#NDB Fri Oct 11 14:00:34 1996

# Standard geometries for phosphate group
data_PO4
_chem_comp.type    phosphate
_chem_comp.id	   PO4
_chem_comp.parent  PO4
_chem_comp.name    PO4
#
################
# NDB_DBSEARCH #
################
_ndb_dbsearch.id             PO4_1
_ndb_dbsearch.sample_size    15
_ndb_dbsearch.time           .
_ndb_dbsearch.db             ndb
_ndb_dbsearch.dbversion      .
_ndb_dbsearch.dbreleasedate  .
#
#########
# ATOMS #
#########
# The hydrogen atoms are added so that only the deoxy sugar is picked up;
# ndbdict_csd must be run with the switch to flush explicit hydrogens.
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.substruct_code
_chem_comp_atom.charge
_chem_comp_atom.model_cartn_x
_chem_comp_atom.model_cartn_y
_chem_comp_atom.model_cartn_z

PO4  P  P  phosphate       0        0.224  -4.365   2.383   
PO4  O1P  O  phosphate     0         1.336  -3.982   3.290  
PO4  O2P  O  phosphate    -1         0.278  -5.664   1.666  
PO4  O  O  phosphate      -1         0.042  -3.205   1.307  
PO4 O3*  O  phosphate   -1         0.272  -1.450  -2.624  
#
#########
# BONDS #
#########
#
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.value_dist
_chem_comp_bond.value_dist_esd
PO4  P O3* sing  1.485 0.017
PO4  P O1P doub	 1.485 0.017
PO4  P O2P sing  1.485 0.017
PO4  P O   sing  1.485 0.017
#
######################
# NDB_CHEM_COMP_BOND #
######################
loop_
_ndb_chem_comp_bond.comp_id
_ndb_chem_comp_bond.atom_id_1
_ndb_chem_comp_bond.atom_id_2
_ndb_chem_comp_bond.csd_bond_order
_ndb_chem_comp_bond.dbsearch_id
PO4  P O3* '1' PO4_1
PO4  P O1P '1' PO4_1
PO4  P O2P '1' PO4_1
PO4  P O   '1' PO4_1
#
###################
# CHEM_COMP_ANGLE #
###################    
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
PO4 O1P P O2P 119.6 1.5
PO4 O1P P O   108.3 3.2
PO4 O2P P O   107.3 3.2
#
###################
# NDB_CHEM_COMP_ANGLE #
###################    
loop_
_ndb_chem_comp_angle.comp_id
_ndb_chem_comp_angle.atom_id_1
_ndb_chem_comp_angle.atom_id_2
_ndb_chem_comp_angle.atom_id_3
_ndb_chem_comp_angle.dbsearch_id
PO4 O1P P O2P PO4_1
PO4 O1P P O   PO4_1
PO4 O2P P O   PO4_1
###############
# NDB_REFCODE #
##############
loop_
_ndb_dbitem.id
_ndb_dbitem.dbsearch_id  
_ndb_dbitem.molecule_id  
_ndb_dbitem.r_factor  
_ndb_dbitem.sigma  
_ndb_dbitem.compound  
_ndb_dbitem.citation  
. PO4_1 . . . . .
. PO4_1 . . . . .
. PO4_1 . . . . .
. PO4_1 . . . . .
. PO4_1 . . . . .
. PO4_1 . . . . .
. PO4_1 . . . . .
. PO4_1 . . . . .
. PO4_1 . . . . .
. PO4_1 . . . . .
. PO4_1 . . . . .
. PO4_1 . . . . .
. PO4_1 . . . . .
. PO4_1 . . . . .
. PO4_1 . . . . .