LVC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | C02 | doub | 1.21Å | 1.26Å | |
| C02 | O01 | sing | 1.35Å | 1.26Å | |
| C02 | C04 | sing | 1.48Å | 1.53Å | |
| C05 | C04 | doub | 1.40Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| O11 | C09 | doub | 1.21Å | 1.18Å | |
| C04 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C10 | sing | 1.51Å | 1.53Å | |
| C09 | C08 | sing | 1.51Å | 1.52Å | |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.51Å | 1.53Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| O01 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | C02 | O01 | 120.2° | 120.0° |
| O03 | C02 | C04 | 119.3° | 120.0° |
| O01 | C02 | C04 | 120.6° | 120.0° |
| C02 | O01 | H1 | 109.5° | 117.0° |
| C02 | C04 | C05 | 119.8° | 120.1° |
| C02 | C04 | C13 | 120.3° | 120.2° |
| C04 | C05 | C06 | 120.1° | 119.8° |
| C05 | C04 | C13 | 119.9° | 119.7° |
| C04 | C05 | H051 | 119.9° | 120.1° |
| C05 | C06 | C07 | 120.0° | 120.1° |
| C06 | C05 | H051 | 119.9° | 120.1° |
| C05 | C06 | H061 | 120.0° | 119.9° |
| O11 | C09 | C10 | 120.5° | 120.0° |
| O11 | C09 | C08 | 121.5° | 120.1° |
| C04 | C13 | C12 | 119.9° | 119.9° |
| C04 | C13 | H131 | 120.0° | 120.1° |
| C06 | C07 | C12 | 119.8° | 120.3° |
| C06 | C07 | C08 | 120.6° | 119.8° |
| C07 | C06 | H061 | 120.0° | 119.9° |
| C10 | C09 | C08 | 118.1° | 120.0° |
| C09 | C10 | H101 | 109.5° | 109.5° |
| C09 | C10 | H102 | 109.5° | 109.5° |
| C09 | C10 | H103 | 109.5° | 109.5° |
| C09 | C08 | C07 | 116.7° | 109.5° |
| C09 | C08 | H082 | 107.6° | 109.5° |
| C09 | C08 | H081 | 107.7° | 109.5° |
| C13 | C12 | C07 | 120.2° | 120.1° |
| C13 | C12 | H121 | 119.9° | 120.0° |
| C12 | C13 | H131 | 120.1° | 120.1° |
| C12 | C07 | C08 | 119.5° | 119.8° |
| C07 | C12 | H121 | 119.9° | 119.9° |
| C07 | C08 | H082 | 107.6° | 109.5° |
| C07 | C08 | H081 | 107.6° | 109.4° |
| H082 | C08 | H081 | 109.4° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.4° |
| H101 | C10 | H103 | 109.5° | 109.5° |
| H102 | C10 | H103 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | C02 | O01 | C04 | 179.4° | 179.7° |
| O03 | C02 | C04 | C05 | 19.2° | 180.0° |
| O03 | C02 | C04 | C13 | 160.4° | 0.3° |
| O03 | C02 | O01 | H1 | 0.0° | 0.4° |
| O01 | C02 | C04 | C05 | 161.4° | 0.3° |
| O01 | C02 | C04 | C13 | 19.0° | 180.0° |
| C02 | C04 | C05 | C13 | 179.6° | 179.7° |
| C02 | C04 | C05 | C06 | 179.7° | 180.0° |
| C02 | C04 | C13 | C12 | 179.8° | 179.7° |
| C02 | C04 | C05 | H051 | 0.3° | 0.1° |
| C02 | C04 | C13 | H131 | 0.2° | 0.0° |
| C04 | C02 | O01 | H1 | 179.4° | 179.9° |
| C04 | C05 | C06 | H051 | 180.0° | 179.9° |
| C04 | C05 | C06 | C07 | 0.6° | 0.0° |
| C05 | C04 | C13 | C12 | 0.2° | 0.6° |
| C04 | C05 | C06 | H061 | 179.4° | 180.0° |
| C05 | C04 | C13 | H131 | 179.8° | 179.7° |
| C06 | C05 | C04 | C13 | 0.1° | 0.3° |
| C05 | C06 | C07 | H061 | 180.0° | 180.0° |
| C05 | C06 | C07 | C12 | 1.0° | 0.0° |
| C05 | C06 | C07 | C08 | 179.1° | 180.0° |
| O11 | C09 | C10 | C08 | 179.4° | 180.0° |
| O11 | C09 | C08 | C07 | 11.4° | 0.0° |
| O11 | C09 | C08 | H082 | 109.6° | 120.0° |
| O11 | C09 | C08 | H081 | 132.5° | 120.0° |
| O11 | C09 | C10 | H101 | 0.0° | 120.0° |
| O11 | C09 | C10 | H102 | 120.0° | 0.0° |
| O11 | C09 | C10 | H103 | 120.0° | 120.0° |
| C04 | C13 | C12 | H131 | 180.0° | 179.7° |
| C04 | C13 | C12 | C07 | 0.2° | 0.6° |
| C13 | C04 | C05 | H051 | 179.9° | 179.8° |
| C04 | C13 | C12 | H121 | 179.8° | 179.7° |
| C06 | C07 | C08 | C09 | 70.4° | 90.0° |
| C06 | C07 | C12 | C13 | 0.9° | 0.3° |
| C06 | C07 | C12 | C08 | 178.1° | 180.0° |
| C07 | C06 | C05 | H051 | 179.5° | 179.9° |
| C06 | C07 | C08 | H082 | 50.6° | 150.0° |
| C06 | C07 | C08 | H081 | 168.5° | 30.0° |
| C06 | C07 | C12 | H121 | 179.2° | 180.0° |
| C10 | C09 | C08 | C07 | 169.2° | 180.0° |
| C10 | C09 | C08 | H082 | 69.7° | 60.0° |
| C10 | C09 | C08 | H081 | 48.1° | 60.0° |
| C09 | C10 | H101 | H102 | 120.0° | 120.0° |
| C09 | C10 | H101 | H103 | 120.0° | 120.0° |
| C09 | C10 | H102 | H103 | 120.0° | 120.0° |
| C09 | C08 | C07 | C12 | 111.5° | 90.0° |
| C09 | C08 | C07 | H082 | 121.1° | 120.0° |
| C09 | C08 | C07 | H081 | 121.1° | 120.0° |
| C09 | C08 | H082 | H081 | 116.7° | 120.0° |
| C08 | C09 | C10 | H101 | 179.4° | 60.0° |
| C08 | C09 | C10 | H102 | 60.6° | 180.0° |
| C08 | C09 | C10 | H103 | 59.4° | 60.0° |
| C13 | C12 | C07 | H121 | 180.0° | 179.7° |
| C13 | C12 | C07 | C08 | 179.0° | 179.7° |
| C12 | C07 | C06 | H061 | 179.0° | 180.0° |
| C12 | C07 | C08 | H082 | 127.5° | 30.0° |
| C12 | C07 | C08 | H081 | 9.6° | 150.0° |
| C07 | C12 | C13 | H131 | 179.7° | 179.7° |
| C08 | C07 | C06 | H061 | 0.8° | 0.0° |
| C07 | C08 | H082 | H081 | 116.7° | 120.0° |
| C08 | C07 | C12 | H121 | 1.0° | 0.0° |
| H051 | C05 | C06 | H061 | 0.6° | 0.1° |
| H101 | C10 | H102 | H103 | 120.0° | 120.0° |
| H121 | C12 | C13 | H131 | 0.2° | 0.0° |
