M0K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C | sing | 1.35Å | 1.34Å | |
| C1 | C | doub | 1.39Å | 1.36Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| O3 | C11 | doub | 1.21Å | 1.22Å | |
| C2 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| O2 | C11 | sing | 1.34Å | 1.31Å | |
| C12 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.50Å | |
| C3 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.47Å | 1.49Å | |
| C9 | O1 | sing | 1.36Å | 1.37Å | |
| N | C4 | sing | 1.35Å | 1.33Å | |
| N | C5 | sing | 1.46Å | 1.45Å | |
| C4 | O | doub | 1.22Å | 1.23Å | |
| C10 | O1 | sing | 1.43Å | 1.39Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | C7 | sing | 1.53Å | 1.48Å | |
| C6 | C8 | sing | 1.53Å | 1.49Å | |
| C7 | C8 | sing | 1.53Å | 1.48Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| O2 | H8 | sing | 0.97Å | 0.95Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C | C1 | 117.6° | 119.9° |
| F | C | C12 | 118.4° | 119.8° |
| C | C1 | C2 | 118.3° | 120.3° |
| C1 | C | C12 | 123.4° | 120.3° |
| C | C1 | H1 | 120.9° | 119.8° |
| C1 | C2 | C3 | 121.1° | 119.9° |
| C2 | C1 | H1 | 120.9° | 119.8° |
| C1 | C2 | H2 | 119.4° | 120.1° |
| C | C12 | C9 | 117.2° | 120.0° |
| C | C12 | H9 | 121.4° | 120.0° |
| O3 | C11 | O2 | 126.6° | 120.0° |
| O3 | C11 | C10 | 117.4° | 120.0° |
| C2 | C3 | C9 | 118.1° | 119.7° |
| C2 | C3 | C4 | 118.1° | 120.1° |
| C3 | C2 | H2 | 119.5° | 120.1° |
| O2 | C11 | C10 | 115.8° | 120.0° |
| C11 | O2 | H8 | 109.5° | 117.0° |
| C12 | C9 | C3 | 121.8° | 119.7° |
| C12 | C9 | O1 | 122.5° | 120.1° |
| C9 | C12 | H9 | 121.4° | 120.0° |
| C11 | C10 | O1 | 112.7° | 109.5° |
| C11 | C10 | H6 | 108.7° | 109.5° |
| C11 | C10 | H7 | 108.7° | 109.5° |
| C9 | C3 | C4 | 123.7° | 120.1° |
| C3 | C9 | O1 | 115.7° | 120.2° |
| C3 | C4 | N | 115.7° | 120.0° |
| C3 | C4 | O | 121.7° | 120.0° |
| C9 | O1 | C10 | 114.9° | 117.0° |
| C4 | N | C5 | 121.9° | 120.0° |
| N | C4 | O | 122.6° | 120.0° |
| C4 | N | H10 | 119.0° | 120.0° |
| N | C5 | C6 | 111.0° | 109.5° |
| N | C5 | H3 | 109.1° | 109.4° |
| N | C5 | H4 | 109.1° | 109.4° |
| C5 | N | H10 | 119.0° | 120.0° |
| O1 | C10 | H6 | 108.7° | 109.4° |
| O1 | C10 | H7 | 108.6° | 109.5° |
| C5 | C6 | C7 | 116.7° | 117.5° |
| C5 | C6 | C8 | 119.0° | 117.5° |
| C6 | C5 | H3 | 109.1° | 109.5° |
| C6 | C5 | H4 | 109.1° | 109.5° |
| C5 | C6 | H5 | 116.1° | 115.6° |
| C7 | C6 | C8 | 59.9° | 60.0° |
| C6 | C7 | C8 | 60.2° | 60.0° |
| C7 | C6 | H5 | 116.7° | 117.5° |
| C6 | C7 | H13 | 120.0° | 117.5° |
| C6 | C7 | H14 | 120.0° | 117.5° |
| C6 | C8 | C7 | 59.9° | 60.0° |
| C8 | C6 | H5 | 116.7° | 117.5° |
| C6 | C8 | H11 | 120.0° | 117.5° |
| C6 | C8 | H12 | 120.0° | 117.5° |
| C7 | C8 | H11 | 120.0° | 117.5° |
| C7 | C8 | H12 | 120.0° | 117.6° |
| C8 | C7 | H13 | 120.0° | 117.5° |
| C8 | C7 | H14 | 120.0° | 117.5° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| H11 | C8 | H12 | 109.5° | 115.5° |
| H13 | C7 | H14 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C | C1 | C12 | 171.5° | 179.9° |
| F | C | C1 | C2 | 168.0° | 179.9° |
| F | C | C12 | C9 | 168.4° | 180.0° |
| F | C | C1 | H1 | 12.0° | 0.3° |
| F | C | C12 | H9 | 11.6° | 0.1° |
| C | C1 | C2 | H1 | 180.0° | 179.8° |
| C | C1 | C2 | C3 | 2.5° | 0.0° |
| C1 | C | C12 | C9 | 3.0° | 0.0° |
| C | C1 | C2 | H2 | 177.5° | 179.9° |
| C1 | C | C12 | H9 | 177.0° | 180.0° |
| C2 | C1 | C | C12 | 3.5° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C9 | 1.2° | 0.0° |
| C1 | C2 | C3 | C4 | 175.0° | 179.9° |
| C | C12 | C9 | H9 | 180.0° | 179.9° |
| C | C12 | C9 | C3 | 1.6° | 0.1° |
| C | C12 | C9 | O1 | 175.8° | 179.9° |
| C12 | C | C1 | H1 | 176.5° | 179.8° |
| O3 | C11 | O2 | C10 | 174.8° | 180.0° |
| O3 | C11 | C10 | O1 | 160.4° | 0.0° |
| O3 | C11 | C10 | H6 | 79.2° | 120.0° |
| O3 | C11 | C10 | H7 | 39.9° | 120.0° |
| O3 | C11 | O2 | H8 | 0.0° | 0.0° |
| C2 | C3 | C9 | C12 | 0.8° | 0.1° |
| C2 | C3 | C9 | C4 | 176.0° | 179.9° |
| C2 | C3 | C9 | O1 | 176.8° | 180.0° |
| C2 | C3 | C4 | N | 135.8° | 0.1° |
| C2 | C3 | C4 | O | 46.4° | 180.0° |
| C3 | C2 | C1 | H1 | 177.5° | 179.8° |
| O2 | C11 | C10 | O1 | 15.0° | 180.0° |
| O2 | C11 | C10 | H6 | 105.5° | 60.0° |
| O2 | C11 | C10 | H7 | 135.4° | 60.0° |
| C12 | C9 | C3 | O1 | 177.5° | 180.0° |
| C12 | C9 | C3 | C4 | 175.2° | 180.0° |
| C12 | C9 | O1 | C10 | 28.7° | 0.0° |
| C11 | C10 | O1 | C9 | 79.4° | 180.0° |
| C11 | C10 | O1 | H6 | 120.5° | 120.0° |
| C11 | C10 | O1 | H7 | 120.5° | 120.0° |
| C11 | C10 | H6 | H7 | 118.5° | 120.0° |
| C10 | C11 | O2 | H8 | 174.9° | 180.0° |
| C9 | C3 | C4 | N | 40.1° | 180.0° |
| C9 | C3 | C4 | O | 137.6° | 0.1° |
| C3 | C9 | O1 | C10 | 153.8° | 180.0° |
| C9 | C3 | C2 | H2 | 178.8° | 180.0° |
| C3 | C9 | C12 | H9 | 178.4° | 180.0° |
| C4 | C3 | C9 | O1 | 7.2° | 0.0° |
| C3 | C4 | N | O | 177.7° | 180.0° |
| C3 | C4 | N | C5 | 165.3° | 180.0° |
| C4 | C3 | C2 | H2 | 5.0° | 0.1° |
| C3 | C4 | N | H10 | 14.7° | 0.1° |
| C9 | O1 | C10 | H6 | 160.1° | 60.0° |
| C9 | O1 | C10 | H7 | 41.1° | 60.0° |
| O1 | C9 | C12 | H9 | 4.2° | 0.0° |
| C4 | N | C5 | H10 | 180.0° | 179.9° |
| C4 | N | C5 | C6 | 66.2° | 179.9° |
| C4 | N | C5 | H3 | 54.0° | 60.1° |
| C4 | N | C5 | H4 | 173.5° | 60.0° |
| C5 | N | C4 | O | 12.4° | 0.0° |
| N | C5 | C6 | H3 | 120.2° | 120.0° |
| N | C5 | C6 | H4 | 120.2° | 120.0° |
| N | C5 | C6 | C7 | 69.5° | 175.0° |
| N | C5 | C6 | C8 | 138.2° | 116.4° |
| N | C5 | H3 | H4 | 119.3° | 120.0° |
| N | C5 | C6 | H5 | 74.3° | 29.3° |
| O | C4 | N | H10 | 167.6° | 179.9° |
| O1 | C10 | H6 | H7 | 118.5° | 120.0° |
| C5 | C6 | C7 | C8 | 109.6° | 107.5° |
| C5 | C6 | C7 | H5 | 143.6° | 145.0° |
| C5 | C6 | C8 | H5 | 147.3° | 145.1° |
| C6 | C5 | H3 | H4 | 119.3° | 120.1° |
| C6 | C5 | N | H10 | 113.8° | 0.0° |
| C5 | C6 | C8 | H11 | 144.7° | 145.0° |
| C5 | C6 | C8 | H12 | 3.6° | 0.1° |
| C5 | C6 | C7 | H13 | 0.1° | 0.0° |
| C5 | C6 | C7 | H14 | 140.9° | 145.0° |
| C7 | C6 | C8 | H5 | 106.9° | 107.4° |
| C6 | C7 | C8 | H13 | 109.5° | 107.5° |
| C6 | C7 | C8 | H14 | 109.5° | 107.5° |
| C7 | C6 | C5 | H3 | 170.3° | 55.0° |
| C7 | C6 | C5 | H4 | 50.8° | 65.0° |
| C7 | C6 | C8 | H11 | 109.5° | 107.5° |
| C7 | C6 | C8 | H12 | 109.4° | 107.6° |
| C6 | C7 | H13 | H14 | 144.7° | 145.7° |
| C8 | C6 | C5 | H3 | 101.6° | 123.6° |
| C8 | C6 | C5 | H4 | 18.0° | 3.5° |
| C6 | C8 | H11 | H12 | 144.8° | 145.6° |
| C7 | C8 | H11 | H12 | 144.8° | 145.8° |
| C8 | C7 | H13 | H14 | 144.6° | 145.7° |
| H1 | C1 | C2 | H2 | 2.5° | 0.3° |
| H3 | C5 | C6 | H5 | 45.9° | 90.6° |
| H3 | C5 | N | H10 | 126.0° | 120.0° |
| H4 | C5 | C6 | H5 | 165.4° | 149.3° |
| H4 | C5 | N | H10 | 6.5° | 119.9° |
| H5 | C6 | C8 | H11 | 2.6° | 0.1° |
| H5 | C6 | C8 | H12 | 143.7° | 145.0° |
| H5 | C6 | C7 | H13 | 143.7° | 145.0° |
| H5 | C6 | C7 | H14 | 2.7° | 0.0° |
| H11 | C8 | C7 | H13 | 141.1° | 145.0° |
| H11 | C8 | C7 | H14 | 0.1° | 0.0° |
| H12 | C8 | C7 | H13 | 0.1° | 0.0° |
| H12 | C8 | C7 | H14 | 141.1° | 145.0° |
