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.