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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
TF5 TF5 '2-[(2',3',4'-TRIFLUOROBIPHENYL-2-YL)' non-polymer 30 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TF5
#
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
TF5 F14 F F 0.000 0.000 0.000 0.000
TF5 C9 C CR6 0.000 -1.337 0.053 -0.066
TF5 C8 C CR6 0.000 -1.973 1.256 -0.370
TF5 F13 F F 0.000 -1.247 2.359 -0.597
TF5 C7 C CR6 0.000 -3.365 1.312 -0.438
TF5 F F F 0.000 -3.962 2.477 -0.732
TF5 C6 C CR6 0.000 -4.119 0.164 -0.201
TF5 C11 C CR16 0.000 -3.485 -1.040 0.103
TF5 H11 H H 0.000 -4.073 -1.931 0.287
TF5 C10 C CR16 0.000 -2.093 -1.096 0.171
TF5 H10 H H 0.000 -1.599 -2.030 0.407
TF5 C2 C CR6 0.000 -5.566 0.216 -0.271
TF5 C1 C CR16 0.000 -6.197 -0.034 -1.489
TF5 H1 H H 0.000 -5.606 -0.264 -2.368
TF5 C C CR16 0.000 -7.588 0.011 -1.576
TF5 H H H 0.000 -8.078 -0.183 -2.522
TF5 C5 C CR16 0.000 -8.348 0.306 -0.445
TF5 H5 H H 0.000 -9.428 0.341 -0.513
TF5 C3 C CR6 0.000 -6.326 0.512 0.861
TF5 C4 C CR16 0.000 -7.718 0.557 0.773
TF5 H4 H H 0.000 -8.308 0.786 1.652
TF5 O O O2 0.000 -5.736 0.759 2.065
TF5 C16 C CH2 0.000 -5.978 2.034 2.655
TF5 H161 H H 0.000 -6.875 1.987 3.276
TF5 H162 H H 0.000 -6.120 2.781 1.870
TF5 C17 C CH2 0.000 -4.787 2.418 3.511
TF5 H171 H H 0.000 -4.653 1.680 4.305
TF5 H172 H H 0.000 -4.955 3.401 3.954
TF5 O20 O OH1 0.000 -3.622 2.456 2.695
TF5 HO20 H H 0.000 -3.256 1.565 2.618
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
TF5 F14 n/a C9 START
TF5 C9 F14 C8 .
TF5 C8 C9 C7 .
TF5 F13 C8 . .
TF5 C7 C8 C6 .
TF5 F C7 . .
TF5 C6 C7 C2 .
TF5 C11 C6 C10 .
TF5 H11 C11 . .
TF5 C10 C11 H10 .
TF5 H10 C10 . .
TF5 C2 C6 C3 .
TF5 C1 C2 C .
TF5 H1 C1 . .
TF5 C C1 C5 .
TF5 H C . .
TF5 C5 C H5 .
TF5 H5 C5 . .
TF5 C3 C2 O .
TF5 C4 C3 H4 .
TF5 H4 C4 . .
TF5 O C3 C16 .
TF5 C16 O C17 .
TF5 H161 C16 . .
TF5 H162 C16 . .
TF5 C17 C16 O20 .
TF5 H171 C17 . .
TF5 H172 C17 . .
TF5 O20 C17 HO20 .
TF5 HO20 O20 . END
TF5 C10 C9 . ADD
TF5 C5 C4 . 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
TF5 C10 C11 double 1.390 0.020
TF5 C10 C9 single 1.390 0.020
TF5 H10 C10 single 1.083 0.020
TF5 C17 C16 single 1.524 0.020
TF5 O20 C17 single 1.432 0.020
TF5 H171 C17 single 1.092 0.020
TF5 H172 C17 single 1.092 0.020
TF5 C16 O single 1.426 0.020
TF5 H161 C16 single 1.092 0.020
TF5 H162 C16 single 1.092 0.020
TF5 C8 C9 double 1.487 0.020
TF5 C7 C8 single 1.487 0.020
TF5 F13 C8 single 1.345 0.020
TF5 C6 C7 double 1.487 0.020
TF5 F C7 single 1.345 0.020
TF5 C5 C4 double 1.390 0.020
TF5 C5 C single 1.390 0.020
TF5 H5 C5 single 1.083 0.020
TF5 C4 C3 single 1.390 0.020
TF5 H4 C4 single 1.083 0.020
TF5 O C3 single 1.370 0.020
TF5 C3 C2 double 1.487 0.020
TF5 C1 C2 single 1.390 0.020
TF5 C2 C6 single 1.487 0.020
TF5 C C1 double 1.390 0.020
TF5 H C single 1.083 0.020
TF5 C9 F14 single 1.345 0.020
TF5 C11 C6 single 1.390 0.020
TF5 H11 C11 single 1.083 0.020
TF5 H1 C1 single 1.083 0.020
TF5 HO20 O20 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
TF5 F14 C9 C8 120.000 3.000
TF5 F14 C9 C10 120.000 3.000
TF5 C8 C9 C10 120.000 3.000
TF5 C9 C8 F13 120.000 3.000
TF5 C9 C8 C7 120.000 3.000
TF5 F13 C8 C7 120.000 3.000
TF5 C8 C7 F 120.000 3.000
TF5 C8 C7 C6 120.000 3.000
TF5 F C7 C6 120.000 3.000
TF5 C7 C6 C11 120.000 3.000
TF5 C7 C6 C2 120.000 3.000
TF5 C11 C6 C2 120.000 3.000
TF5 C6 C11 H11 120.000 3.000
TF5 C6 C11 C10 120.000 3.000
TF5 H11 C11 C10 120.000 3.000
TF5 C11 C10 H10 120.000 3.000
TF5 C11 C10 C9 120.000 3.000
TF5 H10 C10 C9 120.000 3.000
TF5 C6 C2 C1 120.000 3.000
TF5 C6 C2 C3 120.000 3.000
TF5 C1 C2 C3 120.000 3.000
TF5 C2 C1 H1 120.000 3.000
TF5 C2 C1 C 120.000 3.000
TF5 H1 C1 C 120.000 3.000
TF5 C1 C H 120.000 3.000
TF5 C1 C C5 120.000 3.000
TF5 H C C5 120.000 3.000
TF5 C C5 H5 120.000 3.000
TF5 C C5 C4 120.000 3.000
TF5 H5 C5 C4 120.000 3.000
TF5 C2 C3 C4 120.000 3.000
TF5 C2 C3 O 120.000 3.000
TF5 C4 C3 O 120.000 3.000
TF5 C3 C4 H4 120.000 3.000
TF5 C3 C4 C5 120.000 3.000
TF5 H4 C4 C5 120.000 3.000
TF5 C3 O C16 120.000 3.000
TF5 O C16 H161 109.470 3.000
TF5 O C16 H162 109.470 3.000
TF5 O C16 C17 109.470 3.000
TF5 H161 C16 H162 107.900 3.000
TF5 H161 C16 C17 109.470 3.000
TF5 H162 C16 C17 109.470 3.000
TF5 C16 C17 H171 109.470 3.000
TF5 C16 C17 H172 109.470 3.000
TF5 C16 C17 O20 109.470 3.000
TF5 H171 C17 H172 107.900 3.000
TF5 H171 C17 O20 109.470 3.000
TF5 H172 C17 O20 109.470 3.000
TF5 C17 O20 HO20 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
TF5 CONST_1 F14 C9 C8 C7 180.000 0.000 0
TF5 CONST_2 C9 C8 C7 C6 0.000 0.000 0
TF5 CONST_3 C8 C7 C6 C2 180.000 0.000 0
TF5 CONST_4 C7 C6 C11 C10 0.000 0.000 0
TF5 CONST_5 C6 C11 C10 C9 0.000 0.000 0
TF5 CONST_6 C11 C10 C9 F14 180.000 0.000 0
TF5 CONST_7 C7 C6 C2 C3 180.000 0.000 0
TF5 CONST_8 C6 C2 C1 C 180.000 0.000 0
TF5 CONST_9 C2 C1 C C5 0.000 0.000 0
TF5 CONST_10 C1 C C5 C4 0.000 0.000 0
TF5 CONST_11 C C5 C4 C3 0.000 0.000 0
TF5 CONST_12 C6 C2 C3 O 0.000 0.000 0
TF5 CONST_13 C2 C3 C4 C5 0.000 0.000 0
TF5 var_1 C2 C3 O C16 120.098 20.000 1
TF5 var_2 C3 O C16 C17 -150.942 20.000 1
TF5 var_3 O C16 C17 O20 59.129 20.000 3
TF5 var_4 C16 C17 O20 HO20 -84.318 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
TF5 plan-1 C10 0.020
TF5 plan-1 C9 0.020
TF5 plan-1 C11 0.020
TF5 plan-1 H10 0.020
TF5 plan-1 C8 0.020
TF5 plan-1 C7 0.020
TF5 plan-1 C6 0.020
TF5 plan-1 F13 0.020
TF5 plan-1 F 0.020
TF5 plan-1 F14 0.020
TF5 plan-1 H11 0.020
TF5 plan-1 C2 0.020
TF5 plan-2 C5 0.020
TF5 plan-2 C4 0.020
TF5 plan-2 C 0.020
TF5 plan-2 H5 0.020
TF5 plan-2 C3 0.020
TF5 plan-2 C2 0.020
TF5 plan-2 C1 0.020
TF5 plan-2 H4 0.020
TF5 plan-2 O 0.020
TF5 plan-2 C6 0.020
TF5 plan-2 H 0.020
TF5 plan-2 H1 0.020
# ------------------------------------------------------
|
