SCSD for refcode 1jb0_CLA_A1121_ retrieved from the CLA_pdb dataset using D2h symmetry

Table 1; SCSD parameters derived from the atom positions

Symm Sum (SCSD, Å) PCA Err PCA (1) PCA (2)
Ag 0.87 0.68 -0.03 0.53
B1g 0.37 0.27 -0.02 -0.21
B2g 0.06 0.02 -0.05 0.00
B3g 0.38 0.09 0.34 0.06
Au 0.27 0.02 -0.26 -0.01
B1u 1.31 0.35 1.28 0.27
B2u 0.65 0.26 0.57 0.02
B3u 0.72 0.16 0.66 -0.06

Mondrian diagram

Figure 1; Neoplastic representation of the SCSD parameters

Figure 2; Atom positions and symmetric decomposition modes

Table 2; Most similar in precalculated databases

PDB link scsd link √Σ(S(1)-S(2))2
1jb01jb0_CLA_A1121_0.0 Å
3pcq3pcq_CLA_A_824_0.018 Å
1qzv1qzv_CLA_A1121_0.05 Å
1qzv1qzv_CLA_P5121_0.051 Å
7dkz7dkz_CLA_4_313_0.227 Å