data_MMA
#
_chem_comp.id MMA
_chem_comp.name "methyl alpha-D-mannopyranoside"
_chem_comp.type D-saccharide
_chem_comp.pdbx_type ATOMS
_chem_comp.formula "C7 H14 O6"
_chem_comp.mon_nstd_parent_comp_id MAN
_chem_comp.pdbx_synonyms "O1-METHYL-MANNOSE; methyl alpha-D-mannoside; methyl D-mannoside; methyl mannoside"
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 1999-07-08
_chem_comp.pdbx_modified_date 2020-07-17
_chem_comp.pdbx_ambiguous_flag N
_chem_comp.pdbx_release_status REL
_chem_comp.pdbx_replaced_by ?
_chem_comp.pdbx_replaces MAM
_chem_comp.formula_weight 194.182
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code MMA
_chem_comp.pdbx_model_coordinates_details ?
_chem_comp.pdbx_model_coordinates_missing_flag N
_chem_comp.pdbx_ideal_coordinates_details ?
_chem_comp.pdbx_ideal_coordinates_missing_flag N
_chem_comp.pdbx_model_coordinates_db_code 5CNA
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site RCSB
#
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1 MMA O1-METHYL-MANNOSE PDB ?
2 MMA "methyl alpha-D-mannoside" PDB ?
3 MMA "methyl D-mannoside" PDB ?
4 MMA "methyl mannoside" PDB ?
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.pdbx_backbone_atom_flag
_chem_comp_atom.pdbx_n_terminal_atom_flag
_chem_comp_atom.pdbx_c_terminal_atom_flag
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
MMA C1 C1 C 0 1 N N S N N N 27.954 130.673 -21.534 1.537 -0.276 -0.027 C1 MMA 1
MMA C2 C2 C 0 1 N N S N N N 27.176 129.426 -22.032 1.039 -0.288 -1.474 C2 MMA 2
MMA C3 C3 C 0 1 N N S N N N 26.291 128.921 -20.904 -0.237 0.550 -1.572 C3 MMA 3
MMA C4 C4 C 0 1 N N S N N N 27.192 128.585 -19.724 -1.241 0.037 -0.533 C4 MMA 4
MMA C5 C5 C 0 1 N N R N N N 27.994 129.808 -19.274 -0.572 0.024 0.842 C5 MMA 5
MMA C6 C6 C 0 1 N N N N N N 28.946 129.339 -18.168 -1.578 -0.455 1.891 C6 MMA 6
MMA C7 C7 C 0 1 N N N N N N 27.761 132.865 -20.716 2.248 1.017 1.728 C7 MMA 7
MMA O1 O1 O 0 1 N N N N N N 27.050 131.757 -21.194 1.786 1.071 0.377 O1 MMA 8
MMA O2 O2 O 0 1 N N N N N N 28.054 128.386 -22.449 0.761 -1.631 -1.874 O2 MMA 9
MMA O3 O3 O 0 1 N N N N N N 25.608 127.723 -21.315 -0.797 0.428 -2.881 O3 MMA 10
MMA O4 O4 O 0 1 N N N N N N 26.278 128.214 -18.723 -2.382 0.896 -0.503 O4 MMA 11
MMA O5 O5 O 0 1 N N N N N N 28.780 130.287 -20.391 0.551 -0.853 0.826 O5 MMA 12
MMA O6 O6 O 0 1 N N N N N N 29.919 128.483 -18.730 -0.958 -0.461 3.178 O6 MMA 13
MMA H1 H1 H 0 1 N N N N N N 28.611 131.050 -22.351 2.459 -0.852 0.043 H1 MMA 14
MMA H2 H2 H 0 1 N N N N N N 26.562 129.723 -22.914 1.804 0.135 -2.125 H2 MMA 15
MMA H3 H3 H 0 1 N N N N N N 25.538 129.697 -20.632 -0.005 1.596 -1.369 H3 MMA 16
MMA H4 H4 H 0 1 N N N N N N 27.941 127.795 -19.965 -1.553 -0.973 -0.796 H4 MMA 17
MMA H5 H5 H 0 1 N N N N N N 27.322 130.621 -18.912 -0.241 1.032 1.093 H5 MMA 18
MMA H61 H61 H 0 1 N N N N N N 29.401 130.190 -17.610 -2.437 0.214 1.904 H61 MMA 19
MMA H62 H62 H 0 1 N N N N N N 28.405 128.865 -17.315 -1.908 -1.464 1.642 H62 MMA 20
MMA H71 H71 H 0 1 N N N N N N 27.066 133.697 -20.454 2.453 2.028 2.083 H71 MMA 21
MMA H72 H72 H 0 1 N N N N N N 28.421 132.593 -19.859 1.484 0.559 2.356 H72 MMA 22
MMA H73 H73 H 0 1 N N N N N N 28.546 133.193 -21.435 3.161 0.424 1.777 H73 MMA 23
MMA HO2 HO2 H 0 1 N Y N N N N 27.577 127.622 -22.753 1.589 -2.123 -1.798 HO2 MMA 24
MMA HO3 HO3 H 0 1 N Y N N N N 25.054 127.407 -20.610 -0.134 0.762 -3.500 HO3 MMA 25
MMA HO4 HO4 H 0 1 N Y N N N N 26.840 128.004 -17.986 -2.772 0.874 -1.387 HO4 MMA 26
MMA HO6 HO6 H 0 1 N Y N N N N 30.509 128.192 -18.044 -1.624 -0.769 3.808 HO6 MMA 27
#
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
MMA C1 C2 SING N N 1
MMA C1 O1 SING N N 2
MMA C1 O5 SING N N 3
MMA C1 H1 SING N N 4
MMA C2 C3 SING N N 5
MMA C2 O2 SING N N 6
MMA C2 H2 SING N N 7
MMA C3 C4 SING N N 8
MMA C3 O3 SING N N 9
MMA C3 H3 SING N N 10
MMA C4 C5 SING N N 11
MMA C4 O4 SING N N 12
MMA C4 H4 SING N N 13
MMA C5 C6 SING N N 14
MMA C5 O5 SING N N 15
MMA C5 H5 SING N N 16
MMA C6 O6 SING N N 17
MMA C6 H61 SING N N 18
MMA C6 H62 SING N N 19
MMA C7 O1 SING N N 20
MMA C7 H71 SING N N 21
MMA C7 H72 SING N N 22
MMA C7 H73 SING N N 23
MMA O2 HO2 SING N N 24
MMA O3 HO3 SING N N 25
MMA O4 HO4 SING N N 26
MMA O6 HO6 SING N N 27
#
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
MMA SMILES ACDLabs 10.04 OC1C(O)C(O)C(OC1OC)CO
MMA SMILES_CANONICAL CACTVS 3.341 CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
MMA SMILES CACTVS 3.341 CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
MMA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
MMA SMILES "OpenEye OEToolkits" 1.5.0 COC1C(C(C(C(O1)CO)O)O)O
MMA InChI InChI 1.03 InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6+,7+/m1/s1
MMA InChIKey InChI 1.03 HOVAGTYPODGVJG-VEIUFWFVSA-N
#
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
MMA "SYSTEMATIC NAME" ACDLabs 10.04 "methyl alpha-D-mannopyranoside"
MMA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-oxane-3,4,5-triol
MMA "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DManp[1Me]a
MMA "COMMON NAME" GMML 1.0 1-methyl-a-D-mannopyranose
MMA "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 o1-methyl-mannose
#
_pdbx_chem_comp_related.comp_id MMA
_pdbx_chem_comp_related.related_comp_id MAN
_pdbx_chem_comp_related.relationship_type "Carbohydrate core"
_pdbx_chem_comp_related.details ?
#
loop_
_pdbx_chem_comp_atom_related.ordinal
_pdbx_chem_comp_atom_related.comp_id
_pdbx_chem_comp_atom_related.atom_id
_pdbx_chem_comp_atom_related.related_comp_id
_pdbx_chem_comp_atom_related.related_atom_id
_pdbx_chem_comp_atom_related.related_type
1 MMA C1 MAN C1 "Carbohydrate core"
2 MMA C2 MAN C2 "Carbohydrate core"
3 MMA C3 MAN C3 "Carbohydrate core"
4 MMA C4 MAN C4 "Carbohydrate core"
5 MMA C5 MAN C5 "Carbohydrate core"
6 MMA C6 MAN C6 "Carbohydrate core"
7 MMA O1 MAN O1 "Carbohydrate core"
8 MMA O2 MAN O2 "Carbohydrate core"
9 MMA O3 MAN O3 "Carbohydrate core"
10 MMA O4 MAN O4 "Carbohydrate core"
11 MMA O5 MAN O5 "Carbohydrate core"
12 MMA O6 MAN O6 "Carbohydrate core"
13 MMA H1 MAN H1 "Carbohydrate core"
14 MMA H2 MAN H2 "Carbohydrate core"
15 MMA H3 MAN H3 "Carbohydrate core"
16 MMA H4 MAN H4 "Carbohydrate core"
17 MMA H5 MAN H5 "Carbohydrate core"
18 MMA H61 MAN H61 "Carbohydrate core"
19 MMA H62 MAN H62 "Carbohydrate core"
20 MMA HO2 MAN HO2 "Carbohydrate core"
21 MMA HO3 MAN HO3 "Carbohydrate core"
22 MMA HO4 MAN HO4 "Carbohydrate core"
23 MMA HO6 MAN HO6 "Carbohydrate core"
#
loop_
_pdbx_chem_comp_feature.comp_id
_pdbx_chem_comp_feature.type
_pdbx_chem_comp_feature.value
_pdbx_chem_comp_feature.source
_pdbx_chem_comp_feature.support
MMA "CARBOHYDRATE ISOMER" D PDB ?
MMA "CARBOHYDRATE RING" pyranose PDB ?
MMA "CARBOHYDRATE ANOMER" alpha PDB ?
MMA "CARBOHYDRATE PRIMARY CARBONYL GROUP" aldose PDB ?
#
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
MMA 'Create component' 1999-07-08 RCSB
MMA 'Modify descriptor' 2011-06-04 RCSB
MMA 'Other modification' 2020-07-03 RCSB
MMA 'Modify parent residue' 2020-07-17 RCSB
MMA 'Modify name' 2020-07-17 RCSB
MMA 'Modify synonyms' 2020-07-17 RCSB
MMA 'Modify linking type' 2020-07-17 RCSB
MMA 'Modify leaving atom flag' 2020-07-17 RCSB
#
_pdbe_chem_comp_drugbank_details.comp_id MMA
_pdbe_chem_comp_drugbank_details.drugbank_id DB01979
_pdbe_chem_comp_drugbank_details.type 'small molecule'
_pdbe_chem_comp_drugbank_details.name 'Methyl alpha-D-mannoside'
_pdbe_chem_comp_drugbank_details.description ?
_pdbe_chem_comp_drugbank_details.cas_number 25281-48-5
_pdbe_chem_comp_drugbank_details.mechanism_of_action ?
#
loop_
_pdbe_chem_comp_synonyms.comp_id
_pdbe_chem_comp_synonyms.name
_pdbe_chem_comp_synonyms.provenance
_pdbe_chem_comp_synonyms.type
MMA O1-METHYL-MANNOSE wwPDB ?
MMA 'methyl alpha-D-mannoside' wwPDB ?
MMA 'methyl D-mannoside' wwPDB ?
MMA 'methyl mannoside' wwPDB ?
#
_pdbe_chem_comp_drugbank_classification.comp_id MMA
_pdbe_chem_comp_drugbank_classification.drugbank_id DB01979
_pdbe_chem_comp_drugbank_classification.parent 'O-glycosyl compounds'
_pdbe_chem_comp_drugbank_classification.kingdom 'Organic compounds'
_pdbe_chem_comp_drugbank_classification.class 'Organooxygen compounds'
_pdbe_chem_comp_drugbank_classification.superclass 'Organic oxygen compounds'
_pdbe_chem_comp_drugbank_classification.description
'This compound belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.'
#
_pdbe_chem_comp_drugbank_targets.comp_id MMA
_pdbe_chem_comp_drugbank_targets.drugbank_id DB01979
_pdbe_chem_comp_drugbank_targets.name 'Mannose-binding protein C'
_pdbe_chem_comp_drugbank_targets.organism Humans
_pdbe_chem_comp_drugbank_targets.uniprot_id P11226
_pdbe_chem_comp_drugbank_targets.pharmacologically_active unknown
_pdbe_chem_comp_drugbank_targets.ordinal 1
#
loop_
_software.name
_software.version
_software.description
rdkit 2023.09.6 'Core functionality.'
pdbeccdutils 0.8.6 'Wrapper to provide 2D templates and molecular fragments.'
#
loop_
_pdbe_chem_comp_atom_depiction.comp_id
_pdbe_chem_comp_atom_depiction.atom_id
_pdbe_chem_comp_atom_depiction.element
_pdbe_chem_comp_atom_depiction.model_Cartn_x
_pdbe_chem_comp_atom_depiction.model_Cartn_y
_pdbe_chem_comp_atom_depiction.pdbx_ordinal
MMA C1 C 5.104 0.750 1
MMA C2 C 5.104 -0.750 2
MMA C3 C 6.404 -1.500 3
MMA C4 C 7.702 -0.750 4
MMA C5 C 7.702 0.750 5
MMA C6 C 9.002 1.500 6
MMA C7 C 3.805 3.000 7
MMA O1 O 3.805 1.500 8
MMA O2 O 3.805 -1.500 9
MMA O3 O 6.404 -3.000 10
MMA O4 O 9.002 -1.500 11
MMA O5 O 6.404 1.500 12
MMA O6 O 9.002 3.000 13
#
loop_
_pdbe_chem_comp_bond_depiction.comp_id
_pdbe_chem_comp_bond_depiction.atom_id_1
_pdbe_chem_comp_bond_depiction.atom_id_2
_pdbe_chem_comp_bond_depiction.value_order
_pdbe_chem_comp_bond_depiction.bond_dir
_pdbe_chem_comp_bond_depiction.pdbx_ordinal
MMA C1 C2 SINGLE NONE 1
MMA C1 O1 SINGLE BEGINWEDGE 2
MMA C1 O5 SINGLE NONE 3
MMA C2 C3 SINGLE NONE 4
MMA C2 O2 SINGLE BEGINDASH 5
MMA C3 C4 SINGLE NONE 6
MMA C3 O3 SINGLE BEGINDASH 7
MMA C4 C5 SINGLE NONE 8
MMA C4 O4 SINGLE BEGINWEDGE 9
MMA C5 C6 SINGLE BEGINDASH 10
MMA C5 O5 SINGLE NONE 11
MMA C6 O6 SINGLE NONE 12
MMA C7 O1 SINGLE NONE 13
#
loop_
_pdbe_chem_comp_substructure.comp_id
_pdbe_chem_comp_substructure.substructure_name
_pdbe_chem_comp_substructure.id
_pdbe_chem_comp_substructure.substructure_type
_pdbe_chem_comp_substructure.substructure_smiles
_pdbe_chem_comp_substructure.substructure_inchis
_pdbe_chem_comp_substructure.substructure_inchikeys
MMA MurckoScaffold S1 scaffold C1CCOCC1 InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2 DHXVGJBLRPWPCS-UHFFFAOYSA-N
MMA pyranose F1 fragment OC1CCCCO1 InChI=1S/C5H10O2/c6-5-3-1-2-4-7-5/h5-6H,1-4H2 CELWCAITJAEQNL-UHFFFAOYSA-N
#
loop_
_pdbe_chem_comp_substructure_mapping.comp_id
_pdbe_chem_comp_substructure_mapping.atom_id
_pdbe_chem_comp_substructure_mapping.substructure_id
_pdbe_chem_comp_substructure_mapping.substructure_ordinal
MMA C1 S1 1
MMA C2 S1 1
MMA C3 S1 1
MMA C4 S1 1
MMA C5 S1 1
MMA O5 S1 1
MMA C4 F1 1
MMA C5 F1 1
MMA O5 F1 1
MMA C1 F1 1
MMA C2 F1 1
MMA C3 F1 1
MMA O1 F1 1
#
_pdbe_chem_comp_rdkit_properties.comp_id MMA
_pdbe_chem_comp_rdkit_properties.exactmw 194.079
_pdbe_chem_comp_rdkit_properties.amw 194.183
_pdbe_chem_comp_rdkit_properties.lipinskiHBA 6
_pdbe_chem_comp_rdkit_properties.lipinskiHBD 4
_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 7
_pdbe_chem_comp_rdkit_properties.NumHBD 4
_pdbe_chem_comp_rdkit_properties.NumHBA 6
_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 13
_pdbe_chem_comp_rdkit_properties.NumAtoms 27
_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 6
_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0
_pdbe_chem_comp_rdkit_properties.FractionCSP3 1
_pdbe_chem_comp_rdkit_properties.NumRings 1
_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0
_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 1
_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 1
_pdbe_chem_comp_rdkit_properties.NumHeterocycles 1
_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 1
_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 1
_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0
_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0
_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 5
_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0
_pdbe_chem_comp_rdkit_properties.labuteASA 95.343
_pdbe_chem_comp_rdkit_properties.tpsa 99.380
_pdbe_chem_comp_rdkit_properties.CrippenClogP -2.567
_pdbe_chem_comp_rdkit_properties.CrippenMR 40.776
_pdbe_chem_comp_rdkit_properties.chi0v 5.949
_pdbe_chem_comp_rdkit_properties.chi1v 2.883
_pdbe_chem_comp_rdkit_properties.chi2v 1.184
_pdbe_chem_comp_rdkit_properties.chi3v 1.184
_pdbe_chem_comp_rdkit_properties.chi4v 0.619
_pdbe_chem_comp_rdkit_properties.chi0n 19.949
_pdbe_chem_comp_rdkit_properties.chi1n 9.516
_pdbe_chem_comp_rdkit_properties.chi2n 1.184
_pdbe_chem_comp_rdkit_properties.chi3n 1.184
_pdbe_chem_comp_rdkit_properties.chi4n 0.619
_pdbe_chem_comp_rdkit_properties.hallKierAlpha -0.240
_pdbe_chem_comp_rdkit_properties.kappa1 2.464
_pdbe_chem_comp_rdkit_properties.kappa2 4.317
_pdbe_chem_comp_rdkit_properties.kappa3 1.984
_pdbe_chem_comp_rdkit_properties.Phi 0.818
#
loop_
_pdbe_chem_comp_external_mappings.comp_id
_pdbe_chem_comp_external_mappings.source
_pdbe_chem_comp_external_mappings.resource
_pdbe_chem_comp_external_mappings.resource_id
MMA UniChem ChEMBL CHEMBL195368
MMA UniChem DrugBank DB01979
MMA UniChem ChEBI 43943
MMA UniChem ZINC ZINC000004261920
MMA UniChem ACTor 25281-48-5
MMA UniChem 'EPA CompTox Dashboard' DTXSID10897266
MMA UniChem BRENDA 103037
MMA UniChem BRENDA 20377
MMA UniChem BRENDA 214826
MMA UniChem BRENDA 214829
MMA UniChem BRENDA 253941
MMA UniChem BRENDA 31845
MMA UniChem BRENDA 44415
MMA UniChem BRENDA 5183
MMA UniChem BRENDA 8363
MMA UniChem BRENDA 9473
MMA UniChem ChemicalBook CB9256745
MMA UniChem MedChemExpress HY-W039897
MMA UniChem 'Probes And Drugs' PD008249
MMA UniChem CCDC MEMANP
MMA UniChem BindingDb 50166886
MMA UniChem eMolecules 529026
MMA UniChem SureChEMBL SCHEMBL136446
MMA UniChem 'PubChem TPHARMA' 15195388
MMA UniChem PubChem 101798
MMA UniChem Mcule MCULE-4215248759
MMA UniChem NMRShiftDB 60068365
MMA UniChem Nikkaji J95.586H
#
loop_
_pdbe_chem_comp_rdkit_conformer.comp_id
_pdbe_chem_comp_rdkit_conformer.atom_id
_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit
_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit
_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit
_pdbe_chem_comp_rdkit_conformer.rdkit_method
_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal
MMA C1 -1.288 0.208 0.012 ETKDGv3 1
MMA C2 -1.089 -1.134 0.776 ETKDGv3 2
MMA C3 -0.018 -2.014 0.097 ETKDGv3 3
MMA C4 1.305 -1.224 -0.112 ETKDGv3 4
MMA C5 1.054 0.307 -0.140 ETKDGv3 5
MMA C6 2.184 1.035 -0.875 ETKDGv3 6
MMA C7 -2.132 2.353 0.285 ETKDGv3 7
MMA O1 -1.580 1.234 0.945 ETKDGv3 8
MMA O2 -2.312 -1.821 0.859 ETKDGv3 9
MMA O3 -0.496 -2.541 -1.119 ETKDGv3 10
MMA O4 2.246 -1.547 0.884 ETKDGv3 11
MMA O5 -0.171 0.575 -0.794 ETKDGv3 12
MMA O6 1.963 2.417 -0.826 ETKDGv3 13
MMA H1 -2.149 0.053 -0.681 ETKDGv3 14
MMA H2 -0.732 -0.901 1.807 ETKDGv3 15
MMA H3 0.185 -2.881 0.764 ETKDGv3 16
MMA H4 1.740 -1.540 -1.086 ETKDGv3 17
MMA H5 1.032 0.710 0.902 ETKDGv3 18
MMA H61 2.219 0.699 -1.936 ETKDGv3 19
MMA H62 3.157 0.797 -0.388 ETKDGv3 20
MMA H71 -2.310 3.151 1.034 ETKDGv3 21
MMA H72 -3.112 2.102 -0.177 ETKDGv3 22
MMA H73 -1.434 2.761 -0.479 ETKDGv3 23
MMA HO2 -2.202 -2.520 1.556 ETKDGv3 24
MMA HO3 -0.619 -1.790 -1.755 ETKDGv3 25
MMA HO4 1.841 -1.325 1.763 ETKDGv3 26
MMA HO6 2.719 2.834 -1.316 ETKDGv3 27
#