3AQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C07 | sing | 1.36Å | 1.39Å | |
| C07 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| C07 | C04 | sing | 1.39Å | 1.41Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C01 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C | doub | 1.38Å | 1.40Å | Aromatic |
| C01 | C | sing | 1.38Å | 1.40Å | Aromatic |
| C | C05 | sing | 1.51Å | 1.51Å | |
| C05 | C06 | sing | 1.47Å | 1.48Å | |
| C06 | N | trip | 1.14Å | 1.14Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C03 | H3 | sing | 1.08Å | 1.08Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| O | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C07 | C02 | 117.2° | 120.1° |
| O | C07 | C04 | 123.4° | 120.0° |
| C07 | O | H7 | 109.5° | 114.1° |
| C02 | C07 | C04 | 119.4° | 119.9° |
| C07 | C02 | C03 | 119.2° | 120.0° |
| C07 | C02 | H2 | 120.4° | 119.9° |
| C07 | C04 | C01 | 121.3° | 119.9° |
| C07 | C04 | H4 | 119.4° | 120.0° |
| C02 | C03 | C | 121.9° | 120.0° |
| C03 | C02 | H2 | 120.4° | 120.1° |
| C02 | C03 | H3 | 119.0° | 120.0° |
| C04 | C01 | C | 119.2° | 120.1° |
| C04 | C01 | H1 | 120.4° | 119.9° |
| C01 | C04 | H4 | 119.4° | 120.0° |
| C03 | C | C01 | 119.0° | 120.1° |
| C03 | C | C05 | 115.7° | 119.9° |
| C | C03 | H3 | 119.0° | 120.0° |
| C01 | C | C05 | 125.3° | 120.0° |
| C | C01 | H1 | 120.4° | 120.0° |
| C | C05 | C06 | 114.6° | 109.5° |
| C | C05 | H5 | 108.2° | 109.5° |
| C | C05 | H6 | 108.2° | 109.5° |
| C05 | C06 | N | 174.7° | 180.0° |
| C06 | C05 | H5 | 108.2° | 109.5° |
| C06 | C05 | H6 | 108.2° | 109.5° |
| H5 | C05 | H6 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C07 | C02 | C04 | 179.8° | 180.0° |
| O | C07 | C02 | C03 | 179.9° | 179.8° |
| O | C07 | C04 | C01 | 179.5° | 180.0° |
| O | C07 | C02 | H2 | 0.1° | 0.3° |
| O | C07 | C04 | H4 | 0.6° | 0.0° |
| C07 | C02 | C03 | H2 | 180.0° | 179.5° |
| C02 | C07 | C04 | C01 | 0.3° | 0.0° |
| C07 | C02 | C03 | C | 0.9° | 0.4° |
| C07 | C02 | C03 | H3 | 179.1° | 179.5° |
| C02 | C07 | C04 | H4 | 179.6° | 180.0° |
| C02 | C07 | O | H7 | 180.0° | 90.0° |
| C04 | C07 | C02 | C03 | 0.3° | 0.2° |
| C07 | C04 | C01 | H4 | 180.0° | 180.0° |
| C07 | C04 | C01 | C | 0.3° | 0.0° |
| C07 | C04 | C01 | H1 | 179.7° | 179.7° |
| C04 | C07 | C02 | H2 | 179.7° | 179.7° |
| C04 | C07 | O | H7 | 0.2° | 90.0° |
| C02 | C03 | C | H3 | 180.0° | 179.9° |
| C02 | C03 | C | C01 | 0.9° | 0.4° |
| C02 | C03 | C | C05 | 179.2° | 179.5° |
| C04 | C01 | C | C03 | 0.2° | 0.2° |
| C04 | C01 | C | H1 | 180.0° | 179.8° |
| C04 | C01 | C | C05 | 178.4° | 179.8° |
| C03 | C | C01 | C05 | 178.2° | 179.9° |
| C03 | C | C05 | C06 | 155.6° | 90.0° |
| C03 | C | C01 | H1 | 179.8° | 180.0° |
| C | C03 | C02 | H2 | 179.1° | 179.9° |
| C03 | C | C05 | H5 | 34.9° | 149.9° |
| C03 | C | C05 | H6 | 83.6° | 30.0° |
| C01 | C | C05 | C06 | 26.1° | 90.0° |
| C01 | C | C03 | H3 | 179.1° | 179.5° |
| C | C01 | C04 | H4 | 179.6° | 180.0° |
| C01 | C | C05 | H5 | 146.9° | 30.0° |
| C01 | C | C05 | H6 | 94.6° | 149.9° |
| C | C05 | C06 | H5 | 120.7° | 120.0° |
| C | C05 | C06 | H6 | 120.7° | 120.0° |
| C | C05 | C06 | N | 40.2° | 33.0° |
| C05 | C | C01 | H1 | 1.6° | 0.0° |
| C05 | C | C03 | H3 | 0.8° | 0.5° |
| C | C05 | H5 | H6 | 117.7° | 120.0° |
| C06 | C05 | H5 | H6 | 117.7° | 120.0° |
| N | C06 | C05 | H5 | 161.0° | 87.0° |
| N | C06 | C05 | H6 | 80.5° | 153.1° |
| H1 | C01 | C04 | H4 | 0.4° | 0.2° |
| H2 | C02 | C03 | H3 | 0.8° | 0.0° |
