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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
PLR PLR '(5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)' non-polymer 25 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PLR
#
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
PLR O3P O OP -0.666 0.000 0.000 0.000
PLR P P P 0.000 -0.568 1.090 0.882
PLR O1P O OP -0.666 -0.835 2.325 0.049
PLR O2P O OP -0.666 0.426 1.423 1.973
PLR O4P O O2 0.000 -1.943 0.582 1.545
PLR C5A C CH2 0.000 -2.835 0.284 0.470
PLR H5A1 H H 0.000 -2.398 -0.493 -0.161
PLR H5A2 H H 0.000 -3.000 1.185 -0.125
PLR C5 C CR6 0.000 -4.149 -0.200 1.027
PLR C6 C CR16 0.000 -4.337 -0.295 2.392
PLR H6 H H 0.000 -3.533 -0.020 3.063
PLR N1 N NRD6 0.000 -5.484 -0.717 2.889
PLR C4 C CR6 0.000 -5.183 -0.553 0.175
PLR C4A C CH3 0.000 -5.017 -0.462 -1.321
PLR H4A3 H H 0.000 -5.955 -0.260 -1.768
PLR H4A2 H H 0.000 -4.339 0.317 -1.554
PLR H4A1 H H 0.000 -4.640 -1.380 -1.691
PLR C3 C CR6 0.000 -6.377 -1.000 0.733
PLR O3 O OH1 0.000 -7.418 -1.359 -0.062
PLR HO3 H H 0.000 -7.353 -2.300 -0.272
PLR C2 C CR6 0.000 -6.491 -1.064 2.113
PLR C2A C CH3 0.000 -7.780 -1.540 2.733
PLR H2A3 H H 0.000 -8.253 -2.227 2.081
PLR H2A2 H H 0.000 -7.573 -2.015 3.657
PLR H2A1 H H 0.000 -8.420 -0.712 2.898
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
PLR O3P n/a P START
PLR P O3P O4P .
PLR O1P P . .
PLR O2P P . .
PLR O4P P C5A .
PLR C5A O4P C5 .
PLR H5A1 C5A . .
PLR H5A2 C5A . .
PLR C5 C5A C4 .
PLR C6 C5 N1 .
PLR H6 C6 . .
PLR N1 C6 . .
PLR C4 C5 C3 .
PLR C4A C4 H4A1 .
PLR H4A3 C4A . .
PLR H4A2 C4A . .
PLR H4A1 C4A . .
PLR C3 C4 C2 .
PLR O3 C3 HO3 .
PLR HO3 O3 . .
PLR C2 C3 C2A .
PLR C2A C2 H2A1 .
PLR H2A3 C2A . .
PLR H2A2 C2A . .
PLR H2A1 C2A . END
PLR 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
PLR N1 C2 double 1.350 0.020
PLR N1 C6 single 1.337 0.020
PLR C2A C2 single 1.506 0.020
PLR C2 C3 single 1.487 0.020
PLR H2A1 C2A single 1.059 0.020
PLR H2A2 C2A single 1.059 0.020
PLR H2A3 C2A single 1.059 0.020
PLR O3 C3 single 1.362 0.020
PLR C3 C4 double 1.487 0.020
PLR HO3 O3 single 0.967 0.020
PLR C4A C4 single 1.506 0.020
PLR C4 C5 single 1.487 0.020
PLR H4A1 C4A single 1.059 0.020
PLR H4A2 C4A single 1.059 0.020
PLR H4A3 C4A single 1.059 0.020
PLR C6 C5 double 1.390 0.020
PLR C5 C5A single 1.511 0.020
PLR H6 C6 single 1.083 0.020
PLR C5A O4P single 1.426 0.020
PLR H5A1 C5A single 1.092 0.020
PLR H5A2 C5A single 1.092 0.020
PLR O4P P single 1.610 0.020
PLR O1P P deloc 1.510 0.020
PLR O2P P deloc 1.510 0.020
PLR 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
PLR O3P P O1P 119.900 3.000
PLR O3P P O2P 119.900 3.000
PLR O3P P O4P 108.200 3.000
PLR O1P P O2P 119.900 3.000
PLR O1P P O4P 108.200 3.000
PLR O2P P O4P 108.200 3.000
PLR P O4P C5A 120.500 3.000
PLR O4P C5A H5A1 109.470 3.000
PLR O4P C5A H5A2 109.470 3.000
PLR O4P C5A C5 109.470 3.000
PLR H5A1 C5A H5A2 107.900 3.000
PLR H5A1 C5A C5 109.470 3.000
PLR H5A2 C5A C5 109.470 3.000
PLR C5A C5 C6 120.000 3.000
PLR C5A C5 C4 120.000 3.000
PLR C6 C5 C4 120.000 3.000
PLR C5 C6 H6 120.000 3.000
PLR C5 C6 N1 120.000 3.000
PLR H6 C6 N1 120.000 3.000
PLR C6 N1 C2 120.000 3.000
PLR C5 C4 C4A 120.000 3.000
PLR C5 C4 C3 120.000 3.000
PLR C4A C4 C3 120.000 3.000
PLR C4 C4A H4A3 109.470 3.000
PLR C4 C4A H4A2 109.470 3.000
PLR C4 C4A H4A1 109.470 3.000
PLR H4A3 C4A H4A2 109.470 3.000
PLR H4A3 C4A H4A1 109.470 3.000
PLR H4A2 C4A H4A1 109.470 3.000
PLR C4 C3 O3 120.000 3.000
PLR C4 C3 C2 120.000 3.000
PLR O3 C3 C2 120.000 3.000
PLR C3 O3 HO3 109.470 3.000
PLR C3 C2 C2A 120.000 3.000
PLR C3 C2 N1 120.000 3.000
PLR C2A C2 N1 120.000 3.000
PLR C2 C2A H2A3 109.470 3.000
PLR C2 C2A H2A2 109.470 3.000
PLR C2 C2A H2A1 109.470 3.000
PLR H2A3 C2A H2A2 109.470 3.000
PLR H2A3 C2A H2A1 109.470 3.000
PLR H2A2 C2A H2A1 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
PLR var_1 O3P P O4P C5A -60.039 20.000 1
PLR var_2 P O4P C5A C5 -179.975 20.000 1
PLR var_3 O4P C5A C5 C4 -179.994 20.000 2
PLR CONST_1 C5A C5 C6 N1 180.000 0.000 0
PLR CONST_2 C5 C6 N1 C2 0.000 0.000 0
PLR CONST_3 C6 N1 C2 C3 0.000 0.000 0
PLR CONST_4 C5A C5 C4 C3 180.000 0.000 0
PLR var_4 C5 C4 C4A H4A1 89.957 20.000 1
PLR CONST_5 C5 C4 C3 C2 0.000 0.000 0
PLR var_5 C4 C3 O3 HO3 89.923 20.000 1
PLR CONST_6 C4 C3 C2 C2A 180.000 0.000 0
PLR var_6 C3 C2 C2A H2A1 -90.262 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
PLR plan-1 N1 0.020
PLR plan-1 C2 0.020
PLR plan-1 C6 0.020
PLR plan-1 C3 0.020
PLR plan-1 C4 0.020
PLR plan-1 C5 0.020
PLR plan-1 C2A 0.020
PLR plan-1 O3 0.020
PLR plan-1 C4A 0.020
PLR plan-1 C5A 0.020
PLR plan-1 H6 0.020
# ------------------------------------------------------
|
