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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
PEP PEP 'PHOSPHOENOLPYRUVATE ' non-polymer 12 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PEP
#
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
PEP O3P O OP -0.666 0.000 0.000 0.000
PEP P P P 0.000 -0.733 -0.380 1.268
PEP O1P O OP -0.666 -0.969 0.859 2.104
PEP O2P O OP -0.666 0.100 -1.368 2.055
PEP O2 O O2 0.000 -2.147 -1.049 0.891
PEP C2 C C 0.000 -2.888 -0.086 0.283
PEP C3 C C2 0.000 -2.773 0.115 -1.030
PEP H32 H H 0.000 -3.296 0.933 -1.503
PEP H31 H H 0.000 -2.157 -0.538 -1.629
PEP C1 C C 0.000 -3.819 0.737 1.075
PEP O1 O OC -0.500 -3.927 0.548 2.307
PEP "O2'" O OC -0.500 -4.503 1.623 0.516
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
PEP O3P n/a P START
PEP P O3P O2 .
PEP O1P P . .
PEP O2P P . .
PEP O2 P C2 .
PEP C2 O2 C1 .
PEP C3 C2 H31 .
PEP H32 C3 . .
PEP H31 C3 . .
PEP C1 C2 "O2'" .
PEP O1 C1 . .
PEP "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
PEP O1 C1 deloc 1.250 0.020
PEP "O2'" C1 deloc 1.250 0.020
PEP C1 C2 single 1.460 0.020
PEP C3 C2 double 1.320 0.020
PEP C2 O2 single 1.454 0.020
PEP H31 C3 single 1.077 0.020
PEP H32 C3 single 1.077 0.020
PEP O2 P single 1.610 0.020
PEP O1P P deloc 1.510 0.020
PEP O2P P deloc 1.510 0.020
PEP P O3P 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
PEP O3P P O1P 119.900 3.000
PEP O3P P O2P 119.900 3.000
PEP O3P P O2 108.200 3.000
PEP O1P P O2P 119.900 3.000
PEP O1P P O2 108.200 3.000
PEP O2P P O2 108.200 3.000
PEP P O2 C2 120.000 3.000
PEP O2 C2 C3 120.000 3.000
PEP O2 C2 C1 120.000 3.000
PEP C3 C2 C1 120.000 3.000
PEP C2 C3 H32 120.000 3.000
PEP C2 C3 H31 120.000 3.000
PEP H32 C3 H31 120.000 3.000
PEP C2 C1 O1 120.000 3.000
PEP C2 C1 "O2'" 120.000 3.000
PEP 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
PEP var_1 O3P P O2 C2 -64.704 20.000 1
PEP var_2 P O2 C2 C1 -93.650 20.000 1
PEP CONST_1 O2 C2 C3 H31 5.202 0.000 0
PEP var_3 O2 C2 C1 "O2'" -179.962 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
PEP plan-1 C1 0.020
PEP plan-1 O1 0.020
PEP plan-1 "O2'" 0.020
PEP plan-1 C2 0.020
PEP plan-2 C2 0.020
PEP plan-2 C1 0.020
PEP plan-2 C3 0.020
PEP plan-2 O2 0.020
PEP plan-2 H31 0.020
PEP plan-2 H32 0.020
# ------------------------------------------------------
|
