MPK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C4 | C3 | sing | 1.51Å | 1.50Å | |
| C4 | O5 | sing | 1.43Å | 1.41Å | |
| C2 | C3 | doub | 1.35Å | 1.39Å | Aromatic |
| C2 | O8 | sing | 1.34Å | 1.34Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.45Å | Aromatic |
| C3 | C6 | sing | 1.42Å | 1.47Å | Aromatic |
| O8 | N7 | sing | 1.21Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | N7 | doub | 1.31Å | 1.36Å | Aromatic |
| C6 | C9 | sing | 1.48Å | 1.54Å | |
| C9 | C14 | doub | 1.39Å | 1.36Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.42Å | Aromatic |
| C14 | C13 | 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 | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| O5 | H6 | sing | 0.97Å | 0.95Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 128.6° | 126.7° |
| C1 | C2 | O8 | 125.8° | 126.7° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C3 | C4 | O5 | 118.4° | 109.4° |
| C4 | C3 | C2 | 125.2° | 128.1° |
| C4 | C3 | C6 | 125.8° | 128.0° |
| C3 | C4 | H4 | 107.2° | 109.5° |
| C3 | C4 | H5 | 107.2° | 109.4° |
| O5 | C4 | H4 | 107.2° | 109.5° |
| O5 | C4 | H5 | 107.2° | 109.5° |
| C4 | O5 | H6 | 109.5° | 114.0° |
| C3 | C2 | O8 | 105.6° | 106.7° |
| C2 | C3 | C6 | 108.9° | 103.9° |
| C2 | O8 | N7 | 112.6° | 111.8° |
| C11 | C10 | C9 | 121.1° | 119.9° |
| C10 | C11 | C12 | 119.7° | 120.1° |
| C11 | C10 | H7 | 119.5° | 120.0° |
| C10 | C11 | H8 | 120.1° | 119.9° |
| C10 | C9 | C6 | 121.4° | 120.1° |
| C10 | C9 | C14 | 118.1° | 119.8° |
| C9 | C10 | H7 | 119.4° | 120.1° |
| C3 | C6 | N7 | 105.8° | 106.1° |
| C3 | C6 | C9 | 128.1° | 126.9° |
| O8 | N7 | C6 | 107.1° | 111.4° |
| C11 | C12 | C13 | 120.1° | 120.3° |
| C12 | C11 | H8 | 120.2° | 120.0° |
| C11 | C12 | H9 | 120.0° | 119.9° |
| N7 | C6 | C9 | 126.0° | 126.9° |
| C6 | C9 | C14 | 120.5° | 120.1° |
| C9 | C14 | C13 | 120.9° | 119.8° |
| C9 | C14 | H11 | 119.5° | 120.1° |
| C12 | C13 | C14 | 120.1° | 120.1° |
| C13 | C12 | H9 | 120.0° | 119.9° |
| C12 | C13 | H10 | 119.9° | 119.9° |
| C14 | C13 | H10 | 120.0° | 119.9° |
| C13 | C14 | H11 | 119.5° | 120.1° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H4 | C4 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | O8 | 179.9° | 179.8° |
| C1 | C2 | C3 | C6 | 179.5° | 179.9° |
| C1 | C2 | O8 | N7 | 179.9° | 179.7° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C3 | C4 | O5 | H4 | 121.3° | 120.0° |
| C3 | C4 | O5 | H5 | 121.3° | 119.9° |
| C4 | C3 | C2 | C6 | 179.4° | 179.9° |
| C4 | C3 | C2 | O8 | 180.0° | 179.8° |
| C4 | C3 | C6 | N7 | 179.8° | 180.0° |
| C4 | C3 | C6 | C9 | 1.1° | 0.0° |
| C3 | C4 | H4 | H5 | 115.9° | 120.0° |
| C3 | C4 | O5 | H6 | 180.0° | 179.9° |
| O5 | C4 | C3 | C2 | 154.2° | 84.7° |
| O5 | C4 | C3 | C6 | 26.5° | 95.4° |
| O5 | C4 | H4 | H5 | 116.0° | 120.0° |
| C3 | C2 | O8 | N7 | 0.2° | 0.5° |
| C2 | C3 | C6 | N7 | 0.8° | 0.0° |
| C2 | C3 | C6 | C9 | 179.5° | 180.0° |
| C3 | C2 | C1 | H1 | 179.9° | 90.0° |
| C3 | C2 | C1 | H2 | 60.1° | 150.0° |
| C3 | C2 | C1 | H3 | 59.9° | 30.0° |
| C2 | C3 | C4 | H4 | 32.9° | 155.3° |
| C2 | C3 | C4 | H5 | 84.5° | 35.3° |
| O8 | C2 | C3 | C6 | 0.6° | 0.3° |
| C2 | O8 | N7 | C6 | 0.3° | 0.5° |
| O8 | C2 | C1 | H1 | 0.0° | 90.3° |
| O8 | C2 | C1 | H2 | 120.0° | 29.8° |
| O8 | C2 | C1 | H3 | 120.0° | 149.7° |
| C11 | C10 | C9 | H7 | 180.0° | 179.9° |
| C10 | C11 | C12 | H8 | 180.0° | 179.9° |
| C11 | C10 | C9 | C6 | 179.6° | 180.0° |
| C11 | C10 | C9 | C14 | 0.3° | 0.3° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C10 | C11 | C12 | H9 | 179.8° | 180.0° |
| C10 | C9 | C6 | C3 | 43.5° | 41.4° |
| C9 | C10 | C11 | C12 | 0.4° | 0.0° |
| C10 | C9 | C6 | N7 | 138.1° | 138.6° |
| C10 | C9 | C6 | C14 | 179.9° | 179.7° |
| C10 | C9 | C14 | C13 | 0.1° | 0.6° |
| C9 | C10 | C11 | H8 | 179.5° | 179.9° |
| C10 | C9 | C14 | H11 | 179.9° | 179.7° |
| C3 | C6 | N7 | O8 | 0.7° | 0.3° |
| C3 | C6 | N7 | C9 | 178.7° | 180.0° |
| C3 | C6 | C9 | C14 | 136.4° | 138.9° |
| C6 | C3 | C4 | H4 | 147.8° | 24.6° |
| C6 | C3 | C4 | H5 | 94.8° | 144.6° |
| O8 | N7 | C6 | C9 | 179.4° | 179.7° |
| C11 | C12 | C13 | H9 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.3° |
| C12 | C11 | C10 | H7 | 179.6° | 179.9° |
| C11 | C12 | C13 | H10 | 179.8° | 179.9° |
| N7 | C6 | C9 | C14 | 42.0° | 41.1° |
| C6 | C9 | C14 | C13 | 180.0° | 179.7° |
| C6 | C9 | C10 | H7 | 0.4° | 0.1° |
| C6 | C9 | C14 | H11 | 0.0° | 0.0° |
| C9 | C14 | C13 | C12 | 0.3° | 0.6° |
| C9 | C14 | C13 | H11 | 180.0° | 179.7° |
| C14 | C9 | C10 | H7 | 179.7° | 179.8° |
| C9 | C14 | C13 | H10 | 179.6° | 179.8° |
| C12 | C13 | C14 | H10 | 180.0° | 179.7° |
| C13 | C12 | C11 | H8 | 179.8° | 180.0° |
| C12 | C13 | C14 | H11 | 179.7° | 179.7° |
| C14 | C13 | C12 | H9 | 179.8° | 179.7° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C4 | O5 | H6 | 58.7° | 60.0° |
| H5 | C4 | O5 | H6 | 58.8° | 60.0° |
| H7 | C10 | C11 | H8 | 0.5° | 0.0° |
| H8 | C11 | C12 | H9 | 0.2° | 0.1° |
| H9 | C12 | C13 | H10 | 0.2° | 0.1° |
| H10 | C13 | C14 | H11 | 0.3° | 0.1° |
