Download DOCK 5 - UCSF DOCK

Specification
Of the many record types in a MOL2 file, DOCK recognizes the following:
MOLECULE, ATOM, BOND, SUBSTRUCTURE and SET. In the MOLECULE
record, DOCK utilizes information about the molecule name and number of
atoms, bonds, substructures and sets. In the ATOM record DOCK utilizes
information about the atom names, types, coordinates, and partial charges. In the
BOND record, DOCK utilizes the atom identifiers for the bond. In the
SUBSTRUCTURE record, DOCK records the fields, but does not utilize them.
The SET records are entirely optional. They are used only in special
circumstances, like when the use wants to define the anchor for flexible docking.
Please refer to Sybyl documentation for additional information.
Example
This example file illustrates all the elements of the MOL2 file read and written by
dock. It includes optional SET records which are used by the ligand flexibility
routines.
@<TRIPOS>MOLECULE
example
23
23
1
GAST_HUCK
@<TRIPOS>ATOM
1 C
0.0529
2 H
0.0571
3 C
0.0242
4 C
0.0319
5 H
0.0598
6 H
0.0598
7 N
0.3075
8 H
0.1243
9 C
0.0136
10 H
0.0390
11 H
0.0390
12 H
0.0390
13 C
0.0529
14 H
0.0571
0
2
1.2300
0.7100
0.0000 C.ar
1 ABC
2.1620
1.2490
0.0000 H
1 ABC
0.0000
1.4200
0.0000 C.ar
1 ABC
0.0000
2.9060
0.0000 C.3
1 ABC
-0.5150
3.2700
0.8920 H
1 ABC
-0.5150
3.2700
-0.8920 H
1 ABC
1.3680
3.3900
0.0000 N.3
1 ABC
1.8480
3.0500
0.8320 H
1 ABC
1.3680
4.8410
0.0000 C.3
1 ABC
0.8530
5.2050
0.8920 H
1 ABC
0.8530
5.2050
-0.8920 H
1 ABC
2.3990
5.2050
0.0000 H
1 ABC
-1.2300
0.7100
0.0000 C.ar
1 ABC
-2.1620
1.2490
0.0000 H
1 ABC
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