Hello,
I've created prepin for additive AMBER simulations for BOC
(t-butyloxycarbonyl) group (see below).
I should mention, though, that the structure of BOC for the calculation of
ESP was taken from 2A x-ray as a part of inhibitor in complex. Properly, it
should be HF/6-31G* optimized. I'll be ready with that after holidays
(in10ten days), you can ask me for that if you want. Though, the differences
aren't grave - in tenths of unit.
Hope this helps,
Martin Lepsik
0 0 2
This is a remark line
molecule.res
BOC XYZ 0
CORRECT OMIT DU BEG
0.0000
1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
4 C2 c3 M 3 2 1 1.540 111.208 180.000 -0.23483
5 H1 hc E 4 3 2 1.103 140.160 163.052 0.05449
6 H2 hc E 4 3 2 1.104 42.106 112.060 0.05449
7 H3 hc E 4 3 2 1.103 71.882 -100.720 0.05449
8 C1 c3 M 4 3 2 1.543 105.445 7.455 0.54040
9 C3 c3 3 8 4 3 1.545 107.240 -16.039 -0.23483
10 H4 hc E 9 8 4 1.102 113.422 -173.731 0.05449
11 H5 hc E 9 8 4 1.103 109.983 -54.355 0.05449
12 H6 hc E 9 8 4 1.102 110.903 65.073 0.05449
13 C4 c3 3 8 4 3 1.544 107.361 -135.615 -0.23483
14 H7 hc E 13 8 4 1.102 113.047 175.882 0.05449
15 H8 hc E 13 8 4 1.102 110.374 -63.567 0.05449
16 H9 hc E 13 8 4 1.104 110.652 55.915 0.05449
17 O5 os M 8 4 3 1.450 106.355 105.143 -0.50434
18 C6 c M 17 8 4 1.352 120.293 178.007 0.71714
19 O7 o E 18 17 8 1.227 125.860 9.829 -0.53913
LOOP
IMPROPER
+M O7 C6 O5
DONE
STOP
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Received on Fri Sep 12 2003 - 16:53:01 PDT
