File: thymine.mop

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mopac 23.1.2-1
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file content (22 lines) | stat: -rw-r--r-- 1,152 bytes parent folder | download | duplicates (3)
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*
*   -82.505
*
 PM7
Thymine
 H=-78.561 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.46269228 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.35591600 +1  120.6065253 +1    0.0000000 +0     2     1     0
  N     1.38779190 +1  121.3068591 +1   -0.0001445 +1     3     2     1
  C     1.41055802 +1  121.9531820 +1   -0.0161651 +1     4     3     2
  N     1.39461057 +1  116.4944421 +1   -0.0078307 +1     5     4     3
  O     1.20752663 +1  127.3499117 +1  179.9918841 +1     1     2     3
  C     1.48196301 +1  116.0451789 +1 -179.9717208 +1     2     1     3
  O     1.21148732 +1  120.4082534 +1  179.9959353 +1     5     4     6
  H     1.09658554 +1  122.9616433 +1 -179.9994461 +1     3     2     4
  H     1.02362781 +1  117.4020153 +1  179.9954928 +1     6     5     4
  H     1.09664068 +1  113.3770147 +1 -179.7950331 +1     8     2     1
  H     1.10410623 +1  111.1548207 +1 -121.1333585 +1     8     2    12
  H     1.10409499 +1  111.1768167 +1 -117.6794204 +1     8     2    13
  H     1.01554209 +1  120.7441607 +1  179.9990678 +1     4     3     5