Open Babel report format (report)#
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.