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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
CFH CFH '1,1,1,3,3,3-hexafluoropropan-2-ol ' non-polymer 12 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CFH
#
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
CFH F9 F F 0.000 0.000 0.000 0.000
CFH C3 C CT 0.000 -0.714 -0.126 -1.196
CFH F10 F F 0.000 -0.893 -1.480 -1.492
CFH F8 F F 0.000 -0.001 0.488 -2.231
CFH C2 C CH1 0.000 -2.079 0.550 -1.048
CFH H2 H H 0.000 -2.640 0.452 -1.988
CFH O4 O OH1 0.000 -1.895 1.934 -0.745
CFH HO4 H H 0.000 -1.402 2.019 0.082
CFH C1 C CT 0.000 -2.859 -0.122 0.084
CFH F7 F F 0.000 -4.107 0.496 0.219
CFH F5 F F 0.000 -2.145 0.004 1.280
CFH F6 F F 0.000 -3.039 -1.476 -0.212
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
CFH F9 n/a C3 START
CFH C3 F9 C2 .
CFH F10 C3 . .
CFH F8 C3 . .
CFH C2 C3 C1 .
CFH H2 C2 . .
CFH O4 C2 HO4 .
CFH HO4 O4 . .
CFH C1 C2 F6 .
CFH F7 C1 . .
CFH F5 C1 . .
CFH F6 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
CFH F7 C1 single 1.320 0.020
CFH F5 C1 single 1.320 0.020
CFH F6 C1 single 1.320 0.020
CFH C1 C2 single 1.524 0.020
CFH O4 C2 single 1.432 0.020
CFH C2 C3 single 1.524 0.020
CFH F10 C3 single 1.320 0.020
CFH F8 C3 single 1.320 0.020
CFH C3 F9 single 1.320 0.020
CFH H2 C2 single 1.099 0.020
CFH HO4 O4 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
CFH F9 C3 F10 109.470 3.000
CFH F9 C3 F8 109.470 3.000
CFH F9 C3 C2 109.470 3.000
CFH F10 C3 F8 109.470 3.000
CFH F10 C3 C2 109.470 3.000
CFH F8 C3 C2 109.470 3.000
CFH C3 C2 H2 108.340 3.000
CFH C3 C2 O4 109.470 3.000
CFH C3 C2 C1 109.500 3.000
CFH H2 C2 O4 109.470 3.000
CFH H2 C2 C1 108.340 3.000
CFH O4 C2 C1 109.470 3.000
CFH C2 O4 HO4 109.470 3.000
CFH C2 C1 F7 109.470 3.000
CFH C2 C1 F5 109.470 3.000
CFH C2 C1 F6 109.470 3.000
CFH F7 C1 F5 109.470 3.000
CFH F7 C1 F6 109.470 3.000
CFH F5 C1 F6 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
CFH var_1 F9 C3 C2 C1 -60.064 20.000 1
CFH var_2 C3 C2 O4 HO4 -59.985 20.000 1
CFH var_3 C3 C2 C1 F6 -59.970 20.000 1
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
CFH chir_01 C1 F7 F5 F6 negativ
CFH chir_02 C2 C1 O4 C3 negativ
CFH chir_03 C3 C2 F10 F8 negativ
# ------------------------------------------------------
|
