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![[Figure 2]](qe5005fig2mag.jpg)
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Figure 2
Example of a dictionary mmCIF file from the updated version of AceDRG. (a) 3D representation of the adenosine triphosphate (ATP) monomer. N, C, O and P atoms are shown in blue, teal, red and orange, respectively. X—H bonds are represented by grey sticks with their nuclear and X-ray diffraction-derived bond lengths (in Å) highlighted in orange and light blue, respectively. (b) Extract from the monomer description of the ATP component dictionary. The category _chem_comp_bond describes the bonded atoms, bond types and the ideal values of bond lengths and uncertainties associated with them. In this example, we show the ideal X—H bond lengths and standard deviations for nucleus positions (_chem_comp_bond.value_dist_nucleus and chem_comp_bond.value_dist_nucleus_esd; orange) and electron positions (_chem_comp_bond.value_dist and _chem_comp_bond.value_dist_esd; light blue). |
![[Figure 2]](qe5005fig2.jpg)
 | STRUCTURAL BIOLOGY |
ISSN: 2059-7983
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