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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
TFC TFC '1,1,1-TRIFLUORO-3-(OCTYLTHIO)ACETONE' non-polymer 35 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TFC
#
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
TFC F3 F F 0.000 0.000 0.000 0.000
TFC C11 C CT 0.000 -0.980 0.342 -0.938
TFC F1 F F 0.000 -0.532 0.013 -2.221
TFC F2 F F 0.000 -1.233 1.717 -0.869
TFC C10 C C 0.000 -2.247 -0.416 -0.638
TFC O1 O O 0.000 -2.245 -1.625 -0.647
TFC C9 C CH2 0.000 -3.519 0.332 -0.330
TFC H91 H H 0.000 -3.783 0.965 -1.180
TFC H92 H H 0.000 -3.368 0.955 0.554
TFC S1 S S2 0.000 -4.856 -0.853 -0.016
TFC C8 C CH2 0.000 -6.221 0.295 0.317
TFC H81 H H 0.000 -6.383 0.929 -0.557
TFC H82 H H 0.000 -5.969 0.919 1.177
TFC C7 C CH2 0.000 -7.495 -0.499 0.616
TFC H71 H H 0.000 -7.330 -1.134 1.489
TFC H72 H H 0.000 -7.744 -1.123 -0.244
TFC C6 C CH2 0.000 -8.646 0.468 0.898
TFC H61 H H 0.000 -8.809 1.103 0.024
TFC H62 H H 0.000 -8.394 1.093 1.758
TFC C5 C CH2 0.000 -9.918 -0.327 1.198
TFC H51 H H 0.000 -9.753 -0.961 2.071
TFC H52 H H 0.000 -10.168 -0.951 0.338
TFC C4 C CH2 0.000 -11.069 0.642 1.480
TFC H41 H H 0.000 -11.232 1.277 0.606
TFC H42 H H 0.000 -10.817 1.266 2.340
TFC C3 C CH2 0.000 -12.342 -0.153 1.779
TFC H31 H H 0.000 -12.177 -0.788 2.652
TFC H32 H H 0.000 -12.591 -0.777 0.918
TFC C2 C CH2 0.000 -13.493 0.815 2.060
TFC H21 H H 0.000 -13.656 1.449 1.186
TFC H22 H H 0.000 -13.240 1.439 2.920
TFC C1 C CH3 0.000 -14.765 0.021 2.360
TFC H13 H H 0.000 -14.609 -0.596 3.209
TFC H12 H H 0.000 -15.565 0.689 2.556
TFC H11 H H 0.000 -15.012 -0.586 1.527
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
TFC F3 n/a C11 START
TFC C11 F3 C10 .
TFC F1 C11 . .
TFC F2 C11 . .
TFC C10 C11 C9 .
TFC O1 C10 . .
TFC C9 C10 S1 .
TFC H91 C9 . .
TFC H92 C9 . .
TFC S1 C9 C8 .
TFC C8 S1 C7 .
TFC H81 C8 . .
TFC H82 C8 . .
TFC C7 C8 C6 .
TFC H71 C7 . .
TFC H72 C7 . .
TFC C6 C7 C5 .
TFC H61 C6 . .
TFC H62 C6 . .
TFC C5 C6 C4 .
TFC H51 C5 . .
TFC H52 C5 . .
TFC C4 C5 C3 .
TFC H41 C4 . .
TFC H42 C4 . .
TFC C3 C4 C2 .
TFC H31 C3 . .
TFC H32 C3 . .
TFC C2 C3 C1 .
TFC H21 C2 . .
TFC H22 C2 . .
TFC C1 C2 H11 .
TFC H13 C1 . .
TFC H12 C1 . .
TFC H11 C1 . END
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
TFC C1 C2 single 1.513 0.020
TFC H11 C1 single 1.059 0.020
TFC H12 C1 single 1.059 0.020
TFC H13 C1 single 1.059 0.020
TFC C2 C3 single 1.524 0.020
TFC H21 C2 single 1.092 0.020
TFC H22 C2 single 1.092 0.020
TFC C3 C4 single 1.524 0.020
TFC H31 C3 single 1.092 0.020
TFC H32 C3 single 1.092 0.020
TFC C4 C5 single 1.524 0.020
TFC H41 C4 single 1.092 0.020
TFC H42 C4 single 1.092 0.020
TFC C5 C6 single 1.524 0.020
TFC H51 C5 single 1.092 0.020
TFC H52 C5 single 1.092 0.020
TFC C6 C7 single 1.524 0.020
TFC H61 C6 single 1.092 0.020
TFC H62 C6 single 1.092 0.020
TFC C7 C8 single 1.524 0.020
TFC H71 C7 single 1.092 0.020
TFC H72 C7 single 1.092 0.020
TFC C8 S1 single 1.762 0.020
TFC H81 C8 single 1.092 0.020
TFC H82 C8 single 1.092 0.020
TFC S1 C9 single 1.762 0.020
TFC C9 C10 single 1.510 0.020
TFC H91 C9 single 1.092 0.020
TFC H92 C9 single 1.092 0.020
TFC O1 C10 double 1.220 0.020
TFC C10 C11 single 1.507 0.020
TFC F1 C11 single 1.320 0.020
TFC F2 C11 single 1.320 0.020
TFC C11 F3 single 1.320 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
TFC F3 C11 F1 109.470 3.000
TFC F3 C11 F2 109.470 3.000
TFC F3 C11 C10 109.470 3.000
TFC F1 C11 F2 109.470 3.000
TFC F1 C11 C10 109.470 3.000
TFC F2 C11 C10 109.470 3.000
TFC C11 C10 O1 120.500 3.000
TFC C11 C10 C9 120.000 3.000
TFC O1 C10 C9 120.500 3.000
TFC C10 C9 H91 109.470 3.000
TFC C10 C9 H92 109.470 3.000
TFC C10 C9 S1 109.500 3.000
TFC H91 C9 H92 107.900 3.000
TFC H91 C9 S1 109.500 3.000
TFC H92 C9 S1 109.500 3.000
TFC C9 S1 C8 100.000 3.000
TFC S1 C8 H81 109.500 3.000
TFC S1 C8 H82 109.500 3.000
TFC S1 C8 C7 109.500 3.000
TFC H81 C8 H82 107.900 3.000
TFC H81 C8 C7 109.470 3.000
TFC H82 C8 C7 109.470 3.000
TFC C8 C7 H71 109.470 3.000
TFC C8 C7 H72 109.470 3.000
TFC C8 C7 C6 111.000 3.000
TFC H71 C7 H72 107.900 3.000
TFC H71 C7 C6 109.470 3.000
TFC H72 C7 C6 109.470 3.000
TFC C7 C6 H61 109.470 3.000
TFC C7 C6 H62 109.470 3.000
TFC C7 C6 C5 111.000 3.000
TFC H61 C6 H62 107.900 3.000
TFC H61 C6 C5 109.470 3.000
TFC H62 C6 C5 109.470 3.000
TFC C6 C5 H51 109.470 3.000
TFC C6 C5 H52 109.470 3.000
TFC C6 C5 C4 111.000 3.000
TFC H51 C5 H52 107.900 3.000
TFC H51 C5 C4 109.470 3.000
TFC H52 C5 C4 109.470 3.000
TFC C5 C4 H41 109.470 3.000
TFC C5 C4 H42 109.470 3.000
TFC C5 C4 C3 111.000 3.000
TFC H41 C4 H42 107.900 3.000
TFC H41 C4 C3 109.470 3.000
TFC H42 C4 C3 109.470 3.000
TFC C4 C3 H31 109.470 3.000
TFC C4 C3 H32 109.470 3.000
TFC C4 C3 C2 111.000 3.000
TFC H31 C3 H32 107.900 3.000
TFC H31 C3 C2 109.470 3.000
TFC H32 C3 C2 109.470 3.000
TFC C3 C2 H21 109.470 3.000
TFC C3 C2 H22 109.470 3.000
TFC C3 C2 C1 111.000 3.000
TFC H21 C2 H22 107.900 3.000
TFC H21 C2 C1 109.470 3.000
TFC H22 C2 C1 109.470 3.000
TFC C2 C1 H13 109.470 3.000
TFC C2 C1 H12 109.470 3.000
TFC C2 C1 H11 109.470 3.000
TFC H13 C1 H12 109.470 3.000
TFC H13 C1 H11 109.470 3.000
TFC H12 C1 H11 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
TFC var_1 F3 C11 C10 C9 120.020 20.000 1
TFC var_2 C11 C10 C9 S1 -179.996 20.000 3
TFC var_3 C10 C9 S1 C8 -179.999 20.000 1
TFC var_4 C9 S1 C8 C7 179.960 20.000 1
TFC var_5 S1 C8 C7 C6 179.981 20.000 3
TFC var_6 C8 C7 C6 C5 -179.960 20.000 3
TFC var_7 C7 C6 C5 C4 -180.000 20.000 3
TFC var_8 C6 C5 C4 C3 179.960 20.000 3
TFC var_9 C5 C4 C3 C2 180.000 20.000 3
TFC var_10 C4 C3 C2 C1 -179.960 20.000 3
TFC var_11 C3 C2 C1 H11 -60.001 20.000 3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
TFC chir_01 C11 C10 F1 F2 negativ
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
TFC plan-1 C10 0.020
TFC plan-1 C9 0.000
TFC plan-1 O1 0.000
TFC plan-1 C11 0.000
# ------------------------------------------------------
|
