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. 2025 Feb 20;65(5):2443–2455. doi: 10.1021/acs.jcim.4c01301

Table 3. Atoms Tier.

Column name PostgreSQL variable type Unit Key status
ens_id INTEGER N/A Foreign
atom_id BIGINT N/A Primary
atom_seq INTEGER N/A None
sys_seq INTEGER N/A None
atom_name CHAR(5) N/A None
resid_seq INTEGER N/A None
resid_name CHAR(4) N/A None
chain_seq CHAR(2) N/A None
keyword CHAR(6) N/A None
occupancy DOUBLE PRECISION Fraction None
tempfactor DOUBLE PRECISION N/A None
biotype INTEGER N/A None
molecule_id INTEGER N/A None
mass DOUBLE PRECISION a.m.u. None
partial_charge DOUBLE PRECISION e None
formal_charge SMALLINT e None
charge_group_id INTEGER N/A None
rfos_contribution DOUBLE PRECISION kcal/mol None
solvation_group_id INTEGER N/A None
bound_partners INTEGER[5] N/A None
zmatrix_references INTEGER[4] N/A None
zmatrix_values DOUBLE PRECISION[3] Å and ° None