grade 'c1cc(c(cc1CCN)O)O' -resname LIG
Input is known PDB chemical component "l-dopamine" with three-letter code LDP
To get the correct PDB atom names re-run grade web server for pdb three-letter code LDP
Number of restraints found: Bond lengths lengths/sigmas set by mogul 10 bonds to hydrogen set to neutron values 11 bonds lengths set by partial QM 1 Bond Angles angles/sigmas set by mogul 12 non-H angles set by partial QM 2 H bond angles set by partial QM 21 Trigonal planes (atoms bonded to 3 others that are held flat) trigonal atoms from 3 mogul bond angles 3 atoms NOT trigonal from 3 mogul angles 0 trigonal atoms from partial QM 3 atoms not trigonal from partial QM 1 Torsions and 1-4 planes bonds where mogul states cis/trans 0 bonds mogul indicates flat 0 bonds mogul indicates 3-fold staggered 0 bonds mogul indicates not flat 0 in flat 5/6 membered rings after PQM 6 other flat bonds after partial QM 0 sp3-sp3 set 3-fold staggered by QM 1 All other torsions (unrestrained) 4 Mogul version used: /home/software/xtal/CSD/2012/20120127/csd/as533be GEN: Generated by GRADE 1.1.1 from SMILES string GEN: c1cc(c(cc1CCN)O)O GEN: using mogul+qm
For help and further details see grade section on the BUSTER wiki.
Please email buster-develop@globalphasing.com with any problems, queries or suggestions.