YMR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C04 | sing | 1.48Å | 1.53Å | |
| C06 | C07 | doub | 1.34Å | 1.53Å | |
| O05 | C04 | doub | 1.21Å | 1.19Å | |
| C04 | C03 | sing | 1.48Å | 1.53Å | |
| C07 | C08 | sing | 1.48Å | 1.53Å | |
| C03 | C02 | doub | 1.34Å | 1.53Å | |
| C08 | O09 | doub | 1.21Å | 1.19Å | |
| C08 | C02 | sing | 1.48Å | 1.53Å | |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C04 | C06 | C07 | 120.0° | 120.0° |
| C06 | C04 | O05 | 120.0° | 120.0° |
| C06 | C04 | C03 | 120.0° | 120.0° |
| C04 | C06 | H5 | 120.0° | 120.0° |
| C06 | C07 | C08 | 120.0° | 120.0° |
| C07 | C06 | H5 | 120.0° | 120.0° |
| C06 | C07 | H6 | 120.1° | 120.0° |
| O05 | C04 | C03 | 120.0° | 120.1° |
| C04 | C03 | C02 | 120.0° | 120.0° |
| C04 | C03 | H4 | 120.0° | 120.0° |
| C07 | C08 | O09 | 119.9° | 120.0° |
| C07 | C08 | C02 | 120.0° | 120.0° |
| C08 | C07 | H6 | 120.0° | 120.0° |
| C03 | C02 | C08 | 120.0° | 120.0° |
| C03 | C02 | C01 | 120.0° | 120.0° |
| C02 | C03 | H4 | 120.0° | 120.0° |
| O09 | C08 | C02 | 120.0° | 120.0° |
| C08 | C02 | C01 | 120.0° | 120.0° |
| C02 | C01 | H1 | 109.5° | 109.4° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| H1 | C01 | H2 | 109.4° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C04 | C06 | C07 | H5 | 180.0° | 180.0° |
| C06 | C04 | O05 | C03 | 180.0° | 180.0° |
| C04 | C06 | C07 | C08 | 0.1° | 0.2° |
| C06 | C04 | C03 | C02 | 0.0° | 0.1° |
| C06 | C04 | C03 | H4 | 180.0° | 180.0° |
| C04 | C06 | C07 | H6 | 179.9° | 180.0° |
| C07 | C06 | C04 | O05 | 180.0° | 180.0° |
| C07 | C06 | C04 | C03 | 0.0° | 0.0° |
| C06 | C07 | C08 | H6 | 180.0° | 179.8° |
| C06 | C07 | C08 | O09 | 180.0° | 180.0° |
| C06 | C07 | C08 | C02 | 0.1° | 0.5° |
| O05 | C04 | C03 | C02 | 180.0° | 180.0° |
| O05 | C04 | C03 | H4 | 0.0° | 0.0° |
| O05 | C04 | C06 | H5 | 0.0° | 0.0° |
| C04 | C03 | C02 | H4 | 180.0° | 180.0° |
| C04 | C03 | C02 | C08 | 0.0° | 0.3° |
| C04 | C03 | C02 | C01 | 180.0° | 180.0° |
| C03 | C04 | C06 | H5 | 180.0° | 180.0° |
| C07 | C08 | C02 | C03 | 0.0° | 0.5° |
| C07 | C08 | O09 | C02 | 180.0° | 179.5° |
| C07 | C08 | C02 | C01 | 179.9° | 179.8° |
| C08 | C07 | C06 | H5 | 180.0° | 179.8° |
| C03 | C02 | C08 | O09 | 180.0° | 180.0° |
| C03 | C02 | C08 | C01 | 180.0° | 179.6° |
| C03 | C02 | C01 | H1 | 180.0° | 90.0° |
| C03 | C02 | C01 | H2 | 60.0° | 149.9° |
| C03 | C02 | C01 | H3 | 60.0° | 29.9° |
| O09 | C08 | C02 | C01 | 0.0° | 0.3° |
| O09 | C08 | C07 | H6 | 0.0° | 0.2° |
| C08 | C02 | C01 | H1 | 0.0° | 90.4° |
| C08 | C02 | C01 | H2 | 120.0° | 29.7° |
| C08 | C02 | C01 | H3 | 120.0° | 149.7° |
| C08 | C02 | C03 | H4 | 180.0° | 179.7° |
| C02 | C08 | C07 | H6 | 179.9° | 179.7° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | C03 | H4 | 0.0° | 0.1° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H5 | C06 | C07 | H6 | 0.0° | 0.0° |
