8° |
| C8 | C7 | N | C1 | 176.8° | 179.8° |
| C7 | C8 | C9 | H8 | 173.4° | 179.9° |
| C5 | C6 | C1 | H4 | 180.0° | 180.0° |
| C5 | C6 | C1 | N | 178.4° | 180.0° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 0.7° | 0.1° |
| C6 | C5 | C4 | N1 | 179.9° | 180.0° |
| C6 | C5 | C4 | C3 | 0.3° | 0.4° |
| C6 | C1 | N | C7 | 132.9° | 179.9° |
| C6 | C1 | N | C2 | 179.1° | 180.0° |
| C1 | C6 | C5 | C4 | 0.3° | 0.1° |
| C6 | C1 | C2 | C3 | 0.5° | 0.4° |
| C1 | C6 | C5 | H3 | 179.7° | 180.0° |
| C6 | C1 | C2 | H6 | 179.5° | 180.0° |
| C7 | N | C1 | C2 | 48.0° | 0.0° |
| N | C7 | C8 | H5 | 175.1° | 179.8° |
| C1 | N | C7 | O1 | 3.9° | 0.0° |
| N | C1 | C2 | C3 | 178.6° | 179.7° |
| N | C1 | C6 | H4 | 1.7° | 0.0° |
| N | C1 | C2 | H6 | 1.4° | 0.1° |
| O1 | C7 | C8 | H5 | 5.7° | 0.0° |
| C5 | C4 | N1 | C3 | 179.8° | 179.6° |
| C5 | C4 | C3 | C2 | 0.6° | 0.7° |
| C5 | C4 | N1 | H1 | 180.0° | 179.7° |
| C5 | C4 | N1 | H2 | 60.0° | 0.0° |
| C4 | C5 | C6 | H4 | 179.6° | 180.0° |
| C5 | C4 | C3 | H7 | 179.4° | 179.7° |
| C1 | C2 | C3 | C4 | 0.2° | 0.7° |
| C1 | C2 | C3 | H6 | 180.0° | 179.6° |
| C2 | C1 | C6 | H4 | 179.2° | 180.0° |
| C1 | C2 | C3 | H7 | 179.8° | 179.7° |
| N1 | C4 | C3 | C2 | 179.7° | 179.7° |
| C4 | N1 | H1 | H2 | 120.0° | 179.7° |
| N1 | C4 | C5 | H3 | 0.1° | 0.1° |
| N1 | C4 | C3 | H7 | 0.4° | 0.1° |
| C4 | C3 | C2 | H7 | 180.0° | 179.6° |
| C3 | C4 | N1 | H1 | 0.3° | 0.1° |
| C3 | C4 | N1 | H2 | 119.8° | 179.7° |
| C3 | C4 | C5 | H3 | 179.7° | 179.7° |
| C4 | C3 | C2 | H6 | 179.8° | 179.7° |
| H3 | C5 | C6 | H4 | 0.4° | 0.1° |
| H5 | C8 | C9 | H8 | 6.7° | 0.1° |
| H6 | C2 | C3 | H7 | 0.2° | 0.1° |
