M98
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C1 | sing | 1.40Å | 1.34Å | |
| F2 | C1 | sing | 1.40Å | 1.35Å | |
| C1 | O1 | sing | 1.43Å | 1.41Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| O1 | C2 | sing | 1.36Å | 1.36Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C12 | C8 | sing | 1.53Å | 1.53Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | C8 | sing | 1.53Å | 1.54Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C8 | O2 | sing | 1.43Å | 1.41Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| O2 | C3 | sing | 1.36Å | 1.36Å | |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C9 | sing | 1.51Å | 1.52Å | |
| C6 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C9 | C18 | sing | 1.53Å | 1.53Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | N1 | doub | 1.31Å | 1.36Å | Aromatic |
| C10 | S1 | sing | 1.74Å | 1.67Å | Aromatic |
| C11 | N1 | sing | 1.32Å | 1.44Å | Aromatic |
| C11 | C14 | doub | 1.36Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| S1 | C14 | sing | 1.79Å | 1.67Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C15 | O3 | sing | 1.43Å | 1.43Å | |
| C15 | C16 | sing | 1.53Å | 1.56Å | |
| C15 | C17 | sing | 1.53Å | 1.57Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C16 | F5 | sing | 1.40Å | 1.35Å | |
| C16 | F6 | sing | 1.40Å | 1.35Å | |
| C16 | F7 | sing | 1.40Å | 1.35Å | |
| C17 | F8 | sing | 1.40Å | 1.35Å | |
| C17 | F9 | sing | 1.40Å | 1.35Å | |
| C17 | F10 | sing | 1.40Å | 1.35Å | |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | N2 | sing | 1.32Å | 1.40Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | N2 | doub | 1.32Å | 1.38Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| O4 | N2 | sing | 1.42Å | 1.34Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C1 | F2 | 112.3° | 109.4° |
| F1 | C1 | O1 | 109.1° | 109.5° |
| F1 | C1 | H1 | 108.4° | 109.5° |
| F2 | C1 | O1 | 111.2° | 109.5° |
| F2 | C1 | H1 | 106.2° | 109.5° |
| O1 | C1 | H1 | 109.6° | 109.5° |
| C1 | O1 | C2 | 118.6° | 106.8° |
| O1 | C2 | C3 | 117.0° | 120.0° |
| O1 | C2 | C7 | 122.8° | 120.1° |
| C13 | C12 | C8 | 60.1° | 60.0° |
| C13 | C12 | H121 | 130.9° | 117.5° |
| C13 | C12 | H122 | 135.9° | 117.4° |
| C12 | C13 | C8 | 59.7° | 60.0° |
| C12 | C13 | H131 | 131.0° | 117.5° |
| C12 | C13 | H132 | 136.1° | 117.5° |
| C8 | C12 | H121 | 130.8° | 117.5° |
| C8 | C12 | H122 | 135.9° | 117.5° |
| C12 | C8 | C13 | 60.2° | 60.0° |
| C12 | C8 | O2 | 143.5° | 117.5° |
| C12 | C8 | H8 | 143.5° | 117.5° |
| H121 | C12 | H122 | 74.8° | 115.6° |
| C8 | C13 | H131 | 131.1° | 117.5° |
| C8 | C13 | H132 | 136.1° | 117.5° |
| C13 | C8 | O2 | 145.2° | 117.5° |
| C13 | C8 | H8 | 141.6° | 117.5° |
| H131 | C13 | H132 | 74.5° | 115.5° |
| O2 | C8 | H8 | 43.6° | 115.6° |
| C8 | O2 | C3 | 117.6° | 106.8° |
| O2 | C3 | C2 | 116.2° | 120.1° |
| O2 | C3 | C4 | 123.0° | 120.1° |
| C3 | C2 | C7 | 120.2° | 119.9° |
| C2 | C3 | C4 | 120.8° | 119.8° |
| C2 | C7 | C6 | 119.3° | 120.0° |
| C2 | C7 | H7 | 120.3° | 120.0° |
| C3 | C4 | C5 | 119.8° | 120.0° |
| C3 | C4 | H4 | 120.1° | 120.0° |
| C5 | C4 | H4 | 120.1° | 120.0° |
| C4 | C5 | C6 | 118.7° | 120.2° |
| C4 | C5 | C9 | 122.2° | 119.9° |
| C6 | C5 | C9 | 119.2° | 120.0° |
| C5 | C6 | C7 | 121.2° | 120.2° |
| C5 | C6 | H6 | 119.4° | 119.9° |
| C5 | C9 | C10 | 114.4° | 109.4° |
| C5 | C9 | C18 | 113.2° | 109.5° |
| C5 | C9 | H9 | 103.4° | 109.5° |
| C7 | C6 | H6 | 119.4° | 119.9° |
| C6 | C7 | H7 | 120.3° | 120.1° |
| C10 | C9 | C18 | 110.3° | 109.5° |
| C10 | C9 | H9 | 106.8° | 109.5° |
| C9 | C10 | N1 | 123.6° | 128.9° |
| C9 | C10 | S1 | 125.0° | 128.9° |
| C18 | C9 | H9 | 108.2° | 109.5° |
| C9 | C18 | C19 | 113.2° | 109.5° |
| C9 | C18 | H181 | 108.2° | 109.5° |
| C9 | C18 | H182 | 107.4° | 109.5° |
| N1 | C10 | S1 | 111.2° | 102.2° |
| C10 | N1 | C11 | 114.6° | 121.4° |
| C10 | S1 | C14 | 93.2° | 97.4° |
| N1 | C11 | C14 | 107.2° | 118.4° |
| N1 | C11 | H11 | 126.4° | 120.8° |
| C14 | C11 | H11 | 126.4° | 120.8° |
| C11 | C14 | S1 | 113.7° | 100.6° |
| C11 | C14 | C15 | 122.9° | 129.7° |
| S1 | C14 | C15 | 123.4° | 129.7° |
| C14 | C15 | O3 | 110.1° | 109.5° |
| C14 | C15 | C16 | 108.8° | 109.5° |
| C14 | C15 | C17 | 109.4° | 109.5° |
| O3 | C15 | C16 | 108.0° | 109.5° |
| O3 | C15 | C17 | 110.0° | 109.5° |
| C15 | O3 | HO3 | 109.5° | 106.8° |
| C16 | C15 | C17 | 110.5° | 109.4° |
| C15 | C16 | F5 | 109.6° | 109.5° |
| C15 | C16 | F6 | 108.9° | 109.5° |
| C15 | C16 | F7 | 110.3° | 109.5° |
| C15 | C17 | F8 | 109.8° | 109.4° |
| C15 | C17 | F9 | 109.8° | 109.5° |
| C15 | C17 | F10 | 110.0° | 109.5° |
| F5 | C16 | F6 | 109.5° | 109.5° |
| F5 | C16 | F7 | 109.2° | 109.4° |
| F6 | C16 | F7 | 109.3° | 109.4° |
| F8 | C17 | F9 | 109.2° | 109.5° |
| F8 | C17 | F10 | 108.9° | 109.5° |
| F9 | C17 | F10 | 109.1° | 109.5° |
| C19 | C18 | H181 | 108.3° | 109.4° |
| C19 | C18 | H182 | 107.4° | 109.4° |
| C18 | C19 | C20 | 119.5° | 120.4° |
| C18 | C19 | C22 | 120.8° | 120.4° |
| H181 | C18 | H182 | 112.4° | 109.5° |
| C20 | C19 | C22 | 119.6° | 119.2° |
| C19 | C20 | C21 | 120.0° | 118.4° |
| C19 | C20 | H20 | 120.0° | 120.8° |
| C19 | C22 | N2 | 119.9° | 120.7° |
| C19 | C22 | H22 | 120.1° | 119.6° |
| C21 | C20 | H20 | 120.0° | 120.8° |
| C20 | C21 | C23 | 120.7° | 119.2° |
| C20 | C21 | H21 | 119.6° | 120.4° |
| C23 | C21 | H21 | 119.6° | 120.4° |
| C21 | C23 | N2 | 119.3° | 120.7° |
| C21 | C23 | H23 | 120.4° | 119.6° |
| N2 | C22 | H22 | 120.0° | 119.7° |
| C22 | N2 | C23 | 120.6° | 121.7° |
| C22 | N2 | O4 | 119.6° | 119.1° |
| N2 | C23 | H23 | 120.4° | 119.6° |
| C23 | N2 | O4 | 119.8° | 119.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C1 | F2 | O1 | 122.5° | 120.0° |
| F1 | C1 | F2 | H1 | 118.3° | 120.0° |
| F1 | C1 | O1 | H1 | 118.6° | 120.0° |
| F1 | C1 | O1 | C2 | 73.7° | 60.0° |
| F2 | C1 | O1 | H1 | 117.1° | 120.1° |
| F2 | C1 | O1 | C2 | 50.7° | 59.9° |
| C1 | O1 | C2 | C3 | 163.4° | 180.0° |
| C1 | O1 | C2 | C7 | 17.1° | 0.1° |
| H1 | C1 | O1 | C2 | 167.8° | 180.0° |
| O1 | C2 | C3 | O2 | 1.6° | 0.0° |
| O1 | C2 | C3 | C7 | 179.5° | 179.9° |
| O1 | C2 | C3 | C4 | 179.8° | 179.7° |
| O1 | C2 | C7 | C6 | 179.7° | 180.0° |
| O1 | C2 | C7 | H7 | 0.3° | 0.0° |
| C13 | C12 | C8 | H121 | 120.0° | 107.5° |
| C13 | C12 | C8 | H122 | 126.7° | 107.4° |
| C13 | C12 | H121 | H122 | 138.6° | 145.6° |
| C12 | C13 | C8 | H131 | 120.0° | 107.5° |
| C12 | C13 | C8 | H132 | 126.7° | 107.5° |
| C12 | C13 | H131 | H132 | 138.7° | 145.7° |
| C13 | C12 | C8 | O2 | 144.8° | 107.5° |
| C13 | C12 | C8 | H8 | 138.0° | 107.6° |
| C8 | C12 | H121 | H122 | 138.5° | 145.7° |
| C12 | C8 | O2 | H8 | 122.7° | 145.6° |
| C12 | C8 | O2 | C3 | 168.6° | 155.2° |
| H121 | C12 | C13 | H131 | 120.0° | 145.0° |
| H121 | C12 | C13 | H132 | 6.7° | 0.1° |
| H121 | C12 | C8 | O2 | 95.2° | 145.0° |
| H121 | C12 | C8 | H8 | 18.0° | 0.1° |
| H122 | C12 | C13 | H131 | 6.7° | 0.0° |
| H122 | C12 | C13 | H132 | 106.6° | 145.0° |
| H122 | C12 | C8 | O2 | 18.1° | 0.0° |
| H122 | C12 | C8 | H8 | 95.3° | 145.0° |
| C8 | C13 | H131 | H132 | 138.7° | 145.7° |
| C13 | C8 | O2 | H8 | 118.6° | 145.8° |
| C13 | C8 | O2 | C3 | 49.9° | 136.2° |
| H131 | C13 | C8 | O2 | 23.0° | 0.0° |
| H131 | C13 | C8 | H8 | 99.8° | 145.0° |
| H132 | C13 | C8 | O2 | 90.3° | 145.0° |
| H132 | C13 | C8 | H8 | 13.5° | 0.1° |
| C8 | O2 | C3 | C2 | 171.3° | 85.5° |
| C8 | O2 | C3 | C4 | 10.6° | 94.2° |
| H8 | C8 | O2 | C3 | 68.7° | 9.6° |
| O2 | C3 | C2 | C4 | 178.2° | 179.7° |
| O2 | C3 | C2 | C7 | 177.9° | 180.0° |
| O2 | C3 | C4 | C5 | 178.0° | 179.7° |
| O2 | C3 | C4 | H4 | 2.0° | 0.3° |
| C2 | C3 | C4 | C5 | 0.1° | 0.5° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C3 | C2 | C7 | C6 | 0.2° | 0.1° |
| C3 | C2 | C7 | H7 | 179.8° | 179.9° |
| C7 | C2 | C3 | C4 | 0.3° | 0.3° |
| C2 | C7 | C6 | C5 | 0.0° | 0.0° |
| C2 | C7 | C6 | H7 | 180.0° | 180.0° |
| C2 | C7 | C6 | H6 | 180.0° | 179.9° |
| C3 | C4 | C5 | H4 | 180.0° | 179.5° |
| C3 | C4 | C5 | C6 | 0.2° | 0.5° |
| C3 | C4 | C5 | C9 | 177.8° | 179.7° |
| C4 | C5 | C6 | C9 | 178.0° | 179.8° |
| C4 | C5 | C6 | C7 | 0.3° | 0.2° |
| C4 | C5 | C6 | H6 | 179.8° | 179.7° |
| C4 | C5 | C9 | C10 | 14.9° | 119.7° |
| C4 | C5 | C9 | C18 | 112.6° | 120.3° |
| C4 | C5 | C9 | H9 | 130.6° | 0.3° |
| H4 | C4 | C5 | C6 | 179.8° | 180.0° |
| H4 | C4 | C5 | C9 | 2.2° | 0.2° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | H7 | 179.9° | 180.0° |
| C6 | C5 | C9 | C10 | 163.1° | 60.0° |
| C6 | C5 | C9 | C18 | 69.4° | 59.9° |
| C6 | C5 | C9 | H9 | 47.4° | 180.0° |
| C9 | C5 | C6 | C7 | 177.8° | 180.0° |
| C9 | C5 | C6 | H6 | 2.2° | 0.0° |
| C5 | C9 | C10 | C18 | 129.0° | 120.0° |
| C5 | C9 | C10 | H9 | 113.7° | 120.0° |
| C5 | C9 | C18 | H9 | 113.9° | 120.0° |
| C5 | C9 | C10 | N1 | 109.8° | 60.0° |
| C5 | C9 | C10 | S1 | 76.2° | 120.0° |
| C5 | C9 | C18 | C19 | 174.2° | 65.0° |
| C5 | C9 | C18 | H181 | 65.8° | 175.0° |
| C5 | C9 | C18 | H182 | 55.8° | 54.9° |
| H6 | C6 | C7 | H7 | 0.0° | 0.1° |
| C10 | C9 | C18 | H9 | 116.4° | 120.1° |
| C9 | C10 | N1 | S1 | 174.7° | 180.0° |
| C9 | C10 | N1 | C11 | 179.6° | 179.7° |
| C9 | C10 | S1 | C14 | 178.9° | 180.0° |
| C10 | C9 | C18 | C19 | 56.2° | 175.0° |
| C10 | C9 | C18 | H181 | 63.8° | 55.1° |
| C10 | C9 | C18 | H182 | 174.5° | 65.0° |
| C18 | C9 | C10 | N1 | 121.2° | 60.0° |
| C18 | C9 | C10 | S1 | 52.8° | 120.0° |
| C9 | C18 | C19 | H181 | 120.0° | 120.0° |
| C9 | C18 | C19 | H182 | 118.4° | 120.0° |
| C9 | C18 | H181 | H182 | 118.5° | 120.0° |
| C9 | C18 | C19 | C20 | 63.4° | 90.0° |
| C9 | C18 | C19 | C22 | 113.2° | 90.3° |
| H9 | C9 | C10 | N1 | 3.9° | 180.0° |
| H9 | C9 | C10 | S1 | 170.1° | 0.1° |
| H9 | C9 | C18 | C19 | 60.3° | 55.0° |
| H9 | C9 | C18 | H181 | 179.7° | 65.0° |
| H9 | C9 | C18 | H182 | 58.1° | 174.9° |
| C10 | N1 | C11 | C14 | 2.8° | 0.5° |
| C10 | N1 | C11 | H11 | 177.3° | 180.0° |
| N1 | C10 | S1 | C14 | 4.3° | 0.0° |
| S1 | C10 | N1 | C11 | 4.8° | 0.3° |
| C10 | S1 | C14 | C11 | 2.8° | 0.3° |
| C10 | S1 | C14 | C15 | 178.3° | 180.0° |
| N1 | C11 | C14 | H11 | 180.0° | 179.5° |
| N1 | C11 | C14 | S1 | 0.5° | 0.5° |
| N1 | C11 | C14 | C15 | 179.4° | 179.8° |
| C11 | C14 | S1 | C15 | 178.9° | 179.7° |
| C11 | C14 | C15 | O3 | 178.9° | 149.6° |
| C11 | C14 | C15 | C16 | 62.9° | 29.6° |
| C11 | C14 | C15 | C17 | 57.9° | 90.3° |
| H11 | C11 | C14 | S1 | 179.5° | 179.9° |
| H11 | C11 | C14 | C15 | 0.6° | 0.4° |
| S1 | C14 | C15 | O3 | 0.1° | 30.0° |
| S1 | C14 | C15 | C16 | 118.3° | 150.0° |
| S1 | C14 | C15 | C17 | 120.9° | 90.0° |
| C14 | C15 | O3 | C16 | 118.7° | 120.0° |
| C14 | C15 | O3 | C17 | 120.6° | 120.0° |
| C14 | C15 | C16 | C17 | 120.1° | 120.0° |
| C14 | C15 | O3 | HO3 | 75.3° | 60.0° |
| C14 | C15 | C16 | F5 | 177.4° | 180.0° |
| C14 | C15 | C16 | F6 | 57.7° | 60.0° |
| C14 | C15 | C16 | F7 | 62.2° | 60.0° |
| C14 | C15 | C17 | F8 | 55.7° | 60.0° |
| C14 | C15 | C17 | F9 | 175.7° | 60.0° |
| C14 | C15 | C17 | F10 | 64.2° | 180.0° |
| O3 | C15 | C16 | C17 | 120.4° | 120.0° |
| O3 | C15 | C16 | F5 | 57.9° | 60.0° |
| O3 | C15 | C16 | F6 | 61.8° | 180.0° |
| O3 | C15 | C16 | F7 | 178.2° | 60.0° |
| O3 | C15 | C17 | F8 | 65.4° | 60.0° |
| O3 | C15 | C17 | F9 | 54.7° | 180.0° |
| O3 | C15 | C17 | F10 | 174.8° | 59.9° |
| C16 | C15 | O3 | HO3 | 43.5° | 180.0° |
| C15 | C16 | F5 | F6 | 119.4° | 120.0° |
| C15 | C16 | F5 | F7 | 121.0° | 120.0° |
| C15 | C16 | F6 | F7 | 120.6° | 120.0° |
| C16 | C15 | C17 | F8 | 175.4° | 180.0° |
| C16 | C15 | C17 | F9 | 64.5° | 60.0° |
| C16 | C15 | C17 | F10 | 55.6° | 60.0° |
| C17 | C15 | O3 | HO3 | 164.1° | 60.0° |
| C17 | C15 | C16 | F5 | 62.5° | 60.0° |
| C17 | C15 | C16 | F6 | 177.8° | 60.0° |
| C17 | C15 | C16 | F7 | 57.9° | 180.0° |
| C15 | C17 | F8 | F9 | 120.4° | 120.0° |
| C15 | C17 | F8 | F10 | 120.5° | 120.0° |
| C15 | C17 | F9 | F10 | 120.6° | 120.0° |
| F5 | C16 | F6 | F7 | 119.6° | 120.0° |
| F8 | C17 | F9 | F10 | 119.0° | 120.0° |
| C19 | C18 | H181 | H182 | 118.5° | 120.0° |
| C18 | C19 | C20 | C22 | 176.6° | 179.8° |
| C18 | C19 | C20 | C21 | 176.3° | 180.0° |
| C18 | C19 | C20 | H20 | 3.8° | 0.0° |
| C18 | C19 | C22 | N2 | 176.3° | 179.7° |
| C18 | C19 | C22 | H22 | 3.8° | 0.2° |
| H181 | C18 | C19 | C20 | 176.6° | 30.0° |
| H181 | C18 | C19 | C22 | 6.8° | 149.8° |
| H182 | C18 | C19 | C20 | 55.0° | 150.0° |
| H182 | C18 | C19 | C22 | 128.4° | 29.7° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C23 | 0.1° | 0.1° |
| C19 | C20 | C21 | H21 | 179.9° | 179.9° |
| C20 | C19 | C22 | N2 | 0.3° | 0.5° |
| C20 | C19 | C22 | H22 | 179.6° | 180.0° |
| C22 | C19 | C20 | C21 | 0.4° | 0.2° |
| C22 | C19 | C20 | H20 | 179.6° | 179.8° |
| C19 | C22 | N2 | H22 | 180.0° | 179.5° |
| C19 | C22 | N2 | C23 | 0.0° | 0.6° |
| C19 | C22 | N2 | O4 | 179.6° | 179.7° |
| C20 | C21 | C23 | H21 | 180.0° | 179.9° |
| C20 | C21 | C23 | N2 | 0.2° | 0.0° |
| C20 | C21 | C23 | H23 | 179.8° | 180.0° |
| H20 | C20 | C21 | C23 | 179.9° | 179.9° |
| H20 | C20 | C21 | H21 | 0.1° | 0.1° |
| C21 | C23 | N2 | C22 | 0.2° | 0.3° |
| C21 | C23 | N2 | H23 | 180.0° | 179.9° |
| C21 | C23 | N2 | O4 | 179.8° | 180.0° |
| H21 | C21 | C23 | N2 | 179.9° | 179.9° |
| H21 | C21 | C23 | H23 | 0.2° | 0.1° |
| C22 | N2 | C23 | O4 | 179.6° | 179.7° |
| C22 | N2 | C23 | H23 | 179.8° | 179.7° |
| H22 | C22 | N2 | C23 | 179.9° | 179.9° |
| H22 | C22 | N2 | O4 | 0.5° | 0.3° |
| H23 | C23 | N2 | O4 | 0.2° | 0.0° |
