ONQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.41Å | |
| O | C1 | sing | 1.36Å | 1.40Å | |
| C1 | C2 | doub | 1.39Å | 1.43Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.48Å | |
| C7 | N | sing | 1.35Å | 1.39Å | |
| C7 | O2 | doub | 1.22Å | 1.22Å | |
| N | C8 | sing | 1.47Å | 1.49Å | |
| O1 | C9 | doub | 1.21Å | 1.22Å | |
| C8 | C9 | sing | 1.51Å | 1.56Å | |
| C9 | N1 | sing | 1.35Å | 1.39Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 126.7° | 117.0° |
| O | C | H1 | 109.5° | 109.5° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H | 109.4° | 109.5° |
| O | C1 | C2 | 119.3° | 119.9° |
| O | C1 | C6 | 121.4° | 119.9° |
| C2 | C1 | C6 | 119.2° | 120.2° |
| C1 | C2 | C3 | 120.0° | 120.1° |
| C1 | C2 | H3 | 120.0° | 120.0° |
| C1 | C6 | C5 | 119.6° | 120.1° |
| C1 | C6 | H6 | 120.2° | 119.9° |
| C2 | C3 | C4 | 120.1° | 119.9° |
| C2 | C3 | H4 | 120.0° | 120.0° |
| C3 | C2 | H3 | 120.0° | 120.0° |
| C6 | C5 | C4 | 120.8° | 119.9° |
| C6 | C5 | H5 | 119.6° | 120.0° |
| C5 | C6 | H6 | 120.2° | 120.0° |
| C3 | C4 | C5 | 120.2° | 119.8° |
| C3 | C4 | C7 | 123.9° | 120.1° |
| C4 | C3 | H4 | 119.9° | 120.0° |
| C5 | C4 | C7 | 116.0° | 120.1° |
| C4 | C5 | H5 | 119.6° | 120.1° |
| C4 | C7 | N | 118.2° | 120.0° |
| C4 | C7 | O2 | 121.6° | 120.0° |
| N | C7 | O2 | 120.2° | 120.0° |
| C7 | N | C8 | 120.8° | 120.0° |
| C7 | N | H7 | 119.6° | 120.0° |
| N | C8 | C9 | 113.5° | 109.4° |
| N | C8 | H8 | 108.5° | 109.5° |
| N | C8 | H9 | 108.5° | 109.5° |
| C8 | N | H7 | 119.6° | 120.0° |
| O1 | C9 | C8 | 121.9° | 120.0° |
| O1 | C9 | N1 | 120.2° | 120.0° |
| C8 | C9 | N1 | 117.9° | 120.0° |
| C9 | C8 | H8 | 108.5° | 109.4° |
| C9 | C8 | H9 | 108.5° | 109.5° |
| C9 | N1 | H11 | 120.0° | 120.0° |
| C9 | N1 | H10 | 120.0° | 120.0° |
| H11 | N1 | H10 | 120.0° | 120.0° |
| H8 | C8 | H9 | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H | 109.5° | 109.5° |
| H2 | C | H | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 1.0° | 180.0° |
| C | O | C1 | C6 | 176.5° | 0.4° |
| O | C | H1 | H2 | 120.0° | 120.0° |
| O | C | H1 | H | 120.0° | 120.0° |
| O | C | H2 | H | 120.0° | 119.9° |
| O | C1 | C2 | C6 | 177.6° | 179.6° |
| O | C1 | C2 | C3 | 177.1° | 179.9° |
| O | C1 | C6 | C5 | 176.9° | 180.0° |
| O | C1 | C6 | H6 | 3.1° | 0.1° |
| O | C1 | C2 | H3 | 2.9° | 0.0° |
| C1 | O | C | H1 | 180.0° | 60.0° |
| C1 | O | C | H2 | 60.0° | 60.0° |
| C1 | O | C | H | 60.0° | 179.9° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 0.6° | 0.3° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | C6 | H6 | 179.4° | 179.7° |
| C1 | C2 | C3 | H4 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 0.5° | 0.3° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.4° | 0.0° |
| C1 | C6 | C5 | H5 | 179.7° | 180.0° |
| C6 | C1 | C2 | H3 | 179.6° | 179.7° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.3° |
| C2 | C3 | C4 | C7 | 179.2° | 180.0° |
| C6 | C5 | C4 | C3 | 0.0° | 0.3° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C7 | 179.1° | 180.0° |
| C3 | C4 | C5 | C7 | 179.1° | 179.7° |
| C3 | C4 | C7 | N | 53.9° | 0.3° |
| C3 | C4 | C7 | O2 | 128.0° | 179.7° |
| C3 | C4 | C5 | H5 | 179.9° | 179.7° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C5 | C4 | C7 | N | 127.0° | 180.0° |
| C5 | C4 | C7 | O2 | 51.0° | 0.0° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| C5 | C4 | C3 | H4 | 179.8° | 179.8° |
| C4 | C7 | N | O2 | 178.1° | 180.0° |
| C4 | C7 | N | C8 | 179.5° | 180.0° |
| C7 | C4 | C5 | H5 | 0.8° | 0.0° |
| C4 | C7 | N | H7 | 0.5° | 0.0° |
| C7 | C4 | C3 | H4 | 0.8° | 0.1° |
| C7 | N | C8 | H7 | 180.0° | 179.9° |
| C7 | N | C8 | C9 | 168.2° | 180.0° |
| C7 | N | C8 | H8 | 71.2° | 60.1° |
| C7 | N | C8 | H9 | 47.6° | 60.0° |
| O2 | C7 | N | C8 | 1.4° | 0.0° |
| O2 | C7 | N | H7 | 178.6° | 179.9° |
| N | C8 | C9 | O1 | 0.8° | 0.0° |
| N | C8 | C9 | H8 | 120.6° | 119.9° |
| N | C8 | C9 | H9 | 120.6° | 120.0° |
| N | C8 | C9 | N1 | 178.6° | 180.0° |
| N | C8 | H8 | H9 | 118.2° | 120.1° |
| O1 | C9 | C8 | N1 | 179.4° | 180.0° |
| O1 | C9 | N1 | H11 | 0.0° | 179.9° |
| O1 | C9 | N1 | H10 | 180.0° | 0.3° |
| O1 | C9 | C8 | H8 | 121.4° | 120.0° |
| O1 | C9 | C8 | H9 | 119.8° | 120.0° |
| C8 | C9 | N1 | H11 | 179.4° | 0.0° |
| C8 | C9 | N1 | H10 | 0.6° | 179.8° |
| C9 | C8 | H8 | H9 | 118.2° | 120.0° |
| C9 | C8 | N | H7 | 11.8° | 0.1° |
| C9 | N1 | H11 | H10 | 180.0° | 179.8° |
| N1 | C9 | C8 | H8 | 58.0° | 60.0° |
| N1 | C9 | C8 | H9 | 60.9° | 60.0° |
| H5 | C5 | C6 | H6 | 0.3° | 0.0° |
| H8 | C8 | N | H7 | 108.8° | 120.0° |
| H9 | C8 | N | H7 | 132.4° | 119.9° |
| H4 | C3 | C2 | H3 | 0.0° | 0.1° |
| H1 | C | H2 | H | 120.0° | 120.0° |
