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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
PZP PZP '[5-hydroxy-4-(iminomethyl)-6-methyl-' non-polymer 25 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PZP
#
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
PZP O3P O OP -0.666 0.000 0.000 0.000
PZP P P P 0.000 -0.990 -0.644 0.945
PZP O1P O OP -0.666 -0.602 -2.088 1.177
PZP O2P O OP -0.666 -0.985 0.097 2.264
PZP O4P O O2 0.000 -2.465 -0.581 0.301
PZP C5A C CH2 0.000 -3.075 0.636 -0.131
PZP H5A H H 0.000 -2.460 1.096 -0.908
PZP H5AA H H 0.000 -3.160 1.320 0.716
PZP C5 C CR6 0.000 -4.446 0.343 -0.682
PZP C6 C CR16 0.000 -4.928 -0.949 -0.710
PZP H6 H H 0.000 -4.312 -1.755 -0.331
PZP N1 N NRD6 0.000 -6.127 -1.219 -1.190
PZP C4 C CR6 0.000 -5.251 1.379 -1.172
PZP C4A C C1 0.000 -4.778 2.777 -1.163
PZP H4A H H 0.000 -3.802 3.013 -0.774
PZP N4A N N 0.000 -5.535 3.719 -1.623
PZP HN4A H H 0.000 -5.237 4.631 -1.621
PZP C3 C CR6 0.000 -6.520 1.049 -1.675
PZP O3 O OH1 0.000 -7.341 2.013 -2.162
PZP HO3 H H 0.000 -7.893 2.356 -1.447
PZP C2 C CR6 0.000 -6.920 -0.280 -1.662
PZP C2A C CH3 0.000 -8.279 -0.653 -2.196
PZP H2AB H H 0.000 -8.557 0.027 -2.959
PZP H2AA H H 0.000 -8.245 -1.634 -2.593
PZP H2A H H 0.000 -8.989 -0.614 -1.412
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
PZP O3P n/a P START
PZP P O3P O4P .
PZP O1P P . .
PZP O2P P . .
PZP O4P P C5A .
PZP C5A O4P C5 .
PZP H5A C5A . .
PZP H5AA C5A . .
PZP C5 C5A C4 .
PZP C6 C5 N1 .
PZP H6 C6 . .
PZP N1 C6 . .
PZP C4 C5 C3 .
PZP C4A C4 N4A .
PZP H4A C4A . .
PZP N4A C4A HN4A .
PZP HN4A N4A . .
PZP C3 C4 C2 .
PZP O3 C3 HO3 .
PZP HO3 O3 . .
PZP C2 C3 C2A .
PZP C2A C2 H2A .
PZP H2AB C2A . .
PZP H2AA C2A . .
PZP H2A C2A . END
PZP N1 C2 . ADD
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
PZP O1P P deloc 1.510 0.020
PZP O2P P deloc 1.510 0.020
PZP P O3P deloc 1.510 0.020
PZP O4P P single 1.610 0.020
PZP N1 C2 double 1.350 0.020
PZP N1 C6 single 1.337 0.020
PZP C2 C3 single 1.487 0.020
PZP C2A C2 single 1.506 0.020
PZP O3 C3 single 1.362 0.020
PZP C3 C4 double 1.487 0.020
PZP C4 C5 single 1.487 0.020
PZP C4A C4 single 1.480 0.020
PZP C6 C5 double 1.390 0.020
PZP C5 C5A single 1.511 0.020
PZP N4A C4A double 1.260 0.020
PZP C5A O4P single 1.426 0.020
PZP HO3 O3 single 0.967 0.020
PZP H6 C6 single 1.083 0.020
PZP H2A C2A single 1.059 0.020
PZP H2AA C2A single 1.059 0.020
PZP H2AB C2A single 1.059 0.020
PZP H4A C4A single 1.077 0.020
PZP HN4A N4A single 0.954 0.020
PZP H5A C5A single 1.092 0.020
PZP H5AA C5A single 1.092 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
PZP O3P P O1P 119.900 3.000
PZP O3P P O2P 119.900 3.000
PZP O3P P O4P 108.200 3.000
PZP O1P P O2P 119.900 3.000
PZP O1P P O4P 108.200 3.000
PZP O2P P O4P 108.200 3.000
PZP P O4P C5A 120.500 3.000
PZP O4P C5A H5A 109.470 3.000
PZP O4P C5A H5AA 109.470 3.000
PZP O4P C5A C5 109.470 3.000
PZP H5A C5A H5AA 107.900 3.000
PZP H5A C5A C5 109.470 3.000
PZP H5AA C5A C5 109.470 3.000
PZP C5A C5 C6 120.000 3.000
PZP C5A C5 C4 120.000 3.000
PZP C6 C5 C4 120.000 3.000
PZP C5 C6 H6 120.000 3.000
PZP C5 C6 N1 120.000 3.000
PZP H6 C6 N1 120.000 3.000
PZP C6 N1 C2 120.000 3.000
PZP C5 C4 C4A 120.000 3.000
PZP C5 C4 C3 120.000 3.000
PZP C4A C4 C3 120.000 3.000
PZP C4 C4A H4A 120.000 3.000
PZP C4 C4A N4A 120.000 3.000
PZP H4A C4A N4A 120.000 3.000
PZP C4A N4A HN4A 120.000 3.000
PZP C4 C3 O3 120.000 3.000
PZP C4 C3 C2 120.000 3.000
PZP O3 C3 C2 120.000 3.000
PZP C3 O3 HO3 109.470 3.000
PZP C3 C2 C2A 120.000 3.000
PZP C3 C2 N1 120.000 3.000
PZP C2A C2 N1 120.000 3.000
PZP C2 C2A H2AB 109.470 3.000
PZP C2 C2A H2AA 109.470 3.000
PZP C2 C2A H2A 109.470 3.000
PZP H2AB C2A H2AA 109.470 3.000
PZP H2AB C2A H2A 109.470 3.000
PZP H2AA C2A H2A 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
PZP var_1 O3P P O4P C5A -54.993 20.000 1
PZP var_2 P O4P C5A C5 179.986 20.000 1
PZP var_3 O4P C5A C5 C4 -179.997 20.000 2
PZP CONST_1 C5A C5 C6 N1 180.000 0.000 0
PZP CONST_2 C5 C6 N1 C2 0.000 0.000 0
PZP CONST_3 C6 N1 C2 C3 0.000 0.000 0
PZP CONST_4 C5A C5 C4 C3 180.000 0.000 0
PZP var_4 C5 C4 C4A N4A 179.872 20.000 1
PZP CONST_5 C4 C4A N4A HN4A 179.988 0.000 0
PZP CONST_6 C5 C4 C3 C2 0.000 0.000 0
PZP var_5 C4 C3 O3 HO3 -89.938 20.000 1
PZP CONST_7 C4 C3 C2 C2A 180.000 0.000 0
PZP var_6 C3 C2 C2A H2A -90.021 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
PZP plan-1 N1 0.020
PZP plan-1 C2 0.020
PZP plan-1 C6 0.020
PZP plan-1 C3 0.020
PZP plan-1 C4 0.020
PZP plan-1 C5 0.020
PZP plan-1 C2A 0.020
PZP plan-1 O3 0.020
PZP plan-1 C4A 0.020
PZP plan-1 C5A 0.020
PZP plan-1 H6 0.020
PZP plan-1 H4A 0.020
PZP plan-2 C4A 0.020
PZP plan-2 C4 0.020
PZP plan-2 N4A 0.020
PZP plan-2 H4A 0.020
PZP plan-2 HN4A 0.020
# ------------------------------------------------------
|
