================================================================================ VDW SCALING ANALYSIS - Examplecrystal ================================================================================ File: Example crystal Crystal: ? Formula: 'C7.50 H0.12 N0.62 O0.62 P0.62 S0.62' Space group: P21212 Cell volume: 1317,1500 ų Atoms in cell: 32 Cell mass: 134,00 a.u. Analysis time: 24,81 s Scales tested: 1,35, 1,3, 1,25, 1,2, 1,15, 1,1, 1,05, 1 -------------------------------------------------------------------------------- QSPR DESCRIPTORS SUMMARY -------------------------------------------------------------------------------- I_frag (Fragmentation Index): 0,562500 f_collapse (Critical Collapse): 1,30 Ω_Q (Electrostatic Frustration): -0,003178 Ψ_H (Hydrophobic Frustration): -0,423665 ⟨Z_cav⟩ (Mean Polarizability): 0,3076 α_polar (Max Dipole Sensitivity): 0,000000 -------------------------------------------------------------------------------- SCALE SUMMARY (with normalizations) -------------------------------------------------------------------------------- Scale Cav Vol(ų) Vol/Vcell Vol/Atom Vol/Mass Channels ---------------------------------------------------------------------- 1,35 0 0,0000 0,000000 0,000000 0,000000 0 1,30 2 0,2261 0,000172 0,007066 0,001688 0 1,25 12 3,4965 0,002655 0,109266 0,026093 0 1,20 12 9,7436 0,007398 0,304488 0,072714 0 1,15 18 23,3955 0,017762 0,731109 0,174593 0 1,10 5 50,2436 0,038146 1,570113 0,374952 1 1,05 9 92,9104 0,070539 2,903449 0,693361 1 1,00 1 150,7376 0,114442 4,710551 1,124908 1 -------------------------------------------------------------------------------- ELECTROSTATIC & HYDROPHOBIC SUMMARY -------------------------------------------------------------------------------- Scale Mean_Q Var_Q Mean_H Var_H Mean_Z |Dipole| ----------------------------------------------------------------- 1,35 0,0000 0,0000 0,0000 0,0000 0,00 0,0000 1,30 0,0000 0,0000 0,0000 0,0000 0,00 0,0000 1,25 0,0060 0,0001 0,0124 0,0014 0,12 0,0000 1,20 0,0069 0,0003 0,0157 0,0016 0,16 0,0000 1,15 0,0062 0,0004 0,0105 0,0017 0,10 0,0001 1,10 0,0004 0,0002 0,0187 0,0070 1,24 0,0011 1,05 0,0002 0,0001 0,0127 0,0046 0,71 0,0007 1,00 0,0067 0,0005 0,0270 0,0079 0,36 0,0035 -------------------------------------------------------------------------------- CRITICAL EVENTS -------------------------------------------------------------------------------- Scale 1,10: Cavity #5 disappeared (V=0,46 ų) Scale 1,10: Cavity #6 disappeared (V=0,88 ų) Scale 1,10: Cavity #7 disappeared (V=0,79 ų) Scale 1,10: Cavity #8 disappeared (V=0,44 ų) Scale 1,15: Cavity #0 channel closed Scale 1,20: Cavity #12 disappeared (V=0,13 ų) Scale 1,20: Cavity #13 disappeared (V=0,13 ų) Scale 1,20: Cavity #14 disappeared (V=1,88 ų) Scale 1,20: Cavity #15 disappeared (V=0,11 ų) Scale 1,20: Cavity #16 disappeared (V=1,87 ų) Scale 1,20: Cavity #17 disappeared (V=0,10 ų) Scale 1,30: Cavity #2 disappeared (V=0,23 ų) Scale 1,30: Cavity #3 disappeared (V=0,18 ų) Scale 1,30: Cavity #4 disappeared (V=0,27 ų) Scale 1,30: Cavity #5 disappeared (V=0,29 ų) Scale 1,30: Cavity #6 disappeared (V=0,38 ų) Scale 1,30: Cavity #7 disappeared (V=0,38 ų) Scale 1,30: Cavity #8 disappeared (V=0,23 ų) Scale 1,30: Cavity #9 disappeared (V=0,27 ų) Scale 1,30: Cavity #10 disappeared (V=0,18 ų) Scale 1,30: Cavity #11 disappeared (V=0,30 ų) Scale 1,35: Cavity #0 disappeared (V=0,12 ų) Scale 1,35: Cavity #1 disappeared (V=0,11 ų) -------------------------------------------------------------------------------- CAVITY SURVIVAL TRACKING -------------------------------------------------------------------------------- ID Vol@1.0 Vol@1.1 Vol@1.2 Vol@1.3 Disappears ----------------------------------------------------------------- 0 150,7376 49,1265 1,1509 0,1181 >1.35 1 0,0000 0,2835 1,1509 0,1080 >1.35 2 0,0000 0,2768 0,5029 0,0000 >1.35 3 0,0000 0,2936 0,7999 0,0000 >1.35 4 0,0000 0,2633 0,7864 0,0000 >1.35 5 0,0000 0,0000 1,0328 0,0000 >1.35 6 0,0000 0,0000 0,6008 0,0000 >1.35 7 0,0000 0,0000 1,0328 0,0000 >1.35 8 0,0000 0,0000 0,4928 0,0000 >1.35 9 0,0000 0,0000 0,7864 0,0000 >1.35 10 0,0000 0,0000 0,7999 0,0000 >1.35 11 0,0000 0,0000 0,6075 0,0000 >1.35 12 0,0000 0,0000 0,0000 0,0000 >1.35 13 0,0000 0,0000 0,0000 0,0000 >1.35 14 0,0000 0,0000 0,0000 0,0000 >1.35 15 0,0000 0,0000 0,0000 0,0000 >1.35 16 0,0000 0,0000 0,0000 0,0000 >1.35 17 0,0000 0,0000 0,0000 0,0000 >1.35 -------------------------------------------------------------------------------- CRYSTAL CHANNELS (SEMI-PERIODIC) -------------------------------------------------------------------------------- CHANNEL SUMMARY -------------------------------------------------------------------------------- Cav Dir Length AvgW MinW MaxW EffW Hel Error MinD AvgD Cross --------------------------------------------------------------------------------------------------------- 0 XX 6,23 2,49 2,00 4,80 1,99 -25,74 0,62 2,00 2,49 0 0 YY 7,10 2,11 2,00 2,40 1,69 39,95 0,59 2,00 2,11 0 0 ZZ 7,17 2,27 2,00 3,20 1,82 -34,05 0,53 2,00 2,27 0 DETAILED CHANNEL INFORMATION -------------------------------------------------------------------------------- Cavity #0 (Volume: 150,74 ų) XX: Length: 6,23 Å (orig: 6,71 Å, smoothed: 6,23 Å) Width: avg=2,49 Å, min=2,00 Å, max=4,80 Å Effective diameter: 1,99 Å Min diameter: 2,00 Å Avg diameter: 2,49 Å Helicity: -25,74° (STRAIGHT) Shape: slightly elongated Smoothing error: 0,62% (0,042 Å) Path voxels: 39 Path points: 39 Cell crossings: 0 Periodic shifts: X=0, Y=0, Z=0 Start: (5,442, 5,160, 5,312) End: (-0,000, 5,615, 3,946) YY: Length: 7,10 Å (orig: 7,65 Å, smoothed: 7,10 Å) Width: avg=2,11 Å, min=2,00 Å, max=2,40 Å Effective diameter: 1,69 Å Min diameter: 2,00 Å Avg diameter: 2,11 Å Helicity: 39,95° (HIGHLY HELICAL) Shape: slightly elongated Smoothing error: 0,59% (0,045 Å) Path voxels: 42 Path points: 42 Cell crossings: 0 Periodic shifts: X=0, Y=0, Z=0 Start: (5,442, 5,160, 5,312) End: (3,023, 10,926, 4,553) ZZ: Length: 7,17 Å (orig: 7,70 Å, smoothed: 7,17 Å) Width: avg=2,27 Å, min=2,00 Å, max=3,20 Å Effective diameter: 1,82 Å Min diameter: 2,00 Å Avg diameter: 2,27 Å Helicity: -34,05° (STRAIGHT) Shape: slightly elongated Smoothing error: 0,53% (0,041 Å) Path voxels: 44 Path points: 44 Cell crossings: 0 Periodic shifts: X=0, Y=0, Z=0 Start: (5,442, 5,160, 5,312) End: (7,105, 6,677, 0,000) CHANNEL STATISTICS -------------------------------------------------------------------------------- Direction Count Avg Hel Min Hel Max Hel Avg W Avg EffD Avg Error -------------------------------------------------------------------------------- XX 1 -25,74 -25,74 -25,74 2,49 1,99 0,62 YY 1 39,95 39,95 39,95 2,11 1,69 0,59 ZZ 1 -34,05 -34,05 -34,05 2,27 1,82 0,53 CELL vs CRYSTAL CHANNELS -------------------------------------------------------------------------------- Cavity Crystal Cell Status --------------------------------------------------------------------------- 0 XX,YY,ZZ XX,YY,ZZ ✅ MATCH CHANNEL RECOMMENDATIONS -------------------------------------------------------------------------------- Channel XX: 1 channels detected Average helicity: -25,74° (max: -25,74°) Average effective diameter: 1,99 Å ✅ STRAIGHT - excellent for diffusion SMALL - only small molecules (water, methanol) 💡 GOOD: Moderate helicity with adequate width Channel YY: 1 channels detected Average helicity: 39,95° (max: 39,95°) Average effective diameter: 1,69 Å ❌ HIGHLY HELICAL - likely to impede movement SMALL - only small molecules (water, methanol) 💡 SELECTIVE: Narrow helical channels - may show size/shape selectivity Channel ZZ: 1 channels detected Average helicity: -34,05° (max: -34,05°) Average effective diameter: 1,82 Å ✅ STRAIGHT - excellent for diffusion SMALL - only small molecules (water, methanol) 💡 GOOD: Moderate helicity with adequate width CHANNEL NETWORK SUMMARY -------------------------------------------------------------------------------- Total crystal channels: 3 XX: 1 YY: 1 ZZ: 1 ✅ 3D CHANNEL NETWORK: Channels in all three directions! Excellent for guest diffusion. -------------------------------------------------------------------------------- HOST-GUEST CAPACITY -------------------------------------------------------------------------------- Largest cavity: 150,74 ų (diameter: 6,60 Å) Molecule Volume Compatibility Status -------------------------------------------------- Ethanol 97 0,629 FAIR THF 120 0,613 FAIR Acetonitrile 80 0,585 FAIR Methanol 67 0,552 FAIR Pyridine 120 0,463 FAIR Water 30 0,458 FAIR Acetone 130 0,438 FAIR Benzene 130 0,438 FAIR ================================================================================ Generated: 16.07.2026 21:47:13 ================================================================================