MOK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C4 | doub | 1.22Å | 1.26Å | |
| C4 | O5 | sing | 1.35Å | 1.27Å | |
| C4 | C3 | sing | 1.47Å | 1.48Å | |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C3 | C2 | doub | 1.37Å | 1.43Å | Aromatic |
| C3 | C7 | sing | 1.48Å | 1.46Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | O9 | sing | 1.33Å | 1.31Å | Aromatic |
| C10 | C7 | sing | 1.48Å | 1.48Å | |
| C10 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | N8 | doub | 1.31Å | 1.35Å | Aromatic |
| O9 | N8 | sing | 1.21Å | 1.33Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| O5 | H4 | sing | 0.97Å | 0.95Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C4 | O5 | 122.8° | 120.0° |
| O6 | C4 | C3 | 117.7° | 120.0° |
| O5 | C4 | C3 | 119.5° | 120.0° |
| C4 | O5 | H4 | 109.5° | 117.0° |
| C4 | C3 | C2 | 123.8° | 128.7° |
| C4 | C3 | C7 | 131.4° | 128.5° |
| C11 | C12 | C13 | 116.2° | 120.1° |
| C12 | C11 | C10 | 121.0° | 119.9° |
| C12 | C11 | H5 | 119.5° | 120.1° |
| C11 | C12 | H6 | 121.9° | 119.9° |
| C12 | C13 | C14 | 123.0° | 120.3° |
| C13 | C12 | H6 | 121.9° | 120.0° |
| C12 | C13 | H7 | 118.5° | 119.9° |
| C11 | C10 | C7 | 117.9° | 120.1° |
| C11 | C10 | C15 | 122.3° | 119.7° |
| C10 | C11 | H5 | 119.5° | 120.0° |
| C1 | C2 | C3 | 123.4° | 126.7° |
| C1 | C2 | O9 | 129.8° | 126.8° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C3 | C7 | 104.7° | 102.8° |
| C3 | C2 | O9 | 106.8° | 106.6° |
| C3 | C7 | C10 | 128.0° | 127.5° |
| C3 | C7 | N8 | 106.2° | 105.1° |
| C13 | C14 | C15 | 120.8° | 120.1° |
| C14 | C13 | H7 | 118.5° | 119.9° |
| C13 | C14 | H8 | 119.6° | 119.9° |
| C2 | O9 | N8 | 112.6° | 113.5° |
| C7 | C10 | C15 | 119.4° | 120.1° |
| C10 | C7 | N8 | 125.5° | 127.4° |
| C10 | C15 | C14 | 116.7° | 119.9° |
| C10 | C15 | H9 | 121.6° | 120.1° |
| C7 | N8 | O9 | 109.6° | 112.1° |
| C15 | C14 | H8 | 119.6° | 120.0° |
| C14 | C15 | H9 | 121.7° | 120.1° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C4 | O5 | C3 | 177.2° | 179.9° |
| O6 | C4 | C3 | C2 | 50.9° | 89.9° |
| O6 | C4 | C3 | C7 | 132.3° | 90.0° |
| O6 | C4 | O5 | H4 | 0.0° | 0.0° |
| O5 | C4 | C3 | C2 | 126.4° | 90.0° |
| O5 | C4 | C3 | C7 | 50.4° | 90.1° |
| C4 | C3 | C2 | C1 | 0.6° | 0.0° |
| C4 | C3 | C2 | C7 | 177.5° | 180.0° |
| C4 | C3 | C2 | O9 | 179.2° | 179.7° |
| C4 | C3 | C7 | C10 | 6.8° | 0.1° |
| C4 | C3 | C7 | N8 | 179.5° | 180.0° |
| C3 | C4 | O5 | H4 | 177.2° | 179.9° |
| C11 | C12 | C13 | H6 | 180.0° | 179.9° |
| C12 | C11 | C10 | H5 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 1.1° | 0.0° |
| C12 | C11 | C10 | C7 | 177.2° | 179.9° |
| C12 | C11 | C10 | C15 | 4.0° | 0.2° |
| C11 | C12 | C13 | H7 | 178.9° | 179.9° |
| C13 | C12 | C11 | C10 | 2.1° | 0.0° |
| C12 | C13 | C14 | H7 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 1.7° | 0.3° |
| C13 | C12 | C11 | H5 | 177.8° | 179.9° |
| C12 | C13 | C14 | H8 | 178.3° | 180.0° |
| C11 | C10 | C7 | C3 | 23.0° | 34.7° |
| C11 | C10 | C7 | C15 | 173.3° | 179.7° |
| C11 | C10 | C7 | N8 | 149.6° | 145.3° |
| C11 | C10 | C15 | C14 | 4.5° | 0.5° |
| C10 | C11 | C12 | H6 | 177.9° | 180.0° |
| C11 | C10 | C15 | H9 | 175.5° | 179.7° |
| C1 | C2 | C3 | O9 | 179.8° | 179.7° |
| C1 | C2 | C3 | C7 | 178.1° | 180.0° |
| C1 | C2 | O9 | N8 | 179.2° | 179.8° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C3 | C7 | C10 | 176.0° | 180.0° |
| C2 | C3 | C7 | N8 | 2.3° | 0.0° |
| C3 | C2 | O9 | N8 | 0.5° | 0.5° |
| C3 | C2 | C1 | H1 | 179.7° | 179.7° |
| C3 | C2 | C1 | H2 | 60.3° | 59.7° |
| C3 | C2 | C1 | H3 | 59.7° | 60.4° |
| C7 | C3 | C2 | O9 | 1.7° | 0.3° |
| C3 | C7 | C10 | N8 | 172.5° | 180.0° |
| C3 | C7 | C10 | C15 | 163.7° | 145.0° |
| C3 | C7 | N8 | O9 | 2.1° | 0.3° |
| C13 | C14 | C15 | C10 | 3.3° | 0.6° |
| C13 | C14 | C15 | H8 | 180.0° | 179.7° |
| C14 | C13 | C12 | H6 | 179.0° | 179.9° |
| C13 | C14 | C15 | H9 | 176.7° | 179.7° |
| C2 | O9 | N8 | C7 | 1.0° | 0.5° |
| O9 | C2 | C1 | H1 | 0.0° | 0.1° |
| O9 | C2 | C1 | H2 | 120.0° | 119.9° |
| O9 | C2 | C1 | H3 | 120.0° | 120.0° |
| C10 | C7 | N8 | O9 | 176.0° | 179.8° |
| C7 | C10 | C15 | C14 | 177.5° | 179.8° |
| C7 | C10 | C11 | H5 | 2.8° | 0.1° |
| C7 | C10 | C15 | H9 | 2.5° | 0.0° |
| C15 | C10 | C7 | N8 | 23.7° | 35.0° |
| C10 | C15 | C14 | H9 | 180.0° | 179.8° |
| C15 | C10 | C11 | H5 | 175.9° | 179.8° |
| C10 | C15 | C14 | H8 | 176.7° | 179.7° |
| C15 | C14 | C13 | H7 | 178.2° | 179.8° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H5 | C11 | C12 | H6 | 2.1° | 0.0° |
| H6 | C12 | C13 | H7 | 1.0° | 0.0° |
| H7 | C13 | C14 | H8 | 1.7° | 0.1° |
| H8 | C14 | C15 | H9 | 3.2° | 0.0° |
