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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
3PB 3PB '(3R)-3-(phosphonooxy)butanoic acid ' non-polymer 17 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3PB
#
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
3PB O3P O OP -0.666 0.000 0.000 0.000
3PB P P P 0.000 -1.472 0.078 0.342
3PB O4P O OP -0.666 -1.850 1.516 0.617
3PB O2P O OP -0.666 -1.750 -0.762 1.569
3PB O1P O O2 0.000 -2.339 -0.477 -0.896
3PB C3 C CH1 0.000 -3.757 -0.648 -0.839
3PB H3 H H 0.000 -4.152 -0.139 0.052
3PB C4 C CH3 0.000 -4.089 -2.140 -0.761
3PB H4B H H 0.000 -3.647 -2.556 0.107
3PB H4A H H 0.000 -5.140 -2.268 -0.718
3PB H4 H H 0.000 -3.710 -2.632 -1.619
3PB C2 C CH2 0.000 -4.394 -0.048 -2.093
3PB H2 H H 0.000 -5.463 -0.270 -2.100
3PB H2A H H 0.000 -3.928 -0.482 -2.980
3PB C1 C C 0.000 -4.189 1.446 -2.096
3PB O2 O OC -0.500 -3.682 2.009 -1.100
3PB O1 O OC -0.500 -4.521 2.121 -3.095
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
3PB O3P n/a P START
3PB P O3P O1P .
3PB O4P P . .
3PB O2P P . .
3PB O1P P C3 .
3PB C3 O1P C2 .
3PB H3 C3 . .
3PB C4 C3 H4 .
3PB H4B C4 . .
3PB H4A C4 . .
3PB H4 C4 . .
3PB C2 C3 C1 .
3PB H2 C2 . .
3PB H2A C2 . .
3PB C1 C2 O1 .
3PB O2 C1 . .
3PB O1 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
3PB O2 C1 deloc 1.250 0.020
3PB C1 C2 single 1.510 0.020
3PB O1 C1 deloc 1.250 0.020
3PB C2 C3 single 1.524 0.020
3PB H2 C2 single 1.092 0.020
3PB H2A C2 single 1.092 0.020
3PB C3 O1P single 1.426 0.020
3PB C4 C3 single 1.524 0.020
3PB H3 C3 single 1.099 0.020
3PB H4 C4 single 1.059 0.020
3PB H4A C4 single 1.059 0.020
3PB H4B C4 single 1.059 0.020
3PB O1P P single 1.610 0.020
3PB O2P P deloc 1.510 0.020
3PB P O3P deloc 1.510 0.020
3PB O4P P 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
3PB O3P P O4P 119.900 3.000
3PB O3P P O2P 119.900 3.000
3PB O3P P O1P 108.200 3.000
3PB O4P P O2P 119.900 3.000
3PB O4P P O1P 108.200 3.000
3PB O2P P O1P 108.200 3.000
3PB P O1P C3 120.500 3.000
3PB O1P C3 H3 109.470 3.000
3PB O1P C3 C4 109.470 3.000
3PB O1P C3 C2 109.470 3.000
3PB H3 C3 C4 108.340 3.000
3PB H3 C3 C2 108.340 3.000
3PB C4 C3 C2 111.000 3.000
3PB C3 C4 H4B 109.470 3.000
3PB C3 C4 H4A 109.470 3.000
3PB C3 C4 H4 109.470 3.000
3PB H4B C4 H4A 109.470 3.000
3PB H4B C4 H4 109.470 3.000
3PB H4A C4 H4 109.470 3.000
3PB C3 C2 H2 109.470 3.000
3PB C3 C2 H2A 109.470 3.000
3PB C3 C2 C1 109.470 3.000
3PB H2 C2 H2A 107.900 3.000
3PB H2 C2 C1 109.470 3.000
3PB H2A C2 C1 109.470 3.000
3PB C2 C1 O2 118.500 3.000
3PB C2 C1 O1 118.500 3.000
3PB O2 C1 O1 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
3PB var_1 O3P P O1P C3 174.190 20.000 1
3PB var_2 P O1P C3 C2 132.857 20.000 1
3PB var_3 O1P C3 C4 H4 -60.078 20.000 3
3PB var_4 O1P C3 C2 C1 -65.785 20.000 3
3PB var_5 C3 C2 C1 O1 173.271 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
3PB chir_01 C3 C2 C4 O1P negativ
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
3PB plan-1 C1 0.020
3PB plan-1 O2 0.000
3PB plan-1 O1 0.000
3PB plan-1 C2 0.000
# ------------------------------------------------------
|
