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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
PLB PLB '2-[(2,4-DICHLOROBENZOYL)AMINO]-5-(PY' non-polymer 37 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PLB
#
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
PLB O8 O OC -0.500 0.000 0.000 0.000
PLB C7 C C 0.000 -1.191 0.098 0.370
PLB O9 O OC -0.500 -1.456 0.325 1.571
PLB C1 C CR6 0.000 -2.282 -0.053 -0.610
PLB C2 C CR6 0.000 -3.618 -0.053 -0.184
PLB N10 N NH1 0.000 -3.920 0.095 1.168
PLB H10 H H 0.000 -3.269 0.563 1.782
PLB C11 C C 0.000 -5.080 -0.385 1.656
PLB O12 O O 0.000 -5.814 -1.040 0.941
PLB C13 C CR6 0.000 -5.459 -0.117 3.057
PLB C14 C CR6 0.000 -6.666 -0.608 3.564
PLB CL19 CL CL 0.000 -7.719 -1.542 2.549
PLB C15 C CR16 0.000 -7.011 -0.357 4.877
PLB H15 H H 0.000 -7.942 -0.744 5.274
PLB C18 C CR16 0.000 -4.618 0.636 3.879
PLB H18 H H 0.000 -3.685 1.024 3.491
PLB C17 C CR16 0.000 -4.979 0.883 5.186
PLB H17 H H 0.000 -4.327 1.467 5.824
PLB C16 C CR6 0.000 -6.173 0.388 5.686
PLB CL20 CL CL 0.000 -6.618 0.706 7.333
PLB C6 C CR16 0.000 -1.990 -0.202 -1.969
PLB H6 H H 0.000 -0.960 -0.207 -2.306
PLB C5 C CR6 0.000 -3.017 -0.344 -2.881
PLB C4 C CR16 0.000 -4.340 -0.337 -2.453
PLB H4 H H 0.000 -5.140 -0.449 -3.174
PLB C3 C CR16 0.000 -4.638 -0.190 -1.114
PLB H3 H H 0.000 -5.671 -0.181 -0.789
PLB O21 O O2 0.000 -2.734 -0.490 -4.203
PLB C22 C CR6 0.000 -2.586 0.756 -4.712
PLB N23 N NRD6 0.000 -2.403 0.903 -6.015
PLB C24 C CR16 0.000 -2.256 2.107 -6.545
PLB H24 H H 0.000 -2.106 2.222 -7.611
PLB C25 C CR16 0.000 -2.295 3.219 -5.719
PLB H25 H H 0.000 -2.176 4.215 -6.126
PLB C26 C CR16 0.000 -2.490 3.027 -4.360
PLB H26 H H 0.000 -2.524 3.874 -3.686
PLB N27 N NRD6 0.000 -2.635 1.797 -3.896
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
PLB O8 n/a C7 START
PLB C7 O8 C1 .
PLB O9 C7 . .
PLB C1 C7 C6 .
PLB C2 C1 N10 .
PLB N10 C2 C11 .
PLB H10 N10 . .
PLB C11 N10 C13 .
PLB O12 C11 . .
PLB C13 C11 C18 .
PLB C14 C13 C15 .
PLB CL19 C14 . .
PLB C15 C14 H15 .
PLB H15 C15 . .
PLB C18 C13 C17 .
PLB H18 C18 . .
PLB C17 C18 C16 .
PLB H17 C17 . .
PLB C16 C17 CL20 .
PLB CL20 C16 . .
PLB C6 C1 C5 .
PLB H6 C6 . .
PLB C5 C6 O21 .
PLB C4 C5 C3 .
PLB H4 C4 . .
PLB C3 C4 H3 .
PLB H3 C3 . .
PLB O21 C5 C22 .
PLB C22 O21 N23 .
PLB N23 C22 C24 .
PLB C24 N23 C25 .
PLB H24 C24 . .
PLB C25 C24 C26 .
PLB H25 C25 . .
PLB C26 C25 N27 .
PLB H26 C26 . .
PLB N27 C26 . END
PLB C16 C15 . ADD
PLB C2 C3 . ADD
PLB C22 N27 . 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
PLB CL20 C16 single 1.795 0.020
PLB C16 C15 double 1.390 0.020
PLB C16 C17 single 1.390 0.020
PLB C15 C14 single 1.390 0.020
PLB H15 C15 single 1.083 0.020
PLB CL19 C14 single 1.795 0.020
PLB C14 C13 double 1.487 0.020
PLB C17 C18 double 1.390 0.020
PLB H17 C17 single 1.083 0.020
PLB C18 C13 single 1.390 0.020
PLB H18 C18 single 1.083 0.020
PLB C13 C11 single 1.500 0.020
PLB O12 C11 double 1.220 0.020
PLB C11 N10 single 1.330 0.020
PLB N10 C2 single 1.350 0.020
PLB H10 N10 single 1.010 0.020
PLB C2 C3 single 1.390 0.020
PLB C2 C1 double 1.487 0.020
PLB C3 C4 double 1.390 0.020
PLB H3 C3 single 1.083 0.020
PLB C4 C5 single 1.390 0.020
PLB H4 C4 single 1.083 0.020
PLB C5 C6 double 1.390 0.020
PLB O21 C5 single 1.370 0.020
PLB C6 C1 single 1.390 0.020
PLB H6 C6 single 1.083 0.020
PLB C1 C7 single 1.500 0.020
PLB O9 C7 deloc 1.250 0.020
PLB C7 O8 deloc 1.250 0.020
PLB C22 O21 single 1.370 0.020
PLB C22 N27 single 1.350 0.020
PLB N23 C22 double 1.350 0.020
PLB N27 C26 double 1.337 0.020
PLB C26 C25 single 1.390 0.020
PLB H26 C26 single 1.083 0.020
PLB C25 C24 double 1.390 0.020
PLB H25 C25 single 1.083 0.020
PLB C24 N23 single 1.337 0.020
PLB H24 C24 single 1.083 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
PLB O8 C7 O9 123.000 3.000
PLB O8 C7 C1 120.000 3.000
PLB O9 C7 C1 120.000 3.000
PLB C7 C1 C2 120.000 3.000
PLB C7 C1 C6 120.000 3.000
PLB C2 C1 C6 120.000 3.000
PLB C1 C2 N10 120.000 3.000
PLB C1 C2 C3 120.000 3.000
PLB N10 C2 C3 120.000 3.000
PLB C2 N10 H10 120.000 3.000
PLB C2 N10 C11 120.000 3.000
PLB H10 N10 C11 120.000 3.000
PLB N10 C11 O12 123.000 3.000
PLB N10 C11 C13 120.000 3.000
PLB O12 C11 C13 120.500 3.000
PLB C11 C13 C14 120.000 3.000
PLB C11 C13 C18 120.000 3.000
PLB C14 C13 C18 120.000 3.000
PLB C13 C14 CL19 120.000 3.000
PLB C13 C14 C15 120.000 3.000
PLB CL19 C14 C15 120.000 3.000
PLB C14 C15 H15 120.000 3.000
PLB C14 C15 C16 120.000 3.000
PLB H15 C15 C16 120.000 3.000
PLB C13 C18 H18 120.000 3.000
PLB C13 C18 C17 120.000 3.000
PLB H18 C18 C17 120.000 3.000
PLB C18 C17 H17 120.000 3.000
PLB C18 C17 C16 120.000 3.000
PLB H17 C17 C16 120.000 3.000
PLB C17 C16 CL20 120.000 3.000
PLB C17 C16 C15 120.000 3.000
PLB CL20 C16 C15 120.000 3.000
PLB C1 C6 H6 120.000 3.000
PLB C1 C6 C5 120.000 3.000
PLB H6 C6 C5 120.000 3.000
PLB C6 C5 C4 120.000 3.000
PLB C6 C5 O21 120.000 3.000
PLB C4 C5 O21 120.000 3.000
PLB C5 C4 H4 120.000 3.000
PLB C5 C4 C3 120.000 3.000
PLB H4 C4 C3 120.000 3.000
PLB C4 C3 H3 120.000 3.000
PLB C4 C3 C2 120.000 3.000
PLB H3 C3 C2 120.000 3.000
PLB C5 O21 C22 120.000 3.000
PLB O21 C22 N23 120.000 3.000
PLB O21 C22 N27 120.000 3.000
PLB N23 C22 N27 120.000 3.000
PLB C22 N23 C24 120.000 3.000
PLB N23 C24 H24 120.000 3.000
PLB N23 C24 C25 120.000 3.000
PLB H24 C24 C25 120.000 3.000
PLB C24 C25 H25 120.000 3.000
PLB C24 C25 C26 120.000 3.000
PLB H25 C25 C26 120.000 3.000
PLB C25 C26 H26 120.000 3.000
PLB C25 C26 N27 120.000 3.000
PLB H26 C26 N27 120.000 3.000
PLB C26 N27 C22 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
PLB var_1 O8 C7 C1 C6 -5.003 20.000 1
PLB CONST_1 C7 C1 C2 N10 0.000 0.000 0
PLB CONST_2 C1 C2 C3 C4 0.000 0.000 0
PLB var_2 C1 C2 N10 C11 -155.110 20.000 1
PLB CONST_3 C2 N10 C11 C13 180.000 0.000 0
PLB var_3 N10 C11 C13 C18 0.048 20.000 1
PLB CONST_4 C11 C13 C14 C15 180.000 0.000 0
PLB CONST_5 C13 C14 C15 C16 0.000 0.000 0
PLB CONST_6 C11 C13 C18 C17 180.000 0.000 0
PLB CONST_7 C13 C18 C17 C16 0.000 0.000 0
PLB CONST_8 C18 C17 C16 CL20 180.000 0.000 0
PLB CONST_9 C17 C16 C15 C14 0.000 0.000 0
PLB CONST_10 C7 C1 C6 C5 180.000 0.000 0
PLB CONST_11 C1 C6 C5 O21 180.000 0.000 0
PLB CONST_12 C6 C5 C4 C3 0.000 0.000 0
PLB CONST_13 C5 C4 C3 C2 0.000 0.000 0
PLB var_4 C6 C5 O21 C22 -85.087 20.000 1
PLB var_5 C5 O21 C22 N23 -174.944 20.000 1
PLB CONST_14 O21 C22 N27 C26 180.000 0.000 0
PLB CONST_15 O21 C22 N23 C24 180.000 0.000 0
PLB CONST_16 C22 N23 C24 C25 0.000 0.000 0
PLB CONST_17 N23 C24 C25 C26 0.000 0.000 0
PLB CONST_18 C24 C25 C26 N27 0.000 0.000 0
PLB CONST_19 C25 C26 N27 C22 0.000 0.000 0
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
PLB plan-1 C16 0.020
PLB plan-1 CL20 0.020
PLB plan-1 C15 0.020
PLB plan-1 C17 0.020
PLB plan-1 C14 0.020
PLB plan-1 C18 0.020
PLB plan-1 C13 0.020
PLB plan-1 H15 0.020
PLB plan-1 CL19 0.020
PLB plan-1 H17 0.020
PLB plan-1 H18 0.020
PLB plan-1 C11 0.020
PLB plan-2 C11 0.020
PLB plan-2 C13 0.020
PLB plan-2 O12 0.020
PLB plan-2 N10 0.020
PLB plan-2 H10 0.020
PLB plan-3 N10 0.020
PLB plan-3 C11 0.020
PLB plan-3 C2 0.020
PLB plan-3 H10 0.020
PLB plan-4 C2 0.020
PLB plan-4 N10 0.020
PLB plan-4 C3 0.020
PLB plan-4 C1 0.020
PLB plan-4 C4 0.020
PLB plan-4 C5 0.020
PLB plan-4 C6 0.020
PLB plan-4 H3 0.020
PLB plan-4 H4 0.020
PLB plan-4 O21 0.020
PLB plan-4 H6 0.020
PLB plan-4 C7 0.020
PLB plan-4 H10 0.020
PLB plan-5 C7 0.020
PLB plan-5 C1 0.020
PLB plan-5 O9 0.020
PLB plan-5 O8 0.020
PLB plan-6 C22 0.020
PLB plan-6 O21 0.020
PLB plan-6 N27 0.020
PLB plan-6 N23 0.020
PLB plan-6 C26 0.020
PLB plan-6 C25 0.020
PLB plan-6 C24 0.020
PLB plan-6 H26 0.020
PLB plan-6 H25 0.020
PLB plan-6 H24 0.020
# ------------------------------------------------------
|
