grade_PDB_ligand SEI
Input is known PDB chemical component "1-{3-methyl-2-[4-(morpholine-4-carbonyl)-benzoylamino]-butyryl}-pyrrolidine-2-carboxylic acid (3,3,4,4,4-pentafluoro-1-isopropyl-2-oxo-butyl)-amide" with three-letter code SEI
Number of restraints found: Bond lengths lengths/sigmas set by mogul 44 bonds to hydrogen set to neutron values 37 bonds lengths set by partial QM 2 Bond Angles angles/sigmas set by mogul 60 non-H angles set by partial QM 8 H bond angles set by partial QM 86 Trigonal planes (atoms bonded to 3 others that are held flat) trigonal atoms from 3 mogul bond angles 8 atoms NOT trigonal from 3 mogul angles 0 trigonal atoms from partial QM 7 atoms not trigonal from partial QM 0 Torsions and 1-4 planes bonds where mogul states cis/trans 5 bonds mogul indicates flat 4 bonds mogul indicates 3-fold staggered 3 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 6 All other torsions (unrestrained) 17 Mogul version used: /home/software/xtal/CSD/2012/20120127/csd/as533be GEN: Generated by GRADE 1.1.1 from mol2 file /tmp/fileUaCcQm.mol2 using mogul+qm Compound full name 1-_3-METHYL-2-_4-_MORPHOLINE-4-CARBONYL_-BENZOYLAMINO_-BUTYRYL_-PYRROLIDINE-2-CARBOXYLIC ACID _3,3,4,4,4-PENTAFLUORO-1-ISOPROPYL-2-OXO-BUTYL_-AMIDE
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