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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
PFB PFB '2,3,4,5,6-PENTAFLUOROBENZYL ALCOHOL ' non-polymer 16 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PFB
#
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
PFB F6 F F 0.000 0.000 0.000 0.000
PFB C6 C CR6 0.000 -1.322 0.016 -0.273
PFB C1 C CR6 0.000 -2.239 0.145 0.757
PFB C7 C CH2 0.000 -1.761 0.276 2.180
PFB H71 H H 0.000 -2.474 0.876 2.748
PFB H72 H H 0.000 -0.785 0.765 2.191
PFB O1 O OH1 0.000 -1.652 -1.021 2.768
PFB HO1 H H 0.000 -1.345 -0.935 3.680
PFB C5 C CR6 0.000 -1.762 -0.111 -1.580
PFB F5 F F 0.000 -0.867 -0.242 -2.583
PFB C4 C CR6 0.000 -3.118 -0.095 -1.859
PFB F4 F F 0.000 -3.547 -0.211 -3.135
PFB C3 C CR6 0.000 -4.036 0.041 -0.829
PFB F3 F F 0.000 -5.359 0.056 -1.101
PFB C2 C CR6 0.000 -3.594 0.160 0.478
PFB F2 F F 0.000 -4.488 0.293 1.483
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
PFB F6 n/a C6 START
PFB C6 F6 C5 .
PFB C1 C6 C7 .
PFB C7 C1 O1 .
PFB H71 C7 . .
PFB H72 C7 . .
PFB O1 C7 HO1 .
PFB HO1 O1 . .
PFB C5 C6 C4 .
PFB F5 C5 . .
PFB C4 C5 C3 .
PFB F4 C4 . .
PFB C3 C4 C2 .
PFB F3 C3 . .
PFB C2 C3 F2 .
PFB F2 C2 . END
PFB C1 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
PFB C1 C2 double 1.487 0.020
PFB C1 C6 single 1.487 0.020
PFB C7 C1 single 1.511 0.020
PFB C2 C3 single 1.487 0.020
PFB F2 C2 single 1.345 0.020
PFB C3 C4 double 1.487 0.020
PFB F3 C3 single 1.345 0.020
PFB C4 C5 single 1.487 0.020
PFB F4 C4 single 1.345 0.020
PFB C5 C6 double 1.487 0.020
PFB F5 C5 single 1.345 0.020
PFB C6 F6 single 1.345 0.020
PFB O1 C7 single 1.432 0.020
PFB H71 C7 single 1.092 0.020
PFB H72 C7 single 1.092 0.020
PFB HO1 O1 single 0.967 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
PFB F6 C6 C1 120.000 3.000
PFB F6 C6 C5 120.000 3.000
PFB C1 C6 C5 120.000 3.000
PFB C6 C1 C7 120.000 3.000
PFB C6 C1 C2 120.000 3.000
PFB C7 C1 C2 120.000 3.000
PFB C1 C7 H71 109.470 3.000
PFB C1 C7 H72 109.470 3.000
PFB C1 C7 O1 109.500 3.000
PFB H71 C7 H72 107.900 3.000
PFB H71 C7 O1 109.470 3.000
PFB H72 C7 O1 109.470 3.000
PFB C7 O1 HO1 109.470 3.000
PFB C6 C5 F5 120.000 3.000
PFB C6 C5 C4 120.000 3.000
PFB F5 C5 C4 120.000 3.000
PFB C5 C4 F4 120.000 3.000
PFB C5 C4 C3 120.000 3.000
PFB F4 C4 C3 120.000 3.000
PFB C4 C3 F3 120.000 3.000
PFB C4 C3 C2 120.000 3.000
PFB F3 C3 C2 120.000 3.000
PFB C3 C2 F2 120.000 3.000
PFB C3 C2 C1 120.000 3.000
PFB F2 C2 C1 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
PFB CONST_1 F6 C6 C1 C7 0.000 0.000 0
PFB CONST_2 C6 C1 C2 C3 0.000 0.000 0
PFB var_1 C6 C1 C7 O1 -90.262 20.000 2
PFB var_2 C1 C7 O1 HO1 180.000 20.000 1
PFB CONST_3 F6 C6 C5 C4 180.000 0.000 0
PFB CONST_4 C6 C5 C4 C3 0.000 0.000 0
PFB CONST_5 C5 C4 C3 C2 0.000 0.000 0
PFB CONST_6 C4 C3 C2 F2 180.000 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
PFB plan-1 C1 0.020
PFB plan-1 C2 0.020
PFB plan-1 C6 0.020
PFB plan-1 C7 0.020
PFB plan-1 C3 0.020
PFB plan-1 C4 0.020
PFB plan-1 C5 0.020
PFB plan-1 F2 0.020
PFB plan-1 F3 0.020
PFB plan-1 F4 0.020
PFB plan-1 F5 0.020
PFB plan-1 F6 0.020
# ------------------------------------------------------
|
