FAIRMol

Z1157836593

ID 32

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (16)
2D structure

SMILES: C[C@H](Oc1ccc(Br)cc1)c1nc2c3ccccc3[nH]c(=S)n2n1

Formula: C17H13BrN4OS | MW: 401.2890000000001

LogP: 4.842590000000003 | TPSA: 55.21000000000001

HBA/HBD: 4/1 | RotB: 3

InChIKey: PBUIEOUONMVIBU-JTQLQIEISA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Ether Clear highlight

Bio motif

ATP mimic pyrimidine H-bond acceptor N ×4 H-bond acceptor O H-bond donor Gatekeeper aromatic ×2

Functional group

Bromine Aryl ether Ether

Ring system

Benzene ×2 Pyrimidine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.082620-
DOCK_BASE_INTER_RANK-0.999945-
DOCK_BASE_INTER_RANK-0.973313-
DOCK_BASE_INTER_RANK-1.222640-
DOCK_BASE_INTER_RANK-1.282790-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID6-
DOCK_FINAL_RANK2.798702-
DOCK_FINAL_RANK4.838840-
DOCK_FINAL_RANK5.031221-
DOCK_FINAL_RANK2.808572-
DOCK_FINAL_RANK3.473207-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLY1611-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL91-
DOCK_IFP::D:ARG2871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.611672-
DOCK_MAX_CLASH_OVERLAP0.647367-
DOCK_MAX_CLASH_OVERLAP0.611770-
DOCK_MAX_CLASH_OVERLAP0.626908-
DOCK_MAX_CLASH_OVERLAP0.611740-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK2.585503-
DOCK_PRE_RANK4.838840-
DOCK_PRE_RANK5.031221-
DOCK_PRE_RANK2.519177-
DOCK_PRE_RANK3.473207-
DOCK_PRIMARY_POSE_ID2463-
DOCK_PRIMARY_POSE_ID7543-
DOCK_PRIMARY_POSE_ID9643-
DOCK_PRIMARY_POSE_ID11407-
DOCK_PRIMARY_POSE_ID14073-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T04-
DOCK_REPORT_IDdockmulti_91311c650f2e_T06-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:ASP22;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:SER227;A:TYR191;A:TYR194;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG59;A:GLN56;A:GLY161;A:ILE160;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR86;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG14;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:TRP221;A:TYR174;A:VAL206-
DOCK_SCAFFOLDS=c1[nH]c2ccccc2c2nc(COc3ccccc3)nn12-
DOCK_SCAFFOLDS=c1[nH]c2ccccc2c2nc(COc3ccccc3)nn12-
DOCK_SCAFFOLDS=c1[nH]c2ccccc2c2nc(COc3ccccc3)nn12-
DOCK_SCAFFOLDS=c1[nH]c2ccccc2c2nc(COc3ccccc3)nn12-
DOCK_SCAFFOLDS=c1[nH]c2ccccc2c2nc(COc3ccccc3)nn12-
DOCK_SCORE-20.919800-
DOCK_SCORE-19.873100-
DOCK_SCORE-20.199800-
DOCK_SCORE-25.578400-
DOCK_SCORE-26.838700-
DOCK_SCORE_INTER-25.982800-
DOCK_SCORE_INTER-23.998700-
DOCK_SCORE_INTER-23.359500-
DOCK_SCORE_INTER-29.343400-
DOCK_SCORE_INTER-30.787000-
DOCK_SCORE_INTER_KCAL-6.205888-
DOCK_SCORE_INTER_KCAL-5.731994-
DOCK_SCORE_INTER_KCAL-5.579323-
DOCK_SCORE_INTER_KCAL-7.008554-
DOCK_SCORE_INTER_KCAL-7.353352-
DOCK_SCORE_INTER_NORM-1.082620-
DOCK_SCORE_INTER_NORM-0.999945-
DOCK_SCORE_INTER_NORM-0.973313-
DOCK_SCORE_INTER_NORM-1.222640-
DOCK_SCORE_INTER_NORM-1.282790-
DOCK_SCORE_INTRA5.063020-
DOCK_SCORE_INTRA4.125540-
DOCK_SCORE_INTRA3.159730-
DOCK_SCORE_INTRA3.764990-
DOCK_SCORE_INTRA3.948390-
DOCK_SCORE_INTRA_KCAL1.209282-
DOCK_SCORE_INTRA_KCAL0.985369-
DOCK_SCORE_INTRA_KCAL0.754689-
DOCK_SCORE_INTRA_KCAL0.899253-
DOCK_SCORE_INTRA_KCAL0.943057-
DOCK_SCORE_INTRA_NORM0.210959-
DOCK_SCORE_INTRA_NORM0.171898-
DOCK_SCORE_INTRA_NORM0.131656-
DOCK_SCORE_INTRA_NORM0.156874-
DOCK_SCORE_INTRA_NORM0.164516-
DOCK_SCORE_KCAL-4.996611-
DOCK_SCORE_KCAL-4.746610-
DOCK_SCORE_KCAL-4.824641-
DOCK_SCORE_KCAL-6.109299-
DOCK_SCORE_KCAL-6.410316-
DOCK_SCORE_NORM-0.871658-
DOCK_SCORE_NORM-0.828048-
DOCK_SCORE_NORM-0.841658-
DOCK_SCORE_NORM-1.065770-
DOCK_SCORE_NORM-1.118280-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T04_top1000.sdf-
DOCK_SOURCE_FILEresults_T06_top1000.sdf-
DOCK_SOURCE_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FORMULAC17H13BrN4OS-
DOCK_SOURCE_FORMULAC17H13BrN4OS-
DOCK_SOURCE_FORMULAC17H13BrN4OS-
DOCK_SOURCE_FORMULAC17H13BrN4OS-
DOCK_SOURCE_FORMULAC17H13BrN4OS-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_LOGP4.842590-
DOCK_SOURCE_LOGP4.842590-
DOCK_SOURCE_LOGP4.842590-
DOCK_SOURCE_LOGP4.842590-
DOCK_SOURCE_LOGP4.842590-
DOCK_SOURCE_MW401.289000-
DOCK_SOURCE_MW401.289000-
DOCK_SOURCE_MW401.289000-
DOCK_SOURCE_MW401.289000-
DOCK_SOURCE_MW401.289000-
DOCK_SOURCE_NAMEZ1157836593-
DOCK_SOURCE_NAMEZ1157836593-
DOCK_SOURCE_NAMEZ1157836593-
DOCK_SOURCE_NAMEZ1157836593-
DOCK_SOURCE_NAMEZ1157836593-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA55.210000-
DOCK_SOURCE_TPSA55.210000-
DOCK_SOURCE_TPSA55.210000-
DOCK_SOURCE_TPSA55.210000-
DOCK_SOURCE_TPSA55.210000-
DOCK_STRAIN_DELTA15.553326-
DOCK_STRAIN_DELTA11.442212-
DOCK_STRAIN_DELTA10.129275-
DOCK_STRAIN_DELTA16.823242-
DOCK_STRAIN_DELTA11.472160-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT02-
DOCK_TARGETT04-
DOCK_TARGETT06-
DOCK_TARGETT07-
DOCK_TARGETT08-
EXACT_MASS399.99934413600005Da
FORMULAC17H13BrN4OS-
HBA4-
HBD1-
LOGP4.842590000000003-
MOL_WEIGHT401.2890000000001g/mol
QED_SCORE0.4993098193607265-
ROTATABLE_BONDS3-
TPSA55.21000000000001A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T02 T02 dockmulti_91311c650f2e_T02 4
native pose available
 2.7987022811904225 -20.9198 17 0.81 - Best pose
T07 T07 dockmulti_91311c650f2e_T07 2
native pose available
 2.808571801991689 -25.5784 14 0.74 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 2
native pose available
 3.473207146863788 -26.8387 14 0.74 - Best pose
T04 T04 dockmulti_91311c650f2e_T04 4
native pose available
 4.838840042093441 -19.8731 14 0.74 - Best pose
T06 T06 dockmulti_91311c650f2e_T06 4
native pose available
 5.0312206236412935 -20.1998 13 0.62 - Best pose
T02 — T02 4 poses · report dockmulti_91311c650f2e_T02
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
2463 2.7987022811904225 -1.08262 -20.9198 0 17 17 0.81 0.00 0.00 0.00 - no geometry warning; 9 clashes; 5 protein contact clashes; moderate strain Δ 15.6 Open pose
2464 2.866885825158193 -1.03673 -21.2526 0 17 17 0.81 0.00 0.00 0.00 - no geometry warning; 9 clashes; 6 protein contact clashes; moderate strain Δ 14.8 Open pose
2462 4.03491069258468 -1.04639 -22.0124 0 17 17 0.81 0.00 0.00 0.00 - no geometry warning; 9 clashes; 7 protein contact clashes; high strain Δ 28.0 Open pose
2461 4.0643568591372174 -1.03047 -21.4763 1 17 17 0.81 0.20 0.20 0.20 - no geometry warning; 9 clashes; 8 protein contact clashes; high strain Δ 23.1 Open pose
T07 — T07 2 poses · report dockmulti_91311c650f2e_T07
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
969 2.808571801991689 -1.22264 -25.5784 3 14 14 0.74 0.17 0.20 0.20 - no geometry warning; 10 clashes; 5 protein contact clashes; moderate strain Δ 16.8 Open pose
970 2.92618531156925 -1.16681 -26.2906 3 14 14 0.74 0.17 0.20 0.20 - no geometry warning; 10 clashes; 5 protein contact clashes; moderate strain Δ 15.1 Open pose
T08 — T08 2 poses · report dockmulti_91311c650f2e_T08
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
1220 3.473207146863788 -1.28279 -26.8387 1 14 14 0.74 0.00 0.00 0.20 - no geometry warning; 11 clashes; 8 protein contact clashes Open pose
1221 3.5298908329704504 -1.12772 -25.0807 3 13 13 0.68 0.17 0.20 0.20 - no geometry warning; 10 clashes; 7 protein contact clashes; moderate strain Δ 17.0 Open pose
T04 — T04 4 poses · report dockmulti_91311c650f2e_T04
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
956 4.838840042093441 -0.999945 -19.8731 0 14 14 0.74 0.00 0.00 0.00 - no geometry warning; 10 clashes; 12 protein contact clashes Open pose
957 5.687680835199031 -0.685719 -13.2604 1 10 10 0.53 0.00 0.00 0.20 - yes excluded; geometry warning; 10 clashes; 1 protein clash Open pose
954 7.13543081556128 -1.20858 -26.4233 2 13 13 0.68 0.17 0.20 0.20 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 27.9 Open pose
955 8.38934841134014 -1.01248 -23.4793 2 12 12 0.63 0.17 0.20 0.20 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 24.1 Open pose
T06 — T06 4 poses · report dockmulti_91311c650f2e_T06
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
1064 5.0312206236412935 -0.973313 -20.1998 1 16 13 0.62 0.00 0.00 0.00 - no geometry warning; 11 clashes; 12 protein contact clashes Open pose
1065 4.8478327579821805 -1.0358 -20.9894 1 16 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 1 protein clash Open pose
1063 5.307139313163413 -0.855698 -17.0141 0 15 13 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 21.1 Open pose
1062 7.9428998618738715 -1.04639 -23.5646 2 15 13 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 27.3 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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⚗ AI Structural Analysis

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