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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
TFM TFM 'S-ETHYL-N-[4-(TRIFLUOROMETHYL)PHENYL' non-polymer 27 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TFM
#
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
TFM F3 F F 0.000 0.000 0.000 0.000
TFM CM C CT 0.000 -1.071 0.283 -0.856
TFM F1 F F 0.000 -1.085 -0.642 -1.904
TFM F2 F F 0.000 -0.925 1.573 -1.373
TFM C4 C CR6 0.000 -2.365 0.193 -0.088
TFM C3 C CR16 0.000 -2.578 1.018 1.001
TFM H31 H H 0.000 -1.815 1.727 1.299
TFM C2 C CR16 0.000 -3.760 0.940 1.708
TFM H21 H H 0.000 -3.926 1.587 2.561
TFM C5 C CR16 0.000 -3.333 -0.715 -0.476
TFM H51 H H 0.000 -3.161 -1.355 -1.332
TFM C6 C CR16 0.000 -4.518 -0.807 0.225
TFM H61 H H 0.000 -5.272 -1.524 -0.075
TFM C1 C CR6 0.000 -4.742 0.027 1.321
TFM N2 N N 0.000 -5.917 -0.055 2.018
TFM C C C 0.000 -7.063 0.106 1.397
TFM N1 N NH2 0.000 -7.079 0.484 0.076
TFM HN12 H H 0.000 -7.960 0.613 -0.418
TFM HN11 H H 0.000 -6.211 0.640 -0.432
TFM S S S2 0.000 -8.578 -0.161 2.255
TFM "C1'" C CH2 0.000 -7.939 -0.617 3.885
TFM "H1'1" H H 0.000 -7.341 0.205 4.283
TFM "H1'2" H H 0.000 -7.315 -1.509 3.794
TFM "C2'" C CH3 0.000 -9.108 -0.904 4.829
TFM "H2'3" H H 0.000 -9.715 -0.040 4.919
TFM "H2'2" H H 0.000 -9.690 -1.702 4.444
TFM "H2'1" H H 0.000 -8.736 -1.172 5.786
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
TFM F3 n/a CM START
TFM CM F3 C4 .
TFM F1 CM . .
TFM F2 CM . .
TFM C4 CM C5 .
TFM C3 C4 C2 .
TFM H31 C3 . .
TFM C2 C3 H21 .
TFM H21 C2 . .
TFM C5 C4 C6 .
TFM H51 C5 . .
TFM C6 C5 C1 .
TFM H61 C6 . .
TFM C1 C6 N2 .
TFM N2 C1 C .
TFM C N2 S .
TFM N1 C HN11 .
TFM HN12 N1 . .
TFM HN11 N1 . .
TFM S C "C1'" .
TFM "C1'" S "C2'" .
TFM "H1'1" "C1'" . .
TFM "H1'2" "C1'" . .
TFM "C2'" "C1'" "H2'1" .
TFM "H2'3" "C2'" . .
TFM "H2'2" "C2'" . .
TFM "H2'1" "C2'" . END
TFM 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
TFM N1 C single 1.332 0.020
TFM HN11 N1 single 1.010 0.020
TFM HN12 N1 single 1.010 0.020
TFM S C single 1.665 0.020
TFM C N2 double 1.260 0.020
TFM "C1'" S single 1.762 0.020
TFM N2 C1 single 1.400 0.020
TFM C1 C2 double 1.390 0.020
TFM C1 C6 single 1.390 0.020
TFM C2 C3 single 1.390 0.020
TFM H21 C2 single 1.083 0.020
TFM C3 C4 double 1.390 0.020
TFM H31 C3 single 1.083 0.020
TFM C5 C4 single 1.390 0.020
TFM C4 CM single 1.500 0.020
TFM C6 C5 double 1.390 0.020
TFM H51 C5 single 1.083 0.020
TFM H61 C6 single 1.083 0.020
TFM "C2'" "C1'" single 1.513 0.020
TFM "H1'1" "C1'" single 1.092 0.020
TFM "H1'2" "C1'" single 1.092 0.020
TFM "H2'1" "C2'" single 1.059 0.020
TFM "H2'2" "C2'" single 1.059 0.020
TFM "H2'3" "C2'" single 1.059 0.020
TFM F1 CM single 1.320 0.020
TFM F2 CM single 1.320 0.020
TFM CM 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
TFM F3 CM F1 109.470 3.000
TFM F3 CM F2 109.470 3.000
TFM F3 CM C4 109.470 3.000
TFM F1 CM F2 109.470 3.000
TFM F1 CM C4 109.470 3.000
TFM F2 CM C4 109.470 3.000
TFM CM C4 C3 120.000 3.000
TFM CM C4 C5 120.000 3.000
TFM C3 C4 C5 120.000 3.000
TFM C4 C3 H31 120.000 3.000
TFM C4 C3 C2 120.000 3.000
TFM H31 C3 C2 120.000 3.000
TFM C3 C2 H21 120.000 3.000
TFM C3 C2 C1 120.000 3.000
TFM H21 C2 C1 120.000 3.000
TFM C4 C5 H51 120.000 3.000
TFM C4 C5 C6 120.000 3.000
TFM H51 C5 C6 120.000 3.000
TFM C5 C6 H61 120.000 3.000
TFM C5 C6 C1 120.000 3.000
TFM H61 C6 C1 120.000 3.000
TFM C6 C1 N2 120.000 3.000
TFM C6 C1 C2 120.000 3.000
TFM N2 C1 C2 120.000 3.000
TFM C1 N2 C 120.000 3.000
TFM N2 C N1 120.000 3.000
TFM N2 C S 120.000 3.000
TFM N1 C S 120.000 3.000
TFM C N1 HN12 120.000 3.000
TFM C N1 HN11 120.000 3.000
TFM HN12 N1 HN11 120.000 3.000
TFM C S "C1'" 100.009 3.000
TFM S "C1'" "H1'1" 109.500 3.000
TFM S "C1'" "H1'2" 109.500 3.000
TFM S "C1'" "C2'" 109.500 3.000
TFM "H1'1" "C1'" "H1'2" 107.900 3.000
TFM "H1'1" "C1'" "C2'" 109.470 3.000
TFM "H1'2" "C1'" "C2'" 109.470 3.000
TFM "C1'" "C2'" "H2'3" 109.470 3.000
TFM "C1'" "C2'" "H2'2" 109.470 3.000
TFM "C1'" "C2'" "H2'1" 109.470 3.000
TFM "H2'3" "C2'" "H2'2" 109.470 3.000
TFM "H2'3" "C2'" "H2'1" 109.470 3.000
TFM "H2'2" "C2'" "H2'1" 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
TFM var_1 F3 CM C4 C5 -120.012 20.000 1
TFM CONST_1 CM C4 C3 C2 180.000 0.000 0
TFM CONST_2 C4 C3 C2 C1 0.000 0.000 0
TFM CONST_3 CM C4 C5 C6 180.000 0.000 0
TFM CONST_4 C4 C5 C6 C1 0.000 0.000 0
TFM CONST_5 C5 C6 C1 N2 180.000 0.000 0
TFM CONST_6 C6 C1 C2 C3 0.000 0.000 0
TFM var_2 C6 C1 N2 C -56.826 20.000 1
TFM CONST_7 C1 N2 C S 180.000 0.000 0
TFM CONST_8 N2 C N1 HN11 0.000 0.000 0
TFM var_3 N2 C S "C1'" 0.062 20.000 1
TFM var_4 C S "C1'" "C2'" 179.998 20.000 1
TFM var_5 S "C1'" "C2'" "H2'1" 179.988 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
TFM chir_01 CM C4 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
TFM plan-1 N1 0.020
TFM plan-1 C 0.020
TFM plan-1 HN11 0.020
TFM plan-1 HN12 0.020
TFM plan-2 C 0.020
TFM plan-2 N1 0.020
TFM plan-2 S 0.020
TFM plan-2 N2 0.020
TFM plan-2 C1 0.020
TFM plan-2 HN12 0.020
TFM plan-2 HN11 0.020
TFM plan-3 C1 0.020
TFM plan-3 N2 0.020
TFM plan-3 C2 0.020
TFM plan-3 C6 0.020
TFM plan-3 C3 0.020
TFM plan-3 C4 0.020
TFM plan-3 C5 0.020
TFM plan-3 H21 0.020
TFM plan-3 H31 0.020
TFM plan-3 CM 0.020
TFM plan-3 H51 0.020
TFM plan-3 H61 0.020
# ------------------------------------------------------
|
