JLM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.45Å | |
| C09 | C08 | doub | 1.37Å | 1.34Å | Aromatic |
| C09 | C10 | sing | 1.40Å | 1.35Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.36Å | Aromatic |
| C10 | C02 | sing | 1.46Å | 1.43Å | Aromatic |
| C10 | C05 | doub | 1.41Å | 1.42Å | Aromatic |
| C02 | C03 | doub | 1.36Å | 1.36Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.37Å | Aromatic |
| O12 | C11 | doub | 1.22Å | 1.23Å | |
| C03 | C11 | sing | 1.47Å | 1.55Å | |
| C03 | O04 | sing | 1.35Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.34Å | Aromatic |
| C05 | O04 | sing | 1.35Å | 1.35Å | Aromatic |
| C11 | O13 | sing | 1.35Å | 1.22Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| O13 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C10 | 124.9° | 127.0° |
| C01 | C02 | C03 | 127.7° | 127.0° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C08 | C09 | C10 | 118.6° | 119.7° |
| C09 | C08 | C07 | 120.9° | 120.4° |
| C09 | C08 | H081 | 119.6° | 119.8° |
| C08 | C09 | H091 | 120.7° | 120.1° |
| C09 | C10 | C02 | 134.3° | 134.2° |
| C09 | C10 | C05 | 120.5° | 120.1° |
| C10 | C09 | H091 | 120.7° | 120.2° |
| C08 | C07 | C06 | 122.5° | 120.7° |
| C08 | C07 | H071 | 118.8° | 119.6° |
| C07 | C08 | H081 | 119.5° | 119.8° |
| C02 | C10 | C05 | 105.2° | 105.8° |
| C10 | C02 | C03 | 107.4° | 106.1° |
| C10 | C05 | C06 | 120.6° | 119.1° |
| C10 | C05 | O04 | 109.8° | 107.6° |
| C02 | C03 | C11 | 126.6° | 125.1° |
| C02 | C03 | O04 | 110.0° | 109.7° |
| C07 | C06 | C05 | 116.8° | 119.9° |
| C07 | C06 | H061 | 121.6° | 120.1° |
| C06 | C07 | H071 | 118.7° | 119.6° |
| O12 | C11 | C03 | 119.5° | 120.0° |
| O12 | C11 | O13 | 126.5° | 120.0° |
| C11 | C03 | O04 | 123.4° | 125.1° |
| C03 | C11 | O13 | 114.0° | 120.0° |
| C03 | O04 | C05 | 107.7° | 110.9° |
| C06 | C05 | O04 | 129.6° | 133.3° |
| C05 | C06 | H061 | 121.6° | 120.0° |
| C11 | O13 | H1 | 109.5° | 117.0° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C10 | C09 | 0.7° | 0.3° |
| C01 | C02 | C10 | C03 | 179.7° | 180.0° |
| C01 | C02 | C10 | C05 | 179.8° | 180.0° |
| C01 | C02 | C03 | C11 | 0.9° | 0.1° |
| C01 | C02 | C03 | O04 | 179.8° | 180.0° |
| C02 | C01 | H011 | H012 | 120.0° | 119.9° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C08 | C09 | C10 | H091 | 180.0° | 179.6° |
| C09 | C08 | C07 | H081 | 180.0° | 179.9° |
| C08 | C09 | C10 | C02 | 179.1° | 179.9° |
| C08 | C09 | C10 | C05 | 0.3° | 0.5° |
| C09 | C08 | C07 | C06 | 0.8° | 0.1° |
| C09 | C08 | C07 | H071 | 179.2° | 179.8° |
| C10 | C09 | C08 | C07 | 0.8° | 0.4° |
| C09 | C10 | C02 | C05 | 179.5° | 179.7° |
| C09 | C10 | C02 | C03 | 179.7° | 179.7° |
| C09 | C10 | C05 | C06 | 1.6° | 0.3° |
| C09 | C10 | C05 | O04 | 179.3° | 179.8° |
| C10 | C09 | C08 | H081 | 179.2° | 179.8° |
| C08 | C07 | C06 | H071 | 180.0° | 179.9° |
| C08 | C07 | C06 | C05 | 0.4° | 0.1° |
| C08 | C07 | C06 | H061 | 179.6° | 180.0° |
| C07 | C08 | C09 | H091 | 179.2° | 180.0° |
| C10 | C02 | C03 | C11 | 179.5° | 180.0° |
| C10 | C02 | C03 | O04 | 0.5° | 0.0° |
| C02 | C10 | C05 | C06 | 178.0° | 180.0° |
| C02 | C10 | C05 | O04 | 0.3° | 0.0° |
| C10 | C02 | C01 | H011 | 89.8° | 90.0° |
| C10 | C02 | C01 | H012 | 150.2° | 150.0° |
| C10 | C02 | C01 | H013 | 30.2° | 30.0° |
| C02 | C10 | C09 | H091 | 0.8° | 0.3° |
| C05 | C10 | C02 | C03 | 0.1° | 0.0° |
| C10 | C05 | C06 | C07 | 1.6° | 0.0° |
| C10 | C05 | O04 | C03 | 0.6° | 0.0° |
| C10 | C05 | C06 | O04 | 177.2° | 180.0° |
| C10 | C05 | C06 | H061 | 178.4° | 180.0° |
| C05 | C10 | C09 | H091 | 179.7° | 180.0° |
| C02 | C03 | C11 | O12 | 38.7° | 0.0° |
| C02 | C03 | C11 | O04 | 178.8° | 179.9° |
| C02 | C03 | O04 | C05 | 0.7° | 0.0° |
| C02 | C03 | C11 | O13 | 140.3° | 179.9° |
| C03 | C02 | C01 | H011 | 89.8° | 89.9° |
| C03 | C02 | C01 | H012 | 30.2° | 30.0° |
| C03 | C02 | C01 | H013 | 150.2° | 150.1° |
| C07 | C06 | C05 | H061 | 180.0° | 180.0° |
| C07 | C06 | C05 | O04 | 178.8° | 180.0° |
| C06 | C07 | C08 | H081 | 179.2° | 180.0° |
| O12 | C11 | C03 | O13 | 179.0° | 179.9° |
| O12 | C11 | C03 | O04 | 142.5° | 179.9° |
| O12 | C11 | O13 | H1 | 0.0° | 0.1° |
| C11 | C03 | O04 | C05 | 179.7° | 179.9° |
| C03 | C11 | O13 | H1 | 179.0° | 180.0° |
| C03 | O04 | C05 | C06 | 178.1° | 180.0° |
| O04 | C03 | C11 | O13 | 38.5° | 0.1° |
| C05 | C06 | C07 | H071 | 179.6° | 180.0° |
| O04 | C05 | C06 | H061 | 1.2° | 0.0° |
| H011 | C01 | H012 | H013 | 120.0° | 120.1° |
| H061 | C06 | C07 | H071 | 0.4° | 0.0° |
| H071 | C07 | C08 | H081 | 0.8° | 0.0° |
| H081 | C08 | C09 | H091 | 0.8° | 0.2° |
