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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
PEZ PEZ '2-(PHOSPHONOOXY)BUTANOIC ACID ' non-polymer 17 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PEZ
#
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
PEZ O3P O OP -0.666 0.000 0.000 0.000
PEZ P P P 0.000 -0.679 0.687 -1.164
PEZ O1P O OP -0.666 -0.236 0.041 -2.459
PEZ O2P O OP -0.666 -0.301 2.152 -1.175
PEZ O2 O O2 0.000 -2.275 0.545 -1.012
PEZ C2 C CH1 0.000 -2.568 -0.852 -1.008
PEZ H2 H H 0.000 -1.634 -1.422 -1.108
PEZ C1 C C 0.000 -3.244 -1.221 0.287
PEZ "O2'" O OC -0.500 -3.462 -0.343 1.151
PEZ O1 O OC -0.500 -3.589 -2.405 0.499
PEZ C3 C CH2 0.000 -3.494 -1.184 -2.179
PEZ H31 H H 0.000 -4.423 -0.619 -2.079
PEZ H32 H H 0.000 -3.717 -2.253 -2.174
PEZ C4 C CH3 0.000 -2.807 -0.811 -3.495
PEZ H43 H H 0.000 -2.589 0.227 -3.501
PEZ H42 H H 0.000 -1.904 -1.359 -3.594
PEZ H41 H H 0.000 -3.446 -1.039 -4.309
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
PEZ O3P n/a P START
PEZ P O3P O2 .
PEZ O1P P . .
PEZ O2P P . .
PEZ O2 P C2 .
PEZ C2 O2 C3 .
PEZ H2 C2 . .
PEZ C1 C2 O1 .
PEZ "O2'" C1 . .
PEZ O1 C1 . .
PEZ C3 C2 C4 .
PEZ H31 C3 . .
PEZ H32 C3 . .
PEZ C4 C3 H41 .
PEZ H43 C4 . .
PEZ H42 C4 . .
PEZ H41 C4 . 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
PEZ O1 C1 deloc 1.250 0.020
PEZ "O2'" C1 deloc 1.250 0.020
PEZ C1 C2 single 1.500 0.020
PEZ C2 O2 single 1.426 0.020
PEZ C3 C2 single 1.524 0.020
PEZ H2 C2 single 1.099 0.020
PEZ O2 P single 1.610 0.020
PEZ O1P P deloc 1.510 0.020
PEZ O2P P deloc 1.510 0.020
PEZ P O3P deloc 1.510 0.020
PEZ C4 C3 single 1.513 0.020
PEZ H31 C3 single 1.092 0.020
PEZ H32 C3 single 1.092 0.020
PEZ H41 C4 single 1.059 0.020
PEZ H42 C4 single 1.059 0.020
PEZ H43 C4 single 1.059 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
PEZ O3P P O1P 119.900 3.000
PEZ O3P P O2P 119.900 3.000
PEZ O3P P O2 108.200 3.000
PEZ O1P P O2P 119.900 3.000
PEZ O1P P O2 108.200 3.000
PEZ O2P P O2 108.200 3.000
PEZ P O2 C2 120.500 3.000
PEZ O2 C2 H2 109.470 3.000
PEZ O2 C2 C1 109.470 3.000
PEZ O2 C2 C3 109.470 3.000
PEZ H2 C2 C1 108.810 3.000
PEZ H2 C2 C3 108.340 3.000
PEZ C1 C2 C3 109.470 3.000
PEZ C2 C1 "O2'" 118.500 3.000
PEZ C2 C1 O1 118.500 3.000
PEZ "O2'" C1 O1 123.000 3.000
PEZ C2 C3 H31 109.470 3.000
PEZ C2 C3 H32 109.470 3.000
PEZ C2 C3 C4 111.000 3.000
PEZ H31 C3 H32 107.900 3.000
PEZ H31 C3 C4 109.470 3.000
PEZ H32 C3 C4 109.470 3.000
PEZ C3 C4 H43 109.470 3.000
PEZ C3 C4 H42 109.470 3.000
PEZ C3 C4 H41 109.470 3.000
PEZ H43 C4 H42 109.470 3.000
PEZ H43 C4 H41 109.470 3.000
PEZ H42 C4 H41 109.470 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
PEZ var_1 O3P P O2 C2 -60.063 20.000 1
PEZ var_2 P O2 C2 C3 -119.898 20.000 1
PEZ var_3 O2 C2 C1 O1 -179.975 20.000 3
PEZ var_4 O2 C2 C3 C4 59.951 20.000 3
PEZ var_5 C2 C3 C4 H41 -179.983 20.000 3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
PEZ chir_01 C2 C1 O2 C3 positiv
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
PEZ plan-1 C1 0.020
PEZ plan-1 O1 0.000
PEZ plan-1 "O2'" 0.000
PEZ plan-1 C2 0.000
# ------------------------------------------------------
|
