{ "Version": "1.1.23.12.27b", "Errors": {}, "ValidationType": "Database", "MotiveCount": 1328, "Models": [ { "ModelName": "DMU", "LongName": "decyl-beta-d-maltopyranoside", "Formula": "C{22}H{42}O{11}", "CoordinateSource": "CifModel", "ModelNames": { "1": "C1", "2": "C2", "3": "C3", "4": "C4", "5": "O5", "6": "C6", "7": "O7", "8": "O16", "9": "C18", "10": "C19", "11": "C22", "12": "C25", "13": "C28", "14": "C31", "15": "C34", "16": "C37", "17": "C40", "18": "C43", "19": "O49", "20": "O55", "21": "C57", "22": "O61", "23": "C5", "24": "C7", "25": "C8", "26": "C9", "27": "O1", "28": "C10", "29": "O2", "30": "O3", "31": "O4", "32": "C11", "33": "O6" }, "ModelAtomTypes": { "1": "C", "2": "C", "3": "C", "4": "C", "5": "O", "6": "C", "7": "O", "8": "O", "9": "C", "10": "C", "11": "C", "12": "C", "13": "C", "14": "C", "15": "C", "16": "C", "17": "C", "18": "C", "19": "O", "20": "O", "21": "C", "22": "O", "23": "C", "24": "C", "25": "C", "26": "C", "27": "O", "28": "C", "29": "O", "30": "O", "31": "O", "32": "C", "33": "O" }, "PlanarAtoms": [], "ChiralAtoms": [ 1, 2, 3, 4, 6, 23, 24, 25, 26, 28 ], "ChiralAtomsInfo": { "Planar": [], "Carbon": [ 1, 2, 3, 4, 6, 23, 24, 25, 26, 28 ], "Metal": [], "NonSingleBond": [] }, "AtomNamingEquivalence": { "Charge": { "C28": "C28", "C31": "C28", "C34": "C28", "C11": "C11", "C57": "C11", "C1": "C1", "C5": "C1", "H24": "H24", "H25": "H24", "H26": "H24", "H22": "H22", "H23": "H22", "H12": "H12", "H13": "H12", "H14": "H12", "H15": "H12", "H16": "H12", "H17": "H12", "H18": "H12", "H19": "H12", "H20": "H12", "H21": "H12", "H10": "H10", "H11": "H10", "H8": "H8", "H9": "H8", "H6": "H6", "H7": "H6", "H29": "H29", "H30": "H29", "H40": "H29", "H41": "H29", "H34": "H34", "H35": "H34", "H4": "H34", "H2": "H2", "H33": "H2", "H1": "H1", "H32": "H1", "H31": "H31", "H42": "H31", "H28": "H28", "H37": "H28", "H39": "H28", "H27": "H27", "H38": "H27", "O6": "O6", "O61": "O6", "O4": "O4", "O55": "O4", "O3": "O3", "O49": "O3", "O1": "O1", "O5": "O1" }, 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"NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 0, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "NameMismatchFlags": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 2.406 }, { "ModelName": "DMU", "Id": "9m56_93_30940", "State": "Validated", "Flags": [ "Analyzed", "Missing", "Missing_Rings" ], "MainResidue": "DMU 102 Z", "ResidueCount": 1, "Residues": [ "DMU 102 Z" ], "MissingAtomCount": 25, "MissingRingCount": 2, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 8, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 0, "MissingAtoms": [ 1, 2, 3, 4, 5, 6, 7, 8, 9, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33 ], "MissingRings": "C-C-C-C-C-O*2", "WrongBonds": [], "NameMismatches": { "10": "C22 C 30940", "11": "C25 C 30941", "12": "C28 C 30942", "13": "C31 C 30943", "14": "C34 C 30944", "15": "C37 C 30945", "16": "C40 C 30946", "17": "C43 C 30947" }, "NameMismatchFlags": { "10": [ "NonChargeEquiv", "NonChargeEquivIgnoreBonds" ], "11": [ "NonChargeEquiv", "NonChargeEquivIgnoreBonds" ], "12": [ "NonChargeEquiv", "NonChargeEquivIgnoreBonds" ], "13": [ "ChargeEquiv", "ChargeEquivIgnoreBonds" ], "14": [ "ChargeEquiv", "ChargeEquivIgnoreBonds" ], "15": [ "ChargeEquivIgnoreBonds", "NonChargeEquiv" ], "16": [ "ChargeEquivIgnoreBonds", "NonChargeEquiv" ], "17": [ "ChargeEquivIgnoreBonds", "NonChargeEquiv" ] }, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [ "C1", "C10", "C11", "C18", "C19", "C2", "C3", "C4", "C5", "C57", "C6", "C7", "C8", "C9", "O1", "O16", "O2", "O3", "O4", "O49", "O5", "O55", "O6", "O61", "O7" ], "ModelRmsd": 0.646 } ], "Warnings": { "8h8r_39_29388": [ "DMU: Model/Input Motif bond discrepancy: different bond count, extra bond C6 C 28990-C25 C 29399 (1.059 ang). Likely causes: 1) Degenerate motif (i.e. misplaced atoms), 2) Wrong CONECT record(s) in the parent PDB (if PDB format was used)." ], "8h8r_56_29954": [ "DMU: Model/Input Motif bond discrepancy: different bond count, extra bond O5 O 29958-C3 C 30405 (1.415 ang), extra bond C6 C 29959-C3 C 30405 (1.289 ang), extra bond C25 C 29965-C28 C 29966 (1.501 ang). Likely causes: 1) Degenerate motif (i.e. misplaced atoms), 2) Wrong CONECT record(s) in the parent PDB (if PDB format was used)." ], "8h8s_41_29453": [ "DMU: Model/Input Motif bond discrepancy: different bond count, extra bond C4 C 29027-O16 O 29460 (1.256 ang), extra bond C10 C 29033-C37 C 29468 (1.211 ang). Likely causes: 1) Degenerate motif (i.e. misplaced atoms), 2) Wrong CONECT record(s) in the parent PDB (if PDB format was used)." ], "8h8s_55_29916": [ "DMU: Model/Input Motif bond discrepancy: different bond count, extra bond C25 C 29927-C28 C 29928 (1.472 ang). Likely causes: 1) Degenerate motif (i.e. misplaced atoms), 2) Wrong CONECT record(s) in the parent PDB (if PDB format was used)." ], "7coh_78_30318": [ "DMU: Model/Input Motif bond discrepancy: different bond count, extra bond C22 C 30328-C25 C 30329 (1.514 ang), extra bond C25 C 30329-C28 C 30330 (1.504 ang), extra bond C31 C 30331-C9 C 30359 (0.838 ang). Likely causes: 1) Degenerate motif (i.e. misplaced atoms), 2) Wrong CONECT record(s) in the parent PDB (if PDB format was used)." ], "9ikf_41_29466": [ "DMU: Model/Input Motif bond discrepancy: different bond count, extra bond C6 C 29057-C25 C 29477 (0.995 ang). Likely causes: 1) Degenerate motif (i.e. misplaced atoms), 2) Wrong CONECT record(s) in the parent PDB (if PDB format was used)." ], "9ikf_87_30711": [ "DMU: Model/Input Motif bond discrepancy: different bond count, extra bond C6 C 30317-C25 C 30722 (0.902 ang). Likely causes: 1) Degenerate motif (i.e. misplaced atoms), 2) Wrong CONECT record(s) in the parent PDB (if PDB format was used)." ], "9ikg_40_29392": [ "DMU: Model/Input Motif bond discrepancy: different bond count, extra bond C4 C 28966-O16 O 29399 (1.070 ang), extra bond C5 C 28967-C25 C 29403 (1.713 ang), extra bond C6 C 28968-C7 C 28969 (1.483 ang), extra bond C8 C 28970-C9 C 28971 (1.509 ang). Likely causes: 1) Degenerate motif (i.e. misplaced atoms), 2) Wrong CONECT record(s) in the parent PDB (if PDB format was used)." ], "9ikg_87_30689": [ "DMU: Model/Input Motif bond discrepancy: different bond count, extra bond C6 C 30281-C25 C 30700 (0.928 ang). Likely causes: 1) Degenerate motif (i.e. misplaced atoms), 2) Wrong CONECT record(s) in the parent PDB (if PDB format was used)." ], "9ikh_40_29405": [ "DMU: Model/Input Motif bond discrepancy: different bond count, extra bond C6 C 28993-C25 C 29416 (0.904 ang). Likely causes: 1) Degenerate motif (i.e. misplaced atoms), 2) Wrong CONECT record(s) in the parent PDB (if PDB format was used)." ], "9ikh_87_30711": [ "DMU: Model/Input Motif bond discrepancy: different bond count, extra bond C6 C 30317-C25 C 30722 (0.963 ang). Likely causes: 1) Degenerate motif (i.e. misplaced atoms), 2) Wrong CONECT record(s) in the parent PDB (if PDB format was used)." ], "9iki_41_29406": [ "DMU: Model/Input Motif bond discrepancy: different bond count, extra bond C4 C 28966-O16 O 29413 (1.055 ang), extra bond C10 C 28972-C37 C 29421 (1.268 ang). Likely causes: 1) Degenerate motif (i.e. misplaced atoms), 2) Wrong CONECT record(s) in the parent PDB (if PDB format was used)." ], "9kuk_9_28700": [ "DMU: Model/Input Motif bond discrepancy: different bond count, extra bond C22 C 28710-C25 C 28711 (1.527 ang), extra bond C25 C 28711-C28 C 28712 (1.506 ang). Likely causes: 1) Degenerate motif (i.e. misplaced atoms), 2) Wrong CONECT record(s) in the parent PDB (if PDB format was used)." ], "9kuk_87_30719": [ "DMU: Model/Input Motif bond discrepancy: different bond count, extra bond C3 C 30321-C4 C 30322 (1.522 ang), extra bond C4 C 30322-C18 C 30727 (1.367 ang), extra bond C5 C 30323-C22 C 30729 (1.280 ang). Likely causes: 1) Degenerate motif (i.e. misplaced atoms), 2) Wrong CONECT record(s) in the parent PDB (if PDB format was used)." ], "9kul_9_28700": [ "DMU: Model/Input Motif bond discrepancy: different bond count, extra bond C22 C 28710-C25 C 28711 (1.531 ang), extra bond C25 C 28711-C28 C 28712 (1.500 ang). Likely causes: 1) Degenerate motif (i.e. misplaced atoms), 2) Wrong CONECT record(s) in the parent PDB (if PDB format was used)." ], "9kul_56_29978": [ "DMU: Model/Input Motif bond discrepancy: different bond count, extra bond C6 C 29983-C3 C 30354 (1.207 ang), extra bond O16 O 29985-C18 C 29986 (1.452 ang), extra bond C25 C 29989-C28 C 29990 (1.513 ang). Likely causes: 1) Degenerate motif (i.e. misplaced atoms), 2) Wrong CONECT record(s) in the parent PDB (if PDB format was used)." ], "9kum_40_29449": [ "DMU: Model/Input Motif bond discrepancy: different bond count, extra bond C3 C 29029-O49 O 29467 (1.721 ang), extra bond C4 C 29030-O16 O 29456 (0.950 ang), extra bond C10 C 29036-C37 C 29464 (1.382 ang). Likely causes: 1) Degenerate motif (i.e. misplaced atoms), 2) Wrong CONECT record(s) in the parent PDB (if PDB format was used)." ], "9kum_88_30763": [ "DMU: Model/Input Motif bond discrepancy: different bond count, extra bond C6 C 30354-C25 C 30774 (1.039 ang). Likely causes: 1) Degenerate motif (i.e. misplaced atoms), 2) Wrong CONECT record(s) in the parent PDB (if PDB format was used)." ], "9m56_42_29481": [ "DMU: Model/Input Motif bond discrepancy: different bond count, extra bond C4 C 29023-O16 O 29488 (0.792 ang), extra bond C6 C 29025-C7 C 29026 (1.496 ang). Likely causes: 1) Degenerate motif (i.e. misplaced atoms), 2) Wrong CONECT record(s) in the parent PDB (if PDB format was used)." ], "9m56_55_29930": [ "DMU: Model/Input Motif bond discrepancy: different bond count, extra bond C6 C 29935-C3 C 30305 (1.261 ang), extra bond O16 O 29937-C18 C 29938 (1.418 ang), extra bond C25 C 29941-C28 C 29942 (1.513 ang). Likely causes: 1) Degenerate motif (i.e. misplaced atoms), 2) Wrong CONECT record(s) in the parent PDB (if PDB format was used)." ] }, "Errors": {} } ] }