NYQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C2 | sing | 1.51Å | 1.50Å | |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.39Å | 1.38Å | Aromatic |
| O | C4 | doub | 1.21Å | 1.23Å | |
| BR | C | sing | 1.89Å | 1.90Å | |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | N | sing | 1.34Å | 1.36Å | |
| C | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| N | C3 | sing | 1.40Å | 1.39Å | |
| C3 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| N | H6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C5 | C4 | 103.1° | 104.1° |
| C5 | C2 | C1 | 131.8° | 132.8° |
| C5 | C2 | C3 | 108.1° | 106.4° |
| C2 | C5 | H2 | 111.1° | 110.5° |
| C2 | C5 | H3 | 111.0° | 110.5° |
| C5 | C4 | O | 126.8° | 126.4° |
| C5 | C4 | N | 107.7° | 107.1° |
| C4 | C5 | H2 | 111.0° | 110.5° |
| C4 | C5 | H3 | 111.0° | 110.5° |
| C2 | C1 | C | 118.3° | 119.9° |
| C1 | C2 | C3 | 119.9° | 120.8° |
| C2 | C1 | H1 | 120.8° | 120.0° |
| C1 | C | BR | 118.8° | 120.1° |
| C1 | C | C7 | 122.1° | 119.8° |
| C | C1 | H1 | 120.8° | 120.0° |
| O | C4 | N | 125.4° | 126.5° |
| BR | C | C7 | 119.1° | 120.1° |
| C2 | C3 | N | 109.3° | 110.2° |
| C2 | C3 | C6 | 121.5° | 119.0° |
| C4 | N | C3 | 111.7° | 112.3° |
| C4 | N | H6 | 124.2° | 123.8° |
| C | C7 | C6 | 119.6° | 120.4° |
| C | C7 | H5 | 120.2° | 119.8° |
| N | C3 | C6 | 129.1° | 130.9° |
| C3 | N | H6 | 124.1° | 123.9° |
| C3 | C6 | C7 | 118.5° | 120.2° |
| C3 | C6 | H4 | 120.8° | 119.9° |
| C7 | C6 | H4 | 120.8° | 119.9° |
| C6 | C7 | H5 | 120.2° | 119.8° |
| H2 | C5 | H3 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C5 | C4 | H2 | 119.0° | 118.7° |
| C2 | C5 | C4 | H3 | 119.0° | 118.7° |
| C5 | C2 | C1 | C3 | 174.2° | 180.0° |
| C5 | C2 | C1 | C | 172.6° | 180.0° |
| C2 | C5 | C4 | O | 176.2° | 180.0° |
| C2 | C5 | C4 | N | 1.3° | 0.0° |
| C5 | C2 | C3 | N | 0.8° | 0.0° |
| C5 | C2 | C3 | C6 | 176.1° | 180.0° |
| C5 | C2 | C1 | H1 | 7.5° | 0.3° |
| C2 | C5 | H2 | H3 | 123.0° | 122.7° |
| C4 | C5 | C2 | C1 | 176.0° | 180.0° |
| C5 | C4 | O | N | 177.0° | 179.9° |
| C4 | C5 | C2 | C3 | 1.2° | 0.0° |
| C5 | C4 | N | C3 | 0.9° | 0.1° |
| C4 | C5 | H2 | H3 | 122.9° | 122.6° |
| C5 | C4 | N | H6 | 179.1° | 180.0° |
| C2 | C1 | C | H1 | 180.0° | 179.7° |
| C2 | C1 | C | BR | 174.9° | 180.0° |
| C2 | C1 | C | C7 | 2.7° | 0.0° |
| C1 | C2 | C3 | N | 176.3° | 180.0° |
| C1 | C2 | C3 | C6 | 0.7° | 0.0° |
| C1 | C2 | C5 | H2 | 57.0° | 61.4° |
| C1 | C2 | C5 | H3 | 65.1° | 61.4° |
| C1 | C | BR | C7 | 177.7° | 180.0° |
| C | C1 | C2 | C3 | 1.7° | 0.0° |
| C1 | C | C7 | C6 | 1.4° | 0.1° |
| C1 | C | C7 | H5 | 178.6° | 180.0° |
| O | C4 | N | C3 | 176.6° | 180.0° |
| O | C4 | C5 | H2 | 64.8° | 61.3° |
| O | C4 | C5 | H3 | 57.2° | 61.3° |
| O | C4 | N | H6 | 3.4° | 0.1° |
| BR | C | C7 | C6 | 176.3° | 180.0° |
| BR | C | C1 | H1 | 5.1° | 0.3° |
| BR | C | C7 | H5 | 3.7° | 0.0° |
| C2 | C3 | N | C4 | 0.1° | 0.1° |
| C2 | C3 | N | C6 | 176.6° | 179.9° |
| C2 | C3 | C6 | C7 | 2.0° | 0.0° |
| C3 | C2 | C1 | H1 | 178.3° | 179.7° |
| C3 | C2 | C5 | H2 | 117.7° | 118.6° |
| C3 | C2 | C5 | H3 | 120.2° | 118.6° |
| C2 | C3 | C6 | H4 | 178.0° | 179.9° |
| C2 | C3 | N | H6 | 179.9° | 180.0° |
| C4 | N | C3 | H6 | 180.0° | 179.9° |
| C4 | N | C3 | C6 | 176.7° | 180.0° |
| N | C4 | C5 | H2 | 117.7° | 118.6° |
| N | C4 | C5 | H3 | 120.2° | 118.7° |
| C | C7 | C6 | C3 | 1.0° | 0.1° |
| C | C7 | C6 | H5 | 180.0° | 179.9° |
| C7 | C | C1 | H1 | 177.3° | 179.6° |
| C | C7 | C6 | H4 | 179.0° | 179.9° |
| N | C3 | C6 | C7 | 174.2° | 180.0° |
| N | C3 | C6 | H4 | 5.7° | 0.0° |
| C3 | C6 | C7 | H4 | 180.0° | 180.0° |
| C3 | C6 | C7 | H5 | 179.0° | 180.0° |
| C6 | C3 | N | H6 | 3.3° | 0.1° |
| H4 | C6 | C7 | H5 | 1.0° | 0.0° |
