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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
3PO 3PO 'TRIPHOSPHATE ' non-polymer 13 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3PO
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
3PO "O5'" O OP -0.666 0.000 0.000 0.000
3PO PA P P 0.000 -0.248 -0.519 1.399
3PO O1A O OP -0.666 -0.209 0.632 2.380
3PO O2A O OP -0.666 0.822 -1.526 1.761
3PO O3A O O2 0.000 -1.693 -1.227 1.461
3PO PB P P 0.000 -2.778 -0.105 1.067
3PO O1B O OP -0.500 -2.700 1.017 2.034
3PO O2B O OP -0.500 -2.496 0.398 -0.299
3PO O3B O O2 0.000 -4.253 -0.747 1.109
3PO PG P P 0.000 -5.282 0.424 0.708
3PO O1G O OP -0.666 -5.163 1.560 1.700
3PO O2G O OP -0.666 -6.695 -0.117 0.728
3PO O3G O OP -0.666 -4.955 0.929 -0.681
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
3PO "O5'" n/a PA START
3PO PA "O5'" O3A .
3PO O1A PA . .
3PO O2A PA . .
3PO O3A PA PB .
3PO PB O3A O3B .
3PO O1B PB . .
3PO O2B PB . .
3PO O3B PB PG .
3PO PG O3B O3G .
3PO O1G PG . .
3PO O2G PG . .
3PO O3G PG . END
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
3PO O1G PG deloc 1.510 0.020
3PO O2G PG deloc 1.510 0.020
3PO O3G PG deloc 1.510 0.020
3PO PG O3B single 1.610 0.020
3PO O1B PB deloc 1.510 0.020
3PO O2B PB deloc 1.510 0.020
3PO O3B PB single 1.610 0.020
3PO PB O3A single 1.610 0.020
3PO O1A PA deloc 1.510 0.020
3PO O2A PA deloc 1.510 0.020
3PO O3A PA single 1.610 0.020
3PO PA "O5'" deloc 1.510 0.020
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
3PO "O5'" PA O1A 119.900 3.000
3PO "O5'" PA O2A 119.900 3.000
3PO "O5'" PA O3A 108.200 3.000
3PO O1A PA O2A 119.900 3.000
3PO O1A PA O3A 108.200 3.000
3PO O2A PA O3A 108.200 3.000
3PO PA O3A PB 120.500 3.000
3PO O3A PB O1B 108.200 3.000
3PO O3A PB O2B 108.200 3.000
3PO O3A PB O3B 102.600 3.000
3PO O1B PB O2B 119.900 3.000
3PO O1B PB O3B 108.200 3.000
3PO O2B PB O3B 108.200 3.000
3PO PB O3B PG 120.500 3.000
3PO O3B PG O1G 108.200 3.000
3PO O3B PG O2G 108.200 3.000
3PO O3B PG O3G 108.200 3.000
3PO O1G PG O2G 119.900 3.000
3PO O1G PG O3G 119.900 3.000
3PO O2G PG O3G 119.900 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
3PO var_1 "O5'" PA O3A PB -59.988 20.000 1
3PO var_2 PA O3A PB O3B -179.986 20.000 1
3PO var_3 O3A PB O3B PG 179.986 20.000 1
3PO var_4 PB O3B PG O3G 59.988 20.000 1
# ------------------------------------------------------
|
