M99
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C1 | sing | 1.36Å | 1.35Å | |
| F2 | C1 | sing | 1.36Å | 1.35Å | |
| C1 | O1 | sing | 1.42Å | 1.42Å | |
| C1 | H11 | sing | 1.10Å | 1.12Å | |
| O1 | C2 | sing | 1.36Å | 1.37Å | |
| C12 | C13 | sing | 1.50Å | 1.54Å | |
| C12 | C8 | sing | 1.51Å | 1.53Å | |
| C12 | H121 | sing | 1.08Å | 1.11Å | |
| C12 | H122 | sing | 1.08Å | 1.11Å | |
| C13 | C8 | sing | 1.50Å | 1.53Å | |
| C13 | H131 | sing | 1.08Å | 1.12Å | |
| C13 | H132 | sing | 1.08Å | 1.11Å | |
| C8 | O2 | sing | 1.43Å | 1.41Å | |
| C8 | H88 | sing | 1.09Å | 1.12Å | |
| O2 | C3 | sing | 1.36Å | 1.35Å | |
| C2 | C3 | doub | 1.40Å | 1.37Å | Aromatic |
| C2 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | H44 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C9 | sing | 1.49Å | 1.53Å | |
| C6 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | H66 | sing | 1.09Å | 1.10Å | |
| C7 | H77 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C9 | C18 | sing | 1.56Å | 1.54Å | |
| C9 | H99 | sing | 1.11Å | 1.11Å | |
| C10 | N1 | doub | 1.28Å | 1.36Å | Aromatic |
| C10 | S1 | sing | 1.69Å | 1.66Å | Aromatic |
| C11 | N1 | sing | 1.38Å | 1.44Å | Aromatic |
| C11 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | H111 | sing | 1.08Å | 1.10Å | |
| S1 | C14 | sing | 1.71Å | 1.67Å | Aromatic |
| C14 | C15 | sing | 1.47Å | 1.51Å | |
| C15 | O3 | sing | 1.45Å | 1.43Å | |
| C15 | C16 | sing | 1.55Å | 1.56Å | |
| C15 | C17 | sing | 1.55Å | 1.56Å | |
| C16 | F5 | sing | 1.35Å | 1.36Å | |
| C16 | F6 | sing | 1.35Å | 1.35Å | |
| C16 | F7 | sing | 1.35Å | 1.36Å | |
| C17 | F8 | sing | 1.35Å | 1.35Å | |
| C17 | F9 | sing | 1.35Å | 1.36Å | |
| C17 | F10 | sing | 1.35Å | 1.35Å | |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C18 | H181 | sing | 1.10Å | 1.12Å | |
| C18 | H182 | sing | 1.10Å | 1.12Å | |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | H220 | sing | 1.09Å | 1.10Å | |
| C21 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | H221 | sing | 1.08Å | 1.10Å | |
| C22 | N2 | doub | 1.34Å | 1.40Å | Aromatic |
| C22 | H222 | sing | 1.08Å | 1.10Å | |
| C23 | N2 | sing | 1.34Å | 1.39Å | Aromatic |
| C23 | H223 | sing | 1.08Å | 1.10Å | |
| O4 | N2 | sing | 1.38Å | 1.34Å | |
| HO1 | O3 | sing | 0.96Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C1 | F2 | 111.9° | 106.5° |
| F1 | C1 | O1 | 109.1° | 107.6° |
| F1 | C1 | H11 | 108.7° | 108.6° |
| F2 | C1 | O1 | 111.4° | 109.2° |
| F2 | C1 | H11 | 106.3° | 111.3° |
| O1 | C1 | H11 | 109.3° | 113.5° |
| C1 | O1 | C2 | 117.8° | 117.3° |
| O1 | C2 | C3 | 117.1° | 120.6° |
| O1 | C2 | C7 | 123.0° | 119.5° |
| C13 | C12 | C8 | 59.9° | 60.1° |
| C13 | C12 | H121 | 135.1° | 117.8° |
| C13 | C12 | H122 | 135.1° | 117.7° |
| C12 | C13 | C8 | 59.9° | 60.1° |
| C12 | C13 | H131 | 135.1° | 117.9° |
| C12 | C13 | H132 | 135.1° | 117.8° |
| C8 | C12 | H121 | 135.1° | 118.1° |
| C8 | C12 | H122 | 135.1° | 118.0° |
| C12 | C8 | C13 | 60.3° | 59.8° |
| C12 | C8 | O2 | 144.2° | 116.4° |
| C12 | C8 | H88 | 143.0° | 116.9° |
| H121 | C12 | H122 | 70.4° | 114.5° |
| C8 | C13 | H131 | 135.1° | 118.2° |
| C8 | C13 | H132 | 135.1° | 118.0° |
| C13 | C8 | O2 | 144.8° | 116.3° |
| C13 | C8 | H88 | 142.3° | 117.0° |
| H131 | C13 | H132 | 70.4° | 114.4° |
| O2 | C8 | H88 | 42.8° | 117.7° |
| C8 | O2 | C3 | 115.4° | 117.0° |
| O2 | C3 | C2 | 116.8° | 120.5° |
| O2 | C3 | C4 | 122.4° | 119.5° |
| C3 | C2 | C7 | 119.9° | 119.9° |
| C2 | C3 | C4 | 120.7° | 120.0° |
| C2 | C7 | C6 | 119.6° | 120.0° |
| C2 | C7 | H77 | 119.8° | 120.3° |
| C3 | C4 | C5 | 120.4° | 120.0° |
| C3 | C4 | H44 | 120.0° | 119.9° |
| C5 | C4 | H44 | 119.6° | 120.2° |
| C4 | C5 | C6 | 118.4° | 120.0° |
| C4 | C5 | C9 | 120.9° | 120.0° |
| C6 | C5 | C9 | 120.7° | 120.0° |
| C5 | C6 | C7 | 121.0° | 120.0° |
| C5 | C6 | H66 | 119.1° | 120.4° |
| C5 | C9 | C10 | 111.5° | 112.7° |
| C5 | C9 | C18 | 111.9° | 115.0° |
| C5 | C9 | H99 | 106.7° | 107.2° |
| C7 | C6 | H66 | 120.0° | 119.6° |
| C6 | C7 | H77 | 120.6° | 119.6° |
| C10 | C9 | C18 | 110.3° | 110.7° |
| C10 | C9 | H99 | 108.4° | 106.0° |
| C9 | C10 | N1 | 124.2° | 122.5° |
| C9 | C10 | S1 | 124.5° | 117.5° |
| C18 | C9 | H99 | 108.0° | 104.4° |
| C9 | C18 | C19 | 114.0° | 114.2° |
| C9 | C18 | H181 | 110.5° | 109.0° |
| C9 | C18 | H182 | 110.5° | 111.1° |
| N1 | C10 | S1 | 111.3° | 120.0° |
| C10 | N1 | C11 | 114.6° | 106.9° |
| C10 | S1 | C14 | 93.2° | 87.6° |
| N1 | C11 | C14 | 107.1° | 116.0° |
| N1 | C11 | H111 | 127.2° | 118.9° |
| C14 | C11 | H111 | 125.7° | 125.1° |
| C11 | C14 | S1 | 113.6° | 109.6° |
| C11 | C14 | C15 | 123.5° | 129.8° |
| S1 | C14 | C15 | 122.8° | 120.6° |
| C14 | C15 | O3 | 109.2° | 111.7° |
| C14 | C15 | C16 | 110.1° | 113.4° |
| C14 | C15 | C17 | 109.7° | 113.3° |
| O3 | C15 | C16 | 106.2° | 104.2° |
| O3 | C15 | C17 | 109.6° | 104.1° |
| C15 | O3 | HO1 | 109.5° | 104.9° |
| C16 | C15 | C17 | 111.9° | 109.3° |
| C15 | C16 | F5 | 110.0° | 110.2° |
| C15 | C16 | F6 | 108.5° | 111.7° |
| C15 | C16 | F7 | 110.4° | 112.7° |
| C15 | C17 | F8 | 109.4° | 110.2° |
| C15 | C17 | F9 | 110.3° | 112.8° |
| C15 | C17 | F10 | 109.7° | 111.7° |
| F5 | C16 | F6 | 109.3° | 107.7° |
| F5 | C16 | F7 | 109.2° | 107.2° |
| F6 | C16 | F7 | 109.4° | 107.1° |
| F8 | C17 | F9 | 108.8° | 107.2° |
| F8 | C17 | F10 | 109.4° | 107.7° |
| F9 | C17 | F10 | 109.2° | 107.1° |
| C19 | C18 | H181 | 110.6° | 107.8° |
| C19 | C18 | H182 | 110.6° | 109.1° |
| C18 | C19 | C20 | 119.7° | 119.8° |
| C18 | C19 | C22 | 120.8° | 119.7° |
| H181 | C18 | H182 | 99.7° | 105.2° |
| C20 | C19 | C22 | 119.5° | 120.5° |
| C19 | C20 | C21 | 120.0° | 119.0° |
| C19 | C20 | H220 | 119.7° | 121.3° |
| C19 | C22 | N2 | 120.2° | 119.2° |
| C19 | C22 | H222 | 119.8° | 124.4° |
| C21 | C20 | H220 | 120.3° | 119.6° |
| C20 | C21 | C23 | 120.9° | 118.8° |
| C20 | C21 | H221 | 119.9° | 120.6° |
| C23 | C21 | H221 | 119.3° | 120.6° |
| C21 | C23 | N2 | 119.2° | 120.1° |
| C21 | C23 | H223 | 120.3° | 123.1° |
| N2 | C22 | H222 | 120.0° | 116.4° |
| C22 | N2 | C23 | 120.2° | 122.4° |
| C22 | N2 | O4 | 119.8° | 118.9° |
| N2 | C23 | H223 | 120.6° | 116.8° |
| C23 | N2 | O4 | 120.0° | 118.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C1 | F2 | O1 | 122.5° | 115.9° |
| F1 | C1 | F2 | H11 | 118.6° | 118.2° |
| F1 | C1 | O1 | H11 | 118.8° | 120.1° |
| F1 | C1 | O1 | C2 | 64.2° | 150.1° |
| F2 | C1 | O1 | H11 | 117.2° | 124.7° |
| F2 | C1 | O1 | C2 | 59.9° | 94.7° |
| C1 | O1 | C2 | C3 | 171.5° | 150.0° |
| C1 | O1 | C2 | C7 | 8.4° | 30.0° |
| H11 | C1 | O1 | C2 | 177.1° | 30.0° |
| O1 | C2 | C3 | O2 | 2.7° | 0.1° |
| O1 | C2 | C3 | C7 | 179.9° | 180.0° |
| O1 | C2 | C3 | C4 | 179.5° | 180.0° |
| O1 | C2 | C7 | C6 | 179.7° | 180.0° |
| O1 | C2 | C7 | H77 | 0.3° | 0.0° |
| C13 | C12 | C8 | H121 | 125.3° | 107.6° |
| C13 | C12 | C8 | H122 | 125.2° | 107.6° |
| C13 | C12 | H121 | H122 | 135.0° | 144.9° |
| C12 | C13 | C8 | H131 | 125.3° | 107.7° |
| C12 | C13 | C8 | H132 | 125.2° | 107.7° |
| C12 | C13 | H131 | H132 | 135.0° | 145.0° |
| C13 | C12 | C8 | O2 | 144.9° | 106.5° |
| C13 | C12 | C8 | H88 | 139.2° | 107.0° |
| C8 | C12 | H121 | H122 | 135.0° | 146.0° |
| C12 | C8 | O2 | H88 | 120.9° | 146.2° |
| C12 | C8 | O2 | C3 | 172.9° | 153.8° |
| H121 | C12 | C13 | H131 | 109.5° | 143.7° |
| H121 | C12 | C13 | H132 | 0.0° | 0.1° |
| H121 | C12 | C8 | O2 | 19.6° | 145.9° |
| H121 | C12 | C8 | H88 | 95.5° | 0.6° |
| H122 | C12 | C13 | H131 | 0.0° | 0.1° |
| H122 | C12 | C13 | H132 | 109.5° | 143.9° |
| H122 | C12 | C8 | O2 | 89.9° | 1.1° |
| H122 | C12 | C8 | H88 | 13.9° | 145.4° |
| C8 | C13 | H131 | H132 | 135.1° | 145.9° |
| C13 | C8 | O2 | H88 | 119.3° | 146.2° |
| C13 | C8 | O2 | C3 | 53.1° | 86.2° |
| H131 | C13 | C8 | O2 | 90.5° | 1.0° |
| H131 | C13 | C8 | H88 | 14.7° | 145.4° |
| H132 | C13 | C8 | O2 | 19.0° | 145.7° |
| H132 | C13 | C8 | H88 | 94.8° | 0.8° |
| C8 | O2 | C3 | C2 | 163.6° | 120.0° |
| C8 | O2 | C3 | C4 | 18.6° | 60.1° |
| H88 | C8 | O2 | C3 | 66.2° | 60.1° |
| O2 | C3 | C2 | C4 | 177.8° | 179.9° |
| O2 | C3 | C2 | C7 | 177.3° | 179.9° |
| O2 | C3 | C4 | C5 | 177.2° | 179.9° |
| O2 | C3 | C4 | H44 | 2.8° | 0.1° |
| C2 | C3 | C4 | C5 | 0.4° | 0.1° |
| C2 | C3 | C4 | H44 | 179.6° | 180.0° |
| C3 | C2 | C7 | C6 | 0.2° | 0.0° |
| C3 | C2 | C7 | H77 | 179.8° | 180.0° |
| C7 | C2 | C3 | C4 | 0.4° | 0.0° |
| C2 | C7 | C6 | C5 | 0.0° | 0.0° |
| C2 | C7 | C6 | H77 | 180.0° | 180.0° |
| C2 | C7 | C6 | H66 | 180.0° | 180.0° |
| C3 | C4 | C5 | H44 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C3 | C4 | C5 | C9 | 178.4° | 179.9° |
| C4 | C5 | C6 | C9 | 178.6° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.0° |
| C4 | C5 | C6 | H66 | 180.0° | 180.0° |
| C4 | C5 | C9 | C10 | 33.3° | 63.8° |
| C4 | C5 | C9 | C18 | 157.3° | 64.4° |
| C4 | C5 | C9 | H99 | 84.9° | 180.0° |
| H44 | C4 | C5 | C6 | 179.8° | 180.0° |
| H44 | C4 | C5 | C9 | 1.7° | 0.0° |
| C5 | C6 | C7 | H66 | 180.0° | 180.0° |
| C5 | C6 | C7 | H77 | 180.0° | 180.0° |
| C6 | C5 | C9 | C10 | 148.2° | 116.2° |
| C6 | C5 | C9 | C18 | 24.2° | 115.6° |
| C6 | C5 | C9 | H99 | 93.7° | 0.0° |
| C9 | C5 | C6 | C7 | 178.6° | 180.0° |
| C9 | C5 | C6 | H66 | 1.4° | 0.0° |
| C5 | C9 | C10 | C18 | 124.9° | 130.4° |
| C5 | C9 | C10 | H99 | 117.1° | 117.0° |
| C5 | C9 | C18 | H99 | 117.1° | 117.2° |
| C5 | C9 | C10 | N1 | 83.0° | 93.0° |
| C5 | C9 | C10 | S1 | 99.2° | 86.9° |
| C5 | C9 | C18 | C19 | 179.1° | 57.2° |
| C5 | C9 | C18 | H181 | 53.8° | 177.8° |
| C5 | C9 | C18 | H182 | 55.6° | 66.7° |
| H66 | C6 | C7 | H77 | 0.0° | 0.0° |
| C10 | C9 | C18 | H99 | 118.3° | 113.7° |
| C9 | C10 | N1 | S1 | 178.0° | 180.0° |
| C9 | C10 | N1 | C11 | 179.1° | 180.0° |
| C9 | C10 | S1 | C14 | 178.4° | 180.0° |
| C10 | C9 | C18 | C19 | 54.5° | 173.6° |
| C10 | C9 | C18 | H181 | 70.8° | 53.1° |
| C10 | C9 | C18 | H182 | 179.7° | 62.5° |
| C18 | C9 | C10 | N1 | 41.9° | 37.4° |
| C18 | C9 | C10 | S1 | 135.9° | 142.6° |
| C9 | C18 | C19 | H181 | 125.3° | 121.2° |
| C9 | C18 | C19 | H182 | 125.3° | 125.0° |
| C9 | C18 | H181 | H182 | 116.4° | 119.2° |
| C9 | C18 | C19 | C20 | 146.6° | 90.1° |
| C9 | C18 | C19 | C22 | 33.1° | 90.0° |
| H99 | C9 | C10 | N1 | 159.9° | 150.0° |
| H99 | C9 | C10 | S1 | 17.9° | 30.0° |
| H99 | C9 | C18 | C19 | 63.8° | 60.0° |
| H99 | C9 | C18 | H181 | 170.9° | 60.6° |
| H99 | C9 | C18 | H182 | 61.5° | 176.1° |
| C10 | N1 | C11 | C14 | 0.3° | 0.1° |
| C10 | N1 | C11 | H111 | 179.7° | 180.0° |
| N1 | C10 | S1 | C14 | 3.5° | 0.0° |
| S1 | C10 | N1 | C11 | 2.8° | 0.0° |
| C10 | S1 | C14 | C11 | 3.4° | 0.1° |
| C10 | S1 | C14 | C15 | 178.6° | 179.9° |
| N1 | C11 | C14 | H111 | 180.0° | 179.9° |
| N1 | C11 | C14 | S1 | 2.3° | 0.1° |
| N1 | C11 | C14 | C15 | 179.8° | 180.0° |
| C11 | C14 | S1 | C15 | 177.9° | 179.9° |
| C11 | C14 | C15 | O3 | 178.5° | 177.3° |
| C11 | C14 | C15 | C16 | 62.3° | 59.9° |
| C11 | C14 | C15 | C17 | 61.3° | 65.5° |
| H111 | C11 | C14 | S1 | 177.7° | 180.0° |
| H111 | C11 | C14 | C15 | 0.2° | 0.1° |
| S1 | C14 | C15 | O3 | 3.7° | 2.5° |
| S1 | C14 | C15 | C16 | 120.0° | 119.9° |
| S1 | C14 | C15 | C17 | 116.4° | 114.7° |
| C14 | C15 | O3 | C16 | 118.7° | 122.8° |
| C14 | C15 | O3 | C17 | 120.3° | 122.7° |
| C14 | C15 | C16 | C17 | 122.3° | 127.5° |
| C14 | C15 | C16 | F5 | 179.3° | 60.0° |
| C14 | C15 | C16 | F6 | 59.8° | 59.6° |
| C14 | C15 | C16 | F7 | 60.2° | 179.7° |
| C14 | C15 | C17 | F8 | 57.0° | 60.0° |
| C14 | C15 | C17 | F9 | 176.7° | 59.7° |
| C14 | C15 | C17 | F10 | 62.9° | 179.7° |
| C14 | C15 | O3 | HO1 | 73.0° | 162.4° |
| O3 | C15 | C16 | C17 | 119.5° | 110.8° |
| O3 | C15 | C16 | F5 | 61.2° | 61.7° |
| O3 | C15 | C16 | F6 | 58.4° | 178.6° |
| O3 | C15 | C16 | F7 | 178.3° | 58.0° |
| O3 | C15 | C17 | F8 | 62.9° | 178.3° |
| O3 | C15 | C17 | F9 | 56.8° | 62.0° |
| O3 | C15 | C17 | F10 | 177.1° | 58.7° |
| C15 | C16 | F5 | F6 | 119.0° | 122.1° |
| C15 | C16 | F5 | F7 | 121.3° | 123.0° |
| C15 | C16 | F6 | F7 | 120.6° | 123.9° |
| C16 | C15 | C17 | F8 | 179.6° | 67.5° |
| C16 | C15 | C17 | F9 | 60.8° | 172.8° |
| C16 | C15 | C17 | F10 | 59.6° | 52.1° |
| C16 | C15 | O3 | HO1 | 45.6° | 39.6° |
| C17 | C15 | C16 | F5 | 58.4° | 172.4° |
| C17 | C15 | C16 | F6 | 177.9° | 67.9° |
| C17 | C15 | C16 | F7 | 62.1° | 52.7° |
| C15 | C17 | F8 | F9 | 120.6° | 123.0° |
| C15 | C17 | F8 | F10 | 120.2° | 122.1° |
| C15 | C17 | F9 | F10 | 120.7° | 123.3° |
| C17 | C15 | O3 | HO1 | 166.7° | 74.9° |
| F5 | C16 | F6 | F7 | 119.5° | 115.0° |
| F8 | C17 | F9 | F10 | 119.3° | 115.3° |
| C19 | C18 | H181 | H182 | 116.4° | 116.3° |
| C18 | C19 | C20 | C22 | 179.8° | 179.9° |
| C18 | C19 | C20 | C21 | 179.7° | 179.9° |
| C18 | C19 | C20 | H220 | 0.3° | 0.0° |
| C18 | C19 | C22 | N2 | 179.6° | 180.0° |
| C18 | C19 | C22 | H222 | 0.4° | 0.0° |
| H181 | C18 | C19 | C20 | 21.4° | 31.2° |
| H181 | C18 | C19 | C22 | 158.4° | 148.7° |
| H182 | C18 | C19 | C20 | 88.1° | 145.0° |
| H182 | C18 | C19 | C22 | 92.1° | 34.9° |
| C19 | C20 | C21 | H220 | 180.0° | 180.0° |
| C19 | C20 | C21 | C23 | 0.0° | 0.0° |
| C19 | C20 | C21 | H221 | 180.0° | 180.0° |
| C20 | C19 | C22 | N2 | 0.2° | 0.0° |
| C20 | C19 | C22 | H222 | 179.8° | 179.9° |
| C22 | C19 | C20 | C21 | 0.1° | 0.0° |
| C22 | C19 | C20 | H220 | 179.9° | 179.9° |
| C19 | C22 | N2 | H222 | 180.0° | 179.9° |
| C19 | C22 | N2 | C23 | 0.2° | 0.0° |
| C19 | C22 | N2 | O4 | 178.9° | 180.0° |
| C20 | C21 | C23 | H221 | 180.0° | 180.0° |
| C20 | C21 | C23 | N2 | 0.0° | 0.0° |
| C20 | C21 | C23 | H223 | 180.0° | 180.0° |
| H220 | C20 | C21 | C23 | 180.0° | 180.0° |
| H220 | C20 | C21 | H221 | 0.0° | 0.0° |
| C21 | C23 | N2 | C22 | 0.2° | 0.0° |
| C21 | C23 | N2 | H223 | 180.0° | 180.0° |
| C21 | C23 | N2 | O4 | 179.0° | 180.0° |
| H221 | C21 | C23 | N2 | 180.0° | 180.0° |
| H221 | C21 | C23 | H223 | 0.0° | 0.0° |
| C22 | N2 | C23 | O4 | 179.1° | 179.9° |
| C22 | N2 | C23 | H223 | 179.8° | 180.0° |
| H222 | C22 | N2 | C23 | 179.8° | 179.9° |
| H222 | C22 | N2 | O4 | 1.1° | 0.1° |
| H223 | C23 | N2 | O4 | 1.1° | 0.1° |
