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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
CFQ CFQ '1-(2-nitrophenyl)-2,2,2-trifluoroeth' non-polymer 40 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CFQ
#
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
CFQ F3 F F 0.000 0.000 0.000 0.000
CFQ C14 C CT 0.000 -1.053 -0.148 -0.796
CFQ F1 F F 0.000 -1.870 -0.973 -0.150
CFQ F2 F F 0.000 -0.640 -0.791 -1.876
CFQ C6 C CH1 0.000 -1.718 1.208 -1.130
CFQ H6 H H 0.000 -1.890 1.731 -0.180
CFQ O1 O O2 0.000 -0.821 2.017 -1.908
CFQ C5 C CH2 0.000 -0.833 3.442 -1.647
CFQ H5C1 H H 0.000 -0.766 3.593 -0.568
CFQ H5C2 H H 0.000 -1.777 3.850 -2.013
CFQ C4 C CH2 0.000 0.347 4.161 -2.344
CFQ H4C1 H H 0.000 1.168 4.201 -1.626
CFQ H4C2 H H 0.000 0.014 5.175 -2.573
CFQ AS AS AS 1.000 1.044 3.157 -4.226
CFQ C3 C CH3 0.000 -0.616 2.954 -5.721
CFQ H3C3 H H 0.000 -0.451 3.563 -6.594
CFQ H3C2 H H 0.000 -0.728 1.940 -6.065
CFQ H3C1 H H 0.000 -1.567 3.250 -5.311
CFQ C2 C CH3 0.000 1.770 1.100 -3.746
CFQ H2C3 H H 0.000 2.843 1.059 -3.674
CFQ H2C2 H H 0.000 1.380 0.745 -2.808
CFQ H2C1 H H 0.000 1.479 0.385 -4.496
CFQ C1 C CH3 0.000 2.703 4.364 -5.120
CFQ H1C3 H H 0.000 3.311 3.781 -5.790
CFQ H1C2 H H 0.000 2.333 5.203 -5.685
CFQ H1C1 H H 0.000 3.363 4.762 -4.367
CFQ C7 C CR6 0.000 -3.090 1.205 -1.924
CFQ C12 C CR16 0.000 -3.095 0.864 -3.298
CFQ H12 H H 0.000 -2.164 0.601 -3.784
CFQ C11 C CR16 0.000 -4.283 0.861 -4.040
CFQ H11 H H 0.000 -4.261 0.598 -5.090
CFQ C10 C CR16 0.000 -5.487 1.193 -3.437
CFQ H10 H H 0.000 -6.398 1.193 -4.022
CFQ C9 C CR16 0.000 -5.532 1.528 -2.087
CFQ H9 H H 0.000 -6.483 1.780 -1.634
CFQ C8 C CR6 0.000 -4.357 1.544 -1.294
CFQ N2 N N 1.000 -4.565 1.930 0.161
CFQ O3 O O 0.000 -5.664 2.213 0.600
CFQ O2 O OH1 0.000 -3.645 1.984 0.963
CFQ H2 H H 0.000 -2.855 1.702 0.507
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
CFQ F3 n/a C14 START
CFQ C14 F3 C6 .
CFQ F1 C14 . .
CFQ F2 C14 . .
CFQ C6 C14 C7 .
CFQ H6 C6 . .
CFQ O1 C6 C5 .
CFQ C5 O1 C4 .
CFQ H5C1 C5 . .
CFQ H5C2 C5 . .
CFQ C4 C5 AS .
CFQ H4C1 C4 . .
CFQ H4C2 C4 . .
CFQ AS C4 C1 .
CFQ C3 AS H3C1 .
CFQ H3C3 C3 . .
CFQ H3C2 C3 . .
CFQ H3C1 C3 . .
CFQ C2 AS H2C1 .
CFQ H2C3 C2 . .
CFQ H2C2 C2 . .
CFQ H2C1 C2 . .
CFQ C1 AS H1C1 .
CFQ H1C3 C1 . .
CFQ H1C2 C1 . .
CFQ H1C1 C1 . .
CFQ C7 C6 C12 .
CFQ C12 C7 C11 .
CFQ H12 C12 . .
CFQ C11 C12 C10 .
CFQ H11 C11 . .
CFQ C10 C11 C9 .
CFQ H10 C10 . .
CFQ C9 C10 C8 .
CFQ H9 C9 . .
CFQ C8 C9 N2 .
CFQ N2 C8 O2 .
CFQ O3 N2 . .
CFQ O2 N2 H2 .
CFQ H2 O2 . END
CFQ C7 C8 . 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
CFQ C1 AS single 1.962 0.020
CFQ C2 AS single 1.962 0.020
CFQ C3 AS single 1.962 0.020
CFQ AS C4 single 1.962 0.020
CFQ C4 C5 single 1.524 0.020
CFQ C5 O1 single 1.426 0.020
CFQ O1 C6 single 1.426 0.020
CFQ C6 C14 single 1.524 0.020
CFQ C7 C6 single 1.480 0.020
CFQ F1 C14 single 1.320 0.020
CFQ F2 C14 single 1.320 0.020
CFQ C14 F3 single 1.320 0.020
CFQ C7 C8 single 1.487 0.020
CFQ C12 C7 double 1.390 0.020
CFQ C8 C9 double 1.390 0.020
CFQ N2 C8 single 1.400 0.020
CFQ C9 C10 single 1.390 0.020
CFQ C10 C11 double 1.390 0.020
CFQ C11 C12 single 1.390 0.020
CFQ O2 N2 single 1.392 0.020
CFQ O3 N2 double 1.220 0.020
CFQ H1C1 C1 single 1.059 0.020
CFQ H1C2 C1 single 1.059 0.020
CFQ H1C3 C1 single 1.059 0.020
CFQ H2C1 C2 single 1.059 0.020
CFQ H2C2 C2 single 1.059 0.020
CFQ H2C3 C2 single 1.059 0.020
CFQ H3C1 C3 single 1.059 0.020
CFQ H3C2 C3 single 1.059 0.020
CFQ H3C3 C3 single 1.059 0.020
CFQ H4C1 C4 single 1.092 0.020
CFQ H4C2 C4 single 1.092 0.020
CFQ H5C1 C5 single 1.092 0.020
CFQ H5C2 C5 single 1.092 0.020
CFQ H6 C6 single 1.099 0.020
CFQ H12 C12 single 1.083 0.020
CFQ H9 C9 single 1.083 0.020
CFQ H10 C10 single 1.083 0.020
CFQ H11 C11 single 1.083 0.020
CFQ H2 O2 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
CFQ F3 C14 F1 109.470 3.000
CFQ F3 C14 F2 109.470 3.000
CFQ F3 C14 C6 109.470 3.000
CFQ F1 C14 F2 109.470 3.000
CFQ F1 C14 C6 109.470 3.000
CFQ F2 C14 C6 109.470 3.000
CFQ C14 C6 H6 108.340 3.000
CFQ C14 C6 O1 109.470 3.000
CFQ C14 C6 C7 109.470 3.000
CFQ H6 C6 O1 109.470 3.000
CFQ H6 C6 C7 109.470 3.000
CFQ O1 C6 C7 109.470 3.000
CFQ C6 O1 C5 111.800 3.000
CFQ O1 C5 H5C1 109.470 3.000
CFQ O1 C5 H5C2 109.470 3.000
CFQ O1 C5 C4 109.470 3.000
CFQ H5C1 C5 H5C2 107.900 3.000
CFQ H5C1 C5 C4 109.470 3.000
CFQ H5C2 C5 C4 109.470 3.000
CFQ C5 C4 H4C1 109.470 3.000
CFQ C5 C4 H4C2 109.470 3.000
CFQ C5 C4 AS 109.500 3.000
CFQ H4C1 C4 H4C2 107.900 3.000
CFQ H4C1 C4 AS 109.500 3.000
CFQ H4C2 C4 AS 109.500 3.000
CFQ C4 AS C3 109.470 3.000
CFQ C4 AS C2 109.470 3.000
CFQ C4 AS C1 109.470 3.000
CFQ C3 AS C2 109.470 3.000
CFQ C3 AS C1 109.470 3.000
CFQ C2 AS C1 109.470 3.000
CFQ AS C3 H3C3 109.500 3.000
CFQ AS C3 H3C2 109.500 3.000
CFQ AS C3 H3C1 109.500 3.000
CFQ H3C3 C3 H3C2 109.470 3.000
CFQ H3C3 C3 H3C1 109.470 3.000
CFQ H3C2 C3 H3C1 109.470 3.000
CFQ AS C2 H2C3 109.500 3.000
CFQ AS C2 H2C2 109.500 3.000
CFQ AS C2 H2C1 109.500 3.000
CFQ H2C3 C2 H2C2 109.470 3.000
CFQ H2C3 C2 H2C1 109.470 3.000
CFQ H2C2 C2 H2C1 109.470 3.000
CFQ AS C1 H1C3 109.500 3.000
CFQ AS C1 H1C2 109.500 3.000
CFQ AS C1 H1C1 109.500 3.000
CFQ H1C3 C1 H1C2 109.470 3.000
CFQ H1C3 C1 H1C1 109.470 3.000
CFQ H1C2 C1 H1C1 109.470 3.000
CFQ C6 C7 C12 120.000 3.000
CFQ C6 C7 C8 120.000 3.000
CFQ C12 C7 C8 120.000 3.000
CFQ C7 C12 H12 120.000 3.000
CFQ C7 C12 C11 120.000 3.000
CFQ H12 C12 C11 120.000 3.000
CFQ C12 C11 H11 120.000 3.000
CFQ C12 C11 C10 120.000 3.000
CFQ H11 C11 C10 120.000 3.000
CFQ C11 C10 H10 120.000 3.000
CFQ C11 C10 C9 120.000 3.000
CFQ H10 C10 C9 120.000 3.000
CFQ C10 C9 H9 120.000 3.000
CFQ C10 C9 C8 120.000 3.000
CFQ H9 C9 C8 120.000 3.000
CFQ C9 C8 N2 120.000 3.000
CFQ C9 C8 C7 120.000 3.000
CFQ N2 C8 C7 120.000 3.000
CFQ C8 N2 O3 120.000 3.000
CFQ C8 N2 O2 120.000 3.000
CFQ O3 N2 O2 120.000 3.000
CFQ N2 O2 H2 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
CFQ var_1 F3 C14 C6 C7 -172.648 20.000 1
CFQ var_2 C14 C6 O1 C5 -143.308 20.000 1
CFQ var_3 C6 O1 C5 C4 169.269 20.000 1
CFQ var_4 O1 C5 C4 AS 28.775 20.000 3
CFQ var_5 C5 C4 AS C1 178.359 20.000 1
CFQ var_6 C4 AS C3 H3C1 -7.015 20.000 1
CFQ var_7 C4 AS C2 H2C1 140.340 20.000 1
CFQ var_8 C4 AS C1 H1C1 38.928 20.000 1
CFQ var_9 C14 C6 C7 C12 -72.189 20.000 1
CFQ CONST_1 C6 C7 C8 C9 180.000 0.000 0
CFQ CONST_2 C6 C7 C12 C11 180.000 0.000 0
CFQ CONST_3 C7 C12 C11 C10 0.000 0.000 0
CFQ CONST_4 C12 C11 C10 C9 0.000 0.000 0
CFQ CONST_5 C11 C10 C9 C8 0.000 0.000 0
CFQ CONST_6 C10 C9 C8 N2 180.000 0.000 0
CFQ var_10 C9 C8 N2 O2 179.832 20.000 1
CFQ var_11 C8 N2 O2 H2 -3.009 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
CFQ chir_01 C6 O1 C14 C7 positiv
CFQ chir_02 C14 C6 F1 F2 negativ
CFQ chir_03 AS C4 C3 C2 both
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
CFQ plan-1 C7 0.020
CFQ plan-1 C6 0.020
CFQ plan-1 C8 0.020
CFQ plan-1 C12 0.020
CFQ plan-1 C9 0.020
CFQ plan-1 C10 0.020
CFQ plan-1 C11 0.020
CFQ plan-1 N2 0.020
CFQ plan-1 H9 0.020
CFQ plan-1 H10 0.020
CFQ plan-1 H11 0.020
CFQ plan-1 H12 0.020
CFQ plan-2 N2 0.020
CFQ plan-2 C8 0.020
CFQ plan-2 O2 0.020
CFQ plan-2 O3 0.020
# ------------------------------------------------------
|
