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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
HZH HZH '1,1,1-trifluoro-3-[(2-phenylethyl)su' non-polymer 27 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HZH
#
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
HZH O1 O O 0.000 0.000 0.000 0.000
HZH C10 C C 0.000 -0.549 -1.075 -0.002
HZH C11 C CT 0.000 0.272 -2.340 -0.005
HZH F3 F F 0.000 -0.581 -3.449 -0.008
HZH F1 F F 0.000 1.078 -2.370 -1.147
HZH F2 F F 0.000 1.078 -2.374 1.138
HZH C9 C CH2 0.000 -2.053 -1.154 -0.003
HZH H9 H H 0.000 -2.390 -1.690 0.887
HZH H9A H H 0.000 -2.389 -1.686 -0.896
HZH S S S2 0.000 -2.746 0.523 0.001
HZH C8 C CH2 0.000 -4.536 0.225 0.000
HZH H8 H H 0.000 -4.810 -0.345 0.890
HZH H8A H H 0.000 -4.810 -0.341 -0.892
HZH C7 C CH2 0.000 -5.276 1.564 0.003
HZH H7 H H 0.000 -5.000 2.134 -0.887
HZH H7A H H 0.000 -5.000 2.130 0.895
HZH C6 C CR6 0.000 -6.762 1.317 0.003
HZH C5 C CR16 0.000 -7.444 1.211 -1.195
HZH H5 H H 0.000 -6.911 1.309 -2.132
HZH C3 C CR16 0.000 -8.808 0.980 -1.195
HZH H3 H H 0.000 -9.342 0.891 -2.133
HZH C1 C CR16 0.000 -9.489 0.863 0.002
HZH H1 H H 0.000 -10.557 0.685 0.001
HZH C2 C CR16 0.000 -8.807 0.974 1.199
HZH H2 H H 0.000 -9.341 0.882 2.137
HZH C4 C CR16 0.000 -7.444 1.201 1.199
HZH H4 H H 0.000 -6.910 1.289 2.138
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
HZH O1 n/a C10 START
HZH C10 O1 C9 .
HZH C11 C10 F2 .
HZH F3 C11 . .
HZH F1 C11 . .
HZH F2 C11 . .
HZH C9 C10 S .
HZH H9 C9 . .
HZH H9A C9 . .
HZH S C9 C8 .
HZH C8 S C7 .
HZH H8 C8 . .
HZH H8A C8 . .
HZH C7 C8 C6 .
HZH H7 C7 . .
HZH H7A C7 . .
HZH C6 C7 C5 .
HZH C5 C6 C3 .
HZH H5 C5 . .
HZH C3 C5 C1 .
HZH H3 C3 . .
HZH C1 C3 C2 .
HZH H1 C1 . .
HZH C2 C1 C4 .
HZH H2 C2 . .
HZH C4 C2 H4 .
HZH H4 C4 . END
HZH C6 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
HZH F2 C11 single 1.320 0.020
HZH F1 C11 single 1.320 0.020
HZH F3 C11 single 1.320 0.020
HZH C11 C10 single 1.507 0.020
HZH C10 O1 double 1.220 0.020
HZH C9 C10 single 1.510 0.020
HZH S C9 single 1.762 0.020
HZH C8 S single 1.762 0.020
HZH C7 C8 single 1.524 0.020
HZH C6 C7 single 1.511 0.020
HZH C6 C4 double 1.390 0.020
HZH C5 C6 single 1.390 0.020
HZH C4 C2 single 1.390 0.020
HZH C2 C1 double 1.390 0.020
HZH C1 C3 single 1.390 0.020
HZH C3 C5 double 1.390 0.020
HZH H9 C9 single 1.092 0.020
HZH H9A C9 single 1.092 0.020
HZH H8 C8 single 1.092 0.020
HZH H8A C8 single 1.092 0.020
HZH H7 C7 single 1.092 0.020
HZH H7A C7 single 1.092 0.020
HZH H4 C4 single 1.083 0.020
HZH H2 C2 single 1.083 0.020
HZH H1 C1 single 1.083 0.020
HZH H3 C3 single 1.083 0.020
HZH H5 C5 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
HZH O1 C10 C11 120.500 3.000
HZH O1 C10 C9 120.500 3.000
HZH C11 C10 C9 120.000 3.000
HZH C10 C11 F3 109.470 3.000
HZH C10 C11 F1 109.470 3.000
HZH C10 C11 F2 109.470 3.000
HZH F3 C11 F1 109.470 3.000
HZH F3 C11 F2 109.470 3.000
HZH F1 C11 F2 109.470 3.000
HZH C10 C9 H9 109.470 3.000
HZH C10 C9 H9A 109.470 3.000
HZH C10 C9 S 109.500 3.000
HZH H9 C9 H9A 107.900 3.000
HZH H9 C9 S 109.500 3.000
HZH H9A C9 S 109.500 3.000
HZH C9 S C8 103.021 3.000
HZH S C8 H8 109.500 3.000
HZH S C8 H8A 109.500 3.000
HZH S C8 C7 109.500 3.000
HZH H8 C8 H8A 107.900 3.000
HZH H8 C8 C7 109.470 3.000
HZH H8A C8 C7 109.470 3.000
HZH C8 C7 H7 109.470 3.000
HZH C8 C7 H7A 109.470 3.000
HZH C8 C7 C6 109.470 3.000
HZH H7 C7 H7A 107.900 3.000
HZH H7 C7 C6 109.470 3.000
HZH H7A C7 C6 109.470 3.000
HZH C7 C6 C5 120.000 3.000
HZH C7 C6 C4 120.000 3.000
HZH C5 C6 C4 120.000 3.000
HZH C6 C5 H5 120.000 3.000
HZH C6 C5 C3 120.000 3.000
HZH H5 C5 C3 120.000 3.000
HZH C5 C3 H3 120.000 3.000
HZH C5 C3 C1 120.000 3.000
HZH H3 C3 C1 120.000 3.000
HZH C3 C1 H1 120.000 3.000
HZH C3 C1 C2 120.000 3.000
HZH H1 C1 C2 120.000 3.000
HZH C1 C2 H2 120.000 3.000
HZH C1 C2 C4 120.000 3.000
HZH H2 C2 C4 120.000 3.000
HZH C2 C4 H4 120.000 3.000
HZH C2 C4 C6 120.000 3.000
HZH H4 C4 C6 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
HZH var_1 O1 C10 C11 F2 60.042 20.000 1
HZH var_2 O1 C10 C9 S -0.062 20.000 3
HZH var_3 C10 C9 S C8 -179.973 20.000 1
HZH var_4 C9 S C8 C7 -179.990 20.000 1
HZH var_5 S C8 C7 C6 -179.973 20.000 3
HZH var_6 C8 C7 C6 C5 -90.234 20.000 2
HZH CONST_1 C7 C6 C4 C2 180.000 0.000 0
HZH CONST_2 C7 C6 C5 C3 180.000 0.000 0
HZH CONST_3 C6 C5 C3 C1 0.000 0.000 0
HZH CONST_4 C5 C3 C1 C2 0.000 0.000 0
HZH CONST_5 C3 C1 C2 C4 0.000 0.000 0
HZH CONST_6 C1 C2 C4 C6 0.000 0.000 0
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
HZH chir_01 C11 F2 F1 F3 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
HZH plan-1 C10 0.020
HZH plan-1 C11 0.020
HZH plan-1 O1 0.020
HZH plan-1 C9 0.020
HZH plan-2 C6 0.020
HZH plan-2 C7 0.020
HZH plan-2 C4 0.020
HZH plan-2 C5 0.020
HZH plan-2 C2 0.020
HZH plan-2 C1 0.020
HZH plan-2 C3 0.020
HZH plan-2 H4 0.020
HZH plan-2 H2 0.020
HZH plan-2 H1 0.020
HZH plan-2 H3 0.020
HZH plan-2 H5 0.020
# ------------------------------------------------------
|
