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Open Babel molecule report (molreport)

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Open Babel report format (report)ΒΆ

A detailed report on the geometry of a molecule

The report format presents a report of various molecular information, including:

  • Filename / molecule title
  • Molecular formula
  • Mass
  • Exact mass (i.e., for high-resolution mass spectrometry, the mass of the most abundant elements)
  • Total charge (if not electrically neutral)
  • Total spin (if not singlet)
  • Interatomic distances
  • Atomic charges
  • Bond angles
  • Dihedral angles
  • Chirality information (including which atoms are chiral)
  • Additional comments in the input file

Example for benzene:

FILENAME: benzene.report
FORMULA: C6H6
MASS: 78.1118
EXACT MASS: 78.0469502
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000
   C   2    1.3958     0.0000
   C   3    2.4176     1.3958     0.0000
   C   4    2.7916     2.4176     1.3958     0.0000
   C   5    2.4176     2.7916     2.4176     1.3958     0.0000
   C   6    1.3958     2.4176     2.7916     2.4176     1.3958     0.0000
   H   7    1.0846     2.1537     3.4003     3.8761     3.4003     2.1537
   H   8    2.1537     1.0846     2.1537     3.4003     3.8761     3.4003
   H   9    3.4003     2.1537     1.0846     2.1537     3.4003     3.8761
   H  10    3.8761     3.4003     2.1537     1.0846     2.1537     3.4003
   H  11    3.4003     3.8761     3.4003     2.1537     1.0846     2.1537
   H  12    2.1537     3.4003     3.8761     3.4003     2.1537     1.0846

              H   7      H   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   H   7    0.0000
   H   8    2.4803     0.0000
   H   9    4.2961     2.4804     0.0000
   H  10    4.9607     4.2961     2.4803     0.0000
   H  11    4.2961     4.9607     4.2961     2.4803     0.0000
   H  12    2.4803     4.2961     4.9607     4.2961     2.4804     0.0000

ATOMIC CHARGES
   C   1   -0.1000000000
   C   2   -0.1000000000
   C   3   -0.1000000000
   C   4   -0.1000000000
   C   5   -0.1000000000
   C   6   -0.1000000000
   H   7    0.1000000000
   H   8    0.1000000000
   H   9    0.1000000000
   H  10    0.1000000000
   H  11    0.1000000000
   H  12    0.1000000000

BOND ANGLES
   7    1    2   HC  Car  Car    120.000
   1    2    3  Car  Car  Car    120.000
   1    2    8  Car  Car   HC    120.000
   8    2    3   HC  Car  Car    120.000
   2    3    4  Car  Car  Car    120.000
   2    3    9  Car  Car   HC    120.000
   9    3    4   HC  Car  Car    120.000
   3    4    5  Car  Car  Car    120.000
   3    4   10  Car  Car   HC    120.000
  10    4    5   HC  Car  Car    120.000
   4    5    6  Car  Car  Car    120.000
   4    5   11  Car  Car   HC    120.000
  11    5    6   HC  Car  Car    120.000
   5    6    1  Car  Car  Car    120.000
   5    6   12  Car  Car   HC    120.000
  12    6    1   HC  Car  Car    120.000
   6    1    2  Car  Car  Car    120.000
   6    1    7  Car  Car   HC    120.000
   2    1    7  Car  Car   HC    120.000
   3    2    8  Car  Car   HC    120.000
   4    3    9  Car  Car   HC    120.000
   5    4   10  Car  Car   HC    120.000
   6    5   11  Car  Car   HC    120.000
   1    6   12  Car  Car   HC    120.000

TORSION ANGLES
   6    1    2    3      0.026
   6    1    2    8   -179.974
   7    1    2    3    179.974
   7    1    2    8     -0.026
   1    2    3    4     -0.026
   1    2    3    9   -179.974
   8    2    3    4    179.974
   8    2    3    9      0.026
   2    3    4    5      0.026
   2    3    4   10    179.974
   9    3    4    5    179.974
   9    3    4   10     -0.026
   3    4    5    6     -0.026
   3    4    5   11    179.974
  10    4    5    6   -179.974
  10    4    5   11      0.026
   4    5    6    1      0.026
   4    5    6   12    179.974
  11    5    6    1   -179.974
  11    5    6   12     -0.026
   5    6    1    2     -0.026
   5    6    1    7   -179.974
  12    6    1    2    179.974
  12    6    1    7      0.026

Note

This is a write-only format.