QJW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C11 | doub | 1.21Å | 1.26Å | |
| O5 | C11 | sing | 1.34Å | 1.26Å | |
| C11 | C10 | sing | 1.51Å | 1.53Å | |
| C10 | C8 | sing | 1.53Å | 1.53Å | |
| C10 | N1 | sing | 1.47Å | 1.45Å | |
| O7 | N2 | doub | 1.22Å | 1.40Å | |
| C8 | O1 | sing | 1.43Å | 1.40Å | |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| O1 | C7 | sing | 1.43Å | 1.40Å | |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C5 | sing | 1.48Å | 1.45Å | |
| N2 | O6 | doub | 1.22Å | 1.40Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| O2 | C9 | doub | 1.21Å | 1.26Å | |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C9 | O3 | sing | 1.34Å | 1.26Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| O3 | H12 | sing | 0.97Å | 0.95Å | |
| O5 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C11 | O5 | 119.3° | 120.0° |
| O4 | C11 | C10 | 119.6° | 120.0° |
| O5 | C11 | C10 | 121.0° | 120.0° |
| C11 | O5 | H13 | 109.5° | 117.0° |
| C11 | C10 | C8 | 111.3° | 109.5° |
| C11 | C10 | N1 | 109.7° | 109.4° |
| C11 | C10 | H8 | 107.0° | 109.5° |
| C8 | C10 | N1 | 113.6° | 109.5° |
| C10 | C8 | O1 | 113.8° | 109.5° |
| C10 | C8 | C9 | 113.6° | 109.5° |
| C10 | C8 | H7 | 105.8° | 109.5° |
| C8 | C10 | H8 | 107.0° | 109.5° |
| C10 | N1 | H1 | 109.5° | 111.0° |
| C10 | N1 | H2 | 109.5° | 111.0° |
| N1 | C10 | H8 | 108.0° | 109.4° |
| O7 | N2 | C5 | 119.6° | 120.0° |
| O7 | N2 | O6 | 119.9° | 120.0° |
| O1 | C8 | C9 | 110.0° | 109.4° |
| C8 | O1 | C7 | 115.2° | 114.0° |
| O1 | C8 | H7 | 107.3° | 109.5° |
| C8 | C9 | O2 | 119.0° | 120.0° |
| C8 | C9 | O3 | 121.6° | 120.0° |
| C9 | C8 | H7 | 105.8° | 109.4° |
| O1 | C7 | C6 | 106.9° | 109.5° |
| O1 | C7 | H5 | 110.1° | 109.5° |
| O1 | C7 | H6 | 110.1° | 109.4° |
| C3 | C4 | C5 | 120.0° | 120.0° |
| C4 | C3 | C2 | 120.1° | 120.0° |
| C3 | C4 | H4 | 120.0° | 120.0° |
| C4 | C3 | H11 | 119.9° | 120.0° |
| C4 | C5 | N2 | 119.7° | 120.0° |
| C4 | C5 | C6 | 119.8° | 120.0° |
| C5 | C4 | H4 | 120.0° | 120.1° |
| C3 | C2 | C1 | 119.9° | 120.0° |
| C3 | C2 | H10 | 120.0° | 120.0° |
| C2 | C3 | H11 | 119.9° | 120.0° |
| C5 | N2 | O6 | 120.5° | 120.0° |
| N2 | C5 | C6 | 120.6° | 120.0° |
| C5 | C6 | C1 | 120.2° | 120.0° |
| C5 | C6 | C7 | 120.4° | 120.0° |
| C2 | C1 | C6 | 119.9° | 120.0° |
| C2 | C1 | H9 | 120.0° | 120.0° |
| C1 | C2 | H10 | 120.0° | 120.0° |
| O2 | C9 | O3 | 119.4° | 120.0° |
| C1 | C6 | C7 | 119.4° | 120.0° |
| C6 | C1 | H9 | 120.0° | 120.0° |
| C6 | C7 | H5 | 110.1° | 109.5° |
| C6 | C7 | H6 | 110.1° | 109.5° |
| C9 | O3 | H12 | 109.5° | 117.0° |
| H1 | N1 | H2 | 109.4° | 111.0° |
| H5 | C7 | H6 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C11 | O5 | C10 | 179.6° | 180.0° |
| O4 | C11 | C10 | C8 | 135.8° | 100.0° |
| O4 | C11 | C10 | N1 | 97.7° | 20.0° |
| O4 | C11 | C10 | H8 | 19.2° | 140.0° |
| O4 | C11 | O5 | H13 | 0.0° | 0.0° |
| O5 | C11 | C10 | C8 | 44.6° | 80.0° |
| O5 | C11 | C10 | N1 | 81.9° | 160.0° |
| O5 | C11 | C10 | H8 | 161.2° | 40.1° |
| C11 | C10 | C8 | N1 | 124.4° | 120.0° |
| C11 | C10 | C8 | H8 | 116.6° | 120.0° |
| C11 | C10 | N1 | H8 | 116.3° | 120.0° |
| C11 | C10 | C8 | O1 | 52.5° | 55.0° |
| C11 | C10 | C8 | C9 | 179.4° | 175.0° |
| C11 | C10 | N1 | H1 | 180.0° | 60.0° |
| C11 | C10 | N1 | H2 | 60.0° | 176.0° |
| C11 | C10 | C8 | H7 | 65.0° | 65.0° |
| C10 | C11 | O5 | H13 | 179.6° | 179.9° |
| C8 | C10 | N1 | H8 | 118.4° | 120.0° |
| C10 | C8 | O1 | C9 | 128.7° | 120.0° |
| C10 | C8 | O1 | H7 | 116.7° | 120.0° |
| C10 | C8 | C9 | H7 | 115.6° | 120.0° |
| C10 | C8 | O1 | C7 | 68.5° | 150.0° |
| C10 | C8 | C9 | O2 | 143.1° | 119.9° |
| C10 | C8 | C9 | O3 | 37.4° | 59.9° |
| C8 | C10 | N1 | H1 | 54.7° | 60.0° |
| C8 | C10 | N1 | H2 | 174.7° | 64.0° |
| N1 | C10 | C8 | O1 | 71.9° | 65.0° |
| N1 | C10 | C8 | C9 | 55.0° | 55.0° |
| C10 | N1 | H1 | H2 | 120.0° | 123.9° |
| N1 | C10 | C8 | H7 | 170.6° | 175.0° |
| O7 | N2 | C5 | C4 | 52.2° | 180.0° |
| O7 | N2 | C5 | O6 | 179.7° | 179.9° |
| O7 | N2 | C5 | C6 | 127.7° | 0.1° |
| O1 | C8 | C9 | H7 | 115.6° | 120.0° |
| O1 | C8 | C9 | O2 | 88.0° | 0.1° |
| C8 | O1 | C7 | C6 | 165.3° | 180.0° |
| O1 | C8 | C9 | O3 | 91.4° | 180.0° |
| C8 | O1 | C7 | H5 | 75.1° | 60.0° |
| C8 | O1 | C7 | H6 | 45.7° | 59.9° |
| O1 | C8 | C10 | H8 | 169.1° | 175.0° |
| C9 | C8 | O1 | C7 | 60.2° | 90.0° |
| C8 | C9 | O2 | O3 | 179.5° | 179.9° |
| C9 | C8 | C10 | H8 | 64.0° | 65.0° |
| C8 | C9 | O3 | H12 | 179.5° | 180.0° |
| O1 | C7 | C6 | C5 | 109.6° | 180.0° |
| O1 | C7 | C6 | C1 | 70.1° | 0.0° |
| O1 | C7 | C6 | H5 | 119.6° | 120.0° |
| O1 | C7 | C6 | H6 | 119.6° | 120.0° |
| O1 | C7 | H5 | H6 | 121.2° | 119.9° |
| C7 | O1 | C8 | H7 | 174.8° | 30.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.7° |
| C4 | C3 | C2 | H11 | 180.0° | 180.0° |
| C3 | C4 | C5 | N2 | 179.9° | 179.9° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C4 | C3 | C2 | C1 | 0.0° | 0.0° |
| C4 | C3 | C2 | H10 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C4 | C5 | N2 | C6 | 179.9° | 179.9° |
| C4 | C5 | N2 | O6 | 127.6° | 0.0° |
| C4 | C5 | C6 | C1 | 0.1° | 0.1° |
| C4 | C5 | C6 | C7 | 179.8° | 180.0° |
| C5 | C4 | C3 | H11 | 180.0° | 180.0° |
| C3 | C2 | C1 | H10 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.1° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.7° |
| C3 | C2 | C1 | H9 | 179.9° | 180.0° |
| N2 | C5 | C6 | C1 | 179.8° | 180.0° |
| N2 | C5 | C6 | C7 | 0.1° | 0.1° |
| N2 | C5 | C4 | H4 | 0.1° | 0.3° |
| O6 | N2 | C5 | C6 | 52.5° | 179.9° |
| C5 | C6 | C1 | C2 | 0.2° | 0.1° |
| C5 | C6 | C1 | C7 | 179.7° | 179.9° |
| C6 | C5 | C4 | H4 | 180.0° | 179.8° |
| C5 | C6 | C7 | H5 | 130.8° | 60.0° |
| C5 | C6 | C7 | H6 | 10.0° | 60.0° |
| C5 | C6 | C1 | H9 | 179.8° | 179.9° |
| C2 | C1 | C6 | H9 | 180.0° | 180.0° |
| C2 | C1 | C6 | C7 | 179.9° | 180.0° |
| C1 | C2 | C3 | H11 | 180.0° | 180.0° |
| O2 | C9 | C8 | H7 | 27.6° | 120.1° |
| O2 | C9 | O3 | H12 | 0.0° | 0.1° |
| C1 | C6 | C7 | H5 | 49.5° | 120.1° |
| C1 | C6 | C7 | H6 | 170.3° | 119.9° |
| C6 | C1 | C2 | H10 | 179.9° | 180.0° |
| C6 | C7 | H5 | H6 | 121.2° | 120.0° |
| C7 | C6 | C1 | H9 | 0.1° | 0.0° |
| O3 | C9 | C8 | H7 | 153.0° | 60.1° |
| H1 | N1 | C10 | H8 | 63.7° | 180.0° |
| H2 | N1 | C10 | H8 | 56.3° | 56.1° |
| H4 | C4 | C3 | H11 | 0.0° | 0.3° |
| H7 | C8 | C10 | H8 | 51.6° | 55.0° |
| H9 | C1 | C2 | H10 | 0.1° | 0.0° |
| H10 | C2 | C3 | H11 | 0.0° | 0.0° |
