File: triethoxyborane.mop

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file content (33 lines) | stat: -rw-r--r-- 1,966 bytes parent folder | download | duplicates (2)
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*
*  -234.168
*
 PM7
Triethoxyborane
 H=-239.5 HR=HLKS1979
 XX     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  B     1.00000000 +0    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.40629302 +1   67.3820085 +1    0.0000000 +0     2     1     0
  O     1.40619956 +1  120.7453767 +1  111.9667653 +1     2     1     3
  O     1.40525913 +1   82.6157747 +1 -127.9475097 +1     2     1     3
  C     1.40682720 +1  118.6181841 +1  -67.0798870 +1     3     2     1
  C     1.41366915 +1  117.2242518 +1  -80.4583044 +1     4     2     1
  C     1.41409197 +1  116.9755304 +1 -120.3476497 +1     5     2     1
  H     1.10704548 +1  110.2138300 +1   52.4955581 +1     6     3     2
  H     1.11026590 +1  102.3849579 +1  168.5580417 +1     6     3     2
  C     1.52559080 +1  111.2336359 +1  -72.0521105 +1     6     3     2
  H     1.10682974 +1  109.5905637 +1  -58.9271772 +1     7     4     2
  H     1.10678635 +1  109.4591883 +1   60.7590552 +1     7     4     2
  C     1.52825171 +1  104.9044452 +1 -179.1074626 +1     7     4     2
  H     1.10677883 +1  109.5866583 +1   59.6505297 +1     8     5     2
  C     1.52816428 +1  104.8834384 +1  179.8157432 +1     8     5     2
  H     1.10687521 +1  109.5475107 +1  -60.0279594 +1     8     5     2
  H     1.09901588 +1  111.2552501 +1   67.9817113 +1    11     6     3
  H     1.09411580 +1  111.3877858 +1 -172.0428948 +1    11     6     3
  H     1.09638036 +1  111.1104941 +1  -51.3734559 +1    11     6     3
  H     1.09698636 +1  110.9356605 +1   59.3542530 +1    14     7     4
  H     1.09364612 +1  111.2273504 +1 -179.9878622 +1    14     7     4
  H     1.09695169 +1  110.9406157 +1  -59.3215852 +1    14     7     4
  H     1.09683523 +1  110.9670679 +1   59.4070520 +1    16     8     5
  H     1.09379611 +1  111.2254973 +1 -179.8988895 +1    16     8     5
  H     1.09705179 +1  110.9081795 +1  -59.2458123 +1    16     8     5