Alc (format)

The ALC format (or .alc) is extremely simple, but it is not so common. Some software cannot open this software.

 

In the first line the number of atoms, the bonds, the charge, and the name of the molecule (optional) are reported:

21 ATOMS, 21 BONDS, 0 CHARGES, ASPIRIN

In the following lines, we can find the number that identifies the atom, its atom type, its coordinates, and its charges. For example:

21 H 0.1367 1.2646 3.1468 0.0330

Then, the bonds are described as follows. The first number stands for the number of the bond, the second number corresponds to the number of the first atom involved in the bond, and the third number corresponds to the number of the other atom involved in the bond. At the end of the line the chemical nature of the bond is defined (aromatic, single, double,…). For example:

1 2 1 AROMATIC

 

Here an example: the ALC format of the aspirin:

21 ATOMS, 21 BONDS, 0 CHARGES, ASPIRIN_MM.it
1 CAR -2.1016 -1.1628 -0.4897 -0.0592
2 CAR -1.5789 -2.3192 0.0985 -0.0608
3 CAR -0.2880 -2.3169 0.6237 -0.0463
4 CAR 0.4982 -1.1562 0.5665 0.0767
5 CAR -0.0060 -0.0142 -0.1081 0.0989
6 CAR -1.3176 -0.0099 -0.5663 -0.0302
7 C2 1.8754 -1.2008 1.1918 0.2937
8 O2 2.3237 -2.2044 1.7241 -0.2593
9 O3 2.6701 -0.1455 1.1998 -0.3274
10 O3 0.5437 1.1640 0.0040 -0.2771
11 C2 0.4587 1.8545 1.1222 0.2640
12 O2 1.0904 2.8925 1.2405 -0.2648
13 C3 -0.4520 1.4066 2.2316 0.0218
14 H -3.0887 -1.1326 -0.8969 0.0618
15 H -2.1972 -3.2070 0.1331 0.0617
16 H 0.0906 -3.2334 1.0831 0.0626
17 H -1.6981 0.9134 -0.9708 0.0643
18 H 2.3570 0.6120 0.7625 0.2205
19 H -0.9700 0.4657 2.0214 0.0330
20 H -1.2187 2.1784 2.3783 0.0330
21 H 0.1367 1.2646 3.1468 0.0330
1 2 1 AROMATIC
2 3 2 AROMATIC
3 4 3 AROMATIC
4 5 4 AROMATIC
5 6 5 AROMATIC
6 6 1 AROMATIC
7 7 4 SINGLE
8 8 7 DOUBLE
9 9 7 SINGLE
10 10 5 SINGLE
11 11 10 SINGLE
12 12 11 DOUBLE
13 13 11 SINGLE
14 1 14 SINGLE
15 2 15 SINGLE
16 3 16 SINGLE
17 6 17 SINGLE
18 9 18 SINGLE
19 13 19 SINGLE
20 13 20 SINGLE
21 13 21 SINGLE

Lascia una risposta

L'indirizzo email non verrà pubblicato. I campi obbligatori sono contrassegnati *