J9N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N11 | N10 | sing | 1.40Å | 1.34Å | Aromatic |
| N11 | C02 | sing | 1.36Å | 1.34Å | Aromatic |
| N10 | C04 | doub | 1.32Å | 1.33Å | Aromatic |
| C02 | N01 | sing | 1.39Å | 1.42Å | |
| C02 | C03 | doub | 1.36Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.41Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.48Å | 1.37Å | |
| C05 | C09 | doub | 1.35Å | 1.40Å | Aromatic |
| C05 | S06 | sing | 1.76Å | 1.72Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| S06 | C07 | sing | 1.76Å | 1.72Å | Aromatic |
| C08 | C07 | doub | 1.34Å | 1.39Å | Aromatic |
| N01 | H1 | sing | 0.97Å | 1.00Å | |
| N01 | H2 | sing | 0.97Å | 1.00Å | |
| C03 | H3 | sing | 1.08Å | 1.08Å | |
| C07 | H4 | sing | 1.08Å | 1.08Å | |
| C08 | H5 | sing | 1.08Å | 1.08Å | |
| C09 | H6 | sing | 1.08Å | 1.08Å | |
| N11 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N10 | N11 | C02 | 110.0° | 108.1° |
| N11 | N10 | C04 | 108.5° | 108.3° |
| N10 | N11 | H7 | 125.0° | 126.0° |
| N11 | C02 | N01 | 123.5° | 126.2° |
| N11 | C02 | C03 | 107.3° | 107.7° |
| C02 | N11 | H7 | 125.0° | 125.9° |
| N10 | C04 | C03 | 108.6° | 108.1° |
| N10 | C04 | C05 | 124.1° | 125.9° |
| N01 | C02 | C03 | 129.2° | 126.2° |
| C02 | N01 | H1 | 109.5° | 120.0° |
| C02 | N01 | H2 | 109.4° | 120.0° |
| C02 | C03 | C04 | 105.6° | 107.8° |
| C02 | C03 | H3 | 127.2° | 126.1° |
| C03 | C04 | C05 | 127.3° | 126.0° |
| C04 | C03 | H3 | 127.2° | 126.1° |
| C04 | C05 | C09 | 127.5° | 125.2° |
| C04 | C05 | S06 | 124.5° | 125.3° |
| C09 | C05 | S06 | 108.0° | 109.5° |
| C05 | C09 | C08 | 113.0° | 114.7° |
| C05 | C09 | H6 | 123.5° | 122.7° |
| C05 | S06 | C07 | 96.1° | 91.0° |
| C09 | C08 | C07 | 116.4° | 115.0° |
| C09 | C08 | H5 | 121.8° | 122.5° |
| C08 | C09 | H6 | 123.5° | 122.6° |
| S06 | C07 | C08 | 106.4° | 109.7° |
| S06 | C07 | H4 | 126.8° | 125.2° |
| C08 | C07 | H4 | 126.8° | 125.1° |
| C07 | C08 | H5 | 121.8° | 122.4° |
| H1 | N01 | H2 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N10 | N11 | C02 | H7 | 180.0° | 179.6° |
| N10 | N11 | C02 | N01 | 179.8° | 179.9° |
| N10 | N11 | C02 | C03 | 0.1° | 0.4° |
| N11 | N10 | C04 | C03 | 0.6° | 0.2° |
| N11 | N10 | C04 | C05 | 178.4° | 179.8° |
| C02 | N11 | N10 | C04 | 0.3° | 0.4° |
| N11 | C02 | N01 | C03 | 179.6° | 179.6° |
| N11 | C02 | C03 | C04 | 0.4° | 0.2° |
| N11 | C02 | N01 | H1 | 180.0° | 179.7° |
| N11 | C02 | N01 | H2 | 60.0° | 0.6° |
| N11 | C02 | C03 | H3 | 179.6° | 179.8° |
| N10 | C04 | C03 | C02 | 0.6° | 0.0° |
| N10 | C04 | C03 | C05 | 177.7° | 180.0° |
| N10 | C04 | C05 | C09 | 7.3° | 0.1° |
| N10 | C04 | C05 | S06 | 175.5° | 179.7° |
| N10 | C04 | C03 | H3 | 179.4° | 180.0° |
| C04 | N10 | N11 | H7 | 179.7° | 180.0° |
| N01 | C02 | C03 | C04 | 179.9° | 179.9° |
| C02 | N01 | H1 | H2 | 120.0° | 179.7° |
| N01 | C02 | C03 | H3 | 0.1° | 0.1° |
| N01 | C02 | N11 | H7 | 0.3° | 0.3° |
| C02 | C03 | C04 | H3 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 178.3° | 180.0° |
| C03 | C02 | N01 | H1 | 0.4° | 0.0° |
| C03 | C02 | N01 | H2 | 120.4° | 179.7° |
| C03 | C02 | N11 | H7 | 179.9° | 180.0° |
| C03 | C04 | C05 | C09 | 170.1° | 180.0° |
| C03 | C04 | C05 | S06 | 7.1° | 0.4° |
| C04 | C05 | C09 | S06 | 177.6° | 179.7° |
| C04 | C05 | C09 | C08 | 178.4° | 179.8° |
| C04 | C05 | S06 | C07 | 177.7° | 179.9° |
| C05 | C04 | C03 | H3 | 1.7° | 0.0° |
| C04 | C05 | C09 | H6 | 1.6° | 0.0° |
| C05 | C09 | C08 | H6 | 180.0° | 179.8° |
| C09 | C05 | S06 | C07 | 0.0° | 0.2° |
| C05 | C09 | C08 | C07 | 1.6° | 0.5° |
| C05 | C09 | C08 | H5 | 178.4° | 179.8° |
| S06 | C05 | C09 | C08 | 0.8° | 0.5° |
| C05 | S06 | C07 | C08 | 0.8° | 0.0° |
| C05 | S06 | C07 | H4 | 179.2° | 180.0° |
| S06 | C05 | C09 | H6 | 179.2° | 179.7° |
| C09 | C08 | C07 | S06 | 1.5° | 0.3° |
| C09 | C08 | C07 | H5 | 180.0° | 179.7° |
| C09 | C08 | C07 | H4 | 178.5° | 179.8° |
| S06 | C07 | C08 | H4 | 180.0° | 179.9° |
| S06 | C07 | C08 | H5 | 178.5° | 180.0° |
| C07 | C08 | C09 | H6 | 178.4° | 179.7° |
| H4 | C07 | C08 | H5 | 1.4° | 0.0° |
| H5 | C08 | C09 | H6 | 1.6° | 0.0° |






