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6 May 2024: university of cambridge. sketchBINOL. How best to sketch BINOL, and BINOL-derived catalysts, to illustrate how its shape can transfer stereogenic information to substrates? The above diagram is consistent with the view of BINOL we have used in:. 2005

6 May 2024: university of cambridge. american chemical society. Goodman Group, 2005-2024; privacy; last updated May 6, 2024.

6 May 2024: university of cambridge. cycloheptane (conformation one). 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. COMM. COMM. COMM. introduces a comment. The rest of the line is ignored. Acca and Acca documentation: 1996,1997 J M Goodman, Cambridge. Acca documentation may not be copied without the written permission of the author.

6 May 2024: university of cambridge. practical four: molecular dynamics. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemical Information Laboratory. and this information is for historical interest only. Practical Four: Molecular Dynamics

6 May 2024: university of cambridge. INVT. INVT. This command takes no arguments. It inverts a whole molecule by negating the Z-coordinate. Acca and Acca documentation: 1996,1997 J M Goodman, Cambridge. Acca documentation may not be copied without the written

6 May 2024: university of cambridge. Dolabriferol. In 1996, we predicted that it should be possible to make dolabriferol by this pathway, after a computational analysis of the many competing processes that could result from the rearrangement (Org. Lett. 2005, 7,

6 May 2024: university of cambridge. DATM. DATM. DATM a. Delete atom number a. This command contains no checks for consistency in the resulting structure. Acca and Acca documentation: 1996,1997 J M Goodman, Cambridge. Acca documentation may not be copied

6 May 2024: university of cambridge. DATT. DATT. DATT a. Delete all atoms of type a. This command contains no checks for consistency in the resulting structure. Acca and Acca documentation: 1996,1997 J M Goodman, Cambridge. Acca documentation may not be copied

6 May 2024: university of cambridge. CATM. CATM. CATM a b. Change atom number a to atom type b. A list of MacroModel atom types is available. Acca and Acca documentation: 1996,1997 J M Goodman, Cambridge. Acca documentation may not be copied without the

6 May 2024: university of cambridge. CP3 calculation. How do I calculate CP3? CP3 is a parameter which helps to assign structure and stereochemistry by comparing experimental and calculated NMR spectra. The calculation of CP3 is a three step process:. Enter

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