SQV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C3 | O | sing | 1.45Å | 1.41Å | |
| O | C2 | sing | 1.34Å | 1.36Å | |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| C2 | O1 | doub | 1.21Å | 1.22Å | |
| C1 | C4 | sing | 1.51Å | 1.52Å | |
| C4 | N | doub | 1.32Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| N | C9 | sing | 1.32Å | 1.35Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | O2 | sing | 1.36Å | 1.37Å | |
| O2 | C7 | sing | 1.43Å | 1.41Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 111.8° | 109.5° |
| C | C1 | C4 | 111.6° | 109.5° |
| C1 | C | H6 | 109.5° | 109.5° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.5° | 109.5° |
| C | C1 | H9 | 108.0° | 109.5° |
| C3 | O | C2 | 116.9° | 117.0° |
| O | C3 | H10 | 109.5° | 109.5° |
| O | C3 | H11 | 109.5° | 109.5° |
| O | C3 | H12 | 109.5° | 109.5° |
| O | C2 | C1 | 111.9° | 120.0° |
| O | C2 | O1 | 119.1° | 119.9° |
| C1 | C2 | O1 | 129.0° | 120.0° |
| C2 | C1 | C4 | 109.0° | 109.5° |
| C2 | C1 | H9 | 108.0° | 109.5° |
| C1 | C4 | N | 116.8° | 119.6° |
| C1 | C4 | C5 | 119.9° | 119.6° |
| C4 | C1 | H9 | 108.2° | 109.5° |
| N | C4 | C5 | 123.4° | 120.8° |
| C4 | N | C9 | 117.4° | 121.9° |
| C4 | C5 | C6 | 117.4° | 119.1° |
| C4 | C5 | H1 | 121.3° | 120.4° |
| N | C9 | C8 | 123.9° | 120.8° |
| N | C9 | H13 | 118.1° | 119.6° |
| C5 | C6 | C8 | 121.0° | 118.3° |
| C5 | C6 | O2 | 116.5° | 120.9° |
| C6 | C5 | H1 | 121.4° | 120.4° |
| C9 | C8 | C6 | 117.0° | 119.1° |
| C9 | C8 | H5 | 121.5° | 120.5° |
| C8 | C9 | H13 | 118.1° | 119.6° |
| C8 | C6 | O2 | 122.5° | 120.9° |
| C6 | C8 | H5 | 121.5° | 120.4° |
| C6 | O2 | C7 | 113.6° | 117.0° |
| O2 | C7 | H2 | 109.5° | 109.5° |
| O2 | C7 | H3 | 109.4° | 109.5° |
| O2 | C7 | H4 | 109.5° | 109.5° |
| H2 | C7 | H3 | 109.5° | 109.4° |
| H2 | C7 | H4 | 109.5° | 109.5° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H6 | C | H7 | 109.5° | 109.4° |
| H6 | C | H8 | 109.5° | 109.5° |
| H7 | C | H8 | 109.5° | 109.5° |
| H10 | C3 | H11 | 109.5° | 109.4° |
| H10 | C3 | H12 | 109.5° | 109.5° |
| H11 | C3 | H12 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | O | 65.4° | 60.0° |
| C | C1 | C2 | C4 | 123.9° | 120.0° |
| C | C1 | C2 | H9 | 118.8° | 120.0° |
| C | C1 | C2 | O1 | 115.7° | 120.0° |
| C | C1 | C4 | H9 | 118.7° | 120.0° |
| C | C1 | C4 | N | 70.6° | 95.0° |
| C | C1 | C4 | C5 | 109.3° | 85.3° |
| C1 | C | H6 | H7 | 120.0° | 120.0° |
| C1 | C | H6 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C3 | O | C2 | C1 | 179.9° | 180.0° |
| C3 | O | C2 | O1 | 0.9° | 0.0° |
| O | C3 | H10 | H11 | 120.0° | 120.0° |
| O | C3 | H10 | H12 | 120.0° | 120.0° |
| O | C3 | H11 | H12 | 120.0° | 120.0° |
| O | C2 | C1 | O1 | 178.9° | 180.0° |
| O | C2 | C1 | C4 | 170.7° | 180.0° |
| O | C2 | C1 | H9 | 53.4° | 60.0° |
| C2 | O | C3 | H10 | 180.0° | 180.0° |
| C2 | O | C3 | H11 | 60.0° | 60.0° |
| C2 | O | C3 | H12 | 60.0° | 60.0° |
| C2 | C1 | C4 | H9 | 117.2° | 120.0° |
| C2 | C1 | C4 | N | 53.4° | 145.0° |
| C2 | C1 | C4 | C5 | 126.7° | 34.7° |
| C2 | C1 | C | H6 | 180.0° | 60.0° |
| C2 | C1 | C | H7 | 60.0° | 180.0° |
| C2 | C1 | C | H8 | 60.0° | 60.0° |
| O1 | C2 | C1 | C4 | 8.2° | 0.0° |
| O1 | C2 | C1 | H9 | 125.6° | 120.0° |
| C1 | C4 | N | C5 | 179.9° | 179.7° |
| C1 | C4 | N | C9 | 179.8° | 179.7° |
| C1 | C4 | C5 | C6 | 179.5° | 179.7° |
| C1 | C4 | C5 | H1 | 0.5° | 0.3° |
| C4 | C1 | C | H6 | 57.6° | 60.0° |
| C4 | C1 | C | H7 | 177.6° | 60.0° |
| C4 | C1 | C | H8 | 62.4° | 180.0° |
| N | C4 | C5 | C6 | 0.3° | 0.0° |
| C4 | N | C9 | C8 | 0.0° | 0.0° |
| N | C4 | C5 | H1 | 179.7° | 180.0° |
| N | C4 | C1 | H9 | 170.7° | 25.0° |
| C4 | N | C9 | H13 | 180.0° | 180.0° |
| C5 | C4 | N | C9 | 0.1° | 0.0° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | C8 | 0.4° | 0.0° |
| C4 | C5 | C6 | O2 | 178.9° | 179.9° |
| C5 | C4 | C1 | H9 | 9.5° | 154.7° |
| N | C9 | C8 | H13 | 180.0° | 180.0° |
| N | C9 | C8 | C6 | 0.1° | 0.1° |
| N | C9 | C8 | H5 | 179.9° | 180.0° |
| C5 | C6 | C8 | C9 | 0.3° | 0.1° |
| C5 | C6 | C8 | O2 | 179.3° | 179.9° |
| C5 | C6 | O2 | C7 | 166.2° | 180.0° |
| C5 | C6 | C8 | H5 | 179.7° | 180.0° |
| C9 | C8 | C6 | H5 | 180.0° | 179.9° |
| C9 | C8 | C6 | O2 | 179.0° | 180.0° |
| C8 | C6 | O2 | C7 | 13.1° | 0.1° |
| C8 | C6 | C5 | H1 | 179.6° | 179.9° |
| C6 | C8 | C9 | H13 | 179.9° | 180.0° |
| O2 | C6 | C5 | H1 | 1.1° | 0.0° |
| C6 | O2 | C7 | H2 | 180.0° | 180.0° |
| C6 | O2 | C7 | H3 | 60.0° | 60.0° |
| C6 | O2 | C7 | H4 | 60.0° | 60.0° |
| O2 | C6 | C8 | H5 | 1.0° | 0.1° |
| O2 | C7 | H2 | H3 | 120.0° | 120.0° |
| O2 | C7 | H2 | H4 | 120.0° | 120.0° |
| O2 | C7 | H3 | H4 | 120.0° | 120.1° |
| H2 | C7 | H3 | H4 | 120.0° | 119.9° |
| H5 | C8 | C9 | H13 | 0.1° | 0.1° |
| H6 | C | H7 | H8 | 120.0° | 120.0° |
| H6 | C | C1 | H9 | 61.2° | 179.9° |
| H7 | C | C1 | H9 | 58.7° | 60.0° |
| H8 | C | C1 | H9 | 178.8° | 60.0° |
| H10 | C3 | H11 | H12 | 120.0° | 120.0° |
