NMR-STAR dictionary: detail of ChemCompAtom table

NMR-STAR dictionary: database table: ChemCompAtom

Detailed description of the fields

_Chem_comp_atom.Atom_ID (AtomID)

NMR-STAR tag name	_Chem_comp_atom.Atom_ID
Description	NMR-STAR name: _Chem_comp_atom.Atom_ID The value of _chem_comp_atom.atom_id must uniquely identify each atom in each monomer in the CHEM_COMP_ATOM list.
Database field name	AtomID
SQL Database type	CHAR(12)
Part of primary Key	yes
Foreign Key on table, column	,
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	yes
Prompt	Atom ID
Examples	?
Help text

_Chem_comp_atom.BMRB_code (BMRBCode)

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NMR-STAR tag name	_Chem_comp_atom.BMRB_code
Description	NMR-STAR name: _Chem_comp_atom.BMRB_code A code assigned to the atom by BMRB that is unique within the chemical compound.
Database field name	BMRBCode
SQL Database type	CHAR(12)
Part of primary Key	no
Foreign Key on table, column	,
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	yes
Prompt	BMRB code
Examples	?
Help text

_Chem_comp_atom.PDB_atom_ID (PDBAtomID)

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NMR-STAR tag name	_Chem_comp_atom.PDB_atom_ID
Description	NMR-STAR name: _Chem_comp_atom.PDB_atom_ID Name given to the atom by the PDB.
Database field name	PDBAtomID
SQL Database type	CHAR(12)
Part of primary Key	no
Foreign Key on table, column	,
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	no
Prompt	PDB name
Examples	?
Help text

_Chem_comp_atom.Alt_atom_ID (AltAtomID)

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NMR-STAR tag name	_Chem_comp_atom.Alt_atom_ID
Description	NMR-STAR name: _Chem_comp_atom.Alt_atom_ID An alternative identifier for the atom. This data item would be used in cases where alternative nomenclatures exist for labelling atoms in a group.
Database field name	AltAtomID
SQL Database type	CHAR(12)
Part of primary Key	no
Foreign Key on table, column	,
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	no
Prompt	Alt atom ID
Examples	?
Help text

_Chem_comp_atom.Auth_atom_ID (AuthAtomID)

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NMR-STAR tag name	_Chem_comp_atom.Auth_atom_ID
Description	NMR-STAR name: _Chem_comp_atom.Auth_atom_ID An alternative identifier for Atom_id that may be provided by an author in order to match that used in the publication that describes the experimental data.
Database field name	AuthAtomID
SQL Database type	VARCHAR(15)
Part of primary Key	no
Foreign Key on table, column	,
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	no
Prompt	Auth atom ID
Examples	HB1
Help text

_Chem_comp_atom.Type_symbol (TypeSymbol)

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NMR-STAR tag name	_Chem_comp_atom.Type_symbol
Description	NMR-STAR name: _Chem_comp_atom.Type_symbol The IUPAC symbol used for the atom (H; C; P; O; S).
Database field name	TypeSymbol
SQL Database type	VARCHAR(15)
Part of primary Key	no
Foreign Key on table, column	,
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	yes
Prompt	Atom type
Examples	?
Help text

_Chem_comp_atom.Isotope_number (IsotopeNumber)

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NMR-STAR tag name	_Chem_comp_atom.Isotope_number
Description	NMR-STAR name: _Chem_comp_atom.Isotope_number Isotope number for the atom.
Database field name	IsotopeNumber
SQL Database type	INTEGER
Part of primary Key	no
Foreign Key on table, column	,
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	no
Prompt	Isotope number
Examples	?
Help text

_Chem_comp_atom.Chirality (Chirality)

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NMR-STAR tag name	_Chem_comp_atom.Chirality
Description	NMR-STAR name: _Chem_comp_atom.Chirality The chiral or prochiral characteristic of the atom.
Database field name	Chirality
SQL Database type	VARCHAR(15)
Part of primary Key	no
Foreign Key on table, column	,
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	no
Enumerations	[click for a list of enumerations] This is a closed enumeration. The list of values are the only ones allowed.
Prompt	Chirality of the atom
Examples	R;S;E;Z;pro-R;pro-S
Help text

_Chem_comp_atom.Stereo_config (StereoConfig)

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NMR-STAR tag name	_Chem_comp_atom.Stereo_config
Description	NMR-STAR name: _Chem_comp_atom.Stereo_config The chiral configuration of the atom that is a chiral center.
Database field name	StereoConfig
SQL Database type	VARCHAR(15)
Part of primary Key	no
Foreign Key on table, column	,
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	no
Enumerations	[click for a list of enumerations] This is a closed enumeration. The list of values are the only ones allowed.
Prompt	Chirality of the atom
Examples	E;Z;N
Help text

_Chem_comp_atom.Charge (Charge)

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NMR-STAR tag name	_Chem_comp_atom.Charge
Description	NMR-STAR name: _Chem_comp_atom.Charge The net integer charge assigned to this atom. This is the formal charge assignment normally found in chemical diagrams.
Database field name	Charge
SQL Database type	VARCHAR(15)
Part of primary Key	no
Foreign Key on table, column	,
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	no
Prompt	Charge on the atom
Examples	?
Help text

_Chem_comp_atom.Partial_charge (PartialCharge)

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NMR-STAR tag name	_Chem_comp_atom.Partial_charge
Description	NMR-STAR name: _Chem_comp_atom.Partial_charge The partial charge assigned to this atom.
Database field name	PartialCharge
SQL Database type	FLOAT
Part of primary Key	no
Foreign Key on table, column	,
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	no
Prompt	Partial charge on the atom
Examples	?
Help text

_Chem_comp_atom.Oxidation_number (OxidationNumber)

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NMR-STAR tag name	_Chem_comp_atom.Oxidation_number
Description	NMR-STAR name: _Chem_comp_atom.Oxidation_number The oxidation number for the atom.
Database field name	OxidationNumber
SQL Database type	VARCHAR(15)
Part of primary Key	no
Foreign Key on table, column	,
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	no
Prompt	Oxidation number
Examples	?
Help text

_Chem_comp_atom.Unpaired_electron_number (UnpairedElectronNumber)

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NMR-STAR tag name	_Chem_comp_atom.Unpaired_electron_number
Description	NMR-STAR name: _Chem_comp_atom.Unpaired_electron_number The number of unpaired electrons on the atom.
Database field name	UnpairedElectronNumber
SQL Database type	INTEGER
Part of primary Key	no
Foreign Key on table, column	,
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	no
Prompt	Unpaired electrons
Examples	?
Help text

_Chem_comp_atom.Align (Align)

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NMR-STAR tag name	_Chem_comp_atom.Align
Description	NMR-STAR name: _Chem_comp_atom.Align ?
Database field name	Align
SQL Database type	INTEGER
Part of primary Key	no
Foreign Key on table, column	,
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	no
Prompt	Align
Examples	?
Help text

_Chem_comp_atom.Aromatic_flag (AromaticFlag)

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NMR-STAR tag name	_Chem_comp_atom.Aromatic_flag
Description	NMR-STAR name: _Chem_comp_atom.Aromatic_flag A flag indicating an aromatic atom.
Database field name	AromaticFlag
SQL Database type	VARCHAR(3)
Part of primary Key	no
Foreign Key on table, column	,
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	no
Enumerations	[click for a list of enumerations] This is a closed enumeration. The list of values are the only ones allowed.
Prompt	Aromatic flag
Examples	Y
Help text

_Chem_comp_atom.Leaving_atom_flag (LeavingAtomFlag)

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NMR-STAR tag name	_Chem_comp_atom.Leaving_atom_flag
Description	NMR-STAR name: _Chem_comp_atom.Leaving_atom_flag A flag indicating a leaving atom.
Database field name	LeavingAtomFlag
SQL Database type	VARCHAR(3)
Part of primary Key	no
Foreign Key on table, column	,
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	no
Enumerations	[click for a list of enumerations] This is a closed enumeration. The list of values are the only ones allowed.
Prompt	Leaving atom flag
Examples	?
Help text

_Chem_comp_atom.Substruct_code (SubstructCode)

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NMR-STAR tag name	_Chem_comp_atom.Substruct_code
Description	NMR-STAR name: _Chem_comp_atom.Substruct_code This data item assigns the atom to a substructure of the component, if appropriate.
Database field name	SubstructCode
SQL Database type	VARCHAR(15)
Part of primary Key	no
Foreign Key on table, column	,
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	no
Enumerations	[click for a list of enumerations] This is a closed enumeration. The list of values are the only ones allowed.
Prompt	Substruct code
Examples	?
Help text

_Chem_comp_atom.Ionizable (Ionizable)

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NMR-STAR tag name	_Chem_comp_atom.Ionizable
Description	NMR-STAR name: _Chem_comp_atom.Ionizable A code indicating the potential for the atom to be in an ionized state.
Database field name	Ionizable
SQL Database type	VARCHAR(3)
Part of primary Key	no
Foreign Key on table, column	,
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	no
Enumerations	[click for a list of enumerations] This is a closed enumeration. The list of values are the only ones allowed.
Prompt	Ionizable
Examples	?
Help text

_Chem_comp_atom.Drawing_2D_coord_x (Drawing2DCoordX)

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NMR-STAR tag name	_Chem_comp_atom.Drawing_2D_coord_x
Description	NMR-STAR name: _Chem_comp_atom.Drawing_2D_coord_x ?
Database field name	Drawing2DCoordX
SQL Database type	FLOAT
Part of primary Key	no
Foreign Key on table, column	,
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	no
Prompt	Drawing 2D coord x
Examples	?
Help text

_Chem_comp_atom.Drawing_2D_coord_y (Drawing2DCoordY)

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NMR-STAR tag name	_Chem_comp_atom.Drawing_2D_coord_y
Description	NMR-STAR name: _Chem_comp_atom.Drawing_2D_coord_y ?
Database field name	Drawing2DCoordY
SQL Database type	FLOAT
Part of primary Key	no
Foreign Key on table, column	,
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	no
Prompt	Drawing 2D coord y
Examples	?
Help text

_Chem_comp_atom.Model_Cartn_x (ModelCartnX)

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NMR-STAR tag name	_Chem_comp_atom.Model_Cartn_x
Description	NMR-STAR name: _Chem_comp_atom.Model_Cartn_x ?
Database field name	ModelCartnX
SQL Database type	FLOAT
Part of primary Key	no
Foreign Key on table, column	,
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	no
Prompt	Model Cartn x
Examples	?
Help text

_Chem_comp_atom.Model_Cartn_x_esd (ModelCartnXEsd)

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NMR-STAR tag name	_Chem_comp_atom.Model_Cartn_x_esd
Description	NMR-STAR name: _Chem_comp_atom.Model_Cartn_x_esd ?
Database field name	ModelCartnXEsd
SQL Database type	FLOAT
Part of primary Key	no
Foreign Key on table, column	,
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	no
Prompt	Model Cartn x esd
Examples	?
Help text

_Chem_comp_atom.Model_Cartn_y (ModelCartnY)

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NMR-STAR tag name	_Chem_comp_atom.Model_Cartn_y
Description	NMR-STAR name: _Chem_comp_atom.Model_Cartn_y ?
Database field name	ModelCartnY
SQL Database type	FLOAT
Part of primary Key	no
Foreign Key on table, column	,
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	no
Prompt	Model Cartn y
Examples	?
Help text

_Chem_comp_atom.Model_Cartn_y_esd (ModelCartnYEsd)

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NMR-STAR tag name	_Chem_comp_atom.Model_Cartn_y_esd
Description	NMR-STAR name: _Chem_comp_atom.Model_Cartn_y_esd ?
Database field name	ModelCartnYEsd
SQL Database type	FLOAT
Part of primary Key	no
Foreign Key on table, column	,
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	no
Prompt	Model Cartn y esd
Examples	?
Help text

_Chem_comp_atom.Model_Cartn_z (ModelCartnZ)

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NMR-STAR tag name	_Chem_comp_atom.Model_Cartn_z
Description	NMR-STAR name: _Chem_comp_atom.Model_Cartn_z ?
Database field name	ModelCartnZ
SQL Database type	FLOAT
Part of primary Key	no
Foreign Key on table, column	,
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	no
Prompt	Model Cartn z
Examples	?
Help text

_Chem_comp_atom.Model_Cartn_z_esd (ModelCartnZEsd)

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NMR-STAR tag name	_Chem_comp_atom.Model_Cartn_z_esd
Description	NMR-STAR name: _Chem_comp_atom.Model_Cartn_z_esd ?
Database field name	ModelCartnZEsd
SQL Database type	FLOAT
Part of primary Key	no
Foreign Key on table, column	,
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	no
Prompt	Model Cartn z esd
Examples	?
Help text

_Chem_comp_atom.Model_Cartn_x_ideal (ModelCartnXIdeal)

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NMR-STAR tag name	_Chem_comp_atom.Model_Cartn_x_ideal
Description	NMR-STAR name: _Chem_comp_atom.Model_Cartn_x_ideal ?
Database field name	ModelCartnXIdeal
SQL Database type	FLOAT
Part of primary Key	no
Foreign Key on table, column	,
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	no
Prompt	Model Cartn x ideal
Examples	?
Help text

_Chem_comp_atom.Model_Cartn_y_ideal (ModelCartnYIdeal)

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NMR-STAR tag name	_Chem_comp_atom.Model_Cartn_y_ideal
Description	NMR-STAR name: _Chem_comp_atom.Model_Cartn_y_ideal ?
Database field name	ModelCartnYIdeal
SQL Database type	FLOAT
Part of primary Key	no
Foreign Key on table, column	,
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	no
Prompt	Model Cartn y ideal
Examples	?
Help text

_Chem_comp_atom.Model_Cartn_z_ideal (ModelCartnZIdeal)

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NMR-STAR tag name	_Chem_comp_atom.Model_Cartn_z_ideal
Description	NMR-STAR name: _Chem_comp_atom.Model_Cartn_z_ideal ?
Database field name	ModelCartnZIdeal
SQL Database type	FLOAT
Part of primary Key	no
Foreign Key on table, column	,
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	no
Prompt	Model Cartn z ideal
Examples	?
Help text

_Chem_comp_atom.PDBX_ordinal (PDBXOrdinal)

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NMR-STAR tag name	_Chem_comp_atom.PDBX_ordinal
Description	NMR-STAR name: _Chem_comp_atom.PDBX_ordinal ?
Database field name	PDBXOrdinal
SQL Database type	INTEGER
Part of primary Key	no
Foreign Key on table, column	,
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	no
Prompt	PDBX ordinal
Examples	?
Help text

_Chem_comp_atom.Details (Details)

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NMR-STAR tag name	_Chem_comp_atom.Details
Description	NMR-STAR name: _Chem_comp_atom.Details Text providing additional information about the atom.
Database field name	Details
SQL Database type	TEXT
Part of primary Key	no
Foreign Key on table, column	,
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	no
Prompt	Details
Examples	?
Help text

_Chem_comp_atom.Sf_ID (SfID)

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NMR-STAR tag name	_Chem_comp_atom.Sf_ID
Description	NMR-STAR name: _Chem_comp_atom.Sf_ID Pointer to '_Chem_comp.Sf_ID'
Database field name	SfID
SQL Database type	INTEGER
Part of primary Key	no
Foreign Key on table, column	Chem_comp, Sf_ID
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	yes This field's data is for internal use only and should be hidden in public versiond of the data.
Nulls allowed in database?	yes
Prompt	Sf ID
Examples	?
Help text

_Chem_comp_atom.Entry_ID (EntryID)

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NMR-STAR tag name	_Chem_comp_atom.Entry_ID
Description	NMR-STAR name: _Chem_comp_atom.Entry_ID Pointer to '_Entry.ID'
Database field name	EntryID
SQL Database type	CHAR(12)
Part of primary Key	yes
Foreign Key on table, column	Entry, ID
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	yes
Prompt	Entry ID
Examples	?
Help text

_Chem_comp_atom.Comp_ID (CompID)

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NMR-STAR tag name	_Chem_comp_atom.Comp_ID
Description	NMR-STAR name: _Chem_comp_atom.Comp_ID Pointer to '_Chem_comp.ID'
Database field name	CompID
SQL Database type	CHAR(12)
Part of primary Key	yes
Foreign Key on table, column	Chem_comp, ID
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	yes
Prompt	Component ID
Examples	?
Help text