AWQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C9 | doub | 1.21Å | 1.24Å | |
| C6 | C9 | sing | 1.51Å | 1.53Å | |
| C6 | C1 | sing | 1.51Å | 1.50Å | |
| C9 | O2 | sing | 1.34Å | 1.24Å | |
| C5 | C4 | sing | 1.51Å | 1.49Å | |
| C1 | C4 | doub | 1.35Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.41Å | Aromatic |
| O4 | C11 | doub | 1.21Å | 1.25Å | |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| C11 | O3 | sing | 1.34Å | 1.25Å | |
| C10 | C7 | sing | 1.53Å | 1.53Å | |
| C4 | N1 | sing | 1.36Å | 1.37Å | Aromatic |
| C7 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | doub | 1.35Å | 1.39Å | Aromatic |
| N1 | C3 | sing | 1.36Å | 1.37Å | Aromatic |
| C3 | C8 | sing | 1.51Å | 1.49Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| O2 | H7 | sing | 0.97Å | 0.95Å | |
| O3 | H8 | sing | 0.97Å | 0.95Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C9 | C6 | 117.3° | 120.1° |
| O1 | C9 | O2 | 125.3° | 119.9° |
| C9 | C6 | C1 | 113.1° | 109.5° |
| C6 | C9 | O2 | 117.4° | 120.0° |
| C9 | C6 | H4 | 108.5° | 109.5° |
| C9 | C6 | H5 | 108.6° | 109.5° |
| C6 | C1 | C4 | 126.3° | 126.3° |
| C6 | C1 | C2 | 125.9° | 126.3° |
| C1 | C6 | H4 | 108.5° | 109.4° |
| C1 | C6 | H5 | 108.5° | 109.5° |
| C9 | O2 | H7 | 109.5° | 117.0° |
| C5 | C4 | C1 | 130.8° | 125.9° |
| C5 | C4 | N1 | 121.2° | 125.9° |
| C4 | C5 | H1 | 109.5° | 109.5° |
| C4 | C5 | H2 | 109.4° | 109.5° |
| C4 | C5 | H3 | 109.5° | 109.5° |
| C4 | C1 | C2 | 107.8° | 107.4° |
| C1 | C4 | N1 | 108.0° | 108.2° |
| C1 | C2 | C7 | 126.2° | 126.3° |
| C1 | C2 | C3 | 107.3° | 107.4° |
| O4 | C11 | C10 | 118.2° | 120.0° |
| O4 | C11 | O3 | 123.4° | 119.9° |
| C10 | C11 | O3 | 118.5° | 120.0° |
| C11 | C10 | C7 | 114.2° | 109.5° |
| C11 | C10 | H9 | 108.3° | 109.5° |
| C11 | C10 | H10 | 108.3° | 109.4° |
| C11 | O3 | H8 | 109.5° | 117.0° |
| C10 | C7 | C2 | 113.9° | 109.5° |
| C7 | C10 | H9 | 108.3° | 109.4° |
| C7 | C10 | H10 | 108.3° | 109.4° |
| C10 | C7 | H11 | 108.4° | 109.4° |
| C10 | C7 | H12 | 108.4° | 109.4° |
| C4 | N1 | C3 | 109.4° | 108.7° |
| C4 | N1 | H6 | 125.3° | 125.7° |
| C7 | C2 | C3 | 126.6° | 126.3° |
| C2 | C7 | H11 | 108.4° | 109.5° |
| C2 | C7 | H12 | 108.3° | 109.5° |
| C2 | C3 | N1 | 107.6° | 108.2° |
| C2 | C3 | C8 | 131.1° | 125.9° |
| N1 | C3 | C8 | 121.4° | 125.8° |
| C3 | N1 | H6 | 125.3° | 125.6° |
| C3 | C8 | H13 | 109.5° | 109.4° |
| C3 | C8 | H14 | 109.5° | 109.5° |
| C3 | C8 | H15 | 109.5° | 109.5° |
| H1 | C5 | H2 | 109.5° | 109.5° |
| H1 | C5 | H3 | 109.4° | 109.4° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H9 | C10 | H10 | 109.5° | 109.5° |
| H11 | C7 | H12 | 109.5° | 109.4° |
| H13 | C8 | H14 | 109.5° | 109.5° |
| H13 | C8 | H15 | 109.4° | 109.4° |
| H14 | C8 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C9 | C6 | O2 | 179.9° | 180.0° |
| O1 | C9 | C6 | C1 | 147.3° | 0.0° |
| O1 | C9 | C6 | H4 | 26.8° | 120.0° |
| O1 | C9 | C6 | H5 | 92.2° | 120.0° |
| O1 | C9 | O2 | H7 | 0.0° | 0.0° |
| C9 | C6 | C1 | H4 | 120.5° | 120.0° |
| C9 | C6 | C1 | H5 | 120.6° | 120.0° |
| C9 | C6 | C1 | C4 | 95.3° | 90.0° |
| C9 | C6 | C1 | C2 | 85.2° | 89.9° |
| C9 | C6 | H4 | H5 | 118.4° | 120.1° |
| C6 | C9 | O2 | H7 | 180.0° | 180.0° |
| C1 | C6 | C9 | O2 | 32.8° | 180.0° |
| C6 | C1 | C4 | C5 | 0.4° | 0.3° |
| C6 | C1 | C4 | C2 | 179.5° | 180.0° |
| C6 | C1 | C4 | N1 | 179.7° | 180.0° |
| C6 | C1 | C2 | C7 | 0.5° | 0.3° |
| C6 | C1 | C2 | C3 | 179.8° | 179.7° |
| C1 | C6 | H4 | H5 | 118.3° | 120.0° |
| O2 | C9 | C6 | H4 | 153.3° | 60.1° |
| O2 | C9 | C6 | H5 | 87.8° | 60.0° |
| C5 | C4 | C1 | N1 | 179.9° | 179.7° |
| C5 | C4 | C1 | C2 | 179.9° | 179.7° |
| C5 | C4 | N1 | C3 | 180.0° | 180.0° |
| C4 | C5 | H1 | H2 | 120.0° | 120.1° |
| C4 | C5 | H1 | H3 | 120.0° | 119.9° |
| C4 | C5 | H2 | H3 | 120.0° | 120.0° |
| C5 | C4 | N1 | H6 | 0.0° | 0.0° |
| C4 | C1 | C2 | C7 | 180.0° | 179.7° |
| C4 | C1 | C2 | C3 | 0.2° | 0.2° |
| C1 | C4 | N1 | C3 | 0.0° | 0.3° |
| C1 | C4 | C5 | H1 | 90.0° | 90.4° |
| C1 | C4 | C5 | H2 | 149.9° | 29.7° |
| C1 | C4 | C5 | H3 | 29.9° | 149.7° |
| C4 | C1 | C6 | H4 | 25.2° | 150.0° |
| C4 | C1 | C6 | H5 | 144.1° | 30.0° |
| C1 | C4 | N1 | H6 | 180.0° | 179.7° |
| C1 | C2 | C7 | C10 | 98.2° | 89.9° |
| C2 | C1 | C4 | N1 | 0.2° | 0.0° |
| C1 | C2 | C7 | C3 | 179.7° | 179.9° |
| C1 | C2 | C3 | N1 | 0.2° | 0.4° |
| C1 | C2 | C3 | C8 | 179.9° | 179.9° |
| C2 | C1 | C6 | H4 | 154.3° | 30.0° |
| C2 | C1 | C6 | H5 | 35.4° | 150.0° |
| C1 | C2 | C7 | H11 | 141.2° | 30.1° |
| C1 | C2 | C7 | H12 | 22.5° | 150.1° |
| O4 | C11 | C10 | O3 | 179.6° | 180.0° |
| O4 | C11 | C10 | C7 | 170.3° | 0.0° |
| O4 | C11 | O3 | H8 | 0.0° | 0.1° |
| O4 | C11 | C10 | H9 | 69.0° | 120.0° |
| O4 | C11 | C10 | H10 | 49.6° | 119.9° |
| C11 | C10 | C7 | H9 | 120.7° | 120.0° |
| C11 | C10 | C7 | H10 | 120.7° | 120.0° |
| C11 | C10 | C7 | C2 | 176.8° | 180.0° |
| C10 | C11 | O3 | H8 | 179.6° | 180.0° |
| C11 | C10 | H9 | H10 | 117.8° | 120.0° |
| C11 | C10 | C7 | H11 | 62.5° | 60.0° |
| C11 | C10 | C7 | H12 | 56.2° | 60.0° |
| O3 | C11 | C10 | C7 | 9.3° | 180.0° |
| O3 | C11 | C10 | H9 | 111.4° | 60.0° |
| O3 | C11 | C10 | H10 | 130.0° | 60.0° |
| C10 | C7 | C2 | H11 | 120.7° | 120.0° |
| C10 | C7 | C2 | H12 | 120.7° | 120.0° |
| C10 | C7 | C2 | C3 | 82.2° | 90.0° |
| C7 | C10 | H9 | H10 | 117.9° | 120.0° |
| C10 | C7 | H11 | H12 | 118.0° | 119.9° |
| C4 | N1 | C3 | C2 | 0.1° | 0.4° |
| C4 | N1 | C3 | H6 | 180.0° | 180.0° |
| C4 | N1 | C3 | C8 | 180.0° | 179.9° |
| N1 | C4 | C5 | H1 | 90.1° | 90.0° |
| N1 | C4 | C5 | H2 | 30.0° | 149.9° |
| N1 | C4 | C5 | H3 | 150.0° | 29.9° |
| C7 | C2 | C3 | N1 | 180.0° | 179.5° |
| C7 | C2 | C3 | C8 | 0.1° | 0.0° |
| C2 | C7 | C10 | H9 | 56.1° | 60.0° |
| C2 | C7 | C10 | H10 | 62.5° | 60.0° |
| C2 | C7 | H11 | H12 | 118.0° | 120.0° |
| C2 | C3 | N1 | C8 | 179.9° | 179.5° |
| C2 | C3 | N1 | H6 | 179.9° | 179.5° |
| C3 | C2 | C7 | H11 | 38.5° | 150.0° |
| C3 | C2 | C7 | H12 | 157.2° | 30.0° |
| C2 | C3 | C8 | H13 | 90.0° | 90.0° |
| C2 | C3 | C8 | H14 | 150.0° | 150.0° |
| C2 | C3 | C8 | H15 | 29.9° | 29.9° |
| N1 | C3 | C8 | H13 | 90.1° | 90.5° |
| N1 | C3 | C8 | H14 | 29.9° | 29.4° |
| N1 | C3 | C8 | H15 | 150.0° | 149.5° |
| C8 | C3 | N1 | H6 | 0.0° | 0.0° |
| C3 | C8 | H13 | H14 | 120.0° | 120.0° |
| C3 | C8 | H13 | H15 | 120.0° | 120.0° |
| C3 | C8 | H14 | H15 | 120.0° | 120.0° |
| H1 | C5 | H2 | H3 | 120.0° | 119.9° |
| H9 | C10 | C7 | H11 | 176.8° | 60.0° |
| H9 | C10 | C7 | H12 | 64.5° | 180.0° |
| H10 | C10 | C7 | H11 | 58.2° | 179.9° |
| H10 | C10 | C7 | H12 | 176.9° | 60.0° |
| H13 | C8 | H14 | H15 | 120.0° | 120.0° |
