| Header Block | describes the molecule. |
| Connection table | defines the molecular structure. |
| Data block (optional) | contains Vamp results. |
| Terminator line | a line containing four dollar signs ($$$$), indicating the end of information on the molecule. |
Line 1:
contains the molecule name: a description of the molecule in free format.
FORTRAN format: (A80)
Line 2:
molecule header: contains the users initials (IN), program name (PROG), date and time (DATETIME), dimension (DIM), scaling factors (SCAL1, SCAL2), energy (ENGY), and internal registry code (INTREG).
IN PROG DATETIME DIM SCAL1 SCAL2 ENGY INTREG
FORTRAN format: (A2, A8, A10, A2, I2, F10.5, F12.5, I6)
Line 3:
comment line: comments may be added in free format (otherwise a blank line must be added).
FORTRAN format: (A80)
Counts Line:
A header line with information about the molecule and the connection table.
FORTRAN format: (2I3)
Atom Block:
One line per atom, including the atomic co-ordinates (X, Y, Z), symbol (SYM), mass difference for the isotope (MASS), formal charge (CHARGE), and stereo parity indicator (STEREO).
X Y Z SYM MASS CHARGE STEREO
FORTRAN format: (3F10.4, 1X, A3, A2, A3, A3)
Bond Block:
One line per bond specifying the two atoms connected by the bond (ATOM1, ATOM2), the bond type (TYPE), stereochemistry (BONDST), and topology (TOPOL).
ATOM1 ATOM2 TYPE BONDST NX TOPOL
FORTRAN format: (4I3
The data block contains a series of data items, each of which has the following format:
Data Header
a data header is indicated by the greater than symbol >. The header line may contain the Field Name (enclosed by angle brackets) and/or Field Number (DTn) for the data. The external registry number may also be included in any Data Header and should be enclosed by rounded brackets ( ).
Data
data may extend over multiple lines, up to a maximum of 200 characters in total (up to 80 characters per line).
Blank line
a blank line indicating the end of the data item.