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![[Figure 2]](ba5263fig2mag.jpg)
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Figure 2
Types of input to a dictionary generator, illustrated using a hypothetical example molecule, chimerin1. Chimerin1 may be described using a two-dimensional sketch (a), as a SMILES string of different types (b, c) or as a set of coordinates, illustrated here in PDB format both without (d) and with (e) CONECT records. Restraint types are illustrated in (a): a bond-length restraint between two atoms (i), a bond-angle restraint between three bonded atoms (ii), a dihedral restraint relating four atoms (iii), a chiral restraint (iv) and a planar restraint (v). (a)–(c) were prepared using ChemBioDraw Ultra 14.0 (PerkinElmer) and (d) and (e) using ACEDRG (Long et al., 2017  ) to generate coordinates and CCP4mg (McNicholas et al., 2011) for rendering. |
![[Figure 2]](ba5263fig2.jpg)
 | STRUCTURAL BIOLOGY |
ISSN: 2059-7983
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