File: phenol.mop

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file content (20 lines) | stat: -rw-r--r-- 1,039 bytes parent folder | download | duplicates (3)
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*
*   -22.158
*
 NOINTER NOXYZ PM7
Phenol
 D=1.45 HR=C&P1970 H=-23.04 DR=NLM1967
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.35942368 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39552552 +1  122.3886933 +1    0.0000000 +0     2     1     0
  C     1.39957282 +1  122.5486885 +1 -179.9976759 +1     2     3     1
  C     1.39382430 +1  118.0580635 +1  179.9992589 +1     3     2     1
  C     1.38927413 +1  118.1090659 +1 -179.9959763 +1     4     2     1
  C     1.39309646 +1  120.5199153 +1    0.0103948 +1     5     3     2
  H     0.98706849 +1  112.1936001 +1    0.0042430 +1     1     2     3
  H     1.08333865 +1  121.1993330 +1   -0.0024058 +1     3     2     1
  H     1.08632698 +1  119.9610242 +1    0.0011911 +1     4     2     1
  H     1.08972376 +1  119.5590059 +1 -179.9956665 +1     5     3     2
  H     1.08986948 +1  119.6920109 +1 -179.9968495 +1     6     4     2
  H     1.08659157 +1  119.9841714 +1 -179.9947462 +1     7     5     3