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6 May 2024: university of cambridge. cycloheptane (conformation two). SMILES. C1CCCCCC1. Canonical SMILES. C1CCCCCC1. InChI. InChI=1/C7H14/c1-2-4-6-7-5-3-1/h1-7H2. AuxInfo=1/0/N:1,2,7,3,6,4,5/E:(1,2,3,4,5,6,7)/rA:7nCCCCCCC/rB:s1;s2;s3;s4;s5;s1s6;/rC:-.7127,.5376

6 May 2024: university of cambridge. chemists in the academic world. Chemists in the Academic World. Sorry, your browser does not support Java. Goodman Group, 2005-2024; privacy; last updated May 6, 2024.

6 May 2024: university of cambridge. DBND. DBND. DBND a b. This command breaks the bond between atoms a and b and fills the valency of each with a hydrogen, directed along the broken bond. This inevitably gives a rather strained structure. Acca and Acca

6 May 2024: university of cambridge. SBCF. SBCF. SBCF filename. This command gives the filename for a substructure constraints file. It is used with the CHNG command. There can only be one. SBCF. command in any command file, and so it can be anywhere in the file

6 May 2024: university of cambridge. LROT. LROT. LROT a b c d. This command must be followed by four integers. The integers are atom numbers that define a torsion bond. All values of this angle will be listed to the log file. Acca and Acca documentation:

6 May 2024: university of cambridge. galactose. Notes D-Galactose is a common naturally-occuring sugar. SMILES. O[C@H]1[C@@H](CO)O[C@H](O)[C@H](O)[C@H]1O. Canonical SMILES. InChI. InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1.

6 May 2024: university of cambridge. decalin (trans). SMILES. [H][C@@]12[C@](CCCC2)([H])CCCC1. Canonical SMILES. C1CCC2CCCCC2C1. InChI. InChI=1/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2/t9-,10-.

6 May 2024: university of cambridge. HH2O. HH2O. HH2O. This command takes the isolated oxygen atoms which are often found in PDB files, and adds hydrogens to them to form waters. It checks if there are isolated hydrogens within 1.1 Å and joins these up if two

6 May 2024: university of cambridge. BNDO. BNDO. BNDO a b c. This command must be followed by three integers. The first two integers must be atom numbers, and the third integer is the new bond order which is required between them. A bond must already exist

6 May 2024: university of cambridge. macroModel update. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. MacroModel Update. If you do not understand any

6 May 2024: university of cambridge. bicyclo[2.2.2]octane. SMILES. [H][C@@]1(CC2)CC[C@]2([H])CC1. Canonical SMILES. C1CC2CCC1CC2. InChI. InChI=1/C8H14/c1-2-8-5-3-7(1)4-6-8/h7-8H,1-6H2/t7-,8+. AuxInfo=1/0/N:8,4,5,7,1,3,6,2/E:(1,2,3,4,5,6)(7,8)/rA:10nCCCCCCCCHH/rB

6 May 2024: university of cambridge. DEBG. DEBG. DEBG. a. The. DEBG. command controls the amount of information being written to the. COMFL.log. file. Can only have one number for each. DEBG. command, but can have any number of DEBG lines. DEBG 1 Reading and

6 May 2024: university of cambridge. Amino Acids. Leu. L. (CH. 3. ). 2. CHCH. 2. Ile. I. CH. 3. CH. 2. CH(CH. 3. ). Tyr. Y. HOC. 6. H. 4. CH. 2. Trp. W. Indole-CH. 2. Thr. T. CH. 3. CH(OH). Met. M. CH. 3. SCH. 2. CH. 2. Asn. N. H. 2. NCOCH. 2. Gln. Q. H. 2.

6 May 2024: university of cambridge. DBLE. DBLE. DBLE a b c d. This command replaces an sp3 atom with an sp2 atom. The first number is the atom number of an sp3 carbon atom, which will be turned into an sp2 carbon atom. The second and third numbers (b and c)

6 May 2024: university of cambridge. List of pictures. Goodman Group, 2005-2024; privacy; last updated May 6, 2024.

6 May 2024: university of cambridge. cyclohexane (boat). SMILES. C1CCCCC1. Canonical SMILES. C1CCCCC1. InChI. InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2.

6 May 2024: university of cambridge. ROTA. ROTA. ROTA a b theta. This command must be followed by two integers and a floating point number. The integers are atom numbers that define a torsion bond. This bond must not be cyclic, although the program does not

6 May 2024: university of cambridge. ADDA. ADDA. ADDA a b c d. This command must be followed by four integers. The integers are atom numbers. A new atom, of type 3, will be added at the centre of the atoms listed, and at the end of the MacroModel data file. The

6 May 2024: university of cambridge. alphabetical list of countries. c2k - Alphabetical List of Countries. Total number of countries: 138. Total number of departments: 1857. Democratic Republic of the Congo 1. United States of America 642. Zimbabwe 1. Goodman

6 May 2024: university of cambridge. FLTD. FLTD. FLTD a b c maxdist. This command filters out all structures for which the two atoms numbered a and b are either above or below a certain distance apart. The. FLTD. command must be followed by three integers and