{ "Version": "1.1.14.10.16", "Errors": { "p5f_model.cif": "The model structure is missing coordinates for some atoms (Experimental: N2, C1, C3, O1, O3, H36, H38, H40; Model: PA, O1A, O2A, O5B, C5B, C4B, O4B, C3B, O3B, C2B, O2B, C1B, N9A, C8A, N7A, C5A, C6A, N6A, N1A, C2A, N3A, C4A, N1, C2, O2, N3, C4, O4, C4X, N5, C5X, C6, C7, C7M, C8, C8M, C9, C9A, N10, C10, C1', C2', O2', C3', O3', C4', O4', C5', O5', P, O1P, O2P, O3P, C21, C22, C23, H1, H2, H3, H4, H5, H6, H7, H8, H9, H10, H11, H12, H13, H14, H15, H16, H17, H18, H19, H20, H21, H22, H23, H24, H25, H26, H27, H28, H29, H30, H31, H32, H33, H34, H35, H37, H39, N2, C1, C3, O1, O3, H36, H38, H40).", "b1m_model.cif": "The model structure is missing coordinates for some atoms (Experimental: HOP5; Model: HOP5).", "fe9_model.cif": "The model structure is missing coordinates for some atoms (Experimental: O1, S1, HS1, H2; Model: O2, FE, C1F, O1F, C2F, O2F, C8, O18, C7, C6, N1, C5, C5M, C4, C3, C3M, C2, O3P, P1, O1P, O2P, O5', C5', C4', O4', C1', C2', O2', C3', O3', N9A, C4A, N3A, C2A, N2A, N1A, C6A, O6A, C5A, N7A, C8A, H8, H9, H10, H11, H12, H13, H14, H15, H16, H17, H18, H19, H20, H21, H22, H23, H24, H25, H26, H27, H1, O1, S1, HS1, H2)." }, "ValidationType": "Sugars", "MotiveCount": 30, "Models": [ { "ModelName": "NAG", "LongName": "n-acetyl-d-glucosamine", "Formula": "C{8}H{15}N{1}O{6}", "CoordinateSource": "CifModel", "ModelNames": { "1": "C1", "2": "C2", "3": "C3", "4": "C4", "5": "C5", "6": "C6", "7": "C7", "8": "C8", "9": "N2", "10": "O1", "11": "O3", "12": "O4", "13": "O5", "14": "O6", "15": "O7" }, "PlanarAtoms": [], "ChiralAtoms": [ 1, 2, 3, 4, 5 ], "ChiralAtomsInfo": { "Planar": [], "Carbon": [ 1, 2, 3, 4, 5 ], "Metal": [], "NonSingleBond": [] }, "ModelBonds": { "1-2": 1, "1-10": 1, "1-13": 1, "2-3": 1, "2-9": 1, "3-4": 1, "3-11": 1, "4-5": 1, "4-12": 1, "5-6": 1, "5-13": 1, "6-14": 1, "7-8": 1, "7-9": 1, "7-15": 2 }, "Summary": { "Analyzed": 10, "HasAll": 10, "HasAll_BadChirality": 3, "HasAll_BadChirality_Carbon": 3, "HasAll_BadChirality_Metal": 0, "HasAll_BadChirality_NonSingleBond": 0, "HasAll_BadChirality_Other": 0, "HasAll_BadChirality_Planar": 0, "HasAll_Foreign": 10, "HasAll_GoodChirality": 7, "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors": 7, "HasAll_NameMismatch": 0, "HasAll_Substitutions": 6, "HasAll_WrongBonds": 0, "HasAll_ZeroRmsd": 0, "Has_AlternateLocation": 0, "Missing": 0, "Missing_Atoms": 0, "Missing_Degenerate": 0, "Missing_Rings": 0, "NotAnalyzed": 0 }, "StructureNames": [ "3D12" ], "NotAnalyzedNames": [], "Entries": [ { "ModelName": "NAG", "Id": "3D12_0_9005", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors", "HasAll_Substitutions" ], "MainResidue": "NAG 1138 A", "ResidueCount": 2, "Residues": [ "ASN 306 A", "NAG 1138 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 1, "UnmatchedMotiveAtomCount": 4, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "10": "ND2 N 1002, ASN 306 A" }, "ChiralityMismatches": {}, "Substitutions": { "10": "ND2 N 1002" }, "AlternateLocationCount": 0, "ModelRmsd": 0.489 }, { "ModelName": "NAG", "Id": "3D12_1_9019", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "NAG 1139 A", "ResidueCount": 2, "Residues": [ "NAG 1138 A", "NAG 1139 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 4, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "10": "O4 O 9015, NAG 1138 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.597 }, { "ModelName": "NAG", "Id": "3D12_5_9149", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors", "HasAll_Substitutions" ], "MainResidue": "NAG 1210 A", "ResidueCount": 2, "Residues": [ "ASN 378 A", "NAG 1210 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 1, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "10": "ND2 N 1573, ASN 378 A" }, "ChiralityMismatches": {}, "Substitutions": { "10": "ND2 N 1573" }, "AlternateLocationCount": 0, "ModelRmsd": 1.224 }, { "ModelName": "NAG", "Id": "3D12_6_9163", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors", "HasAll_Substitutions" ], "MainResidue": "NAG 1313 A", "ResidueCount": 2, "Residues": [ "ASN 481 A", "NAG 1313 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 1, "UnmatchedMotiveAtomCount": 4, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "10": "ND2 N 2395, ASN 481 A" }, "ChiralityMismatches": {}, "Substitutions": { "10": "ND2 N 2395" }, "AlternateLocationCount": 0, "ModelRmsd": 0.356 }, { "ModelName": "NAG", "Id": "3D12_7_9177", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_BadChirality", "HasAll_BadChirality_Carbon", "HasAll_Foreign" ], "MainResidue": "NAG 1314 A", "ResidueCount": 2, "Residues": [ "NAG 1313 A", "NAG 1314 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 1, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "10": "O4 O 9173, NAG 1313 A" }, "ChiralityMismatches": { "1": "C1 C 9177" }, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 1.073 }, { "ModelName": "NAG", "Id": "3D12_15_9246", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors", "HasAll_Substitutions" ], "MainResidue": "NAG 1238 D", "ResidueCount": 2, "Residues": [ "ASN 306 D", "NAG 1238 D" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 1, "UnmatchedMotiveAtomCount": 4, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "10": "ND2 N 5504, ASN 306 D" }, "ChiralityMismatches": {}, "Substitutions": { "10": "ND2 N 5504" }, "AlternateLocationCount": 0, "ModelRmsd": 0.544 }, { "ModelName": "NAG", "Id": "3D12_16_9260", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "NAG 1239 D", "ResidueCount": 2, "Residues": [ "NAG 1238 D", "NAG 1239 D" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 4, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "10": "O4 O 9256, NAG 1238 D" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.492 }, { "ModelName": "NAG", "Id": "3D12_20_9390", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors", "HasAll_Substitutions" ], "MainResidue": "NAG 1310 D", "ResidueCount": 2, "Residues": [ "ASN 378 D", "NAG 1310 D" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 1, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "10": "ND2 N 6075, ASN 378 D" }, "ChiralityMismatches": {}, "Substitutions": { "10": "ND2 N 6075" }, "AlternateLocationCount": 0, "ModelRmsd": 1.114 }, { "ModelName": "NAG", "Id": "3D12_21_9404", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_BadChirality", "HasAll_BadChirality_Carbon", "HasAll_Foreign", "HasAll_Substitutions" ], "MainResidue": "NAG 1413 D", "ResidueCount": 2, "Residues": [ "ASN 481 D", "NAG 1413 D" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 2, "SubstitutionCount": 1, "UnmatchedMotiveAtomCount": 4, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "10": "ND2 N 6897, ASN 481 D" }, "ChiralityMismatches": { "1": "C1 C 9404", "2": "C2 C 9405" }, "Substitutions": { "10": "ND2 N 6897" }, "AlternateLocationCount": 0, "ModelRmsd": 0.638 }, { "ModelName": "NAG", "Id": "3D12_22_9418", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_BadChirality", "HasAll_BadChirality_Carbon", "HasAll_Foreign" ], "MainResidue": "NAG 1414 D", "ResidueCount": 2, "Residues": [ "NAG 1413 D", "NAG 1414 D" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 1, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "10": "O4 O 9414, NAG 1413 D" }, "ChiralityMismatches": { "1": "C1 C 9418" }, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.997 } ], "Warnings": {}, "Errors": {} }, { "ModelName": "BMA", "LongName": "beta-d-mannose", "Formula": "C{6}H{12}O{6}", "CoordinateSource": "CifModel", "ModelNames": { "1": "C1", "2": "C2", "3": "C3", "4": "C4", "5": "C5", "6": "C6", "7": "O1", "8": "O2", "9": "O3", "10": "O4", "11": "O5", "12": "O6" }, "PlanarAtoms": [], "ChiralAtoms": [ 1, 2, 3, 4, 5 ], "ChiralAtomsInfo": { "Planar": [], "Carbon": [ 1, 2, 3, 4, 5 ], "Metal": [], "NonSingleBond": [] }, "ModelBonds": { "1-2": 1, "1-7": 1, "1-11": 1, "2-3": 1, "2-8": 1, "3-4": 1, "3-9": 1, "4-5": 1, "4-10": 1, "5-6": 1, "5-11": 1, "6-12": 1 }, "Summary": { "Analyzed": 3, "HasAll": 3, "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": 3, "HasAll_GoodChirality": 3, "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors": 3, "HasAll_NameMismatch": 0, "HasAll_Substitutions": 0, "HasAll_WrongBonds": 0, "HasAll_ZeroRmsd": 0, "Has_AlternateLocation": 0, "Missing": 0, "Missing_Atoms": 0, "Missing_Degenerate": 0, "Missing_Rings": 0, "NotAnalyzed": 0 }, "StructureNames": [ "3D12" ], "NotAnalyzedNames": [], "Entries": [ { "ModelName": "BMA", "Id": "3D12_2_9033", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "BMA 1140 A", "ResidueCount": 2, "Residues": [ "NAG 1139 A", "BMA 1140 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 7, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O4 O 9029, NAG 1139 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.832 }, { "ModelName": "BMA", "Id": "3D12_3_9044", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "BMA 1141 A", "ResidueCount": 2, "Residues": [ "BMA 1140 A", "BMA 1141 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O3 O 9040, BMA 1140 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 1.035 }, { "ModelName": "BMA", "Id": "3D12_17_9274", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "BMA 1240 D", "ResidueCount": 2, "Residues": [ "NAG 1239 D", "BMA 1240 D" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 7, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O4 O 9270, NAG 1239 D" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.943 } ], "Warnings": {}, "Errors": {} }, { "ModelName": "MAN", "LongName": "alpha-d-mannose", "Formula": "C{6}H{12}O{6}", "CoordinateSource": "CifModel", "ModelNames": { "1": "C1", "2": "C2", "3": "C3", "4": "C4", "5": "C5", "6": "C6", "7": "O1", "8": "O2", "9": "O3", "10": "O4", "11": "O5", "12": "O6" }, "PlanarAtoms": [], "ChiralAtoms": [ 1, 2, 3, 4, 5 ], "ChiralAtomsInfo": { "Planar": [], "Carbon": [ 1, 2, 3, 4, 5 ], "Metal": [], "NonSingleBond": [] }, "ModelBonds": { "1-2": 1, "1-7": 1, "1-11": 1, "2-3": 1, "2-8": 1, "3-4": 1, "3-9": 1, "4-5": 1, "4-10": 1, "5-6": 1, "5-11": 1, "6-12": 1 }, "Summary": { "Analyzed": 2, "HasAll": 2, "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": 2, "HasAll_GoodChirality": 2, "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors": 2, "HasAll_NameMismatch": 0, "HasAll_Substitutions": 0, "HasAll_WrongBonds": 0, "HasAll_ZeroRmsd": 0, "Has_AlternateLocation": 0, "Missing": 0, "Missing_Atoms": 0, "Missing_Degenerate": 0, "Missing_Rings": 0, "NotAnalyzed": 0 }, "StructureNames": [ "3D12" ], "NotAnalyzedNames": [], "Entries": [ { "ModelName": "MAN", "Id": "3D12_4_9055", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "MAN 1142 A", "ResidueCount": 2, "Residues": [ "BMA 1140 A", "MAN 1142 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O6 O 9043, BMA 1140 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.765 }, { "ModelName": "MAN", "Id": "3D12_19_9296", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "MAN 1242 D", "ResidueCount": 2, "Residues": [ "BMA 1240 D", "MAN 1242 D" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O6 O 9284, BMA 1240 D" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.694 } ], "Warnings": {}, "Errors": {} }, { "ModelName": "LXZ", "LongName": "2-(acetylamino)-2-deoxy-alpha-d-idopyranose", "Formula": "C{8}H{15}N{1}O{6}", "CoordinateSource": "CifModel", "ModelNames": { "1": "O1", "2": "C1", "3": "C2", "4": "C3", "5": "C4", "6": "C5", "7": "C6", "8": "C7", "9": "C8", "10": "N2", "11": "O3", "12": "O4", "13": "O5", "14": "O6", "15": "O7" }, "PlanarAtoms": [], "ChiralAtoms": [ 2, 3, 4, 5, 6 ], "ChiralAtomsInfo": { "Planar": [], "Carbon": [ 2, 3, 4, 5, 6 ], "Metal": [], "NonSingleBond": [] }, "ModelBonds": { "1-2": 1, "2-3": 1, "2-13": 1, "3-10": 1, "3-4": 1, "4-11": 1, "4-5": 1, "5-12": 1, "5-6": 1, "6-13": 1, "6-7": 1, "7-14": 1, "8-9": 1, "8-15": 2, "8-10": 1 }, "Summary": { "Analyzed": 1, "HasAll": 1, "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": 1, "HasAll_GoodChirality": 1, "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors": 1, "HasAll_NameMismatch": 0, "HasAll_Substitutions": 1, "HasAll_WrongBonds": 0, "HasAll_ZeroRmsd": 1, "Has_AlternateLocation": 0, "Missing": 0, "Missing_Atoms": 0, "Missing_Degenerate": 0, "Missing_Rings": 0, "NotAnalyzed": 0 }, "StructureNames": [ "3D12" ], "NotAnalyzedNames": [], "Entries": [ { "ModelName": "LXZ", "Id": "3D12_8_9077", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors", "HasAll_Substitutions", "HasAll_ZeroRmsd" ], "MainResidue": "LXZ 1361 A", "ResidueCount": 2, "Residues": [ "ASN 529 A", "LXZ 1361 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 1, "UnmatchedMotiveAtomCount": 10, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "1": "ND2 N 2777, ASN 529 A" }, "ChiralityMismatches": {}, "Substitutions": { "1": "ND2 N 2777" }, "AlternateLocationCount": 0, "ModelRmsd": 0.0 } ], "Warnings": {}, "Errors": {} }, { "ModelName": "NGA", "LongName": "n-acetyl-d-galactosamine", "Formula": "C{8}H{15}N{1}O{6}", "CoordinateSource": "CifModel", "ModelNames": { "1": "C1", "2": "C2", "3": "C3", "4": "C4", "5": "C5", "6": "C6", "7": "C7", "8": "C8", "9": "N2", "10": "O1", "11": "O3", "12": "O4", "13": "O5", "14": "O6", "15": "O7" }, "PlanarAtoms": [], "ChiralAtoms": [ 1, 2, 3, 4, 5 ], "ChiralAtomsInfo": { "Planar": [], "Carbon": [ 1, 2, 3, 4, 5 ], "Metal": [], "NonSingleBond": [] }, "ModelBonds": { "1-2": 1, "1-10": 1, "1-13": 1, "2-3": 1, "2-9": 1, "3-4": 1, "3-11": 1, "4-5": 1, "4-12": 1, "5-6": 1, "5-13": 1, "6-14": 1, "7-8": 1, "7-9": 1, "7-15": 2 }, "Summary": { "Analyzed": 1, "HasAll": 1, "HasAll_BadChirality": 1, "HasAll_BadChirality_Carbon": 1, "HasAll_BadChirality_Metal": 0, "HasAll_BadChirality_NonSingleBond": 0, "HasAll_BadChirality_Other": 0, "HasAll_BadChirality_Planar": 0, "HasAll_Foreign": 1, "HasAll_GoodChirality": 0, "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors": 0, "HasAll_NameMismatch": 0, "HasAll_Substitutions": 0, "HasAll_WrongBonds": 0, "HasAll_ZeroRmsd": 0, "Has_AlternateLocation": 0, "Missing": 0, "Missing_Atoms": 0, "Missing_Degenerate": 0, "Missing_Rings": 0, "NotAnalyzed": 0 }, "StructureNames": [ "3D12" ], "NotAnalyzedNames": [], "Entries": [ { "ModelName": "NGA", "Id": "3D12_9_9091", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_BadChirality", "HasAll_BadChirality_Carbon", "HasAll_Foreign" ], "MainResidue": "NGA 1362 A", "ResidueCount": 2, "Residues": [ "LXZ 1361 A", "NGA 1362 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 5, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 4, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "10": "O4 O 9087, LXZ 1361 A" }, "ChiralityMismatches": { "1": "C1 C 9091", "2": "C2 C 9092", "3": "C3 C 9093", "4": "C4 C 9094", "5": "C5 C 9095" }, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 1.064 } ], "Warnings": {}, "Errors": {} }, { "ModelName": "GL0", "LongName": "beta-d-gulopyranose", "Formula": "C{6}H{12}O{6}", "CoordinateSource": "CifModel", "ModelNames": { "1": "O2", "2": "C1", "3": "C2", "4": "C3", "5": "C4", "6": "C5", "7": "C6", "8": "O1", "9": "O4", "10": "O5", "11": "O6", "22": "O3" }, "PlanarAtoms": [], "ChiralAtoms": [ 2, 3, 4, 5, 6 ], "ChiralAtomsInfo": { "Planar": [], "Carbon": [ 2, 3, 4, 5, 6 ], "Metal": [], "NonSingleBond": [] }, "ModelBonds": { "1-3": 1, "2-3": 1, "2-8": 1, "2-10": 1, "3-4": 1, "4-5": 1, "4-22": 1, "5-6": 1, "5-9": 1, "6-7": 1, "6-10": 1, "7-11": 1 }, "Summary": { "Analyzed": 2, "HasAll": 2, "HasAll_BadChirality": 2, "HasAll_BadChirality_Carbon": 2, "HasAll_BadChirality_Metal": 0, "HasAll_BadChirality_NonSingleBond": 0, "HasAll_BadChirality_Other": 0, "HasAll_BadChirality_Planar": 0, "HasAll_Foreign": 2, "HasAll_GoodChirality": 0, "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors": 0, "HasAll_NameMismatch": 0, "HasAll_Substitutions": 0, "HasAll_WrongBonds": 0, "HasAll_ZeroRmsd": 0, "Has_AlternateLocation": 0, "Missing": 0, "Missing_Atoms": 0, "Missing_Degenerate": 0, "Missing_Rings": 0, "NotAnalyzed": 0 }, "StructureNames": [ "3D12" ], "NotAnalyzedNames": [], "Entries": [ { "ModelName": "GL0", "Id": "3D12_10_9105", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_BadChirality", "HasAll_BadChirality_Carbon", "HasAll_Foreign" ], "MainResidue": "GL0 1363 A", "ResidueCount": 2, "Residues": [ "NGA 1362 A", "GL0 1363 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 1, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 7, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "8": "O4 O 9101, NGA 1362 A" }, "ChiralityMismatches": { "2": "C1 C 9106" }, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 1.252 }, { "ModelName": "GL0", "Id": "3D12_25_9346", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_BadChirality", "HasAll_BadChirality_Carbon", "HasAll_Foreign" ], "MainResidue": "GL0 1463 D", "ResidueCount": 2, "Residues": [ "NGZ 1462 D", "GL0 1463 D" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 1, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 7, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "8": "O4 O 9342, NGZ 1462 D" }, "ChiralityMismatches": { "2": "C1 C 9347" }, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 1.323 } ], "Warnings": {}, "Errors": {} }, { "ModelName": "BGC", "LongName": "beta-d-glucose", "Formula": "C{6}H{12}O{6}", "CoordinateSource": "CifModel", "ModelNames": { "1": "C2", "2": "C3", "3": "C4", "4": "C5", "5": "C6", "6": "C1", "7": "O1", "8": "O2", "9": "O3", "10": "O4", "11": "O5", "12": "O6" }, "PlanarAtoms": [], "ChiralAtoms": [ 1, 2, 3, 4, 6 ], "ChiralAtomsInfo": { "Planar": [], "Carbon": [ 1, 2, 3, 4, 6 ], "Metal": [], "NonSingleBond": [] }, "ModelBonds": { "1-2": 1, "1-6": 1, "1-8": 1, "2-3": 1, "2-9": 1, "3-4": 1, "3-10": 1, "4-5": 1, "4-11": 1, "5-12": 1, "6-7": 1, "6-11": 1 }, "Summary": { "Analyzed": 5, "HasAll": 5, "HasAll_BadChirality": 2, "HasAll_BadChirality_Carbon": 2, "HasAll_BadChirality_Metal": 0, "HasAll_BadChirality_NonSingleBond": 0, "HasAll_BadChirality_Other": 0, "HasAll_BadChirality_Planar": 0, "HasAll_Foreign": 5, "HasAll_GoodChirality": 3, "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors": 3, "HasAll_NameMismatch": 0, "HasAll_Substitutions": 0, "HasAll_WrongBonds": 0, "HasAll_ZeroRmsd": 0, "Has_AlternateLocation": 0, "Missing": 0, "Missing_Atoms": 0, "Missing_Degenerate": 0, "Missing_Rings": 0, "NotAnalyzed": 0 }, "StructureNames": [ "3D12" ], "NotAnalyzedNames": [], "Entries": [ { "ModelName": "BGC", "Id": "3D12_11_9116", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "BGC 1364 A", "ResidueCount": 2, "Residues": [ "GL0 1363 A", "BGC 1364 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O3 O 9115, GL0 1363 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 1.097 }, { "ModelName": "BGC", "Id": "3D12_13_9066", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_BadChirality", "HasAll_BadChirality_Carbon", "HasAll_Foreign" ], "MainResidue": "BGC 1366 A", "ResidueCount": 2, "Residues": [ "LXZ 1361 A", "BGC 1366 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 1, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O3 O 9086, LXZ 1361 A" }, "ChiralityMismatches": { "4": "C5 C 9069" }, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.803 }, { "ModelName": "BGC", "Id": "3D12_18_9285", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "BGC 1241 D", "ResidueCount": 2, "Residues": [ "BMA 1240 D", "BGC 1241 D" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O3 O 9281, BMA 1240 D" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.691 }, { "ModelName": "BGC", "Id": "3D12_26_9357", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "BGC 1464 D", "ResidueCount": 2, "Residues": [ "GL0 1463 D", "BGC 1464 D" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O3 O 9356, GL0 1463 D" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 1.07 }, { "ModelName": "BGC", "Id": "3D12_28_9307", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_BadChirality", "HasAll_BadChirality_Carbon", "HasAll_Foreign" ], "MainResidue": "BGC 1466 D", "ResidueCount": 2, "Residues": [ "LXB 1461 D", "BGC 1466 D" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 1, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O3 O 9327, LXB 1461 D" }, "ChiralityMismatches": { "4": "C5 C 9310" }, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.909 } ], "Warnings": {}, "Errors": {} }, { "ModelName": "GLC", "LongName": "alpha-d-glucose", "Formula": "C{6}H{12}O{6}", "CoordinateSource": "CifModel", "ModelNames": { "1": "C1", "2": "C2", "3": "C3", "4": "C4", "5": "C5", "6": "C6", "7": "O1", "8": "O2", "9": "O3", "10": "O4", "11": "O5", "12": "O6" }, "PlanarAtoms": [], "ChiralAtoms": [ 1, 2, 3, 4, 5 ], "ChiralAtomsInfo": { "Planar": [], "Carbon": [ 1, 2, 3, 4, 5 ], "Metal": [], "NonSingleBond": [] }, "ModelBonds": { "1-2": 1, "1-7": 1, "1-11": 1, "2-3": 1, "2-8": 1, "3-4": 1, "3-9": 1, "4-5": 1, "4-10": 1, "5-6": 1, "5-11": 1, "6-12": 1 }, "Summary": { "Analyzed": 3, "HasAll": 3, "HasAll_BadChirality": 3, "HasAll_BadChirality_Carbon": 3, "HasAll_BadChirality_Metal": 0, "HasAll_BadChirality_NonSingleBond": 0, "HasAll_BadChirality_Other": 0, "HasAll_BadChirality_Planar": 0, "HasAll_Foreign": 3, "HasAll_GoodChirality": 0, "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors": 0, "HasAll_NameMismatch": 0, "HasAll_Substitutions": 0, "HasAll_WrongBonds": 0, "HasAll_ZeroRmsd": 0, "Has_AlternateLocation": 0, "Missing": 0, "Missing_Atoms": 0, "Missing_Degenerate": 0, "Missing_Rings": 0, "NotAnalyzed": 0 }, "StructureNames": [ "3D12" ], "NotAnalyzedNames": [], "Entries": [ { "ModelName": "GLC", "Id": "3D12_12_9127", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_BadChirality", "HasAll_BadChirality_Carbon", "HasAll_Foreign" ], "MainResidue": "GLC 1365 A", "ResidueCount": 2, "Residues": [ "GL0 1363 A", "GLC 1365 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 5, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O6 O 9114, GL0 1363 A" }, "ChiralityMismatches": { "1": "C1 C 9127", "2": "C2 C 9128", "3": "C3 C 9129", "4": "C4 C 9130", "5": "C5 C 9131" }, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 1.296 }, { "ModelName": "GLC", "Id": "3D12_14_9138", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_BadChirality", "HasAll_BadChirality_Carbon", "HasAll_Foreign" ], "MainResidue": "GLC 1367 A", "ResidueCount": 2, "Residues": [ "LXZ 1361 A", "GLC 1367 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 5, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O6 O 9089, LXZ 1361 A" }, "ChiralityMismatches": { "1": "C1 C 9138", "2": "C2 C 9139", "3": "C3 C 9140", "4": "C4 C 9141", "5": "C5 C 9142" }, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 1.253 }, { "ModelName": "GLC", "Id": "3D12_27_9368", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_BadChirality", "HasAll_BadChirality_Carbon", "HasAll_Foreign" ], "MainResidue": "GLC 1465 D", "ResidueCount": 2, "Residues": [ "GL0 1463 D", "GLC 1465 D" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 5, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O6 O 9355, GL0 1463 D" }, "ChiralityMismatches": { "1": "C1 C 9368", "2": "C2 C 9369", "3": "C3 C 9370", "4": "C4 C 9371", "5": "C5 C 9372" }, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 1.048 } ], "Warnings": {}, "Errors": {} }, { "ModelName": "LXB", "LongName": "2-(acetylamino)-2-deoxy-beta-d-gulopyranose", "Formula": "C{8}H{15}N{1}O{6}", "CoordinateSource": "CifModel", "ModelNames": { "1": "O1", "2": "C1", "3": "C2", "4": "C3", "5": "C4", "6": "C5", "7": "C6", "8": "C7", "9": "C8", "10": "N2", "11": "O3", "12": "O4", "13": "O5", "14": "O6", "15": "O7" }, "PlanarAtoms": [], "ChiralAtoms": [ 2, 3, 4, 5, 6 ], "ChiralAtomsInfo": { "Planar": [], "Carbon": [ 2, 3, 4, 5, 6 ], "Metal": [], "NonSingleBond": [] }, "ModelBonds": { "1-2": 1, "2-13": 1, "2-3": 1, "3-4": 1, "3-10": 1, "4-5": 1, "4-11": 1, "5-6": 1, "5-12": 1, "6-7": 1, "6-13": 1, "7-14": 1, "8-10": 1, "8-15": 2, "8-9": 1 }, "Summary": { "Analyzed": 1, "HasAll": 1, "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": 1, "HasAll_GoodChirality": 1, "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors": 1, "HasAll_NameMismatch": 0, "HasAll_Substitutions": 1, "HasAll_WrongBonds": 0, "HasAll_ZeroRmsd": 1, "Has_AlternateLocation": 0, "Missing": 0, "Missing_Atoms": 0, "Missing_Degenerate": 0, "Missing_Rings": 0, "NotAnalyzed": 0 }, "StructureNames": [ "3D12" ], "NotAnalyzedNames": [], "Entries": [ { "ModelName": "LXB", "Id": "3D12_23_9318", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors", "HasAll_Substitutions", "HasAll_ZeroRmsd" ], "MainResidue": "LXB 1461 D", "ResidueCount": 2, "Residues": [ "ASN 529 D", "LXB 1461 D" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 1, "UnmatchedMotiveAtomCount": 10, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "1": "ND2 N 7279, ASN 529 D" }, "ChiralityMismatches": {}, "Substitutions": { "1": "ND2 N 7279" }, "AlternateLocationCount": 0, "ModelRmsd": 0.0 } ], "Warnings": {}, "Errors": {} }, { "ModelName": "NGZ", "LongName": "2-(acetylamino)-2-deoxy-alpha-l-glucopyranose", "Formula": "C{8}H{15}N{1}O{6}", "CoordinateSource": "CifModel", "ModelNames": { "1": "C1", "2": "C2", "3": "C3", "4": "C4", "5": "C5", "6": "C6", "7": "C7", "8": "C8", "9": "N2", "10": "O3", "11": "O4", "12": "O5", "13": "O6", "14": "O7", "15": "O1" }, "PlanarAtoms": [], "ChiralAtoms": [ 1, 2, 3, 4, 5 ], "ChiralAtomsInfo": { "Planar": [], "Carbon": [ 1, 2, 3, 4, 5 ], "Metal": [], "NonSingleBond": [] }, "ModelBonds": { "1-2": 1, "1-12": 1, "1-15": 1, "2-3": 1, "2-9": 1, "3-4": 1, "3-10": 1, "4-5": 1, "4-11": 1, "5-6": 1, "5-12": 1, "6-13": 1, "7-8": 1, "7-9": 1, "7-14": 2 }, "Summary": { "Analyzed": 1, "HasAll": 1, "HasAll_BadChirality": 1, "HasAll_BadChirality_Carbon": 1, "HasAll_BadChirality_Metal": 0, "HasAll_BadChirality_NonSingleBond": 0, "HasAll_BadChirality_Other": 0, "HasAll_BadChirality_Planar": 0, "HasAll_Foreign": 1, "HasAll_GoodChirality": 0, "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors": 0, "HasAll_NameMismatch": 0, "HasAll_Substitutions": 0, "HasAll_WrongBonds": 0, "HasAll_ZeroRmsd": 0, "Has_AlternateLocation": 0, "Missing": 0, "Missing_Atoms": 0, "Missing_Degenerate": 0, "Missing_Rings": 0, "NotAnalyzed": 0 }, "StructureNames": [ "3D12" ], "NotAnalyzedNames": [], "Entries": [ { "ModelName": "NGZ", "Id": "3D12_24_9332", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_BadChirality", "HasAll_BadChirality_Carbon", "HasAll_Foreign" ], "MainResidue": "NGZ 1462 D", "ResidueCount": 2, "Residues": [ "LXB 1461 D", "NGZ 1462 D" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 1, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 4, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "15": "O4 O 9328, LXB 1461 D" }, "ChiralityMismatches": { "1": "C1 C 9332" }, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 1.257 } ], "Warnings": {}, "Errors": {} }, { "ModelName": "GXL", "LongName": "alpha-l-galactopyranose", "Formula": "C{6}H{12}O{6}", "CoordinateSource": "CifModel", "ModelNames": { "1": "C1", "2": "C2", "3": "C3", "4": "C4", "5": "C5", "6": "C6", "7": "O1", "8": "O2", "9": "O3", "10": "O4", "11": "O5", "12": "O6" }, "PlanarAtoms": [], "ChiralAtoms": [ 1, 2, 3, 4, 5 ], "ChiralAtomsInfo": { "Planar": [], "Carbon": [ 1, 2, 3, 4, 5 ], "Metal": [], "NonSingleBond": [] }, "ModelBonds": { "1-2": 1, "1-7": 1, "1-11": 1, "2-3": 1, "2-8": 1, "3-4": 1, "3-9": 1, "4-5": 1, "4-10": 1, "5-6": 1, "5-11": 1, "6-12": 1 }, "Summary": { "Analyzed": 1, "HasAll": 1, "HasAll_BadChirality": 1, "HasAll_BadChirality_Carbon": 1, "HasAll_BadChirality_Metal": 0, "HasAll_BadChirality_NonSingleBond": 0, "HasAll_BadChirality_Other": 0, "HasAll_BadChirality_Planar": 0, "HasAll_Foreign": 1, "HasAll_GoodChirality": 0, "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors": 0, "HasAll_NameMismatch": 0, "HasAll_Substitutions": 0, "HasAll_WrongBonds": 0, "HasAll_ZeroRmsd": 0, "Has_AlternateLocation": 0, "Missing": 0, "Missing_Atoms": 0, "Missing_Degenerate": 0, "Missing_Rings": 0, "NotAnalyzed": 0 }, "StructureNames": [ "3D12" ], "NotAnalyzedNames": [], "Entries": [ { "ModelName": "GXL", "Id": "3D12_29_9379", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_BadChirality", "HasAll_BadChirality_Carbon", "HasAll_Foreign" ], "MainResidue": "GXL 1467 D", "ResidueCount": 2, "Residues": [ "LXB 1461 D", "GXL 1467 D" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 1, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O6 O 9330, LXB 1461 D" }, "ChiralityMismatches": { "4": "C4 C 9382" }, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 1.402 } ], "Warnings": {}, "Errors": {} } ] }