表1
优化了gemiflo沙星的几何参数、键长(Å)和键角(°)。
|
| 美国没有。 |
优化的参数 |
键长 |
优化的参数 |
键角 |
|
| 1 |
F1-C25 |
1.3568 |
N9-O3-C28 |
108.7776 |
| 2 |
O2 = C24 |
1.2292 |
C27-O4-H45 |
108.8845 |
| 3. |
O3-N9 |
1.4063 |
C11-N6-C14 |
119.7248 |
| 4 |
O3-C28 |
1.425 |
C11-N6-C18 |
120.7158 |
| 5 |
O4-C27 |
1.3734 |
C14-N6-C18 |
119.1417 |
| 6 |
O4-H45 |
0.9675 |
C16-N7-C17 |
112.2795 |
| 7 |
O5 = C27 |
1.2025 |
C16-N7-C20 |
120.2429 |
| 8 |
N6-C11 |
1.4508 |
C17-N7-C20 |
125.3726 |
| 9 |
N6-C14 |
1.4014 |
C14-N8-C20 |
119.5509 |
| 10 |
N6-C18 |
1.3673 |
O3-N9-C19 |
111.185 |
| 11 |
N7-C16 |
1.4734 |
C22-N10-H43 |
109.9774 |
| 12 |
N7-C17 |
1.4695 |
C22-N10-H44 |
109.7683 |
| 13 |
N7-C20 |
1.3647 |
H43-N10-H44 |
106.2508 |
| 14 |
N8-C14 |
1.3369 |
N6-C11-C12 |
119.8908 |
| 15 |
N8-C20 |
1.3412 |
N6-C11-C13 |
119.6133 |
| 16 |
N9-C19 |
1.2761 |
N6-C11-H29 |
113.1169 |
| 17 |
N10-C22 |
1.4655 |
C12-C11-H29 |
116.832 |
| 18 |
N10-H43 |
1.0166 |
C13-C11-H29 |
117.5714 |
| 19 |
N10-H44 |
1.018 |
C11-C12-H30 |
117.0507 |
| 20. |
C11-C12 |
1.5012 |
C11-C12-H31 |
117.4329 |
| 21 |
C11-C13 |
1.5077 |
C13-C12-H30 |
117.2739 |
| 22 |
C11-H29 |
1.0867 |
C13-C12-H31 |
119.4588 |
| 23 |
C12-C13 |
1.5081 |
H30-C12-H31 |
114.7379 |
| 24 |
C12-H30 |
1.0845 |
C11-C13-H32 |
118.7106 |
| 25 |
C12-H31 |
1.0847 |
C11-C13-H33 |
117.2653 |
| 26 |
C13-H32 |
1.0853 |
C12-C13-H32 |
117.1928 |
| 27 |
C13-H33 |
1.0851 |
C12-C13-H33 |
119.3677 |
| 28 |
C14-C21 |
1.4051 |
H32-C13-H33 |
114.1386 |
| 29 |
C15-C16 |
1.5356 |
N6-C14-N8 |
116.6219 |
| 30. |
C15-C19 |
1.5101 |
N6-C14-C21 |
119.0267 |
| 31 |
C15-C22 |
1.546 |
N8-C14-C21 |
124.3514 |
| 32 |
C15-H34 |
1.095 |
C16-C15-C19 |
103.1176 |
| 33 |
C16-H35 |
1.0901 |
C16-C15-C22 |
112.5205 |
| 34 |
C16-H36 |
1.0988 |
C16-C15-H34 |
111.7457 |
| 35 |
C17-C19 |
1.5139 |
C19-C15-C22 |
111.514 |
| 36 |
C17-H37 |
1.093 |
C19-C15-H34 |
109.6012 |
| 37 |
C17-H38 |
1.0974 |
C22-C15-H34 |
108.2916 |
| 38 |
C18-C23 |
1.3673 |
N7-C16-C15 |
104.2976 |
| 39 |
C18-H39 |
1.084 |
N7-C16-H35 |
110.6862 |
| 40 |
C20-C25 |
1.428 |
N7-C16-H36 |
110.474 |
| 41 |
C21-C24 |
1.4753 |
C15-C16-H35 |
111.9643 |
| 42 |
C21-C26 |
1.4077 |
C15-C16-H36 |
111.7943 |
| 43 |
C22-H40 |
1.0995 |
H35-C16-H36 |
107.6519 |
| 44 |
C22-H41 |
1.0964 |
N7-C17-C19 |
102.8584 |
| 45 |
C23-C24 |
1.4728 |
N7-C17-H37 |
111.4483 |
| 46 |
C23-C27 |
1.4958 |
N7-C17-H38 |
112.38 |
| 47 |
C25-C26 |
1.3663 |
C19-C17-H37 |
111.6618 |
| 48 |
C26-H42 |
1.0846 |
C19-C17-H38 |
111.1651 |
| 49 |
C28-H46 |
1.0921 |
H37-C17-H38 |
107.3873 |
| 50 |
C28-H47 |
1.0954 |
N6-C18-C23 |
124.8211 |
| 51 |
C28-H48 |
1.0953 |
N6-C18-H39 |
114.179 |
|
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