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"61": "C15", "62": "C16", "63": "C17", "64": "C18", "65": "C19", "66": "C20" }, "ModelAtomTypes": { "1": "Mg", "2": "C", "3": "C", "4": "C", "5": "C", "6": "N", "7": "C", "8": "C", "9": "C", "10": "C", "11": "C", "12": "C", "13": "C", "14": "C", "15": "O", "16": "O", "17": "N", "18": "C", "19": "C", "20": "C", "21": "C", "22": "C", "23": "C", "24": "C", "25": "N", "26": "C", "27": "C", "28": "C", "29": "C", "30": "C", "31": "O", "32": "C", "33": "C", "34": "N", "35": "C", "36": "C", "37": "C", "38": "C", "39": "C", "40": "C", "41": "O", "42": "C", "43": "C", "44": "O", "45": "O", "46": "C", "47": "C", "48": "C", "49": "C", "50": "C", "51": "C", "52": "C", "53": "C", "54": "C", "55": "C", "56": "C", "57": "C", "58": "C", "59": "C", "60": "C", "61": "C", "62": "C", "63": "C", "64": "C", "65": "C", "66": "C" }, "PlanarAtoms": [], "ChiralAtoms": [ 1, 8, 9, 42, 54, 59 ], "ChiralAtomsInfo": { "Planar": [], "Carbon": [ 8, 9, 42, 54, 59 ], "Metal": [ 1 ], "NonSingleBond": [] }, "AtomNamingEquivalence": { "Charge": { "C19": "C19", "C20": "C19", "C14": "C14", "C9": "C14", "C11": "C11", "C16": "C11", "C10": "C10", "C12": "C10", "C15": "C10", "C13": "C13", "C8": "C13", "CAA": "CAA", "CHB": "CAA", "H43": "H43", "H44": "H43", "H45": "H43", "H53": "H43", "H54": "H43", "H55": "H43", "H61": "H43", "H62": "H43", "H63": "H43", "H64": "H43", "H65": "H43", "H66": "H43", "H20": "H20", "H21": "H20", "H22": "H20", "H48": "H48", "H49": "H48", "H57": "H48", "H70": "H48", "H38": "H38", "H39": "H38", "H40": "H38", "H41": "H38", "H46": "H38", "H47": "H38", "H50": "H38", "H51": "H38", "H56": "H38", "H58": "H38", "H59": "H38", "H69": "H38", "H4": "H4", "H5": "H4", "H6": "H4", "H33": "H33", "H34": "H33", "H35": "H33", "H11": "H11", "H12": "H11", "H13": "H11", "H23": "H11", "H24": "H11", "H25": "H11", "H42": "H42", "H52": "H42", "H36": "H36", "H37": "H36", "H18": "H18", "H19": "H18", "H7": "H7", "H8": "H7", "H10": "H10", "H9": "H10", "H15": "H15", "H16": "H15", "H2": "H2", "H3": "H2", "H27": "H27", "H28": "H27", "H29": "H27", "H30": "H30", "H31": "H30" }, "ChargeIgnoreBondTypes": { "C10": "C10", "C11": "C10", "C12": "C10", "C13": "C10", "C14": "C10", "C15": "C10", "C16": "C10", "C17": "C10", "C18": "C10", "C19": "C10", "C20": "C10", "C6": "C10", "C7": "C10", "C8": "C10", "C9": "C10", "CBB": "C10", "CBC": "C10", "C4": "C4", "C5": "C4", "CAB": "CAB", "CMA": "CAB", "CMB": "CAB", "CAC": "CAC", "CMD": "CAC", "C2B": "C2B", "C3A": "C2B", "C3B": "C2B", "C2D": "C2D", "C3C": "C2D", "CHB": "CHB", "CHD": "CHB", "C1B": "C1B", "C4A": "C1B", "C4B": "C1B", "C1D": "C1D", "C4C": "C1D", "C1A": "C1A", "CHA": "C1A", "NA": "NA", "NB": "NA", "NC": "NA", "ND": "NA" } }, "ModelBonds": { "1-6": 1, "1-17": 1, "1-25": 1, "1-34": 1, "2-7": 1, "2-38": 2, "2-42": 1, "3-10": 2, "3-18": 1, "4-21": 1, "4-26": 2, "5-29": 1, "5-35": 2, "6-7": 2, "6-10": 1, "7-8": 1, "8-9": 1, "8-12": 1, "9-10": 1, "9-11": 1, "12-13": 1, "13-14": 1, "14-15": 2, "14-16": 1, "16-47": 1, "17-18": 1, "17-21": 1, 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"C16", "C17", "C18", "C19", "C20", "C3", "C4", "C5", "C6", "C7", "C8", "C9" ], "ModelRmsd": 1.202 }, { "ModelName": "CHL", "Id": "1rwt_5_17235", "State": "Validated", "Flags": [ "Analyzed", "Missing", "Missing_Atoms" ], "MainResidue": "CHL 606 A", "ResidueCount": 1, "Residues": [ "CHL 606 A" ], "MissingAtomCount": 15, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [ 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 ], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "NameMismatchFlags": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [ "C10", "C11", "C12", "C13", "C14", "C15", "C16", "C17", "C18", "C19", "C20", "C6", "C7", "C8", "C9" ], "ModelRmsd": 3.391 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"AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 4.696 }, { "ModelName": "CHL", "Id": "1rwt_154_25622", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_BadChirality", "HasAll_BadChirality_Carbon", "HasAll_NameMismatch", "HasAll_NameMismatch_ChargeEquiv", "HasAll_NameMismatch_ChargeEquivIgnoreBondType" ], "MainResidue": "CHL 608 H", "ResidueCount": 1, "Residues": [ "CHL 608 H" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 2, "ForeignAtomCount": 0, "ChiralityMismatchCount": 1, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": { "65": "C20 C 25687", "66": "C19 C 25686" }, "NameMismatchFlags": { "66": [ "ChargeEquiv", "ChargeEquivIgnoreBonds" ], "65": [ "ChargeEquiv", "ChargeEquivIgnoreBonds" ] }, "ForeignAtoms": {}, "ChiralityMismatches": { "54": "C8 C 25675" }, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 5.666 }, { "ModelName": "CHL", "Id": "1rwt_155_25688", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_BadChirality", "HasAll_BadChirality_Carbon", "HasAll_NameMismatch", "HasAll_NameMismatch_ChargeEquiv", "HasAll_NameMismatch_ChargeEquivIgnoreBondType" ], "MainResidue": "CHL 609 H", "ResidueCount": 1, "Residues": [ "CHL 609 H" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 2, "ForeignAtomCount": 0, "ChiralityMismatchCount": 2, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 2, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": { "65": "C20 C 25753", "66": "C19 C 25752" }, "NameMismatchFlags": { "66": [ "ChargeEquiv", "ChargeEquivIgnoreBonds" ], "65": [ "ChargeEquiv", "ChargeEquivIgnoreBonds" ] }, "ForeignAtoms": {}, "ChiralityMismatches": { "54": "C8 C 25741", "59": "C13 C 25746" }, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 0.492 }, { "ModelName": "CHL", "Id": "1rwt_169_26327", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_NameMismatch", "HasAll_NameMismatch_ChargeEquiv", "HasAll_NameMismatch_ChargeEquivIgnoreBondType", "HasAll_NameMismatch_NonChargeEquiv", "HasAll_WrongBonds" ], "MainResidue": "CHL 601 I", "ResidueCount": 1, "Residues": [ "CHL 601 I" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 4, "HasBondDiscrepancy": true, "NameMismatchCount": 4, "ForeignAtomCount": 0, "ChiralityMismatchCount": 1, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 2, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [ { "ModelFrom": 6, "ModelTo": 7, "Type": "Missing", "MotiveAtoms": "NC N 26351-C1A C 26333" }, { "ModelFrom": 6, "ModelTo": 10, "Type": "Missing", "MotiveAtoms": "NC N 26351-C4A C 26336" }, { "ModelFrom": 25, "ModelTo": 26, "Type": "Missing", "MotiveAtoms": "NA N 26332-C1C C 26352" }, { "ModelFrom": 25, "ModelTo": 29, "Type": "Missing", "MotiveAtoms": "NA N 26332-C4C C 26355" } ], "NameMismatches": { "6": "NC N 26351", "25": "NA N 26332", "65": "C20 C 26392", "66": "C19 C 26391" }, "NameMismatchFlags": { "25": [ "ChargeEquivIgnoreBonds", "NonChargeEquiv" ], "6": [ "ChargeEquivIgnoreBonds", "NonChargeEquiv" ], "66": [ "ChargeEquiv", "ChargeEquivIgnoreBonds" ], "65": [ "ChargeEquiv", "ChargeEquivIgnoreBonds" ] }, "ForeignAtoms": {}, "ChiralityMismatches": { "54": "C8 C 26380" }, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 5.718 }, { "ModelName": "CHL", "Id": "1rwt_173_26585", "State": "Validated", "Flags": [ "Analyzed", "Missing", "Missing_Atoms" ], "MainResidue": "CHL 605 I", "ResidueCount": 1, "Residues": [ "CHL 605 I" ], "MissingAtomCount": 18, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 2, "MissingAtoms": [ 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 ], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "NameMismatchFlags": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [ "C10", "C11", "C12", "C13", "C14", "C15", "C16", "C17", "C18", "C19", "C20", "C3", "C4", "C5", "C6", "C7", "C8", "C9" ], "ModelRmsd": 1.173 }, { "ModelName": "CHL", "Id": "1rwt_174_26633", "State": "Validated", "Flags": [ "Analyzed", "Missing", "Missing_Atoms" ], "MainResidue": "CHL 606 I", "ResidueCount": 1, "Residues": [ "CHL 606 I" ], "MissingAtomCount": 15, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 2, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [ 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 ], "MissingRings": "", "WrongBonds": [], "NameMismatches": { "50": "C5 C 26683", "51": "C4 C 26682" }, "NameMismatchFlags": { "51": [ "ChargeEquivIgnoreBonds", "NonChargeEquiv" ], "50": [ "ChargeEquivIgnoreBonds", "NonChargeEquiv" ] }, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [ "C10", "C11", "C12", "C13", "C14", "C15", "C16", "C17", "C18", "C19", "C20", "C6", "C7", "C8", "C9" ], "ModelRmsd": 3.35 }, { "ModelName": "CHL", "Id": "1rwt_175_26684", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors", "HasAll_NameMismatch", "HasAll_NameMismatch_ChargeEquiv", "HasAll_NameMismatch_ChargeEquivIgnoreBondType" ], "MainResidue": "CHL 607 I", "ResidueCount": 1, "Residues": [ "CHL 607 I" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 2, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": { "65": "C20 C 26749", "66": "C19 C 26748" }, "NameMismatchFlags": { "66": [ "ChargeEquiv", "ChargeEquivIgnoreBonds" ], "65": [ "ChargeEquiv", "ChargeEquivIgnoreBonds" ] }, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 4.651 }, { "ModelName": "CHL", "Id": "1rwt_176_26750", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_BadChirality", "HasAll_BadChirality_Carbon", "HasAll_NameMismatch", "HasAll_NameMismatch_ChargeEquiv", "HasAll_NameMismatch_ChargeEquivIgnoreBondType" ], "MainResidue": "CHL 608 I", "ResidueCount": 1, "Residues": [ "CHL 608 I" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 2, "ForeignAtomCount": 0, "ChiralityMismatchCount": 1, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": { "65": "C20 C 26815", "66": "C19 C 26814" }, "NameMismatchFlags": { "66": [ "ChargeEquiv", "ChargeEquivIgnoreBonds" ], "65": [ "ChargeEquiv", "ChargeEquivIgnoreBonds" ] }, "ForeignAtoms": {}, "ChiralityMismatches": { "54": "C8 C 26803" }, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 5.649 }, { "ModelName": "CHL", "Id": "1rwt_177_26816", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_BadChirality", "HasAll_BadChirality_Carbon", "HasAll_NameMismatch", "HasAll_NameMismatch_ChargeEquiv", "HasAll_NameMismatch_ChargeEquivIgnoreBondType" ], "MainResidue": "CHL 609 I", "ResidueCount": 1, "Residues": [ "CHL 609 I" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 2, "ForeignAtomCount": 0, "ChiralityMismatchCount": 2, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 2, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": { "65": "C20 C 26881", "66": "C19 C 26880" }, "NameMismatchFlags": { "66": [ "ChargeEquiv", "ChargeEquivIgnoreBonds" ], "65": [ "ChargeEquiv", "ChargeEquivIgnoreBonds" ] }, "ForeignAtoms": {}, "ChiralityMismatches": { "54": "C8 C 26869", "59": "C13 C 26874" }, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 0.478 }, { "ModelName": "CHL", "Id": "1rwt_190_27477", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_NameMismatch", "HasAll_NameMismatch_ChargeEquiv", "HasAll_NameMismatch_ChargeEquivIgnoreBondType", "HasAll_NameMismatch_NonChargeEquiv", "HasAll_WrongBonds" ], "MainResidue": "CHL 601 J", "ResidueCount": 1, "Residues": [ "CHL 601 J" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 4, "HasBondDiscrepancy": true, "NameMismatchCount": 4, "ForeignAtomCount": 0, "ChiralityMismatchCount": 1, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 2, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [ { "ModelFrom": 6, "ModelTo": 7, "Type": "Missing", "MotiveAtoms": "NC N 27501-C1A C 27483" }, { "ModelFrom": 6, "ModelTo": 10, "Type": "Missing", "MotiveAtoms": "NC N 27501-C4A C 27486" }, { "ModelFrom": 25, "ModelTo": 26, "Type": "Missing", "MotiveAtoms": "NA N 27482-C1C C 27502" }, { "ModelFrom": 25, "ModelTo": 29, "Type": "Missing", "MotiveAtoms": "NA N 27482-C4C C 27505" } ], "NameMismatches": { "6": "NC N 27501", "25": "NA N 27482", "65": "C20 C 27542", "66": "C19 C 27541" }, "NameMismatchFlags": { "25": [ "ChargeEquivIgnoreBonds", "NonChargeEquiv" ], "6": [ "ChargeEquivIgnoreBonds", "NonChargeEquiv" ], "66": [ "ChargeEquiv", "ChargeEquivIgnoreBonds" ], "65": [ "ChargeEquiv", "ChargeEquivIgnoreBonds" ] }, "ForeignAtoms": {}, "ChiralityMismatches": { "54": "C8 C 27530" }, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 5.738 }, { "ModelName": "CHL", "Id": "1rwt_194_27735", "State": "Validated", "Flags": [ "Analyzed", "Missing", "Missing_Atoms" ], "MainResidue": "CHL 605 J", "ResidueCount": 1, "Residues": [ "CHL 605 J" ], "MissingAtomCount": 18, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 2, "MissingAtoms": [ 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 ], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "NameMismatchFlags": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [ "C10", "C11", "C12", "C13", "C14", "C15", "C16", "C17", "C18", "C19", "C20", "C3", "C4", "C5", "C6", "C7", "C8", "C9" ], "ModelRmsd": 1.181 }, { "ModelName": "CHL", "Id": "1rwt_195_27783", "State": "Validated", "Flags": [ "Analyzed", "Missing", "Missing_Atoms" ], "MainResidue": "CHL 606 J", "ResidueCount": 1, "Residues": [ "CHL 606 J" ], "MissingAtomCount": 15, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 2, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [ 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 ], "MissingRings": "", "WrongBonds": [], "NameMismatches": { "50": "C5 C 27833", "51": "C4 C 27832" }, "NameMismatchFlags": { "51": [ "ChargeEquivIgnoreBonds", "NonChargeEquiv" ], "50": [ "ChargeEquivIgnoreBonds", "NonChargeEquiv" ] }, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [ "C10", "C11", "C12", "C13", "C14", "C15", "C16", "C17", "C18", "C19", "C20", "C6", "C7", "C8", "C9" ], "ModelRmsd": 3.395 }, { "ModelName": "CHL", "Id": "1rwt_196_27834", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors", "HasAll_NameMismatch", "HasAll_NameMismatch_ChargeEquiv", "HasAll_NameMismatch_ChargeEquivIgnoreBondType" ], "MainResidue": "CHL 607 J", "ResidueCount": 1, "Residues": [ "CHL 607 J" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 2, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": { "65": "C20 C 27899", "66": "C19 C 27898" }, "NameMismatchFlags": { "66": [ "ChargeEquiv", "ChargeEquivIgnoreBonds" ], "65": [ "ChargeEquiv", "ChargeEquivIgnoreBonds" ] }, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 4.681 }, { "ModelName": "CHL", "Id": "1rwt_197_27900", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_BadChirality", "HasAll_BadChirality_Carbon", "HasAll_NameMismatch", "HasAll_NameMismatch_ChargeEquiv", "HasAll_NameMismatch_ChargeEquivIgnoreBondType" ], "MainResidue": "CHL 608 J", "ResidueCount": 1, "Residues": [ "CHL 608 J" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 2, "ForeignAtomCount": 0, "ChiralityMismatchCount": 1, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": { "65": "C20 C 27965", "66": "C19 C 27964" }, "NameMismatchFlags": { "66": [ "ChargeEquiv", "ChargeEquivIgnoreBonds" ], "65": [ "ChargeEquiv", "ChargeEquivIgnoreBonds" ] }, "ForeignAtoms": {}, "ChiralityMismatches": { "54": "C8 C 27953" }, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 5.656 }, { "ModelName": "CHL", "Id": "1rwt_198_27966", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_BadChirality", "HasAll_BadChirality_Carbon", "HasAll_NameMismatch", "HasAll_NameMismatch_ChargeEquiv", "HasAll_NameMismatch_ChargeEquivIgnoreBondType" ], "MainResidue": "CHL 609 J", "ResidueCount": 1, "Residues": [ "CHL 609 J" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 2, "ForeignAtomCount": 0, "ChiralityMismatchCount": 2, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 2, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": { "65": "C20 C 28031", "66": "C19 C 28030" }, "NameMismatchFlags": { "66": [ "ChargeEquiv", "ChargeEquivIgnoreBonds" ], "65": [ "ChargeEquiv", "ChargeEquivIgnoreBonds" ] }, "ForeignAtoms": {}, "ChiralityMismatches": { "54": "C8 C 28019", "59": "C13 C 28024" }, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 0.519 } ], "Warnings": { "1rwt_0_16929": [ "CHL: Model/Input Motif bond discrepancy: different bond count, extra bond NA N 16934-C1A C 16935 (1.391 ang), extra bond NA N 16934-C4A C 16938 (1.384 ang), extra bond NC N 16953-C1C C 16954 (1.379 ang), extra bond NC N 16953-C4C C 16957 (1.379 ang). Likely causes: 1) Degenerate motif (i.e. misplaced atoms), 2) Wrong CONECT record(s) in the parent PDB (if PDB format was used)." ], "1rwt_21_18101": [ "CHL: Model/Input Motif bond discrepancy: different bond count, extra bond NA N 18106-C1A C 18107 (1.387 ang), extra bond NA N 18106-C4A C 18110 (1.384 ang), extra bond NC N 18125-C1C C 18126 (1.378 ang), extra bond NC N 18125-C4C C 18129 (1.377 ang). Likely causes: 1) Degenerate motif (i.e. misplaced atoms), 2) Wrong CONECT record(s) in the parent PDB (if PDB format was used)." ], "1rwt_44_19273": [ "CHL: Model/Input Motif bond discrepancy: different bond count, extra bond NA N 19278-C1A C 19279 (1.389 ang), extra bond NA N 19278-C4A C 19282 (1.382 ang), extra bond NC N 19297-C1C C 19298 (1.380 ang), extra bond NC N 19297-C4C C 19301 (1.379 ang). Likely causes: 1) Degenerate motif (i.e. misplaced atoms), 2) Wrong CONECT record(s) in the parent PDB (if PDB format was used)." ], "1rwt_64_20445": [ "CHL: Model/Input Motif bond discrepancy: different bond count, extra bond NA N 20450-C1A C 20451 (1.390 ang), extra bond NA N 20450-C4A C 20454 (1.383 ang), extra bond NC N 20469-C1C C 20470 (1.381 ang), extra bond NC N 20469-C4C C 20473 (1.378 ang). Likely causes: 1) Degenerate motif (i.e. misplaced atoms), 2) Wrong CONECT record(s) in the parent PDB (if PDB format was used)." ], "1rwt_86_21727": [ "CHL: Model/Input Motif bond discrepancy: different bond count, extra bond NA N 21732-C1A C 21733 (1.386 ang), extra bond NA N 21732-C4A C 21736 (1.381 ang), extra bond NC N 21751-C4C C 21755 (1.381 ang), extra bond NC N 21751-C1C C 21752 (1.377 ang). Likely causes: 1) Degenerate motif (i.e. misplaced atoms), 2) Wrong CONECT record(s) in the parent PDB (if PDB format was used)." ], "1rwt_107_22789": [ "CHL: Model/Input Motif bond discrepancy: different bond count, extra bond NA N 22794-C1A C 22795 (1.389 ang), extra bond NA N 22794-C4A C 22798 (1.382 ang), extra bond NC N 22813-C1C C 22814 (1.379 ang), extra bond NC N 22813-C4C C 22817 (1.379 ang). Likely causes: 1) Degenerate motif (i.e. misplaced atoms), 2) Wrong CONECT record(s) in the parent PDB (if PDB format was used)." ], "1rwt_127_23895": [ "CHL: Model/Input Motif bond discrepancy: different bond count, extra bond NA N 23900-C1A C 23901 (1.388 ang), extra bond NA N 23900-C4A C 23904 (1.387 ang), extra bond NC N 23919-C1C C 23920 (1.382 ang), extra bond NC N 23919-C4C C 23923 (1.379 ang). Likely causes: 1) Degenerate motif (i.e. misplaced atoms), 2) Wrong CONECT record(s) in the parent PDB (if PDB format was used)." ], "1rwt_147_25199": [ "CHL: Model/Input Motif bond discrepancy: different bond count, extra bond NA N 25204-C1A C 25205 (1.388 ang), extra bond NA N 25204-C4A C 25208 (1.383 ang), extra bond NC N 25223-C4C C 25227 (1.380 ang), extra bond NC N 25223-C1C C 25224 (1.378 ang). Likely causes: 1) Degenerate motif (i.e. misplaced atoms), 2) Wrong CONECT record(s) in the parent PDB (if PDB format was used)." ], "1rwt_169_26327": [ "CHL: Model/Input Motif bond discrepancy: different bond count, extra bond NA N 26332-C1A C 26333 (1.389 ang), extra bond NA N 26332-C4A C 26336 (1.386 ang), extra bond NC N 26351-C4C C 26355 (1.381 ang), extra bond NC N 26351-C1C C 26352 (1.379 ang). Likely causes: 1) Degenerate motif (i.e. misplaced atoms), 2) Wrong CONECT record(s) in the parent PDB (if PDB format was used)." ], "1rwt_190_27477": [ "CHL: Model/Input Motif bond discrepancy: different bond count, extra bond NA N 27482-C1A C 27483 (1.390 ang), extra bond NA N 27482-C4A C 27486 (1.383 ang), extra bond NC N 27501-C4C C 27505 (1.382 ang), extra bond NC N 27501-C1C C 27502 (1.379 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": {} }, { "ModelName": "CLA", "LongName": "chlorophyll a", "Formula": "C{55}H{72}Mg{1}N{4}O{5}", "CoordinateSource": "CifModel", "ModelNames": { "1": "MG", "2": "CHA", "3": "CHB", "4": "CHC", "5": "CHD", "6": "NA", "7": "C1A", "8": "C2A", "9": "C3A", "10": "C4A", "11": "CMA", "12": "CAA", "13": "CBA", "14": "CGA", "15": "O1A", "16": "O2A", "17": "NB", "18": "C1B", "19": "C2B", "20": "C3B", "21": "C4B", "22": "CMB", "23": "CAB", "24": "CBB", "25": "NC", "26": "C1C", "27": "C2C", "28": "C3C", "29": "C4C", "30": "CMC", "31": "CAC", "32": "CBC", "33": "ND", "34": "C1D", "35": "C2D", "36": "C3D", "37": "C4D", "38": "CMD", "39": "CAD", "40": "OBD", "41": "CBD", "42": "CGD", "43": "O1D", "44": "O2D", "45": "CED", "46": "C1", "47": "C2", "48": "C3", "49": "C4", "50": "C5", "51": "C6", "52": "C7", "53": "C8", "54": "C9", "55": "C10", "56": "C11", "57": "C12", "58": "C13", "59": "C14", "60": "C15", "61": "C16", "62": "C17", "63": "C18", "64": "C19", "65": "C20" }, "ModelAtomTypes": { "1": "Mg", "2": "C", "3": "C", "4": "C", "5": "C", "6": "N", "7": "C", "8": "C", "9": "C", "10": "C", "11": "C", "12": "C", "13": "C", "14": "C", "15": "O", "16": "O", "17": "N", "18": "C", "19": "C", "20": "C", "21": "C", "22": "C", "23": "C", "24": "C", "25": "N", "26": "C", "27": "C", "28": "C", "29": "C", "30": "C", "31": "C", "32": "C", "33": "N", "34": "C", "35": "C", "36": "C", "37": "C", "38": "C", "39": "C", "40": "O", "41": "C", "42": "C", "43": "O", "44": "O", "45": "C", "46": "C", "47": "C", "48": "C", "49": "C", "50": "C", "51": "C", "52": "C", "53": "C", "54": "C", "55": "C", "56": "C", "57": "C", "58": "C", "59": "C", "60": "C", "61": "C", "62": "C", "63": "C", "64": "C", "65": "C" }, "PlanarAtoms": [], "ChiralAtoms": [ 1, 8, 9, 41, 53, 58 ], "ChiralAtomsInfo": { "Planar": [], "Carbon": [ 8, 9, 41, 53, 58 ], "Metal": [ 1 ], "NonSingleBond": [] }, "AtomNamingEquivalence": { "Charge": { "C19": "C19", "C20": "C19", "C14": "C14", "C9": "C14", "C11": "C11", "C16": "C11", "C10": "C10", "C12": "C10", "C15": "C10", "C13": "C13", "C8": "C13", "CAA": "CAA", "CHB": "CAA", "H141": "H141", "H142": "H141", "H143": "H141", "H191": "H141", "H192": "H141", "H193": "H141", "H201": "H141", "H202": "H141", "H203": "H141", "H91": "H141", "H92": "H141", "H93": "H141", "HBC1": "HBC1", "HBC2": "HBC1", "HBC3": "HBC1", "H111": "H111", "H112": "H111", "H161": "H111", "H162": "H111", "H101": "H101", "H102": "H101", "H121": "H101", "H122": "H101", "H151": "H101", "H152": "H101", "H171": "H101", "H172": "H101", "H61": "H101", "H62": "H101", "H71": "H101", "H72": "H101", "HMA1": "HMA1", "HMA2": "HMA1", "HMA3": "HMA1", "H41": "H41", "H42": "H41", "H43": "H41", "HMB1": "HMB1", "HMB2": "HMB1", "HMB3": "HMB1", "HMC1": "HMB1", "HMC2": "HMB1", "HMC3": "HMB1", "HMD1": "HMB1", "HMD2": "HMB1", "HMD3": "HMB1", "H13": "H13", "H8": "H13", "H51": "H51", "H52": "H51", "HAC1": "HAC1", "HAC2": "HAC1", "HAA1": "HAA1", "HAA2": "HAA1", "HBA1": "HBA1", "HBA2": "HBA1", "HBB1": "HBB1", "HBB2": "HBB1", "HHC": "HHC", "HHD": "HHC", "HED1": "HED1", "HED2": "HED1", "HED3": "HED1", "H11": "H11", "H12": "H11" }, "ChargeIgnoreBondTypes": { "C10": "C10", "C11": "C10", "C12": "C10", "C13": "C10", "C14": "C10", "C15": "C10", "C16": "C10", "C17": "C10", "C18": "C10", "C19": "C10", "C20": "C10", "C6": "C10", "C7": "C10", "C8": "C10", "C9": "C10", "CBB": "C10", "CBC": "C10", "C4": "C4", "C5": "C4", "CAB": "CAB", "CAC": "CAB", "CMA": "CAB", "CMB": "CAB", "CMC": "CAB", "C2B": "C2B", "C2C": "C2B", "C3A": "C2B", "C3B": "C2B", "C3C": "C2B", "CHB": "CHB", "CHC": "CHB", "CHD": "CHB", "C1B": "C1B", "C1C": "C1B", "C4A": "C1B", "C4B": "C1B", "C4C": "C1B", "C1A": "C1A", "CHA": "C1A", "NA": "NA", "NB": "NA", "NC": "NA", "ND": "NA" } }, "ModelBonds": { "1-6": 1, "1-17": 1, "1-25": 1, "1-33": 1, "2-7": 1, "2-37": 2, "2-41": 1, "3-10": 2, "3-18": 1, "4-21": 1, "4-26": 2, "5-29": 1, "5-34": 2, "6-7": 2, "6-10": 1, "7-8": 1, "8-9": 1, "8-12": 1, "9-10": 1, "9-11": 1, "12-13": 1, "13-14": 1, "14-15": 2, "14-16": 1, "16-46": 1, "17-18": 1, "17-21": 1, "18-19": 2, "19-20": 1, "19-22": 1, "20-21": 2, "20-23": 1, "23-24": 2, "25-26": 1, "25-29": 2, "26-27": 1, "27-28": 2, "27-30": 1, "28-29": 1, "28-31": 1, "31-32": 1, "33-34": 1, "33-37": 1, "34-35": 1, "35-36": 2, "35-38": 1, "36-37": 1, "36-39": 1, "39-40": 2, "39-41": 1, "41-42": 1, "42-43": 2, "42-44": 1, "44-45": 1, "46-47": 1, "47-48": 2, "48-49": 1, "48-50": 1, "50-51": 1, "51-52": 1, "52-53": 1, "53-54": 1, "53-55": 1, "55-56": 1, "56-57": 1, "57-58": 1, "58-59": 1, "58-60": 1, "60-61": 1, "61-62": 1, "62-63": 1, "63-64": 1, "63-65": 1 }, "Summary": { "Analyzed": 80, "HasAll": 60, "HasAll_BadChirality": 25, "HasAll_BadChirality_Carbon": 22, "HasAll_BadChirality_Metal": 13, "HasAll_BadChirality_NonSingleBond": 0, "HasAll_BadChirality_Other": 0, "HasAll_BadChirality_Planar": 0, "HasAll_Foreign": 0, "HasAll_GoodChirality": 28, "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors": 28, "HasAll_NameMismatch": 33, "HasAll_NameMismatch_ChargeEquiv": 26, "HasAll_NameMismatch_ChargeEquivIgnoreBondType": 33, "HasAll_NameMismatch_NonChargeEquiv": 7, "HasAll_NameMismatch_NonChargeEquivIgnoreBondType": 0, "HasAll_Substitutions": 0, "HasAll_WrongBonds": 7, "HasAll_ZeroRmsd": 0, "Has_AlternateLocation": 0, "Has_NamingIssue_Duplicates": 0, "Has_NamingIssue_NonBoundarySubstitutionOrForeign": 0, "Has_NamingIssue_NonIsomorphic": 0, "Missing": 20, "Missing_Atoms": 20, "Missing_Degenerate": 0, "Missing_Rings": 0, "NotAnalyzed": 0 }, "StructureNames": [ "1rwt" ], "NotAnalyzedNames": [], "Entries": [ { "ModelName": "CLA", "Id": "1rwt_1_16995", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_BadChirality", "HasAll_BadChirality_Carbon", "HasAll_NameMismatch", "HasAll_NameMismatch_ChargeEquiv", "HasAll_NameMismatch_ChargeEquivIgnoreBondType" ], "MainResidue": "CLA 602 A", "ResidueCount": 1, "Residues": [ "CLA 602 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 2, "ForeignAtomCount": 0, "ChiralityMismatchCount": 1, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 2, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": { "64": "C20 C 17059", "65": "C19 C 17058" }, "NameMismatchFlags": { "65": [ "ChargeEquiv", "ChargeEquivIgnoreBonds" ], "64": [ "ChargeEquiv", "ChargeEquivIgnoreBonds" ] }, "ForeignAtoms": {}, "ChiralityMismatches": { "53": "C8 C 17047" }, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 3.976 }, { "ModelName": "CLA", "Id": "1rwt_2_17060", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_BadChirality", "HasAll_BadChirality_Carbon", "HasAll_BadChirality_Metal", "HasAll_NameMismatch", "HasAll_NameMismatch_ChargeEquiv", "HasAll_NameMismatch_ChargeEquivIgnoreBondType" ], "MainResidue": "CLA 603 A", "ResidueCount": 1, "Residues": [ "CLA 603 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 2, "ForeignAtomCount": 0, "ChiralityMismatchCount": 2, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 3, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": { "64": "C20 C 17124", "65": "C19 C 17123" }, "NameMismatchFlags": { "65": [ "ChargeEquiv", "ChargeEquivIgnoreBonds" ], "64": [ "ChargeEquiv", "ChargeEquivIgnoreBonds" ] }, "ForeignAtoms": {}, "ChiralityMismatches": { "1": "MG Mg 17060", "53": "C8 C 17112" }, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 4.799 }, { "ModelName": "CLA", "Id": "1rwt_3_17125", "State": "Validated", "Flags": [ "Analyzed", "Missing", "Missing_Atoms" ], "MainResidue": "CLA 604 A", "ResidueCount": 1, "Residues": [ "CLA 604 A" ], "MissingAtomCount": 3, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [ 63, 64, 65 ], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "NameMismatchFlags": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [ "C18", "C19", "C20" ], "ModelRmsd": 2.147 }, { "ModelName": "CLA", "Id": "1rwt_9_17484", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "CLA 610 A", "ResidueCount": 1, "Residues": [ "CLA 610 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 2, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "NameMismatchFlags": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 3.967 }, { "ModelName": "CLA", "Id": "1rwt_10_17549", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "CLA 611 A", "ResidueCount": 1, "Residues": [ "CLA 611 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 2, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "NameMismatchFlags": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 3.181 }, { "ModelName": "CLA", "Id": "1rwt_11_17614", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_NameMismatch", "HasAll_NameMismatch_ChargeEquivIgnoreBondType", "HasAll_NameMismatch_NonChargeEquiv", "HasAll_WrongBonds" ], "MainResidue": "CLA 612 A", "ResidueCount": 1, "Residues": [ "CLA 612 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 4, "HasBondDiscrepancy": true, "NameMismatchCount": 2, "ForeignAtomCount": 0, "ChiralityMismatchCount": 1, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 2, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [ { "ModelFrom": 17, "ModelTo": 18, "Type": "Missing", "MotiveAtoms": "NC N 17638-C1B C 17631" }, { "ModelFrom": 17, "ModelTo": 21, "Type": "Missing", "MotiveAtoms": "NC N 17638-C4B C 17634" }, { "ModelFrom": 25, "ModelTo": 26, "Type": "Missing", "MotiveAtoms": "NB N 17630-C1C C 17639" }, { "ModelFrom": 25, "ModelTo": 29, "Type": "Missing", "MotiveAtoms": "NB N 17630-C4C C 17642" } ], "NameMismatches": { "17": "NC N 17638", "25": "NB N 17630" }, "NameMismatchFlags": { "25": [ "ChargeEquivIgnoreBonds", "NonChargeEquiv" ], "17": [ "ChargeEquivIgnoreBonds", "NonChargeEquiv" ] }, "ForeignAtoms": {}, "ChiralityMismatches": { "1": "MG Mg 17614" }, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 5.233 }, { "ModelName": "CLA", "Id": "1rwt_12_17679", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "CLA 613 A", "ResidueCount": 1, "Residues": [ "CLA 613 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 2, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "NameMismatchFlags": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 5.507 }, { "ModelName": "CLA", "Id": "1rwt_13_17744", "State": "Validated", "Flags": [ "Analyzed", "Missing", "Missing_Atoms" ], "MainResidue": "CLA 614 A", "ResidueCount": 1, "Residues": [ "CLA 614 A" ], "MissingAtomCount": 16, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 3, "MissingAtoms": [ 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 ], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "NameMismatchFlags": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [ "C10", "C11", "C12", "C13", "C14", "C15", "C16", "C17", "C18", "C19", "C20", "C5", "C6", "C7", "C8", "C9" ], "ModelRmsd": 1.524 }, { "ModelName": "CLA", "Id": "1rwt_22_18167", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_BadChirality", "HasAll_BadChirality_Carbon", "HasAll_NameMismatch", "HasAll_NameMismatch_ChargeEquiv", "HasAll_NameMismatch_ChargeEquivIgnoreBondType" ], "MainResidue": "CLA 602 B", "ResidueCount": 1, "Residues": [ "CLA 602 B" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 2, "ForeignAtomCount": 0, "ChiralityMismatchCount": 1, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 2, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": { "64": "C20 C 18231", "65": "C19 C 18230" }, "NameMismatchFlags": { "65": [ "ChargeEquiv", "ChargeEquivIgnoreBonds" ], "64": [ "ChargeEquiv", "ChargeEquivIgnoreBonds" ] }, "ForeignAtoms": {}, "ChiralityMismatches": { "53": "C8 C 18219" }, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 3.96 }, { "ModelName": "CLA", "Id": "1rwt_23_18232", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_BadChirality", "HasAll_BadChirality_Carbon", "HasAll_BadChirality_Metal" ], "MainResidue": "CLA 603 B", "ResidueCount": 1, "Residues": [ "CLA 603 B" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 2, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 3, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "NameMismatchFlags": {}, "ForeignAtoms": {}, "ChiralityMismatches": { "1": "MG Mg 18232", "53": "C8 C 18284" }, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 4.819 }, { "ModelName": "CLA", "Id": "1rwt_24_18297", "State": "Validated", "Flags": [ "Analyzed", "Missing", "Missing_Atoms" ], "MainResidue": "CLA 604 B", "ResidueCount": 1, "Residues": [ "CLA 604 B" ], "MissingAtomCount": 3, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [ 63, 64, 65 ], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "NameMismatchFlags": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], 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false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 2, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 3, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "NameMismatchFlags": {}, "ForeignAtoms": {}, "ChiralityMismatches": { "1": "MG Mg 27608", "53": "C8 C 27660" }, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 4.834 }, { "ModelName": "CLA", "Id": "1rwt_193_27673", "State": "Validated", "Flags": [ "Analyzed", "Missing", "Missing_Atoms" ], "MainResidue": "CLA 604 J", "ResidueCount": 1, "Residues": [ "CLA 604 J" ], "MissingAtomCount": 3, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [ 63, 64, 65 ], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "NameMismatchFlags": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [ "C18", "C19", "C20" ], "ModelRmsd": 2.14 }, { "ModelName": "CLA", "Id": "1rwt_199_28032", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors", "HasAll_NameMismatch", "HasAll_NameMismatch_ChargeEquiv", "HasAll_NameMismatch_ChargeEquivIgnoreBondType" ], "MainResidue": "CLA 610 J", "ResidueCount": 1, "Residues": [ "CLA 610 J" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 2, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 2, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": { "64": "C20 C 28096", "65": "C19 C 28095" }, "NameMismatchFlags": { "65": [ "ChargeEquiv", "ChargeEquivIgnoreBonds" ], "64": [ "ChargeEquiv", "ChargeEquivIgnoreBonds" ] }, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 3.931 }, { "ModelName": "CLA", "Id": "1rwt_200_28097", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "CLA 611 J", "ResidueCount": 1, "Residues": [ "CLA 611 J" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 2, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "NameMismatchFlags": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 3.152 }, { "ModelName": "CLA", "Id": "1rwt_201_28162", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_NameMismatch", "HasAll_NameMismatch_ChargeEquivIgnoreBondType", "HasAll_NameMismatch_NonChargeEquiv", "HasAll_WrongBonds" ], "MainResidue": "CLA 612 J", "ResidueCount": 1, "Residues": [ "CLA 612 J" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 4, "HasBondDiscrepancy": true, "NameMismatchCount": 2, "ForeignAtomCount": 0, "ChiralityMismatchCount": 1, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 2, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [ { "ModelFrom": 17, "ModelTo": 18, "Type": "Missing", "MotiveAtoms": "NC N 28186-C1B C 28179" }, { "ModelFrom": 17, "ModelTo": 21, "Type": "Missing", "MotiveAtoms": "NC N 28186-C4B C 28182" }, { "ModelFrom": 25, "ModelTo": 26, "Type": "Missing", "MotiveAtoms": "NB N 28178-C1C C 28187" }, { "ModelFrom": 25, "ModelTo": 29, "Type": "Missing", "MotiveAtoms": "NB N 28178-C4C C 28190" } ], "NameMismatches": { "17": "NC N 28186", "25": "NB N 28178" }, "NameMismatchFlags": { "25": [ "ChargeEquivIgnoreBonds", "NonChargeEquiv" ], "17": [ "ChargeEquivIgnoreBonds", "NonChargeEquiv" ] }, "ForeignAtoms": {}, "ChiralityMismatches": { "1": "MG Mg 28162" }, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 5.261 }, { "ModelName": "CLA", "Id": "1rwt_202_28227", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors", "HasAll_NameMismatch", "HasAll_NameMismatch_ChargeEquiv", "HasAll_NameMismatch_ChargeEquivIgnoreBondType" ], "MainResidue": "CLA 613 J", "ResidueCount": 1, "Residues": [ "CLA 613 J" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 2, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 2, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": { "64": "C20 C 28291", "65": "C19 C 28290" }, "NameMismatchFlags": { "65": [ "ChargeEquiv", "ChargeEquivIgnoreBonds" ], "64": [ "ChargeEquiv", "ChargeEquivIgnoreBonds" ] }, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 5.514 }, { "ModelName": "CLA", "Id": "1rwt_203_28292", "State": "Validated", "Flags": [ "Analyzed", "Missing", "Missing_Atoms" ], "MainResidue": "CLA 614 J", "ResidueCount": 1, "Residues": [ "CLA 614 J" ], "MissingAtomCount": 16, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 3, "MissingAtoms": [ 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 ], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "NameMismatchFlags": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [ "C10", "C11", "C12", "C13", "C14", "C15", "C16", "C17", "C18", "C19", "C20", "C5", "C6", "C7", "C8", "C9" ], "ModelRmsd": 1.556 } ], "Warnings": { "1rwt_11_17614": [ "CLA: Model/Input Motif bond discrepancy: different bond count, extra bond NB N 17630-C1B C 17631 (1.383 ang), extra bond NB N 17630-C4B C 17634 (1.382 ang), extra bond NC N 17638-C1C C 17639 (1.379 ang), extra bond NC N 17638-C4C C 17642 (1.379 ang). Likely causes: 1) Degenerate motif (i.e. misplaced atoms), 2) Wrong CONECT record(s) in the parent PDB (if PDB format was used)." ], "1rwt_55_19958": [ "CLA: Model/Input Motif bond discrepancy: different bond count, extra bond NB N 19974-C1B C 19975 (1.383 ang), extra bond NB N 19974-C4B C 19978 (1.380 ang), extra bond NC N 19982-C1C C 19983 (1.380 ang), extra bond NC N 19982-C4C C 19986 (1.378 ang). Likely causes: 1) Degenerate motif (i.e. misplaced atoms), 2) Wrong CONECT record(s) in the parent PDB (if PDB format was used)." ], "1rwt_75_21130": [ "CLA: Model/Input Motif bond discrepancy: different bond count, extra bond NB N 21146-C4B C 21150 (1.382 ang), extra bond NB N 21146-C1B C 21147 (1.380 ang), extra bond NC N 21154-C4C C 21158 (1.383 ang), extra bond NC N 21154-C1C C 21155 (1.379 ang). Likely causes: 1) Degenerate motif (i.e. misplaced atoms), 2) Wrong CONECT record(s) in the parent PDB (if PDB format was used)." ], "1rwt_138_24580": [ "CLA: Model/Input Motif bond discrepancy: different bond count, extra bond NB N 24596-C4B C 24600 (1.382 ang), extra bond NB N 24596-C1B C 24597 (1.379 ang), extra bond NC N 24604-C1C C 24605 (1.381 ang), extra bond NC N 24604-C4C C 24608 (1.378 ang). Likely causes: 1) Degenerate motif (i.e. misplaced atoms), 2) Wrong CONECT record(s) in the parent PDB (if PDB format was used)." ], "1rwt_158_25884": [ "CLA: Model/Input Motif bond discrepancy: different bond count, extra bond NB N 25900-C4B C 25904 (1.381 ang), extra bond NB N 25900-C1B C 25901 (1.381 ang), extra bond NC N 25908-C1C C 25909 (1.378 ang), extra bond NC N 25908-C4C C 25912 (1.377 ang). Likely causes: 1) Degenerate motif (i.e. misplaced atoms), 2) Wrong CONECT record(s) in the parent PDB (if PDB format was used)." ], "1rwt_180_27012": [ "CLA: Model/Input Motif bond discrepancy: different bond count, extra bond NB N 27028-C1B C 27029 (1.380 ang), extra bond NB N 27028-C4B C 27032 (1.377 ang), extra bond NC N 27036-C4C C 27040 (1.380 ang), extra bond NC N 27036-C1C C 27037 (1.380 ang). Likely causes: 1) Degenerate motif (i.e. misplaced atoms), 2) Wrong CONECT record(s) in the parent PDB (if PDB format was used)." ], "1rwt_201_28162": [ "CLA: Model/Input Motif bond discrepancy: different bond count, extra bond NB N 28178-C1B C 28179 (1.380 ang), extra bond NB N 28178-C4B C 28182 (1.379 ang), extra bond NC N 28186-C4C C 28190 (1.383 ang), extra bond NC N 28186-C1C C 28187 (1.381 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": {} }, { "ModelName": "LUT", "LongName": "(3r,3'r,6s)-4,5-didehydro-5,6-dihydro-beta,beta-carotene-3,3'-diol", "Formula": "C{40}H{56}O{2}", "CoordinateSource": "CifModel", "ModelNames": { "1": "C1", "2": "C2", "3": "C3", "4": "C4", "5": "C5", "6": "C6", "7": "C7", "8": "C8", "9": "C9", "10": "C10", "11": "C11", "12": "C12", "13": "C13", "14": "C14", "15": "C15", "16": "C16", "17": "C17", "18": "C18", "19": "C19", "20": "C20", "21": "O3", "22": "C21", "23": "C22", "24": "C23", "25": "C24", "26": "C25", "27": "C26", "28": "C27", "29": "C28", "30": "C29", "31": "C30", "32": "C31", "33": "C32", "34": "C33", "35": "C34", "36": "C35", "37": "C36", "38": "C37", "39": "C38", "40": "C39", "41": "C40", "42": "O23" }, "ModelAtomTypes": { "1": "C", "2": "C", "3": "C", "4": "C", "5": "C", "6": "C", "7": "C", "8": "C", "9": "C", "10": "C", "11": "C", "12": "C", "13": "C", "14": "C", "15": "C", "16": "C", "17": "C", "18": "C", "19": "C", "20": "C", "21": "O", "22": "C", "23": "C", "24": "C", "25": "C", "26": "C", "27": "C", "28": "C", "29": "C", "30": "C", "31": "C", "32": "C", "33": "C", "34": "C", "35": "C", "36": "C", "37": "C", "38": "C", "39": "C", "40": "C", "41": "C", "42": "O" }, "PlanarAtoms": [], "ChiralAtoms": [ 3, 24, 27 ], "ChiralAtomsInfo": { "Planar": [], "Carbon": [ 3, 24, 27 ], "Metal": [], "NonSingleBond": [] }, "AtomNamingEquivalence": { "Charge": { "C15": "C15", "C35": "C15", "C11": "C11", "C31": "C11", "C36": "C36", "C37": "C36", "C10": "C10", "C12": "C10", "C14": "C10", "C30": "C10", "C32": "C10", "C34": "C10", "C16": "C16", "C17": "C16", "C13": "C13", "C33": "C13", "C9": "C13", "C18": "C18", "C38": "C18", "C19": "C19", "C20": "C19", "C39": "C19", "C40": "C19", "H361": "H361", "H362": "H361", "H363": "H361", "H371": "H361", "H372": "H361", "H373": "H361", "H161": "H161", "H162": "H161", "H163": "H161", "H171": "H161", "H172": "H161", "H173": "H161", "H181": "H181", "H182": "H181", "H183": "H181", "H381": "H181", "H382": "H181", "H383": "H181", "H191": "H191", "H192": "H191", "H193": "H191", "H201": "H191", "H202": "H191", "H203": "H191", "H391": "H191", "H392": "H191", "H393": "H191", "H401": "H191", "H402": "H191", "H403": "H191", "H21": "H21", "H22": "H21", "H221": "H221", "H222": "H221", "H41": "H41", "H42": "H41", "H11": "H11", "H15": "H11", "H31": "H11", "H35": "H11", "H10": "H10", "H12": "H10", "H14": "H10", "H30": "H10", "H32": "H10", "H34": "H10", "H8": "H10" }, "ChargeIgnoreBondTypes": { "C10": "C10", "C11": "C10", "C12": "C10", "C13": "C10", "C14": "C10", "C15": "C10", "C19": "C10", "C20": "C10", "C27": "C10", "C28": "C10", "C29": "C10", "C30": "C10", "C31": "C10", "C32": "C10", "C33": "C10", "C34": "C10", "C35": "C10", "C39": "C10", "C40": "C10", "C7": "C10", "C8": "C10", "C9": "C10", "C16": "C16", "C17": "C16", "C18": "C16", "C36": "C16", "C37": "C16", "C38": "C16", "C26": "C26", "C6": "C26", "C1": "C1", "C21": "C1", "C25": "C25", "C5": "C25", "C2": "C2", "C22": "C2", "C24": "C2", "C4": "C2", "C23": "C23", "C3": "C23", "O23": "O23", "O3": "O23" } }, "ModelBonds": { "1-2": 1, "1-6": 1, "1-16": 1, "1-17": 1, "2-3": 1, "3-4": 1, "3-21": 1, "4-5": 1, "5-6": 2, "5-18": 1, "6-7": 1, "7-8": 2, "8-9": 1, "9-10": 2, "9-19": 1, "10-11": 1, "11-12": 2, "12-13": 1, "13-14": 2, "13-20": 1, "14-15": 1, "15-36": 2, "22-23": 1, "22-27": 1, "22-37": 1, "22-38": 1, "23-24": 1, "24-25": 1, "24-42": 1, "25-26": 2, "26-27": 1, "26-39": 1, "27-28": 1, "28-29": 2, "29-30": 1, "30-31": 2, "30-40": 1, "31-32": 1, "32-33": 2, "33-34": 1, "34-35": 2, "34-41": 1, "35-36": 1 }, "Summary": { "Analyzed": 20, "HasAll": 20, "HasAll_BadChirality": 0, "HasAll_BadChirality_Carbon": 0, "HasAll_BadChirality_Metal": 0, "HasAll_BadChirality_NonSingleBond": 0, "HasAll_BadChirality_Other": 0, "HasAll_BadChirality_Planar": 0, "HasAll_Foreign": 0, "HasAll_GoodChirality": 20, "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors": 20, "HasAll_NameMismatch": 0, "HasAll_NameMismatch_ChargeEquiv": 0, "HasAll_NameMismatch_ChargeEquivIgnoreBondType": 0, "HasAll_NameMismatch_NonChargeEquiv": 0, "HasAll_NameMismatch_NonChargeEquivIgnoreBondType": 0, "HasAll_Substitutions": 0, "HasAll_WrongBonds": 0, "HasAll_ZeroRmsd": 1, "Has_AlternateLocation": 0, "Has_NamingIssue_Duplicates": 0, "Has_NamingIssue_NonBoundarySubstitutionOrForeign": 0, "Has_NamingIssue_NonIsomorphic": 0, "Missing": 0, "Missing_Atoms": 0, "Missing_Degenerate": 0, "Missing_Rings": 0, "NotAnalyzed": 0 }, "StructureNames": [ "1rwt" ], "NotAnalyzedNames": [], "Entries": [ { "ModelName": "LUT", "Id": "1rwt_14_16642", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors", "HasAll_ZeroRmsd" ], "MainResidue": "LUT 620 A", "ResidueCount": 1, "Residues": [ "LUT 620 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 0, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "NameMismatchFlags": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 0.0 }, { "ModelName": "LUT", "Id": "1rwt_15_16684", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "LUT 621 A", "ResidueCount": 1, "Residues": [ "LUT 621 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 0, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "NameMismatchFlags": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 0.445 }, { "ModelName": "LUT", "Id": "1rwt_35_17814", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "LUT 1620 B", "ResidueCount": 1, "Residues": [ "LUT 1620 B" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 0, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "NameMismatchFlags": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 0.095 }, { "ModelName": "LUT", "Id": "1rwt_36_17856", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "LUT 1621 B", "ResidueCount": 1, "Residues": [ "LUT 1621 B" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 0, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "NameMismatchFlags": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 0.44 }, { "ModelName": "LUT", "Id": "1rwt_58_19096", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "LUT 2620 C", "ResidueCount": 1, "Residues": [ "LUT 2620 C" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 0, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "NameMismatchFlags": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 0.135 }, { "ModelName": "LUT", "Id": "1rwt_59_19138", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "LUT 2621 C", "ResidueCount": 1, "Residues": [ "LUT 2621 C" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 0, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "NameMismatchFlags": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 0.447 }, { "ModelName": "LUT", "Id": "1rwt_78_20202", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "LUT 3620 D", "ResidueCount": 1, "Residues": [ "LUT 3620 D" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 0, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "NameMismatchFlags": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 0.089 }, { "ModelName": "LUT", "Id": "1rwt_79_20244", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "LUT 3621 D", "ResidueCount": 1, "Residues": [ "LUT 3621 D" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 0, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "NameMismatchFlags": {}, 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"AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 0.469 }, { "ModelName": "LUT", "Id": "1rwt_163_24956", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "LUT 7620 H", "ResidueCount": 1, "Residues": [ "LUT 7620 H" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 0, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "NameMismatchFlags": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 0.158 }, { "ModelName": "LUT", "Id": 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{}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 0.106 }, { "ModelName": "LUT", "Id": "1rwt_206_27342", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "LUT 9621 J", "ResidueCount": 1, "Residues": [ "LUT 9621 J" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 0, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "NameMismatchFlags": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 0.475 } ], "Warnings": {}, "Errors": {} }, { "ModelName": "XAT", "LongName": "(3s,5r,6s,3's,5'r,6's)-5,6,5',6'-diepoxy-5,6,5',6'- tetrahydro-beta,beta-carotene-3,3'-diol", "Formula": "C{40}H{56}O{4}", "CoordinateSource": "CifModel", "ModelNames": { "1": "C1", "2": "C2", "3": "C3", "4": "C4", "5": "C5", "6": "C6", "7": "C7", "8": "C8", "9": "C9", "10": "C10", "11": "C11", "12": "C12", "13": "C13", "14": "C14", "15": "C15", "16": "C16", "17": "C17", "18": "C18", "19": "C19", "20": "C20", "21": "O3", "22": "O4", "23": "C21", "24": "C22", "25": "C23", "26": "C24", "27": "C25", "28": "C26", "29": "C27", "30": "C28", "31": "C29", "32": "C30", "33": "C31", "34": "C32", "35": "C33", "36": "C34", "37": "C35", "38": "C36", "39": "C37", "40": "C38", "41": "C39", "42": "C40", "43": "O23", "44": "O24" }, "ModelAtomTypes": { "1": "C", "2": "C", "3": "C", "4": "C", "5": "C", "6": "C", "7": "C", "8": "C", "9": "C", "10": "C", "11": "C", "12": "C", "13": "C", "14": "C", "15": "C", "16": "C", "17": "C", "18": "C", "19": "C", "20": "C", "21": "O", "22": "O", "23": "C", "24": "C", "25": "C", "26": "C", "27": "C", "28": "C", "29": "C", "30": "C", "31": "C", "32": "C", "33": "C", "34": "C", "35": "C", "36": "C", "37": "C", "38": "C", "39": "C", "40": "C", "41": "C", "42": "C", "43": "O", "44": "O" }, "PlanarAtoms": [], "ChiralAtoms": [ 3, 5, 6, 25, 27, 28 ], "ChiralAtomsInfo": { "Planar": [], "Carbon": [ 3, 5, 6, 25, 27, 28 ], "Metal": [], "NonSingleBond": [] }, "AtomNamingEquivalence": { "Charge": { "C15": "C15", "C35": "C15", "C11": "C11", "C31": "C11", "C28": "C28", "C8": "C28", "C10": "C10", "C12": "C10", "C14": "C10", "C30": "C10", "C32": "C10", "C34": "C10", "C16": "C16", "C17": "C16", "C36": "C16", "C37": "C16", "C29": "C29", "C9": "C29", "C13": "C13", "C33": "C13", "C27": "C27", "C7": "C27", "C19": "C19", "C20": "C19", "C39": "C19", "C40": "C19", "C18": "C18", "C38": "C18", "C2": "C2", "C22": "C2", "C1": "C1", "C21": "C1", "C24": "C24", "C4": "C24", "C23": "C23", "C3": "C23", "C25": "C25", "C5": "C25", "C26": "C26", "C6": "C26", "H161": "H161", "H162": "H161", "H163": "H161", "H171": "H161", "H172": "H161", "H173": "H161", "H361": "H161", "H362": "H161", "H363": "H161", "H371": "H161", "H372": "H161", "H373": "H161", "H181": "H181", "H182": "H181", "H183": "H181", "H381": "H181", "H382": "H181", "H383": "H181", "H191": "H191", "H192": "H191", "H193": "H191", "H201": "H191", "H202": "H191", "H203": "H191", "H391": "H191", "H392": "H191", "H393": "H191", "H401": "H191", "H402": "H191", "H403": "H191", "H21": "H21", "H22": "H21", "H221": "H21", "H222": "H21", "H241": "H241", "H242": "H241", "H41": "H241", "H42": "H241", "H23": "H23", "H3": "H23", "H27": "H27", "H7": "H27", "H11": "H11", "H15": "H11", "H28": "H11", "H31": "H11", "H35": "H11", "H8": "H11", "H10": "H10", "H12": "H10", "H14": "H10", "H30": "H10", "H32": "H10", "H34": "H10", "H1": "H1", "HO3": "H1", "O23": "O23", "O3": "O23", "O24": "O24", "O4": "O24" }, "ChargeIgnoreBondTypes": { "C10": "C10", "C11": "C10", "C12": "C10", "C13": "C10", "C14": "C10", "C15": "C10", "C19": "C10", "C20": "C10", "C30": "C10", "C31": "C10", "C32": "C10", "C33": "C10", "C34": "C10", "C35": "C10", "C39": "C10", "C40": "C10", "C29": "C29", "C9": "C29", "C16": "C16", "C17": "C16", "C28": "C16", "C36": "C16", "C37": "C16", "C8": "C16", "C1": "C1", "C21": "C1", "C27": "C27", "C7": "C27", "C18": "C18", "C38": "C18", "C2": "C2", "C22": "C2", "C24": "C24", "C4": "C24", "C26": "C26", "C6": "C26", "C25": "C25", "C5": "C25", "C23": "C23", "C3": "C23", "O24": "O24", "O4": "O24", "O23": "O23", "O3": "O23" } }, "ModelBonds": { "1-2": 1, "1-6": 1, "1-16": 1, "1-17": 1, "2-3": 1, "3-4": 1, "3-21": 1, "4-5": 1, "5-6": 1, "5-18": 1, "5-22": 1, "6-7": 1, "6-22": 1, "7-8": 2, "8-9": 1, "9-10": 2, "9-19": 1, "10-11": 1, "11-12": 2, "12-13": 1, "13-14": 2, "13-20": 1, "14-15": 1, "15-37": 2, "23-24": 1, "23-28": 1, "23-38": 1, "23-39": 1, "24-25": 1, "25-26": 1, "25-43": 1, 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"MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "NameMismatchFlags": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 0.139 } ], "Warnings": {}, "Errors": {} }, { "ModelName": "NEX", "LongName": "(1r,3r)-6-{(3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1s,4r,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene}-1,5,5-trimethylcyclohexane-1,3-diol", "Formula": "C{40}H{56}O{4}", "CoordinateSource": "CifModel", "ModelNames": { "1": "C1", "2": "C2", "3": "C3", "4": "C4", "5": "C5", "6": "C6", "7": "C7", "8": "C8", "9": "C9", "10": "C10", "11": "C11", "12": "C12", "13": "C13", "14": "C14", "15": "C15", "16": "C16", "17": "C17", "18": "C18", "19": "C19", "20": "C20", "21": "O3", "22": "O4", "23": "C21", "24": "C22", "25": "C23", "26": "C24", "27": "C25", "28": "C26", "29": "C27", "30": "C28", "31": "C29", "32": "C30", "33": "C31", "34": "C32", "35": "C33", "36": "C34", "37": "C35", "38": "C36", "39": "C37", "40": "C38", "41": "C39", "42": "C40", "43": "O23", "44": "O24" }, "ModelAtomTypes": { "1": "C", "2": "C", "3": "C", "4": "C", "5": "C", "6": "C", "7": "C", "8": "C", "9": "C", "10": "C", "11": "C", "12": "C", "13": "C", "14": "C", "15": "C", "16": "C", "17": "C", "18": "C", "19": "C", "20": "C", "21": "O", "22": "O", "23": "C", "24": "C", "25": "C", "26": "C", "27": "C", "28": "C", "29": "C", "30": "C", "31": "C", "32": "C", "33": "C", "34": "C", "35": "C", "36": "C", "37": "C", "38": "C", "39": "C", "40": "C", "41": "C", "42": "C", "43": "O", "44": "O" }, "PlanarAtoms": [], "ChiralAtoms": [ 3, 5, 25, 27, 28 ], "ChiralAtomsInfo": { "Planar": [], "Carbon": [ 3, 5, 25, 27, 28 ], "Metal": [], "NonSingleBond": [] }, "AtomNamingEquivalence": { "Charge": { "C15": "C15", "C35": "C15", "C14": "C14", "C30": "C14", "C32": "C14", "C34": "C14", "C36": "C36", "C37": "C36", "C16": "C16", "C17": "C16", "C13": "C13", "C29": "C13", "C20": "C20", "C39": "C20", "C40": "C20", "H361": "H361", "H362": "H361", "H363": "H361", "H371": "H361", "H372": "H361", "H373": "H361", "H161": "H161", "H162": "H161", "H163": "H161", "H171": "H161", "H172": "H161", "H173": "H161", "H191": "H191", "H192": "H191", "H193": "H191", "H381": "H381", "H382": "H381", "H383": "H381", "H181": "H181", "H182": "H181", "H183": "H181", "H201": "H201", "H202": "H201", "H203": "H201", "H391": "H201", "H392": "H201", "H393": "H201", "H401": "H201", "H402": "H201", "H403": "H201", "H221": "H221", "H222": "H221", "H21": "H21", "H22": "H21", "H241": "H241", "H242": "H241", "H41": "H41", "H42": "H41", "H23": "H23", "H3": "H23", "H15": "H15", "H28": "H15", "H31": "H15", "H35": "H15", "H14": "H14", "H30": "H14", "H32": "H14", "H34": "H14", "H1": "H1", "HO3": "H1", "O23": "O23", "O3": "O23" }, "ChargeIgnoreBondTypes": { "C10": "C10", "C11": "C10", "C12": "C10", "C13": "C10", "C14": "C10", "C15": "C10", "C19": "C10", "C20": "C10", "C30": "C10", "C31": "C10", "C32": "C10", "C33": "C10", "C34": "C10", "C35": "C10", "C39": "C10", "C40": "C10", "C9": "C10", "C29": "C29", "C8": "C29", "C16": "C16", "C17": "C16", "C28": "C28", "C36": "C28", "C37": "C28", "C18": "C18", "C2": "C18", "C23": "C23", "C3": "C23", "O23": "O23", "O3": "O23" } }, "ModelBonds": { "1-2": 1, "1-6": 1, "1-16": 1, "1-17": 1, "2-3": 1, "3-4": 1, "3-21": 1, "4-5": 1, "5-6": 1, "5-18": 1, "5-22": 1, "6-7": 2, "7-8": 2, "8-9": 1, "9-10": 2, "9-19": 1, "10-11": 1, "11-12": 2, "12-13": 1, "13-14": 2, "13-20": 1, "14-15": 1, "15-37": 2, "23-24": 1, "23-28": 1, "23-38": 1, "23-39": 1, "24-25": 1, "25-26": 1, "25-43": 1, "26-27": 1, "27-28": 1, "27-40": 1, "27-44": 1, "28-29": 1, "28-44": 1, "29-30": 2, "30-31": 1, "31-32": 2, "31-41": 1, "32-33": 1, "33-34": 2, "34-35": 1, "35-36": 2, "35-42": 1, "36-37": 1 }, "Summary": { "Analyzed": 10, "HasAll": 10, "HasAll_BadChirality": 0, 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"ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 0.233 }, { "ModelName": "NEX", "Id": "1rwt_103_21568", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "NEX 4623 E", "ResidueCount": 1, "Residues": [ "NEX 4623 E" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 0, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "NameMismatchFlags": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 0.161 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"O", "10": "O", "11": "C", "12": "C", "13": "C", "14": "O", "15": "C", "16": "O", "17": "C", "18": "C", "19": "C", "20": "O", "21": "C", "22": "O", "23": "C", "24": "C", "25": "C", "26": "C", "27": "C", "28": "C", "29": "C", "30": "C", "31": "C", "32": "C", "33": "C", "34": "C", "35": "C", "36": "C", "37": "C", "38": "C", "39": "C", "40": "C", "41": "C", "42": "C", "43": "C", "44": "C", "45": "C", "46": "C", "47": "C", "48": "C", "49": "C" }, "PlanarAtoms": [], "ChiralAtoms": [ 3, 7, 12 ], "ChiralAtomsInfo": { "Planar": [], "Carbon": [ 3, 12 ], "Metal": [], "NonSingleBond": [ 7 ] }, "AtomNamingEquivalence": { "Charge": { "C22": "C22", "C38": "C22", "C21": "C21", "C37": "C21", "C20": "C20", "C36": "C20", "C12": "C12", "C13": "C12", "C14": "C12", "C15": "C12", "C16": "C12", "C17": "C12", "C18": "C12", "C19": "C12", "C28": "C12", "C29": "C12", "C30": "C12", "C31": "C12", "C32": "C12", "C33": "C12", "C34": "C12", "C35": "C12", "C11": "C11", "C27": "C11", "C10": "C10", "C26": "C10", "C25": "C25", "C9": "C25", "H221": "H221", "H222": "H221", "H223": "H221", "H381": "H221", "H382": "H221", "H383": "H221", "H211": "H211", "H212": "H211", "H371": "H211", "H372": "H211", "H101": "H101", "H102": "H101", "H111": "H101", "H112": "H101", "H121": "H101", "H122": "H101", "H131": "H101", "H132": "H101", "H141": "H101", "H142": "H101", "H151": "H101", "H152": "H101", "H161": "H101", "H162": "H101", "H171": "H101", "H172": "H101", "H181": "H101", "H182": "H101", "H191": "H101", "H192": "H101", "H201": "H101", "H202": "H101", "H261": "H101", "H262": "H101", "H271": "H101", "H272": "H101", "H281": "H101", "H282": "H101", "H291": "H101", "H292": "H101", "H301": "H101", "H302": "H101", "H311": "H101", "H312": "H101", "H321": "H101", "H322": "H101", "H331": "H101", "H332": "H101", "H341": "H101", "H342": "H101", "H351": "H101", "H352": "H101", "H361": "H101", "H362": "H101", "H251": "H251", "H252": "H251", "HC91": "H251", "HC92": "H251", "H241": "H241", "H242": "H241", "HC81": "H241", "HC82": "H241", "HC11": "HC11", "HC12": "HC11", "HC31": "HC31", "HC32": "HC31", "HC41": "HC41", "HC42": "HC41", "HC61": "HC61", "HC62": "HC61" }, "ChargeIgnoreBondTypes": { "C11": "C11", "C12": "C11", "C13": "C11", "C14": "C11", "C15": "C11", "C16": "C11", "C17": "C11", "C18": "C11", "C19": "C11", "C20": "C11", "C21": "C11", "C22": "C11", "C27": "C11", "C28": "C11", "C29": "C11", "C30": "C11", "C31": "C11", "C32": "C11", "C33": "C11", "C34": "C11", "C35": "C11", "C36": "C11", "C37": "C11", "C38": "C11", "C10": "C10", "C26": "C10", "C25": "C25", "C9": "C25", "C24": "C24", "C8": "C24", "C23": "C23", "C7": "C23", "O7": "O7", "O8": "O7", "O10": "O10", "O9": "O10", "O4": "O4", "O5": "O4" } }, "ModelBonds": { "1-2": 1, "2-3": 1, "3-4": 1, "3-5": 1, "5-6": 1, "6-7": 1, "7-8": 1, "7-9": 2, "7-10": 1, "10-11": 1, "11-12": 1, "12-13": 1, "12-14": 1, "13-20": 1, "14-15": 1, "15-16": 2, "15-17": 1, "17-18": 1, "18-19": 1, "19-24": 1, "20-21": 1, "21-22": 2, "21-23": 1, "23-36": 1, "24-25": 1, 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}, "ForeignAtoms": {}, "ChiralityMismatches": { "7": "P P 25090" }, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 4.546 }, { "ModelName": "LHG", "Id": "1rwt_186_26212", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_BadChirality", "HasAll_BadChirality_NonSingleBond", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors", "HasAll_NameMismatch", "HasAll_NameMismatch_ChargeEquivIgnoreBondType", "HasAll_NameMismatch_NonChargeEquiv" ], "MainResidue": "LHG 8630 I", "ResidueCount": 1, "Residues": [ "LHG 8630 I" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 2, "ForeignAtomCount": 0, "ChiralityMismatchCount": 1, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 5, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": { "8": "O5 O 26220", "9": "O4 O 26219" }, "NameMismatchFlags": { "9": [ "ChargeEquivIgnoreBonds", "NonChargeEquiv" ], "8": [ "ChargeEquivIgnoreBonds", "NonChargeEquiv" ] }, "ForeignAtoms": {}, "ChiralityMismatches": { "7": "P P 26218" }, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 4.587 }, { "ModelName": "LHG", "Id": "1rwt_208_27428", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_BadChirality", "HasAll_BadChirality_NonSingleBond", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors", "HasAll_NameMismatch", "HasAll_NameMismatch_ChargeEquivIgnoreBondType", "HasAll_NameMismatch_NonChargeEquiv" ], "MainResidue": "LHG 9630 J", "ResidueCount": 1, "Residues": [ "LHG 9630 J" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 2, "ForeignAtomCount": 0, "ChiralityMismatchCount": 1, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 5, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": { "8": "O5 O 27436", "9": "O4 O 27435" }, "NameMismatchFlags": { "9": [ "ChargeEquivIgnoreBonds", "NonChargeEquiv" ], "8": [ "ChargeEquivIgnoreBonds", "NonChargeEquiv" ] }, "ForeignAtoms": {}, "ChiralityMismatches": { "7": "P P 27434" }, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 4.66 } ], "Warnings": {}, "Errors": {} }, { "ModelName": "DGD", "LongName": "digalactosyl diacyl glycerol (dgdg)", "Formula": "C{51}H{96}O{15}", "CoordinateSource": "CifModel", "ModelNames": { "1": "C1A", "2": "C2A", "3": "C3A", "4": "C4A", "5": "C5A", "6": "C6A", "7": "C7A", "8": "C8A", "9": "C9A", "10": "CAA", "11": "CBA", "12": "CCA", "13": "CDA", "14": "CEA", "15": "CFA", "16": "CGA", "17": "CHA", "18": "CIA", "19": "O1A", "20": "C1B", "21": "C2B", "22": "C3B", "23": "C4B", "24": "C5B", "25": "C6B", "26": "C7B", "27": "C8B", "28": "C9B", "29": "CAB", "30": "CBB", "31": "CCB", "32": "CDB", "33": "CEB", "34": "CFB", "35": "CGB", "36": "CHB", "37": "CIB", "38": "O1B", "39": "O1G", "40": "C1G", "41": "C2G", "42": "O2G", "43": "C3G", "44": "O3G", "45": "C1D", "46": "C2D", "47": "O2D", "48": "C3D", "49": "O3D", "50": "C4D", "51": "O4D", "52": "C5D", "53": "O5D", "54": "C6D", "55": "O6D", "56": "C1E", "57": "C2E", "58": "O2E", "59": "C3E", "60": "O3E", "61": "C4E", "62": "O4E", "63": "C5E", "64": "O6E", "65": "C6E", "66": "O5E" }, "ModelAtomTypes": { "1": "C", "2": "C", "3": "C", "4": "C", "5": "C", "6": "C", "7": "C", "8": "C", "9": "C", "10": "C", "11": "C", "12": "C", "13": "C", "14": "C", "15": "C", "16": "C", "17": "C", "18": "C", "19": "O", "20": "C", "21": "C", "22": "C", "23": "C", "24": "C", "25": "C", "26": "C", "27": "C", "28": "C", "29": "C", "30": "C", "31": "C", "32": "C", "33": "C", "34": "C", "35": "C", "36": "C", "37": "C", "38": "O", "39": "O", "40": "C", "41": "C", "42": "O", "43": "C", "44": "O", "45": "C", "46": "C", "47": "O", "48": "C", "49": "O", "50": "C", "51": "O", "52": "C", "53": "O", "54": "C", "55": "O", "56": "C", "57": "C", "58": "O", "59": "C", "60": "O", "61": "C", "62": "O", "63": "C", "64": "O", "65": "C", "66": "O" }, "PlanarAtoms": [], "ChiralAtoms": [ 41, 45, 46, 48, 50, 52, 56, 57, 59, 61, 63 ], "ChiralAtomsInfo": { "Planar": [], "Carbon": [ 41, 45, 46, 48, 50, 52, 56, 57, 59, 61, 63 ], "Metal": [], "NonSingleBond": [] }, "AtomNamingEquivalence": { "Charge": { "CIA": "CIA", "CIB": "CIA", "CHA": "CHA", "CHB": "CHA", "CGA": "CGA", "CGB": "CGA", "C6A": "C6A", "C6B": "C6A", "C7A": "C6A", "C7B": "C6A", "C8A": "C6A", "C8B": "C6A", "C9A": "C6A", "C9B": "C6A", "CAA": "C6A", "CAB": "C6A", "CBA": "C6A", "CBB": "C6A", "CCA": "C6A", "CCB": "C6A", "CDA": "C6A", "CDB": "C6A", "CEA": "C6A", "CEB": "C6A", "CFA": "C6A", "CFB": "C6A", "C5A": "C5A", "C5B": "C5A", "C4A": "C4A", "C4B": "C4A", "C3A": "C3A", "C3B": "C3A", "C4D": "C4D", "C4E": "C4D", "C3D": "C3D", "C3E": "C3D", "C2D": "C2D", "C2E": "C2D", "HAG1": "HAG1", "HAG2": "HAG1", "HAG3": "HAG1", "HBG1": "HAG1", "HBG2": "HAG1", "HBG3": "HAG1", "HAV1": "HAV1", "HAV2": "HAV1", "HBV1": "HAV1", "HBV2": "HAV1", "HA41": "HA41", "HA42": "HA41", "HA51": "HA41", "HA52": "HA41", "HA61": "HA41", "HA62": "HA41", "HA71": "HA41", "HA72": "HA41", "HA81": "HA41", "HA82": "HA41", "HA91": "HA41", "HA92": "HA41", "HAE1": "HA41", "HAE2": "HA41", "HAF1": "HA41", "HAF2": "HA41", "HAH1": "HA41", "HAH2": "HA41", "HAN1": "HA41", "HAN2": "HA41", "HAS1": "HA41", "HAS2": "HA41", "HAT1": "HA41", "HAT2": "HA41", "HAW1": "HA41", "HAW2": "HA41", "HB41": "HA41", "HB42": "HA41", "HB51": "HA41", "HB52": "HA41", "HB61": "HA41", "HB62": "HA41", "HB71": "HA41", "HB72": "HA41", "HB81": "HA41", "HB82": "HA41", "HB91": "HA41", "HB92": "HA41", "HBE1": "HA41", "HBE2": "HA41", "HBF1": "HA41", "HBF2": "HA41", "HBH1": "HA41", "HBH2": "HA41", "HBN1": "HA41", "HBN2": "HA41", "HBS1": "HA41", "HBS2": "HA41", "HBT1": "HA41", "HBT2": "HA41", "HBW1": "HA41", "HBW2": "HA41", "HA31": "HA31", "HA32": "HA31", "HB31": "HA31", "HB32": "HA31", "HA21": "HA21", "HA22": "HA21", "HB21": "HA21", "HB22": "HA21", "HE61": "HE61", "HE62": "HE61", "HD61": "HD61", "HD62": "HD61", "HG31": "HG31", "HG32": "HG31", "HD4": "HD4", "HD5": "HD4", "HE4": "HD4", "HE5": "HD4", "HD3": "HD3", "HE3": "HD3", "HD2": "HD2", "HE2": "HD2", "HG11": "HG11", "HG12": "HG11", "HD1": "HD1", "HE1": "HD1", "HO3D": "HO3D", "HO3E": "HO3D", "HO4D": "HO3D", "HO4E": "HO3D", "HO2D": "HO2D", "HO2E": "HO2D", "O4D": "O4D", "O4E": "O4D", "O3D": "O3D", "O3E": "O3D", "O2D": "O2D", "O2E": "O2D", "O6D": "O6D", "O6E": "O6D" }, "ChargeIgnoreBondTypes": { "C5A": "C5A", "C5B": "C5A", "C6A": "C5A", "C6B": "C5A", "C7A": "C5A", "C7B": "C5A", "C8A": "C5A", "C8B": "C5A", "C9A": "C5A", "C9B": "C5A", "CAA": "C5A", "CAB": "C5A", "CBA": "C5A", "CBB": "C5A", "CCA": "C5A", "CCB": "C5A", "CDA": "C5A", "CDB": "C5A", "CEA": "C5A", "CEB": "C5A", "CFA": "C5A", "CFB": "C5A", "CGA": "C5A", "CGB": "C5A", "CHA": "C5A", "CHB": "C5A", "CIA": "C5A", "CIB": "C5A", "C4A": "C4A", "C4B": "C4A", "C3A": "C3A", "C3B": "C3A", "C2A": "C2A", "C2B": "C2A", "C1G": "C1G", "C2G": "C1G", "C3G": "C1G", "C3D": "C3D", "C3E": "C3D", "C2D": "C2D", "C2E": "C2D", "C1A": "C1A", "C1B": "C1A", "C1D": "C1D", "C1E": "C1D", "O3G": "O3G", "O5D": "O3G", "O1G": "O1G", "O2G": "O1G", "O4D": "O4D", "O4E": "O4D", "O5E": "O4D", "O3D": "O3D", "O3E": "O3D", "O2D": "O2D", "O2E": "O2D", "O1A": "O1A", "O1B": "O1A" } }, "ModelBonds": { "1-2": 1, "1-19": 2, "1-39": 1, "2-3": 1, "3-4": 1, "4-5": 1, "5-6": 1, "6-7": 1, "7-8": 1, "8-9": 1, "9-10": 1, "10-11": 1, "11-12": 1, "12-13": 1, "13-14": 1, "14-15": 1, "15-16": 1, "16-17": 1, "17-18": 1, "20-21": 1, "20-38": 2, "20-42": 1, "21-22": 1, "22-23": 1, "23-24": 1, "24-25": 1, "25-26": 1, "26-27": 1, "27-28": 1, "28-29": 1, "29-30": 1, "30-31": 1, "31-32": 1, "32-33": 1, "33-34": 1, "34-35": 1, "35-36": 1, "36-37": 1, "39-40": 1, "40-41": 1, "41-42": 1, "41-43": 1, 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"UnmatchedModelNames": [], "ModelRmsd": 6.192 }, { "ModelName": "DGD", "Id": "1rwt_162_24890", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_BadChirality", "HasAll_BadChirality_Carbon" ], "MainResidue": "DGD 6632 H", "ResidueCount": 1, "Residues": [ "DGD 6632 H" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 2, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 0, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "NameMismatchFlags": {}, "ForeignAtoms": {}, "ChiralityMismatches": { "46": "C2D C 24935", "52": "C5D C 24941" }, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 6.133 }, { "ModelName": "DGD", "Id": "1rwt_167_25133", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_BadChirality", "HasAll_BadChirality_Carbon" ], "MainResidue": "DGD 7632 H", "ResidueCount": 1, "Residues": [ "DGD 7632 H" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 2, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 0, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "NameMismatchFlags": {}, "ForeignAtoms": {}, "ChiralityMismatches": { "46": "C2D C 25178", "52": "C5D C 25184" }, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 6.033 }, { "ModelName": "DGD", "Id": "1rwt_187_26261", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_BadChirality", "HasAll_BadChirality_Carbon" ], "MainResidue": "DGD 8632 I", "ResidueCount": 1, "Residues": [ "DGD 8632 I" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 2, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 0, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "NameMismatchFlags": {}, "ForeignAtoms": {}, "ChiralityMismatches": { "46": "C2D C 26306", "52": "C5D C 26312" }, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 6.134 } ], "Warnings": {}, "Errors": {} }, { "ModelName": "BNG", "LongName": "nonyl beta-d-glucopyranoside", "Formula": "C{15}H{30}O{6}", "CoordinateSource": "CifModel", "ModelNames": { "1": "C1", "2": "C2", "3": "C3", "4": "C4", "5": "C5", "6": "C6", "7": "C1'", "8": "C2'", "9": "C3'", "10": "C4'", "11": "C5'", "12": "C6'", "13": "C7'", "14": "C8'", "15": "C9'", "16": "O1", "17": "O2", "18": "O3", "19": "O4", "20": "O5", "21": "O6" }, "ModelAtomTypes": { "1": "C", "2": "C", "3": "C", "4": "C", "5": "C", "6": "C", "7": "C", "8": "C", "9": "C", "10": "C", "11": "C", "12": "C", "13": "C", "14": "C", "15": "C", "16": "O", "17": "O", "18": "O", "19": "O", "20": "O", "21": "O" }, "PlanarAtoms": [], "ChiralAtoms": [ 1, 2, 3, 4, 5 ], "ChiralAtomsInfo": { "Planar": [], "Carbon": [ 1, 2, 3, 4, 5 ], "Metal": [], "NonSingleBond": [] }, "AtomNamingEquivalence": { "Charge": { "C5'": "C5'", "C6'": "C5'", "H9'1": "H9'1", "H9'2": "H9'1", "H9'3": "H9'1", "H8'1": "H8'1", "H8'2": "H8'1", "H4'1": "H4'1", "H4'2": "H4'1", "H5'1": "H4'1", "H5'2": "H4'1", "H6'1": "H4'1", "H6'2": "H4'1", "H7'1": "H4'1", "H7'2": "H4'1", "H3'1": "H3'1", "H3'2": "H3'1", "H2'1": "H2'1", "H2'2": "H2'1", "H1'1": "H1'1", "H1'2": "H1'1", "H61": "H61", "H62": "H61", "H4": "H4", "H5": "H4", "HO3": "HO3", "HO4": "HO3" }, "ChargeIgnoreBondTypes": { "C5'": "C5'", "C6'": "C5'", "C7'": "C5'", "C8'": "C5'", "C9'": "C5'", "O4": "O4", "O6": "O4" } }, "ModelBonds": { "1-2": 1, "1-16": 1, "1-20": 1, "2-3": 1, "2-17": 1, "3-4": 1, "3-18": 1, "4-5": 1, "4-19": 1, "5-6": 1, "5-20": 1, "6-21": 1, "7-8": 1, "7-16": 1, "8-9": 1, "9-10": 1, "10-11": 1, "11-12": 1, "12-13": 1, "13-14": 1, "14-15": 1 }, "Summary": { "Analyzed": 10, "HasAll": 10, "HasAll_BadChirality": 0, "HasAll_BadChirality_Carbon": 0, "HasAll_BadChirality_Metal": 0, "HasAll_BadChirality_NonSingleBond": 0, "HasAll_BadChirality_Other": 0, "HasAll_BadChirality_Planar": 0, "HasAll_Foreign": 0, "HasAll_GoodChirality": 10, "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors": 10, "HasAll_NameMismatch": 0, "HasAll_NameMismatch_ChargeEquiv": 0, "HasAll_NameMismatch_ChargeEquivIgnoreBondType": 0, "HasAll_NameMismatch_NonChargeEquiv": 0, "HasAll_NameMismatch_NonChargeEquivIgnoreBondType": 0, "HasAll_Substitutions": 0, "HasAll_WrongBonds": 0, "HasAll_ZeroRmsd": 0, "Has_AlternateLocation": 0, "Has_NamingIssue_Duplicates": 0, "Has_NamingIssue_NonBoundarySubstitutionOrForeign": 0, "Has_NamingIssue_NonIsomorphic": 0, "Missing": 0, "Missing_Atoms": 0, "Missing_Degenerate": 0, "Missing_Rings": 0, "NotAnalyzed": 0 }, "StructureNames": [ "1rwt" ], "NotAnalyzedNames": [], "Entries": [ { "ModelName": "BNG", "Id": "1rwt_20_16620", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "BNG 633 A", "ResidueCount": 1, "Residues": [ "BNG 633 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 0, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "NameMismatchFlags": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 1.44 }, { "ModelName": "BNG", "Id": "1rwt_41_17793", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "BNG 1633 B", "ResidueCount": 1, "Residues": [ "BNG 1633 B" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 0, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "NameMismatchFlags": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 1.392 }, { "ModelName": "BNG", "Id": "1rwt_62_19075", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "BNG 2633 C", "ResidueCount": 1, "Residues": [ "BNG 2633 C" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 0, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "NameMismatchFlags": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 1.419 }, { "ModelName": "BNG", "Id": "1rwt_83_20181", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "BNG 3633 D", "ResidueCount": 1, "Residues": [ "BNG 3633 D" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 0, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "NameMismatchFlags": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 1.389 }, { "ModelName": "BNG", "Id": "1rwt_106_21419", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "BNG 4633 E", "ResidueCount": 1, "Residues": [ "BNG 4633 E" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 0, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "NameMismatchFlags": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 1.404 }, { "ModelName": "BNG", "Id": "1rwt_125_22591", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "BNG 5633 F", "ResidueCount": 1, "Residues": [ "BNG 5633 F" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 0, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "NameMismatchFlags": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 1.406 }, { "ModelName": "BNG", "Id": "1rwt_145_23697", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "BNG 6633 G", "ResidueCount": 1, "Residues": [ "BNG 6633 G" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 0, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "NameMismatchFlags": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 1.386 }, { "ModelName": "BNG", "Id": "1rwt_168_24825", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "BNG 7633 H", "ResidueCount": 1, "Residues": [ "BNG 7633 H" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 0, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "NameMismatchFlags": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 1.5 }, { "ModelName": "BNG", "Id": "1rwt_188_26063", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "BNG 8633 I", "ResidueCount": 1, "Residues": [ "BNG 8633 I" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 0, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "NameMismatchFlags": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 1.412 }, { "ModelName": "BNG", "Id": "1rwt_209_27235", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "BNG 9633 J", "ResidueCount": 1, "Residues": [ "BNG 9633 J" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 0, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "NameMismatchFlags": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "DuplicateNames": [], "NonBoundarySubstitutionAndForeignAtoms": [], "UnmatchedModelNames": [], "ModelRmsd": 1.425 } ], "Warnings": {}, "Errors": {} } ] }