86J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N12 | C11 | sing | 1.40Å | 1.35Å | |
| C11 | N10 | sing | 1.37Å | 1.39Å | Aromatic |
| C11 | C02 | doub | 1.36Å | 1.38Å | Aromatic |
| C09 | N10 | sing | 1.37Å | 1.38Å | Aromatic |
| C09 | C07 | doub | 1.35Å | 1.35Å | Aromatic |
| F08 | C07 | sing | 1.35Å | 1.31Å | |
| N10 | C04 | sing | 1.38Å | 1.41Å | Aromatic |
| C01 | C02 | sing | 1.51Å | 1.48Å | |
| C07 | C06 | sing | 1.41Å | 1.41Å | Aromatic |
| C02 | N03 | sing | 1.34Å | 1.37Å | Aromatic |
| C04 | N03 | doub | 1.32Å | 1.34Å | Aromatic |
| C04 | C05 | sing | 1.41Å | 1.41Å | Aromatic |
| C06 | C05 | doub | 1.36Å | 1.35Å | Aromatic |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| N12 | H122 | sing | 0.97Å | 1.00Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N12 | C11 | N10 | 119.9° | 126.4° |
| N12 | C11 | C02 | 132.6° | 126.4° |
| C11 | N12 | H122 | 109.5° | 120.0° |
| C11 | N12 | H121 | 109.4° | 120.0° |
| N10 | C11 | C02 | 107.5° | 107.1° |
| C11 | N10 | C09 | 133.0° | 132.6° |
| C11 | N10 | C04 | 105.6° | 107.0° |
| C11 | C02 | C01 | 127.8° | 125.8° |
| C11 | C02 | N03 | 109.6° | 108.6° |
| N10 | C09 | C07 | 117.1° | 120.6° |
| C09 | N10 | C04 | 121.4° | 120.3° |
| N10 | C09 | H091 | 121.5° | 119.7° |
| C09 | C07 | F08 | 118.1° | 119.9° |
| C09 | C07 | C06 | 124.0° | 120.3° |
| C07 | C09 | H091 | 121.4° | 119.8° |
| F08 | C07 | C06 | 117.9° | 119.8° |
| N10 | C04 | N03 | 110.3° | 108.1° |
| N10 | C04 | C05 | 118.9° | 119.6° |
| C01 | C02 | N03 | 122.7° | 125.7° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.4° | 109.5° |
| C02 | C01 | H013 | 109.4° | 109.4° |
| C07 | C06 | C05 | 118.3° | 119.8° |
| C07 | C06 | H061 | 120.8° | 120.1° |
| C02 | N03 | C04 | 107.1° | 109.2° |
| N03 | C04 | C05 | 130.7° | 132.3° |
| C04 | C05 | C06 | 120.2° | 119.4° |
| C04 | C05 | H051 | 119.9° | 120.3° |
| C06 | C05 | H051 | 119.9° | 120.3° |
| C05 | C06 | H061 | 120.8° | 120.1° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H122 | N12 | H121 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N12 | C11 | N10 | C02 | 179.3° | 179.7° |
| N12 | C11 | N10 | C09 | 0.1° | 0.3° |
| N12 | C11 | N10 | C04 | 178.9° | 179.7° |
| N12 | C11 | C02 | C01 | 1.1° | 0.2° |
| N12 | C11 | C02 | N03 | 178.7° | 179.7° |
| C11 | N12 | H122 | H121 | 120.0° | 179.9° |
| C11 | N10 | C09 | C04 | 179.0° | 180.0° |
| C11 | N10 | C09 | C07 | 180.0° | 180.0° |
| N10 | C11 | C02 | C01 | 179.6° | 179.9° |
| N10 | C11 | C02 | N03 | 0.6° | 0.0° |
| C11 | N10 | C04 | N03 | 0.1° | 0.0° |
| C11 | N10 | C04 | C05 | 179.5° | 180.0° |
| C11 | N10 | C09 | H091 | 0.0° | 0.1° |
| N10 | C11 | N12 | H122 | 180.0° | 0.0° |
| N10 | C11 | N12 | H121 | 60.0° | 179.9° |
| C02 | C11 | N10 | C09 | 179.5° | 180.0° |
| C02 | C11 | N10 | C04 | 0.4° | 0.0° |
| C11 | C02 | C01 | N03 | 179.8° | 179.9° |
| C11 | C02 | N03 | C04 | 0.5° | 0.0° |
| C11 | C02 | C01 | H011 | 179.7° | 90.0° |
| C11 | C02 | C01 | H012 | 59.8° | 150.0° |
| C11 | C02 | C01 | H013 | 60.2° | 30.0° |
| C02 | C11 | N12 | H122 | 0.8° | 179.6° |
| C02 | C11 | N12 | H121 | 119.1° | 0.3° |
| N10 | C09 | C07 | H091 | 180.0° | 180.0° |
| N10 | C09 | C07 | F08 | 179.7° | 180.0° |
| N10 | C09 | C07 | C06 | 0.5° | 0.0° |
| C09 | N10 | C04 | N03 | 179.3° | 180.0° |
| C09 | N10 | C04 | C05 | 1.2° | 0.0° |
| C09 | C07 | F08 | C06 | 179.8° | 180.0° |
| C07 | C09 | N10 | C04 | 1.0° | 0.0° |
| C09 | C07 | C06 | C05 | 0.3° | 0.0° |
| C09 | C07 | C06 | H061 | 179.7° | 180.0° |
| F08 | C07 | C06 | C05 | 180.0° | 180.0° |
| F08 | C07 | C06 | H061 | 0.0° | 0.0° |
| F08 | C07 | C09 | H091 | 0.3° | 0.0° |
| N10 | C04 | N03 | C02 | 0.2° | 0.0° |
| N10 | C04 | N03 | C05 | 179.4° | 180.0° |
| N10 | C04 | C05 | C06 | 0.9° | 0.0° |
| N10 | C04 | C05 | H051 | 179.1° | 180.0° |
| C04 | N10 | C09 | H091 | 179.0° | 180.0° |
| C01 | C02 | N03 | C04 | 179.7° | 179.9° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 119.9° |
| C07 | C06 | C05 | C04 | 0.4° | 0.0° |
| C07 | C06 | C05 | H061 | 180.0° | 180.0° |
| C07 | C06 | C05 | H051 | 179.5° | 180.0° |
| C06 | C07 | C09 | H091 | 179.4° | 180.0° |
| C02 | N03 | C04 | C05 | 179.1° | 180.0° |
| N03 | C02 | C01 | H011 | 0.0° | 90.0° |
| N03 | C02 | C01 | H012 | 120.0° | 30.0° |
| N03 | C02 | C01 | H013 | 120.0° | 150.0° |
| N03 | C04 | C05 | C06 | 179.8° | 180.0° |
| N03 | C04 | C05 | H051 | 0.3° | 0.0° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | H061 | 179.6° | 180.0° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H051 | C05 | C06 | H061 | 0.5° | 0.0° |
