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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
PPR PPR 'PHOSPHONOPYRUVATE ' non-polymer 14 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PPR
#
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
PPR O1P O O 0.000 0.000 0.000 0.000
PPR P P P 0.000 -0.720 -1.021 0.794
PPR O3P O OH1 0.000 -1.460 -2.049 -0.199
PPR H3P H H 0.000 -1.978 -2.782 0.162
PPR O2P O OH1 0.000 0.329 -1.822 1.714
PPR H2P H H 0.000 1.054 -2.314 1.304
PPR C3 C CH2 0.000 -1.957 -0.203 1.854
PPR H31 H H 0.000 -1.455 0.495 2.528
PPR H32 H H 0.000 -2.487 -0.956 2.442
PPR C2 C C 0.000 -2.939 0.547 0.994
PPR O2 O O 0.000 -2.821 0.535 -0.209
PPR C1 C C 0.000 -4.057 1.305 1.624
PPR O1 O OC -0.500 -4.180 1.317 2.869
PPR "O2'" O OC -0.500 -4.873 1.929 0.910
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
PPR O1P n/a P START
PPR P O1P C3 .
PPR O3P P H3P .
PPR H3P O3P . .
PPR O2P P H2P .
PPR H2P O2P . .
PPR C3 P C2 .
PPR H31 C3 . .
PPR H32 C3 . .
PPR C2 C3 C1 .
PPR O2 C2 . .
PPR C1 C2 "O2'" .
PPR O1 C1 . .
PPR "O2'" C1 . 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
PPR O1 C1 deloc 1.250 0.020
PPR "O2'" C1 deloc 1.250 0.020
PPR C1 C2 single 1.460 0.020
PPR C2 C3 single 1.510 0.020
PPR O2 C2 double 1.220 0.020
PPR C3 P single 1.812 0.020
PPR H31 C3 single 1.092 0.020
PPR H32 C3 single 1.092 0.020
PPR P O1P double 1.480 0.020
PPR O2P P single 1.610 0.020
PPR O3P P single 1.610 0.020
PPR H2P O2P single 0.967 0.020
PPR H3P O3P single 0.967 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
PPR O1P P O3P 109.500 3.000
PPR O1P P O2P 109.500 3.000
PPR O1P P C3 109.500 3.000
PPR O3P P O2P 109.500 3.000
PPR O3P P C3 109.500 3.000
PPR O2P P C3 109.500 3.000
PPR P O3P H3P 120.000 3.000
PPR P O2P H2P 120.000 3.000
PPR P C3 H31 109.500 3.000
PPR P C3 H32 109.500 3.000
PPR P C3 C2 109.500 3.000
PPR H31 C3 H32 107.900 3.000
PPR H31 C3 C2 109.470 3.000
PPR H32 C3 C2 109.470 3.000
PPR C3 C2 O2 120.500 3.000
PPR C3 C2 C1 120.000 3.000
PPR O2 C2 C1 120.500 3.000
PPR C2 C1 O1 120.000 3.000
PPR C2 C1 "O2'" 120.000 3.000
PPR O1 C1 "O2'" 123.000 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
PPR var_1 O1P P O3P H3P 179.949 20.000 1
PPR var_2 O1P P O2P H2P -60.074 20.000 1
PPR var_3 O1P P C3 C2 60.068 20.000 1
PPR var_4 P C3 C2 C1 -179.999 20.000 3
PPR var_5 C3 C2 C1 "O2'" 179.992 20.000 1
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
PPR plan-1 C1 0.020
PPR plan-1 O1 0.020
PPR plan-1 "O2'" 0.020
PPR plan-1 C2 0.020
PPR plan-2 C2 0.020
PPR plan-2 C1 0.020
PPR plan-2 C3 0.020
PPR plan-2 O2 0.020
# ------------------------------------------------------
|
