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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
PB4 PB4 'N,N'-BIS(4-FLUORO-3-METHYLBENZYL)PYR' non-polymer 50 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PB4
#
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
PB4 F2 F F 0.000 0.000 0.000 0.000
PB4 C16 C CR6 0.000 -1.121 -0.113 0.746
PB4 C6 C CR6 0.000 -1.746 -1.340 0.875
PB4 C15 C CR16 0.000 -2.890 -1.456 1.643
PB4 H15 H H 0.000 -3.374 -2.418 1.752
PB4 C8 C CH3 0.000 -1.177 -2.553 0.185
PB4 H83 H H 0.000 -1.961 -3.223 -0.057
PB4 H82 H H 0.000 -0.682 -2.255 -0.703
PB4 H81 H H 0.000 -0.487 -3.035 0.828
PB4 C17 C CR16 0.000 -1.645 0.999 1.381
PB4 H17 H H 0.000 -1.157 1.961 1.281
PB4 C18 C CR16 0.000 -2.791 0.883 2.143
PB4 H18 H H 0.000 -3.202 1.753 2.640
PB4 C14 C CR6 0.000 -3.415 -0.344 2.271
PB4 C13 C CH2 0.000 -4.665 -0.470 3.105
PB4 H131 H H 0.000 -4.641 0.267 3.910
PB4 H132 H H 0.000 -4.717 -1.473 3.533
PB4 N4 N NH1 0.000 -5.839 -0.237 2.260
PB4 HN4 H H 0.000 -5.722 -0.029 1.279
PB4 C12 C C 0.000 -7.076 -0.298 2.793
PB4 O1 O O 0.000 -7.217 -0.548 3.974
PB4 C1 C CR6 0.000 -8.266 -0.061 1.937
PB4 N2 N NRD6 0.000 -8.124 0.213 0.645
PB4 C5 C CR16 0.000 -9.172 0.425 -0.120
PB4 H5 H H 0.000 -9.020 0.650 -1.168
PB4 N1 N NRD6 0.000 -10.402 0.372 0.348
PB4 C3 C CR6 0.000 -10.635 0.109 1.629
PB4 C2 C CR16 0.000 -9.551 -0.123 2.479
PB4 H2 H H 0.000 -9.703 -0.343 3.528
PB4 C9 C C 0.000 -12.024 0.057 2.148
PB4 O2 O O 0.000 -12.226 -0.189 3.320
PB4 N3 N NH1 0.000 -13.063 0.281 1.318
PB4 HN3 H H 0.000 -12.895 0.484 0.343
PB4 C10 C CH2 0.000 -14.434 0.230 1.831
PB4 H101 H H 0.000 -14.557 0.978 2.617
PB4 H102 H H 0.000 -14.633 -0.763 2.240
PB4 C11 C CR6 0.000 -15.400 0.515 0.709
PB4 C22 C CR16 0.000 -15.893 -0.522 -0.057
PB4 H22 H H 0.000 -15.586 -1.541 0.148
PB4 C4 C CR6 0.000 -16.778 -0.261 -1.086
PB4 C7 C CH3 0.000 -17.317 -1.394 -1.924
PB4 H73 H H 0.000 -17.522 -1.043 -2.902
PB4 H72 H H 0.000 -16.598 -2.171 -1.971
PB4 H71 H H 0.000 -18.208 -1.764 -1.488
PB4 C21 C CR6 0.000 -17.168 1.039 -1.351
PB4 F1 F F 0.000 -18.034 1.295 -2.356
PB4 C20 C CR16 0.000 -16.677 2.078 -0.577
PB4 H20 H H 0.000 -16.987 3.096 -0.778
PB4 C19 C CR16 0.000 -15.791 1.815 0.450
PB4 H19 H H 0.000 -15.404 2.628 1.052
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
PB4 F2 n/a C16 START
PB4 C16 F2 C17 .
PB4 C6 C16 C8 .
PB4 C15 C6 H15 .
PB4 H15 C15 . .
PB4 C8 C6 H81 .
PB4 H83 C8 . .
PB4 H82 C8 . .
PB4 H81 C8 . .
PB4 C17 C16 C18 .
PB4 H17 C17 . .
PB4 C18 C17 C14 .
PB4 H18 C18 . .
PB4 C14 C18 C13 .
PB4 C13 C14 N4 .
PB4 H131 C13 . .
PB4 H132 C13 . .
PB4 N4 C13 C12 .
PB4 HN4 N4 . .
PB4 C12 N4 C1 .
PB4 O1 C12 . .
PB4 C1 C12 N2 .
PB4 N2 C1 C5 .
PB4 C5 N2 N1 .
PB4 H5 C5 . .
PB4 N1 C5 C3 .
PB4 C3 N1 C9 .
PB4 C2 C3 H2 .
PB4 H2 C2 . .
PB4 C9 C3 N3 .
PB4 O2 C9 . .
PB4 N3 C9 C10 .
PB4 HN3 N3 . .
PB4 C10 N3 C11 .
PB4 H101 C10 . .
PB4 H102 C10 . .
PB4 C11 C10 C22 .
PB4 C22 C11 C4 .
PB4 H22 C22 . .
PB4 C4 C22 C21 .
PB4 C7 C4 H71 .
PB4 H73 C7 . .
PB4 H72 C7 . .
PB4 H71 C7 . .
PB4 C21 C4 C20 .
PB4 F1 C21 . .
PB4 C20 C21 C19 .
PB4 H20 C20 . .
PB4 C19 C20 H19 .
PB4 H19 C19 . END
PB4 C1 C2 . ADD
PB4 C11 C19 . ADD
PB4 C14 C15 . 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
PB4 C1 C2 single 1.390 0.020
PB4 C1 C12 single 1.500 0.020
PB4 N2 C1 double 1.350 0.020
PB4 C2 C3 double 1.390 0.020
PB4 H2 C2 single 1.083 0.020
PB4 C9 C3 single 1.500 0.020
PB4 C3 N1 single 1.350 0.020
PB4 C7 C4 single 1.506 0.020
PB4 H71 C7 single 1.059 0.020
PB4 H72 C7 single 1.059 0.020
PB4 H73 C7 single 1.059 0.020
PB4 C8 C6 single 1.506 0.020
PB4 H81 C8 single 1.059 0.020
PB4 H82 C8 single 1.059 0.020
PB4 H83 C8 single 1.059 0.020
PB4 N3 C9 single 1.330 0.020
PB4 O2 C9 double 1.220 0.020
PB4 C11 C10 single 1.511 0.020
PB4 C10 N3 single 1.450 0.020
PB4 H101 C10 single 1.092 0.020
PB4 H102 C10 single 1.092 0.020
PB4 C11 C19 single 1.390 0.020
PB4 C22 C11 double 1.390 0.020
PB4 C12 N4 single 1.330 0.020
PB4 O1 C12 double 1.220 0.020
PB4 C13 C14 single 1.511 0.020
PB4 N4 C13 single 1.450 0.020
PB4 H131 C13 single 1.092 0.020
PB4 H132 C13 single 1.092 0.020
PB4 C14 C15 double 1.390 0.020
PB4 C14 C18 single 1.390 0.020
PB4 C15 C6 single 1.390 0.020
PB4 H15 C15 single 1.083 0.020
PB4 C6 C16 double 1.487 0.020
PB4 C17 C16 single 1.390 0.020
PB4 C16 F2 single 1.345 0.020
PB4 C19 C20 double 1.390 0.020
PB4 H19 C19 single 1.083 0.020
PB4 C20 C21 single 1.390 0.020
PB4 H20 C20 single 1.083 0.020
PB4 C21 C4 double 1.487 0.020
PB4 F1 C21 single 1.345 0.020
PB4 C4 C22 single 1.390 0.020
PB4 H22 C22 single 1.083 0.020
PB4 N1 C5 double 1.337 0.020
PB4 C5 N2 single 1.337 0.020
PB4 H5 C5 single 1.083 0.020
PB4 HN3 N3 single 1.010 0.020
PB4 HN4 N4 single 1.010 0.020
PB4 C18 C17 double 1.390 0.020
PB4 H17 C17 single 1.083 0.020
PB4 H18 C18 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
PB4 F2 C16 C6 120.000 3.000
PB4 F2 C16 C17 120.000 3.000
PB4 C6 C16 C17 120.000 3.000
PB4 C16 C6 C15 120.000 3.000
PB4 C16 C6 C8 120.000 3.000
PB4 C15 C6 C8 120.000 3.000
PB4 C6 C15 H15 120.000 3.000
PB4 C6 C15 C14 120.000 3.000
PB4 H15 C15 C14 120.000 3.000
PB4 C6 C8 H83 109.470 3.000
PB4 C6 C8 H82 109.470 3.000
PB4 C6 C8 H81 109.470 3.000
PB4 H83 C8 H82 109.470 3.000
PB4 H83 C8 H81 109.470 3.000
PB4 H82 C8 H81 109.470 3.000
PB4 C16 C17 H17 120.000 3.000
PB4 C16 C17 C18 120.000 3.000
PB4 H17 C17 C18 120.000 3.000
PB4 C17 C18 H18 120.000 3.000
PB4 C17 C18 C14 120.000 3.000
PB4 H18 C18 C14 120.000 3.000
PB4 C18 C14 C13 120.000 3.000
PB4 C18 C14 C15 120.000 3.000
PB4 C13 C14 C15 120.000 3.000
PB4 C14 C13 H131 109.470 3.000
PB4 C14 C13 H132 109.470 3.000
PB4 C14 C13 N4 109.500 3.000
PB4 H131 C13 H132 107.900 3.000
PB4 H131 C13 N4 109.470 3.000
PB4 H132 C13 N4 109.470 3.000
PB4 C13 N4 HN4 118.500 3.000
PB4 C13 N4 C12 121.500 3.000
PB4 HN4 N4 C12 120.000 3.000
PB4 N4 C12 O1 123.000 3.000
PB4 N4 C12 C1 120.000 3.000
PB4 O1 C12 C1 120.500 3.000
PB4 C12 C1 N2 120.000 3.000
PB4 C12 C1 C2 120.000 3.000
PB4 N2 C1 C2 120.000 3.000
PB4 C1 N2 C5 120.000 3.000
PB4 N2 C5 H5 120.000 3.000
PB4 N2 C5 N1 120.000 3.000
PB4 H5 C5 N1 120.000 3.000
PB4 C5 N1 C3 120.000 3.000
PB4 N1 C3 C2 120.000 3.000
PB4 N1 C3 C9 120.000 3.000
PB4 C2 C3 C9 120.000 3.000
PB4 C3 C2 H2 120.000 3.000
PB4 C3 C2 C1 120.000 3.000
PB4 H2 C2 C1 120.000 3.000
PB4 C3 C9 O2 120.500 3.000
PB4 C3 C9 N3 120.000 3.000
PB4 O2 C9 N3 123.000 3.000
PB4 C9 N3 HN3 120.000 3.000
PB4 C9 N3 C10 121.500 3.000
PB4 HN3 N3 C10 118.500 3.000
PB4 N3 C10 H101 109.470 3.000
PB4 N3 C10 H102 109.470 3.000
PB4 N3 C10 C11 109.500 3.000
PB4 H101 C10 H102 107.900 3.000
PB4 H101 C10 C11 109.470 3.000
PB4 H102 C10 C11 109.470 3.000
PB4 C10 C11 C22 120.000 3.000
PB4 C10 C11 C19 120.000 3.000
PB4 C22 C11 C19 120.000 3.000
PB4 C11 C22 H22 120.000 3.000
PB4 C11 C22 C4 120.000 3.000
PB4 H22 C22 C4 120.000 3.000
PB4 C22 C4 C7 120.000 3.000
PB4 C22 C4 C21 120.000 3.000
PB4 C7 C4 C21 120.000 3.000
PB4 C4 C7 H73 109.470 3.000
PB4 C4 C7 H72 109.470 3.000
PB4 C4 C7 H71 109.470 3.000
PB4 H73 C7 H72 109.470 3.000
PB4 H73 C7 H71 109.470 3.000
PB4 H72 C7 H71 109.470 3.000
PB4 C4 C21 F1 120.000 3.000
PB4 C4 C21 C20 120.000 3.000
PB4 F1 C21 C20 120.000 3.000
PB4 C21 C20 H20 120.000 3.000
PB4 C21 C20 C19 120.000 3.000
PB4 H20 C20 C19 120.000 3.000
PB4 C20 C19 H19 120.000 3.000
PB4 C20 C19 C11 120.000 3.000
PB4 H19 C19 C11 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
PB4 CONST_1 F2 C16 C6 C8 0.000 0.000 0
PB4 CONST_2 C16 C6 C15 C14 0.000 0.000 0
PB4 var_1 C16 C6 C8 H81 89.887 20.000 1
PB4 CONST_3 F2 C16 C17 C18 180.000 0.000 0
PB4 CONST_4 C16 C17 C18 C14 0.000 0.000 0
PB4 CONST_5 C17 C18 C14 C13 180.000 0.000 0
PB4 CONST_6 C18 C14 C15 C6 0.000 0.000 0
PB4 var_2 C18 C14 C13 N4 90.019 20.000 2
PB4 var_3 C14 C13 N4 C12 179.992 20.000 3
PB4 CONST_7 C13 N4 C12 C1 180.000 0.000 0
PB4 var_4 N4 C12 C1 N2 -0.053 20.000 1
PB4 CONST_8 C12 C1 C2 C3 180.000 0.000 0
PB4 CONST_9 C12 C1 N2 C5 180.000 0.000 0
PB4 CONST_10 C1 N2 C5 N1 0.000 0.000 0
PB4 CONST_11 N2 C5 N1 C3 0.000 0.000 0
PB4 CONST_12 C5 N1 C3 C9 180.000 0.000 0
PB4 CONST_13 N1 C3 C2 C1 0.000 0.000 0
PB4 var_5 N1 C3 C9 N3 -0.154 20.000 1
PB4 CONST_14 C3 C9 N3 C10 180.000 0.000 0
PB4 var_6 C9 N3 C10 C11 179.952 20.000 3
PB4 var_7 N3 C10 C11 C22 89.995 20.000 2
PB4 CONST_15 C10 C11 C19 C20 180.000 0.000 0
PB4 CONST_16 C10 C11 C22 C4 180.000 0.000 0
PB4 CONST_17 C11 C22 C4 C21 0.000 0.000 0
PB4 var_8 C22 C4 C7 H71 89.956 20.000 1
PB4 CONST_18 C22 C4 C21 C20 0.000 0.000 0
PB4 CONST_19 C4 C21 C20 C19 0.000 0.000 0
PB4 CONST_20 C21 C20 C19 C11 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
PB4 plan-1 C1 0.020
PB4 plan-1 C2 0.020
PB4 plan-1 C12 0.020
PB4 plan-1 N2 0.020
PB4 plan-1 C3 0.020
PB4 plan-1 N1 0.020
PB4 plan-1 C5 0.020
PB4 plan-1 H2 0.020
PB4 plan-1 C9 0.020
PB4 plan-1 H5 0.020
PB4 plan-2 C9 0.020
PB4 plan-2 C3 0.020
PB4 plan-2 N3 0.020
PB4 plan-2 O2 0.020
PB4 plan-2 HN3 0.020
PB4 plan-3 C11 0.020
PB4 plan-3 C10 0.020
PB4 plan-3 C19 0.020
PB4 plan-3 C22 0.020
PB4 plan-3 C20 0.020
PB4 plan-3 C21 0.020
PB4 plan-3 C4 0.020
PB4 plan-3 H19 0.020
PB4 plan-3 H20 0.020
PB4 plan-3 F1 0.020
PB4 plan-3 H22 0.020
PB4 plan-3 C7 0.020
PB4 plan-4 C12 0.020
PB4 plan-4 C1 0.020
PB4 plan-4 N4 0.020
PB4 plan-4 O1 0.020
PB4 plan-4 HN4 0.020
PB4 plan-5 C14 0.020
PB4 plan-5 C13 0.020
PB4 plan-5 C15 0.020
PB4 plan-5 C18 0.020
PB4 plan-5 C16 0.020
PB4 plan-5 C6 0.020
PB4 plan-5 C17 0.020
PB4 plan-5 H15 0.020
PB4 plan-5 F2 0.020
PB4 plan-5 C8 0.020
PB4 plan-5 H17 0.020
PB4 plan-5 H18 0.020
PB4 plan-6 N3 0.020
PB4 plan-6 C9 0.020
PB4 plan-6 C10 0.020
PB4 plan-6 HN3 0.020
PB4 plan-7 N4 0.020
PB4 plan-7 C12 0.020
PB4 plan-7 C13 0.020
PB4 plan-7 HN4 0.020
# ------------------------------------------------------
|
