M9A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | O1 | sing | 1.36Å | 1.36Å | |
| O3 | C17 | doub | 1.22Å | 1.22Å | |
| C12 | O1 | sing | 1.43Å | 1.43Å | |
| C12 | C13 | sing | 1.53Å | 1.50Å | |
| C6 | O | sing | 1.36Å | 1.39Å | |
| C17 | N2 | sing | 1.35Å | 1.38Å | |
| C17 | N1 | sing | 1.35Å | 1.38Å | |
| C13 | N1 | sing | 1.47Å | 1.47Å | |
| N2 | C16 | sing | 1.35Å | 1.38Å | |
| O | C5 | sing | 1.36Å | 1.39Å | |
| N1 | C14 | sing | 1.37Å | 1.37Å | |
| C18 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.42Å | Aromatic |
| C16 | O2 | doub | 1.22Å | 1.24Å | |
| C16 | C15 | sing | 1.42Å | 1.43Å | |
| C14 | C15 | doub | 1.35Å | 1.34Å | |
| F | C19 | sing | 1.35Å | 1.36Å | |
| C19 | C20 | doub | 1.36Å | 1.36Å | Aromatic |
| C4 | C3 | doub | 1.41Å | 1.42Å | Aromatic |
| C4 | C21 | sing | 1.42Å | 1.42Å | Aromatic |
| C3 | C2 | sing | 1.36Å | 1.36Å | Aromatic |
| C20 | C21 | sing | 1.41Å | 1.42Å | Aromatic |
| C21 | C22 | doub | 1.40Å | 1.42Å | Aromatic |
| C2 | C1 | doub | 1.41Å | 1.39Å | Aromatic |
| C22 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.43Å | 1.44Å | |
| C | N | trip | 1.14Å | 1.14Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C10 | 120.5° | 120.2° |
| C9 | C8 | C7 | 120.5° | 120.1° |
| C9 | C8 | H5 | 119.7° | 120.0° |
| C8 | C9 | H6 | 119.8° | 119.9° |
| C9 | C10 | C11 | 119.4° | 120.0° |
| C10 | C9 | H6 | 119.8° | 119.9° |
| C9 | C10 | H7 | 120.3° | 120.0° |
| C8 | C7 | C6 | 119.4° | 120.0° |
| C8 | C7 | H4 | 120.3° | 120.0° |
| C7 | C8 | H5 | 119.7° | 119.9° |
| C10 | C11 | C6 | 120.2° | 119.9° |
| C10 | C11 | O1 | 125.0° | 120.1° |
| C11 | C10 | H7 | 120.3° | 120.0° |
| C7 | C6 | C11 | 120.0° | 119.9° |
| C7 | C6 | O | 123.2° | 120.1° |
| C6 | C7 | H4 | 120.3° | 120.0° |
| C6 | C11 | O1 | 114.6° | 120.1° |
| C11 | C6 | O | 116.8° | 120.1° |
| C11 | O1 | C12 | 118.2° | 117.0° |
| O3 | C17 | N2 | 122.2° | 119.6° |
| O3 | C17 | N1 | 123.1° | 119.5° |
| O1 | C12 | C13 | 105.2° | 109.5° |
| O1 | C12 | H8 | 110.6° | 109.4° |
| O1 | C12 | H9 | 110.5° | 109.5° |
| C12 | C13 | N1 | 112.0° | 109.5° |
| C13 | C12 | H8 | 110.5° | 109.4° |
| C13 | C12 | H9 | 110.5° | 109.5° |
| C12 | C13 | H10 | 108.8° | 109.4° |
| C12 | C13 | H11 | 108.8° | 109.5° |
| C6 | O | C5 | 120.6° | 118.0° |
| N2 | C17 | N1 | 114.7° | 120.9° |
| C17 | N2 | C16 | 126.9° | 120.3° |
| C17 | N2 | H2 | 116.5° | 119.8° |
| C17 | N1 | C13 | 118.4° | 119.7° |
| C17 | N1 | C14 | 121.7° | 120.6° |
| C13 | N1 | C14 | 119.9° | 119.7° |
| N1 | C13 | H10 | 108.8° | 109.5° |
| N1 | C13 | H11 | 108.8° | 109.5° |
| N2 | C16 | O2 | 119.7° | 120.3° |
| N2 | C16 | C15 | 114.7° | 119.4° |
| C16 | N2 | H2 | 116.6° | 119.9° |
| O | C5 | C18 | 122.8° | 120.3° |
| O | C5 | C4 | 116.0° | 120.2° |
| N1 | C14 | C15 | 122.4° | 119.7° |
| N1 | C14 | H12 | 118.8° | 120.1° |
| C5 | C18 | C19 | 118.3° | 120.8° |
| C18 | C5 | C4 | 121.2° | 119.5° |
| C5 | C18 | H14 | 120.9° | 119.6° |
| C18 | C19 | F | 117.2° | 119.6° |
| C18 | C19 | C20 | 124.3° | 120.9° |
| C19 | C18 | H14 | 120.9° | 119.6° |
| C5 | C4 | C3 | 123.3° | 121.0° |
| C5 | C4 | C21 | 118.3° | 119.3° |
| O2 | C16 | C15 | 125.6° | 120.3° |
| C16 | C15 | C14 | 119.7° | 119.0° |
| C16 | C15 | H13 | 120.1° | 120.5° |
| C15 | C14 | H12 | 118.8° | 120.1° |
| C14 | C15 | H13 | 120.2° | 120.5° |
| F | C19 | C20 | 118.4° | 119.5° |
| C19 | C20 | C21 | 118.5° | 119.9° |
| C19 | C20 | H15 | 120.7° | 120.1° |
| C3 | C4 | C21 | 118.3° | 119.7° |
| C4 | C3 | C2 | 121.3° | 120.0° |
| C4 | C3 | H3 | 119.4° | 120.0° |
| C4 | C21 | C20 | 119.3° | 119.5° |
| C4 | C21 | C22 | 118.9° | 119.5° |
| C3 | C2 | C1 | 120.9° | 120.9° |
| C3 | C2 | H1 | 119.6° | 119.6° |
| C2 | C3 | H3 | 119.3° | 120.0° |
| C20 | C21 | C22 | 121.8° | 121.0° |
| C21 | C20 | H15 | 120.8° | 120.0° |
| C21 | C22 | C1 | 120.7° | 119.4° |
| C21 | C22 | H16 | 119.6° | 120.3° |
| C2 | C1 | C22 | 119.7° | 120.5° |
| C2 | C1 | C | 119.6° | 119.8° |
| C1 | C2 | H1 | 119.5° | 119.6° |
| C22 | C1 | C | 120.4° | 119.7° |
| C1 | C22 | H16 | 119.6° | 120.3° |
| C1 | C | N | 178.3° | 179.9° |
| H8 | C12 | H9 | 109.4° | 109.5° |
| H10 | C13 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C10 | H6 | 180.0° | 180.0° |
| C9 | C8 | C7 | H5 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.5° | 0.3° |
| C9 | C8 | C7 | C6 | 0.5° | 0.0° |
| C9 | C8 | C7 | H4 | 179.5° | 180.0° |
| C8 | C9 | C10 | H7 | 179.5° | 180.0° |
| C10 | C9 | C8 | C7 | 0.2° | 0.0° |
| C9 | C10 | C11 | H7 | 180.0° | 179.7° |
| C9 | C10 | C11 | C6 | 1.0° | 0.6° |
| C9 | C10 | C11 | O1 | 173.1° | 180.0° |
| C10 | C9 | C8 | H5 | 179.8° | 180.0° |
| C8 | C7 | C6 | H4 | 180.0° | 180.0° |
| C8 | C7 | C6 | C11 | 0.0° | 0.3° |
| C8 | C7 | C6 | O | 177.1° | 179.9° |
| C7 | C8 | C9 | H6 | 179.8° | 180.0° |
| C10 | C11 | C6 | C7 | 0.7° | 0.6° |
| C10 | C11 | C6 | O1 | 174.6° | 179.4° |
| C10 | C11 | O1 | C12 | 0.3° | 0.0° |
| C10 | C11 | C6 | O | 178.0° | 179.6° |
| C11 | C10 | C9 | H6 | 179.5° | 179.7° |
| C7 | C6 | C11 | O | 177.3° | 179.8° |
| C7 | C6 | C11 | O1 | 173.9° | 180.0° |
| C7 | C6 | O | C5 | 84.6° | 94.3° |
| C6 | C7 | C8 | H5 | 179.5° | 180.0° |
| C6 | C11 | O1 | C12 | 174.7° | 179.4° |
| C11 | C6 | O | C5 | 98.2° | 85.5° |
| C11 | C6 | C7 | H4 | 180.0° | 179.7° |
| C6 | C11 | C10 | H7 | 179.1° | 179.7° |
| C11 | O1 | C12 | C13 | 177.4° | 180.0° |
| O1 | C11 | C6 | O | 3.3° | 0.2° |
| O1 | C11 | C10 | H7 | 6.9° | 0.3° |
| C11 | O1 | C12 | H8 | 63.3° | 60.1° |
| C11 | O1 | C12 | H9 | 58.0° | 60.0° |
| O3 | C17 | N2 | N1 | 179.3° | 179.5° |
| O3 | C17 | N1 | C13 | 1.1° | 0.3° |
| O3 | C17 | N2 | C16 | 178.7° | 180.0° |
| O3 | C17 | N1 | C14 | 179.4° | 179.9° |
| O3 | C17 | N2 | H2 | 1.2° | 0.1° |
| O1 | C12 | C13 | H8 | 119.4° | 119.9° |
| O1 | C12 | C13 | H9 | 119.3° | 120.0° |
| O1 | C12 | C13 | N1 | 64.3° | 65.0° |
| O1 | C12 | H8 | H9 | 122.0° | 120.0° |
| O1 | C12 | C13 | H10 | 56.1° | 55.0° |
| O1 | C12 | C13 | H11 | 175.3° | 175.0° |
| C12 | C13 | N1 | C17 | 73.8° | 90.3° |
| C12 | C13 | N1 | H10 | 120.4° | 120.0° |
| C12 | C13 | N1 | H11 | 120.4° | 120.0° |
| C12 | C13 | N1 | C14 | 105.8° | 90.0° |
| C13 | C12 | H8 | H9 | 122.0° | 120.0° |
| C12 | C13 | H10 | H11 | 118.8° | 120.0° |
| C6 | O | C5 | C18 | 16.6° | 5.3° |
| C6 | O | C5 | C4 | 162.1° | 174.7° |
| O | C6 | C7 | H4 | 3.0° | 0.1° |
| N2 | C17 | N1 | C13 | 179.7° | 179.8° |
| C17 | N2 | C16 | H2 | 180.0° | 179.9° |
| N2 | C17 | N1 | C14 | 0.1° | 0.5° |
| C17 | N2 | C16 | O2 | 177.4° | 179.9° |
| C17 | N2 | C16 | C15 | 0.9° | 0.2° |
| C17 | N1 | C13 | C14 | 179.6° | 179.7° |
| N1 | C17 | N2 | C16 | 0.5° | 0.5° |
| C17 | N1 | C14 | C15 | 0.3° | 0.3° |
| N1 | C17 | N2 | H2 | 179.5° | 179.4° |
| C17 | N1 | C13 | H10 | 165.8° | 29.7° |
| C17 | N1 | C13 | H11 | 46.6° | 149.7° |
| C17 | N1 | C14 | H12 | 179.7° | 179.7° |
| C13 | N1 | C14 | C15 | 179.8° | 180.0° |
| N1 | C13 | C12 | H8 | 176.4° | 54.9° |
| N1 | C13 | C12 | H9 | 55.0° | 175.0° |
| N1 | C13 | H10 | H11 | 118.8° | 120.0° |
| C13 | N1 | C14 | H12 | 0.2° | 0.0° |
| N2 | C16 | O2 | C15 | 178.1° | 179.7° |
| N2 | C16 | C15 | C14 | 0.7° | 0.0° |
| N2 | C16 | C15 | H13 | 179.3° | 180.0° |
| O | C5 | C18 | C4 | 178.6° | 179.9° |
| O | C5 | C18 | C19 | 177.6° | 179.9° |
| O | C5 | C4 | C3 | 7.2° | 0.1° |
| O | C5 | C4 | C21 | 175.6° | 180.0° |
| O | C5 | C18 | H14 | 2.4° | 0.0° |
| N1 | C14 | C15 | C16 | 0.1° | 0.1° |
| N1 | C14 | C15 | H12 | 180.0° | 179.9° |
| C14 | N1 | C13 | H10 | 14.6° | 150.0° |
| C14 | N1 | C13 | H11 | 133.8° | 30.0° |
| N1 | C14 | C15 | H13 | 179.8° | 180.0° |
| C5 | C18 | C19 | H14 | 180.0° | 179.9° |
| C5 | C18 | C19 | F | 173.7° | 179.9° |
| C5 | C18 | C19 | C20 | 2.2° | 0.0° |
| C18 | C5 | C4 | C3 | 174.1° | 179.9° |
| C18 | C5 | C4 | C21 | 3.1° | 0.0° |
| C19 | C18 | C5 | C4 | 1.0° | 0.0° |
| C18 | C19 | F | C20 | 176.2° | 179.9° |
| C18 | C19 | C20 | C21 | 3.1° | 0.1° |
| C18 | C19 | C20 | H15 | 176.9° | 180.0° |
| C5 | C4 | C3 | C21 | 177.2° | 179.9° |
| C5 | C4 | C3 | C2 | 178.5° | 179.9° |
| C5 | C4 | C21 | C20 | 2.2° | 0.1° |
| C5 | C4 | C21 | C22 | 180.0° | 179.7° |
| C5 | C4 | C3 | H3 | 1.5° | 0.1° |
| C4 | C5 | C18 | H14 | 179.0° | 179.9° |
| O2 | C16 | C15 | C14 | 177.5° | 179.7° |
| O2 | C16 | N2 | H2 | 2.6° | 0.0° |
| O2 | C16 | C15 | H13 | 2.5° | 0.4° |
| C16 | C15 | C14 | H13 | 180.0° | 179.9° |
| C15 | C16 | N2 | H2 | 179.1° | 179.6° |
| C16 | C15 | C14 | H12 | 179.8° | 180.0° |
| F | C19 | C20 | C21 | 172.8° | 180.0° |
| F | C19 | C18 | H14 | 6.3° | 0.0° |
| F | C19 | C20 | H15 | 7.2° | 0.1° |
| C19 | C20 | C21 | C4 | 0.8° | 0.1° |
| C19 | C20 | C21 | H15 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 177.0° | 179.6° |
| C20 | C19 | C18 | H14 | 177.7° | 179.9° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C3 | C4 | C21 | C20 | 175.2° | 180.0° |
| C3 | C4 | C21 | C22 | 2.6° | 0.2° |
| C4 | C3 | C2 | C1 | 1.8° | 0.0° |
| C4 | C3 | C2 | H1 | 178.2° | 179.9° |
| C21 | C4 | C3 | C2 | 1.3° | 0.1° |
| C4 | C21 | C20 | C22 | 177.8° | 179.8° |
| C4 | C21 | C22 | C1 | 1.0° | 0.5° |
| C21 | C4 | C3 | H3 | 178.7° | 180.0° |
| C4 | C21 | C20 | H15 | 179.2° | 179.9° |
| C4 | C21 | C22 | H16 | 179.0° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | C22 | 3.6° | 0.3° |
| C3 | C2 | C1 | C | 170.9° | 180.0° |
| C20 | C21 | C22 | C1 | 176.8° | 179.7° |
| C20 | C21 | C22 | H16 | 3.2° | 0.2° |
| C21 | C22 | C1 | C2 | 2.1° | 0.6° |
| C21 | C22 | C1 | H16 | 180.0° | 179.5° |
| C21 | C22 | C1 | C | 172.3° | 179.8° |
| C22 | C21 | C20 | H15 | 3.0° | 0.3° |
| C2 | C1 | C22 | C | 174.4° | 179.7° |
| C2 | C1 | C | N | 18.7° | 69.8° |
| C1 | C2 | C3 | H3 | 178.2° | 180.0° |
| C2 | C1 | C22 | H16 | 177.9° | 180.0° |
| C22 | C1 | C | N | 155.7° | 110.5° |
| C22 | C1 | C2 | H1 | 176.4° | 179.7° |
| C | C1 | C2 | H1 | 9.1° | 0.1° |
| C | C1 | C22 | H16 | 7.7° | 0.3° |
| H1 | C2 | C3 | H3 | 1.8° | 0.0° |
| H4 | C7 | C8 | H5 | 0.5° | 0.0° |
| H5 | C8 | C9 | H6 | 0.2° | 0.0° |
| H6 | C9 | C10 | H7 | 0.5° | 0.0° |
| H8 | C12 | C13 | H10 | 63.3° | 175.0° |
| H8 | C12 | C13 | H11 | 56.0° | 65.1° |
| H9 | C12 | C13 | H10 | 175.4° | 65.0° |
| H9 | C12 | C13 | H11 | 65.3° | 55.0° |
| H12 | C14 | C15 | H13 | 0.2° | 0.0° |
