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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
PPK PPK '(DIPHOSPHONO)AMINOPHOSPHONIC ACID ' non-polymer 17 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PPK
#
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
PPK O4A O OP -0.666 0.000 0.000 0.000
PPK PA P P 0.000 -0.901 -0.933 -0.779
PPK O1A O OP -0.666 -0.071 -2.038 -1.396
PPK O2A O OP -0.666 -1.602 -0.160 -1.875
PPK O3A O O2 0.000 -1.996 -1.573 0.212
PPK PB P P 0.000 -2.839 -0.346 0.828
PPK O2B O O 0.000 -1.928 0.556 1.565
PPK O1B O OH1 0.000 -3.552 0.465 -0.364
PPK H1B H H 0.000 -4.182 0.017 -0.944
PPK N3B N NH1 0.000 -4.009 -0.944 1.879
PPK H3B H H 0.000 -4.178 -1.913 2.105
PPK PG P P 0.000 -4.843 0.389 2.479
PPK O3G O O 0.000 -3.902 1.281 3.191
PPK O2G O OH1 0.000 -5.524 1.189 1.260
PPK H2G H H 0.000 -6.169 0.746 0.692
PPK O1G O OH1 0.000 -5.987 -0.109 3.498
PPK H1G H H 0.000 -6.561 0.537 3.934
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
PPK O4A n/a PA START
PPK PA O4A O3A .
PPK O1A PA . .
PPK O2A PA . .
PPK O3A PA PB .
PPK PB O3A N3B .
PPK O2B PB . .
PPK O1B PB H1B .
PPK H1B O1B . .
PPK N3B PB PG .
PPK H3B N3B . .
PPK PG N3B O1G .
PPK O3G PG . .
PPK O2G PG H2G .
PPK H2G O2G . .
PPK O1G PG H1G .
PPK H1G O1G . 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
PPK O1G PG single 1.610 0.020
PPK H1G O1G single 0.967 0.020
PPK O2G PG single 1.610 0.020
PPK O3G PG double 1.480 0.020
PPK PG N3B single 1.750 0.020
PPK H2G O2G single 0.967 0.020
PPK N3B PB single 1.750 0.020
PPK H3B N3B single 1.010 0.020
PPK O1B PB single 1.610 0.020
PPK O2B PB double 1.480 0.020
PPK PB O3A single 1.610 0.020
PPK H1B O1B single 0.967 0.020
PPK O3A PA single 1.610 0.020
PPK O1A PA deloc 1.510 0.020
PPK O2A PA deloc 1.510 0.020
PPK PA O4A 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
PPK O4A PA O1A 119.900 3.000
PPK O4A PA O2A 119.900 3.000
PPK O4A PA O3A 108.200 3.000
PPK O1A PA O2A 119.900 3.000
PPK O1A PA O3A 108.200 3.000
PPK O2A PA O3A 108.200 3.000
PPK PA O3A PB 120.500 3.000
PPK O3A PB O2B 109.500 3.000
PPK O3A PB O1B 109.500 3.000
PPK O3A PB N3B 109.500 3.000
PPK O2B PB O1B 109.500 3.000
PPK O2B PB N3B 109.500 3.000
PPK O1B PB N3B 109.500 3.000
PPK PB O1B H1B 120.000 3.000
PPK PB N3B H3B 120.000 3.000
PPK PB N3B PG 120.000 3.000
PPK H3B N3B PG 120.000 3.000
PPK N3B PG O3G 109.500 3.000
PPK N3B PG O2G 109.500 3.000
PPK N3B PG O1G 109.500 3.000
PPK O3G PG O2G 109.500 3.000
PPK O3G PG O1G 109.500 3.000
PPK O2G PG O1G 109.500 3.000
PPK PG O2G H2G 120.000 3.000
PPK PG O1G H1G 120.000 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
PPK var_1 O4A PA O3A PB 60.016 20.000 1
PPK var_2 PA O3A PB N3B 179.994 20.000 1
PPK var_3 O3A PB O1B H1B 60.012 20.000 1
PPK var_4 O3A PB N3B PG 179.979 20.000 1
PPK var_5 PB N3B PG O1G 179.984 20.000 1
PPK var_6 N3B PG O2G H2G 60.002 20.000 1
PPK var_7 N3B PG O1G H1G 180.000 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
PPK plan-1 N3B 0.020
PPK plan-1 PG 0.000
PPK plan-1 PB 0.000
PPK plan-1 H3B 0.000
# ------------------------------------------------------
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