SNY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.40Å | 1.43Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.42Å | Aromatic |
| C1 | C7 | sing | 1.47Å | 1.50Å | |
| C3 | C2 | sing | 1.38Å | 1.43Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| O3 | C3 | sing | 1.36Å | 1.38Å | |
| C4 | C3 | doub | 1.39Å | 1.51Å | Aromatic |
| O3 | C3M | sing | 1.43Å | 1.44Å | |
| O4 | C4 | sing | 1.36Å | 1.36Å | |
| C4 | C5 | sing | 1.39Å | 1.50Å | Aromatic |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O5 | C5 | sing | 1.36Å | 1.36Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| O5 | C5M | sing | 1.43Å | 1.42Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.36Å | 1.34Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.41Å | 1.46Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | O9 | doub | 1.21Å | 1.22Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C3M | H3M | sing | 1.09Å | 1.10Å | |
| C3M | H3MA | sing | 1.09Å | 1.10Å | |
| C3M | H3MB | sing | 1.09Å | 1.10Å | |
| C5M | H5M | sing | 1.09Å | 1.10Å | |
| C5M | H5MA | sing | 1.09Å | 1.10Å | |
| C5M | H5MB | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.4° | 119.8° |
| C2 | C1 | C7 | 123.9° | 120.1° |
| C1 | C2 | C3 | 121.5° | 119.9° |
| C1 | C2 | H2 | 119.2° | 120.1° |
| C6 | C1 | C7 | 115.8° | 120.1° |
| C1 | C6 | C5 | 122.0° | 119.9° |
| C1 | C6 | H6 | 119.0° | 120.1° |
| C1 | C7 | C8 | 125.7° | 120.0° |
| C1 | C7 | H7 | 117.2° | 120.0° |
| C3 | C2 | H2 | 119.3° | 120.0° |
| C2 | C3 | O3 | 121.4° | 120.0° |
| C2 | C3 | C4 | 118.9° | 120.0° |
| O3 | C3 | C4 | 119.7° | 120.0° |
| C3 | O3 | C3M | 122.1° | 117.0° |
| C3 | C4 | O4 | 121.6° | 119.9° |
| C3 | C4 | C5 | 117.8° | 120.2° |
| O3 | C3M | H3M | 109.5° | 109.5° |
| O3 | C3M | H3MA | 109.4° | 109.5° |
| O3 | C3M | H3MB | 109.4° | 109.5° |
| O4 | C4 | C5 | 120.6° | 119.9° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C5 | O5 | 120.4° | 119.9° |
| C4 | C5 | C6 | 119.4° | 120.1° |
| O5 | C5 | C6 | 120.2° | 120.0° |
| C5 | O5 | C5M | 120.6° | 117.0° |
| C5 | C6 | H6 | 119.0° | 120.0° |
| O5 | C5M | H5M | 109.5° | 109.5° |
| O5 | C5M | H5MA | 109.5° | 109.5° |
| O5 | C5M | H5MB | 109.5° | 109.4° |
| C8 | C7 | H7 | 117.2° | 120.0° |
| C7 | C8 | C9 | 118.9° | 120.0° |
| C7 | C8 | H8 | 120.5° | 120.0° |
| C9 | C8 | H8 | 120.5° | 120.0° |
| C8 | C9 | O9 | 119.0° | 120.0° |
| C8 | C9 | H9 | 120.5° | 120.0° |
| O9 | C9 | H9 | 120.5° | 120.0° |
| H3M | C3M | H3MA | 109.5° | 109.4° |
| H3M | C3M | H3MB | 109.4° | 109.4° |
| H3MA | C3M | H3MB | 109.5° | 109.5° |
| H5M | C5M | H5MA | 109.5° | 109.5° |
| H5M | C5M | H5MB | 109.5° | 109.5° |
| H5MA | C5M | H5MB | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 180.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | O3 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C2 | C1 | C6 | C5 | 0.2° | 0.5° |
| C2 | C1 | C6 | H6 | 179.8° | 180.0° |
| C2 | C1 | C7 | C8 | 2.1° | 180.0° |
| C2 | C1 | C7 | H7 | 177.9° | 0.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.2° |
| C6 | C1 | C2 | H2 | 179.9° | 179.7° |
| C1 | C6 | C5 | C4 | 0.1° | 0.6° |
| C1 | C6 | C5 | O5 | 180.0° | 179.7° |
| C1 | C6 | C5 | H6 | 180.0° | 179.4° |
| C6 | C1 | C7 | C8 | 178.0° | 0.3° |
| C6 | C1 | C7 | H7 | 2.0° | 179.7° |
| C7 | C1 | C2 | C3 | 179.9° | 180.0° |
| C7 | C1 | C2 | H2 | 0.2° | 0.0° |
| C7 | C1 | C6 | C5 | 179.8° | 179.7° |
| C7 | C1 | C6 | H6 | 0.2° | 0.3° |
| C1 | C7 | C8 | H7 | 180.0° | 180.0° |
| C1 | C7 | C8 | C9 | 180.0° | 180.0° |
| C1 | C7 | C8 | H8 | 0.0° | 0.0° |
| C2 | C3 | O3 | C4 | 179.8° | 180.0° |
| C2 | C3 | O3 | C3M | 40.6° | 0.0° |
| C2 | C3 | C4 | O4 | 179.8° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| H2 | C2 | C3 | O3 | 0.2° | 0.0° |
| H2 | C2 | C3 | C4 | 180.0° | 180.0° |
| O3 | C3 | C4 | O4 | 0.0° | 0.0° |
| O3 | C3 | C4 | C5 | 179.9° | 180.0° |
| C3 | O3 | C3M | H3M | 180.0° | 180.0° |
| C3 | O3 | C3M | H3MA | 60.0° | 60.0° |
| C3 | O3 | C3M | H3MB | 60.0° | 60.0° |
| C4 | C3 | O3 | C3M | 139.6° | 180.0° |
| C3 | C4 | O4 | C5 | 180.0° | 180.0° |
| C3 | C4 | O4 | HO4 | 180.0° | 90.0° |
| C3 | C4 | C5 | O5 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| O3 | C3M | H3M | H3MA | 120.0° | 120.0° |
| O3 | C3M | H3M | H3MB | 120.0° | 120.0° |
| O3 | C3M | H3MA | H3MB | 120.0° | 120.0° |
| O4 | C4 | C5 | O5 | 0.2° | 0.0° |
| O4 | C4 | C5 | C6 | 179.9° | 179.7° |
| C5 | C4 | O4 | HO4 | 0.0° | 90.0° |
| C4 | C5 | O5 | C6 | 179.9° | 179.7° |
| C4 | C5 | O5 | C5M | 76.6° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| O5 | C5 | C6 | H6 | 0.0° | 0.3° |
| C5 | O5 | C5M | H5M | 180.0° | 180.0° |
| C5 | O5 | C5M | H5MA | 60.0° | 59.9° |
| C5 | O5 | C5M | H5MB | 60.0° | 60.0° |
| C6 | C5 | O5 | C5M | 103.3° | 0.3° |
| O5 | C5M | H5M | H5MA | 120.0° | 120.1° |
| O5 | C5M | H5M | H5MB | 120.0° | 119.9° |
| O5 | C5M | H5MA | H5MB | 120.0° | 120.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | O9 | 179.8° | 180.0° |
| C7 | C8 | C9 | H9 | 0.2° | 0.0° |
| H7 | C7 | C8 | C9 | 0.0° | 0.0° |
| H7 | C7 | C8 | H8 | 180.0° | 180.0° |
| C8 | C9 | O9 | H9 | 180.0° | 180.0° |
| H8 | C8 | C9 | O9 | 0.2° | 0.0° |
| H8 | C8 | C9 | H9 | 179.8° | 180.0° |
| H3M | C3M | H3MA | H3MB | 120.0° | 120.0° |
| H5M | C5M | H5MA | H5MB | 120.0° | 120.0° |
