JMD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N11 | C10 | trip | 1.14Å | 1.10Å | |
| C06 | C05 | doub | 1.38Å | 1.26Å | Aromatic |
| C06 | C07 | sing | 1.40Å | 1.44Å | Aromatic |
| C10 | C07 | sing | 1.43Å | 1.31Å | |
| C05 | C04 | sing | 1.38Å | 1.32Å | Aromatic |
| C07 | C08 | doub | 1.40Å | 1.36Å | Aromatic |
| C04 | C09 | doub | 1.38Å | 1.35Å | Aromatic |
| C04 | C03 | sing | 1.51Å | 1.56Å | |
| C08 | C09 | sing | 1.38Å | 1.30Å | Aromatic |
| C02 | O01 | sing | 1.43Å | 1.29Å | |
| C02 | C03 | sing | 1.53Å | 1.55Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N11 | C10 | C07 | 177.8° | 180.0° |
| C05 | C06 | C07 | 119.1° | 119.8° |
| C06 | C05 | C04 | 123.8° | 120.1° |
| C06 | C05 | H051 | 118.1° | 119.9° |
| C05 | C06 | H061 | 120.5° | 120.1° |
| C06 | C07 | C10 | 119.7° | 120.1° |
| C06 | C07 | C08 | 117.4° | 119.7° |
| C07 | C06 | H061 | 120.4° | 120.1° |
| C10 | C07 | C08 | 123.0° | 120.2° |
| C05 | C04 | C09 | 117.9° | 120.3° |
| C05 | C04 | C03 | 119.9° | 119.8° |
| C04 | C05 | H051 | 118.1° | 120.0° |
| C07 | C08 | C09 | 119.0° | 119.8° |
| C07 | C08 | H081 | 120.5° | 120.0° |
| C09 | C04 | C03 | 122.1° | 119.9° |
| C04 | C09 | C08 | 122.8° | 120.2° |
| C04 | C09 | H091 | 118.6° | 120.0° |
| C04 | C03 | C02 | 110.6° | 109.5° |
| C04 | C03 | H032 | 109.2° | 109.4° |
| C04 | C03 | H031 | 109.2° | 109.5° |
| C09 | C08 | H081 | 120.5° | 120.1° |
| C08 | C09 | H091 | 118.6° | 119.9° |
| O01 | C02 | C03 | 112.7° | 109.4° |
| C02 | O01 | H011 | 109.5° | 114.0° |
| O01 | C02 | H021 | 108.7° | 109.5° |
| O01 | C02 | H022 | 108.7° | 109.5° |
| C03 | C02 | H021 | 108.6° | 109.4° |
| C03 | C02 | H022 | 108.6° | 109.4° |
| C02 | C03 | H032 | 109.2° | 109.5° |
| C02 | C03 | H031 | 109.2° | 109.5° |
| H021 | C02 | H022 | 109.5° | 109.5° |
| H032 | C03 | H031 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N11 | C10 | C07 | C06 | 5.7° | 72.0° |
| N11 | C10 | C07 | C08 | 173.5° | 108.0° |
| C05 | C06 | C07 | H061 | 180.0° | 180.0° |
| C05 | C06 | C07 | C10 | 179.6° | 180.0° |
| C06 | C05 | C04 | H051 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 0.4° | 0.1° |
| C06 | C05 | C04 | C09 | 0.8° | 0.1° |
| C06 | C05 | C04 | C03 | 178.8° | 179.7° |
| C06 | C07 | C10 | C08 | 179.2° | 180.0° |
| C07 | C06 | C05 | C04 | 0.7° | 0.1° |
| C06 | C07 | C08 | C09 | 0.3° | 0.1° |
| C07 | C06 | C05 | H051 | 179.3° | 180.0° |
| C06 | C07 | C08 | H081 | 179.8° | 180.0° |
| C10 | C07 | C08 | C09 | 179.5° | 180.0° |
| C10 | C07 | C06 | H061 | 0.3° | 0.0° |
| C10 | C07 | C08 | H081 | 0.5° | 0.0° |
| C05 | C04 | C09 | C03 | 177.9° | 179.6° |
| C05 | C04 | C09 | C08 | 0.7° | 0.1° |
| C05 | C04 | C03 | C02 | 81.9° | 89.7° |
| C05 | C04 | C03 | H032 | 158.0° | 150.3° |
| C05 | C04 | C03 | H031 | 38.3° | 30.3° |
| C04 | C05 | C06 | H061 | 179.3° | 179.9° |
| C05 | C04 | C09 | H091 | 179.3° | 179.8° |
| C07 | C08 | C09 | C04 | 0.4° | 0.1° |
| C07 | C08 | C09 | H081 | 180.0° | 180.0° |
| C08 | C07 | C06 | H061 | 179.6° | 180.0° |
| C07 | C08 | C09 | H091 | 179.6° | 179.8° |
| C04 | C09 | C08 | H091 | 180.0° | 179.8° |
| C09 | C04 | C03 | C02 | 96.0° | 89.9° |
| C09 | C04 | C03 | H032 | 24.1° | 30.0° |
| C09 | C04 | C03 | H031 | 143.8° | 150.0° |
| C09 | C04 | C05 | H051 | 179.2° | 180.0° |
| C04 | C09 | C08 | H081 | 179.6° | 180.0° |
| C03 | C04 | C09 | C08 | 178.6° | 179.7° |
| C04 | C03 | C02 | O01 | 163.4° | 180.0° |
| C04 | C03 | C02 | H032 | 120.1° | 119.9° |
| C04 | C03 | C02 | H031 | 120.2° | 120.0° |
| C04 | C03 | C02 | H021 | 76.1° | 60.0° |
| C04 | C03 | C02 | H022 | 42.9° | 59.9° |
| C04 | C03 | H032 | H031 | 119.5° | 120.0° |
| C03 | C04 | C05 | H051 | 1.2° | 0.4° |
| C03 | C04 | C09 | H091 | 1.4° | 0.1° |
| O01 | C02 | C03 | H021 | 120.5° | 120.0° |
| O01 | C02 | C03 | H022 | 120.5° | 120.0° |
| O01 | C02 | H021 | H022 | 118.6° | 120.1° |
| O01 | C02 | C03 | H032 | 76.5° | 60.0° |
| O01 | C02 | C03 | H031 | 43.2° | 60.0° |
| C03 | C02 | O01 | H011 | 180.0° | 180.0° |
| C03 | C02 | H021 | H022 | 118.5° | 119.9° |
| C02 | C03 | H032 | H031 | 119.5° | 120.0° |
| H011 | O01 | C02 | H021 | 59.6° | 60.0° |
| H011 | O01 | C02 | H022 | 59.5° | 60.1° |
| H021 | C02 | C03 | H032 | 44.0° | 180.0° |
| H021 | C02 | C03 | H031 | 163.7° | 60.0° |
| H022 | C02 | C03 | H032 | 163.0° | 60.0° |
| H022 | C02 | C03 | H031 | 77.3° | 180.0° |
| H051 | C05 | C06 | H061 | 0.7° | 0.0° |
| H081 | C08 | C09 | H091 | 0.4° | 0.2° |
