grade_PDB_ligand MLY
Input is known PDB chemical component "n-dimethyl-lysine" with three-letter code MLY
Number of restraints found: Bond lengths lengths/sigmas set by mogul 9 bonds to hydrogen set to neutron values 18 bonds lengths set by partial QM 2 Bond Angles angles/sigmas set by mogul 7 non-H angles set by partial QM 6 H bond angles set by partial QM 39 Trigonal planes (atoms bonded to 3 others that are held flat) trigonal atoms from 3 mogul bond angles 0 atoms NOT trigonal from 3 mogul angles 1 trigonal atoms from partial QM 1 atoms not trigonal from partial QM 1 Torsions and 1-4 planes bonds where mogul states cis/trans 3 bonds mogul indicates flat 0 bonds mogul indicates 3-fold staggered 3 bonds mogul indicates not flat 0 in flat 5/6 membered rings after PQM 0 other flat bonds after partial QM 1 sp3-sp3 set 3-fold staggered by QM 1 All other torsions (unrestrained) 5 Mogul version used: /home/software/xtal/CSD/2012/20120127/csd/as533be GEN: Generated by GRADE 1.1.1 from mol2 file /tmp/file6uW5xo.mol2 using mogul+qm Compound full name N-DIMETHYL-LYSINE
For help and further details see grade section on the BUSTER wiki.
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