MWC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | O8 | sing | 1.43Å | 1.41Å | |
| C7 | C2 | sing | 1.51Å | 1.53Å | |
| N9 | O10 | sing | 1.46Å | 1.41Å | |
| N9 | O8 | sing | 1.46Å | 1.41Å | |
| N9 | O11 | sing | 1.46Å | 1.40Å | |
| C2 | O3 | sing | 1.34Å | 1.31Å | Aromatic |
| C2 | C6 | doub | 1.35Å | 1.40Å | Aromatic |
| O3 | C4 | sing | 1.34Å | 1.31Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.44Å | Aromatic |
| C4 | C5 | doub | 1.34Å | 1.40Å | Aromatic |
| C4 | C1 | sing | 1.51Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| O10 | H8 | sing | 0.97Å | 0.95Å | |
| O11 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O8 | C7 | C2 | 110.3° | 109.5° |
| C7 | O8 | N9 | 108.1° | 114.0° |
| O8 | C7 | H6 | 109.2° | 109.4° |
| O8 | C7 | H7 | 109.3° | 109.5° |
| C7 | C2 | O3 | 125.5° | 125.9° |
| C7 | C2 | C6 | 125.6° | 125.8° |
| C2 | C7 | H6 | 109.3° | 109.4° |
| C2 | C7 | H7 | 109.2° | 109.5° |
| O10 | N9 | O8 | 110.8° | 111.0° |
| O10 | N9 | O11 | 108.8° | 111.0° |
| N9 | O10 | H8 | 109.5° | 114.0° |
| O8 | N9 | O11 | 110.5° | 111.0° |
| N9 | O11 | H9 | 109.5° | 114.0° |
| O3 | C2 | C6 | 108.9° | 108.4° |
| C2 | O3 | C4 | 111.9° | 109.5° |
| C2 | C6 | C5 | 105.1° | 106.9° |
| C2 | C6 | H5 | 127.4° | 126.6° |
| O3 | C4 | C5 | 108.8° | 108.4° |
| O3 | C4 | C1 | 125.6° | 125.8° |
| C6 | C5 | C4 | 105.2° | 106.8° |
| C6 | C5 | H4 | 127.4° | 126.6° |
| C5 | C6 | H5 | 127.4° | 126.6° |
| C5 | C4 | C1 | 125.6° | 125.8° |
| C4 | C5 | H4 | 127.4° | 126.6° |
| C4 | C1 | H1 | 109.5° | 109.5° |
| C4 | C1 | H2 | 109.5° | 109.5° |
| C4 | C1 | H3 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H6 | C7 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | C7 | C2 | H6 | 120.1° | 119.9° |
| O8 | C7 | C2 | H7 | 120.1° | 120.1° |
| C7 | O8 | N9 | O10 | 53.4° | 116.0° |
| C7 | O8 | N9 | O11 | 174.1° | 120.1° |
| O8 | C7 | C2 | O3 | 104.9° | 90.0° |
| O8 | C7 | C2 | C6 | 75.8° | 89.7° |
| O8 | C7 | H6 | H7 | 119.6° | 120.0° |
| C2 | C7 | O8 | N9 | 120.9° | 180.0° |
| C7 | C2 | O3 | C6 | 179.5° | 179.7° |
| C7 | C2 | O3 | C4 | 179.7° | 179.7° |
| C7 | C2 | C6 | C5 | 179.7° | 179.8° |
| C7 | C2 | C6 | H5 | 0.3° | 0.2° |
| C2 | C7 | H6 | H7 | 119.6° | 120.0° |
| O10 | N9 | O8 | O11 | 120.7° | 123.9° |
| O10 | N9 | O11 | H9 | 180.0° | 56.1° |
| N9 | O8 | C7 | H6 | 0.8° | 60.0° |
| N9 | O8 | C7 | H7 | 119.0° | 59.9° |
| O8 | N9 | O10 | H8 | 180.0° | 179.9° |
| O8 | N9 | O11 | H9 | 58.1° | 180.0° |
| O11 | N9 | O10 | H8 | 58.3° | 56.0° |
| O3 | C2 | C6 | C5 | 0.2° | 0.0° |
| C2 | O3 | C4 | C5 | 0.1° | 0.0° |
| C2 | O3 | C4 | C1 | 180.0° | 180.0° |
| O3 | C2 | C6 | H5 | 179.8° | 180.0° |
| O3 | C2 | C7 | H6 | 135.0° | 30.0° |
| O3 | C2 | C7 | H7 | 15.2° | 150.0° |
| C6 | C2 | O3 | C4 | 0.2° | 0.0° |
| C2 | C6 | C5 | H5 | 180.0° | 180.0° |
| C2 | C6 | C5 | C4 | 0.1° | 0.0° |
| C2 | C6 | C5 | H4 | 179.9° | 180.0° |
| C6 | C2 | C7 | H6 | 44.3° | 150.3° |
| C6 | C2 | C7 | H7 | 164.1° | 30.3° |
| O3 | C4 | C5 | C6 | 0.0° | 0.0° |
| O3 | C4 | C5 | C1 | 179.9° | 180.0° |
| O3 | C4 | C1 | H1 | 0.0° | 90.0° |
| O3 | C4 | C1 | H2 | 120.0° | 30.1° |
| O3 | C4 | C1 | H3 | 120.0° | 150.0° |
| O3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | H4 | 180.0° | 179.9° |
| C6 | C5 | C4 | C1 | 179.9° | 180.0° |
| C5 | C4 | C1 | H1 | 179.8° | 90.0° |
| C5 | C4 | C1 | H2 | 60.1° | 150.0° |
| C5 | C4 | C1 | H3 | 59.9° | 30.0° |
| C4 | C5 | C6 | H5 | 179.9° | 180.0° |
| C4 | C1 | H1 | H2 | 120.0° | 120.0° |
| C4 | C1 | H1 | H3 | 120.0° | 119.9° |
| C4 | C1 | H2 | H3 | 120.0° | 119.9° |
| C1 | C4 | C5 | H4 | 0.2° | 0.1° |
| H1 | C1 | H2 | H3 | 119.9° | 120.0° |
| H4 | C5 | C6 | H5 | 0.1° | 0.0° |
