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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
PFA PFA '[4-(4-HYDROXY-3-ISOPROPYL-PHENOXY)-3' non-polymer 48 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PFA
#
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
PFA O8 O O 0.000 0.000 0.000 0.000
PFA C10 C CR6 0.000 -1.165 -0.082 0.342
PFA N6 N NR16 0.000 -2.101 -0.527 -0.521
PFA HN6 H H 0.000 -1.829 -0.797 -1.488
PFA C17 C CR16 0.000 -1.569 0.301 1.697
PFA H17C H H 0.000 -0.836 0.663 2.407
PFA N3 N NRD6 0.000 -2.825 0.201 2.035
PFA N5 N NR6 0.000 -3.763 -0.266 1.107
PFA C14 C CR6 0.000 -3.387 -0.622 -0.133
PFA O9 O O 0.000 -4.222 -1.025 -0.919
PFA C4 C CR6 0.000 -5.109 -0.370 1.478
PFA C3 C CR16 0.000 -5.862 -1.460 1.062
PFA HC3 H H 0.000 -5.409 -2.228 0.447
PFA C2 C CR6 0.000 -7.187 -1.566 1.432
PFA C19 C CH3 0.000 -8.004 -2.749 0.981
PFA H193 H H 0.000 -9.018 -2.461 0.882
PFA H192 H H 0.000 -7.642 -3.092 0.047
PFA H191 H H 0.000 -7.926 -3.525 1.697
PFA C1 C CR6 0.000 -7.771 -0.576 2.210
PFA C6 C CR6 0.000 -7.021 0.513 2.625
PFA C7 C CH3 0.000 -7.653 1.585 3.475
PFA HC73 H H 0.000 -7.183 2.514 3.279
PFA HC72 H H 0.000 -8.684 1.656 3.244
PFA HC71 H H 0.000 -7.536 1.339 4.498
PFA C5 C CR16 0.000 -5.693 0.617 2.261
PFA HC5 H H 0.000 -5.107 1.467 2.587
PFA O20 O O2 0.000 -9.077 -0.678 2.570
PFA C21 C CR6 0.000 -9.801 -0.059 1.599
PFA C22 C CR16 0.000 -11.185 -0.002 1.696
PFA H22C H H 0.000 -11.687 -0.450 2.544
PFA C24 C CR6 0.000 -11.919 0.626 0.710
PFA C25 C CH1 0.000 -13.421 0.688 0.814
PFA H25C H H 0.000 -13.827 1.223 -0.056
PFA C9 C CH3 0.000 -13.814 1.426 2.095
PFA HC93 H H 0.000 -13.422 2.410 2.071
PFA HC92 H H 0.000 -14.870 1.470 2.169
PFA HC91 H H 0.000 -13.423 0.912 2.935
PFA C8 C CH3 0.000 -13.990 -0.732 0.851
PFA HC83 H H 0.000 -13.719 -1.244 -0.036
PFA HC82 H H 0.000 -13.599 -1.248 1.689
PFA HC81 H H 0.000 -15.046 -0.689 0.924
PFA C26 C CR6 0.000 -11.276 1.194 -0.379
PFA O27 O OH1 0.000 -12.000 1.813 -1.349
PFA H27O H H 0.000 -12.232 1.172 -2.035
PFA C29 C CR16 0.000 -9.893 1.142 -0.472
PFA H29C H H 0.000 -9.391 1.594 -1.318
PFA C31 C CR16 0.000 -9.158 0.514 0.513
PFA H31C H H 0.000 -8.078 0.470 0.438
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
PFA O8 n/a C10 START
PFA C10 O8 C17 .
PFA N6 C10 HN6 .
PFA HN6 N6 . .
PFA C17 C10 N3 .
PFA H17C C17 . .
PFA N3 C17 N5 .
PFA N5 N3 C4 .
PFA C14 N5 O9 .
PFA O9 C14 . .
PFA C4 N5 C3 .
PFA C3 C4 C2 .
PFA HC3 C3 . .
PFA C2 C3 C1 .
PFA C19 C2 H191 .
PFA H193 C19 . .
PFA H192 C19 . .
PFA H191 C19 . .
PFA C1 C2 O20 .
PFA C6 C1 C5 .
PFA C7 C6 HC71 .
PFA HC73 C7 . .
PFA HC72 C7 . .
PFA HC71 C7 . .
PFA C5 C6 HC5 .
PFA HC5 C5 . .
PFA O20 C1 C21 .
PFA C21 O20 C22 .
PFA C22 C21 C24 .
PFA H22C C22 . .
PFA C24 C22 C26 .
PFA C25 C24 C8 .
PFA H25C C25 . .
PFA C9 C25 HC91 .
PFA HC93 C9 . .
PFA HC92 C9 . .
PFA HC91 C9 . .
PFA C8 C25 HC81 .
PFA HC83 C8 . .
PFA HC82 C8 . .
PFA HC81 C8 . .
PFA C26 C24 C29 .
PFA O27 C26 H27O .
PFA H27O O27 . .
PFA C29 C26 C31 .
PFA H29C C29 . .
PFA C31 C29 H31C .
PFA H31C C31 . END
PFA C14 N6 . ADD
PFA C4 C5 . ADD
PFA C21 C31 . 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
PFA O9 C14 double 1.250 0.020
PFA C14 N6 single 1.337 0.020
PFA C14 N5 single 1.410 0.020
PFA N6 C10 single 1.337 0.020
PFA HN6 N6 single 1.040 0.020
PFA C10 O8 double 1.250 0.020
PFA C17 C10 single 1.390 0.020
PFA N5 N3 single 1.400 0.020
PFA C4 N5 single 1.410 0.020
PFA N3 C17 double 1.337 0.020
PFA H17C C17 single 1.083 0.020
PFA C4 C5 double 1.390 0.020
PFA C3 C4 single 1.390 0.020
PFA C5 C6 single 1.390 0.020
PFA HC5 C5 single 1.083 0.020
PFA C7 C6 single 1.506 0.020
PFA C6 C1 double 1.487 0.020
PFA HC71 C7 single 1.059 0.020
PFA HC72 C7 single 1.059 0.020
PFA HC73 C7 single 1.059 0.020
PFA C2 C3 double 1.390 0.020
PFA HC3 C3 single 1.083 0.020
PFA C19 C2 single 1.506 0.020
PFA C1 C2 single 1.487 0.020
PFA H191 C19 single 1.059 0.020
PFA H192 C19 single 1.059 0.020
PFA H193 C19 single 1.059 0.020
PFA O20 C1 single 1.370 0.020
PFA C21 O20 single 1.370 0.020
PFA C21 C31 double 1.390 0.020
PFA C22 C21 single 1.390 0.020
PFA C31 C29 single 1.390 0.020
PFA H31C C31 single 1.083 0.020
PFA C24 C22 double 1.390 0.020
PFA H22C C22 single 1.083 0.020
PFA C25 C24 single 1.480 0.020
PFA C26 C24 single 1.487 0.020
PFA C8 C25 single 1.524 0.020
PFA C9 C25 single 1.524 0.020
PFA H25C C25 single 1.099 0.020
PFA HC81 C8 single 1.059 0.020
PFA HC82 C8 single 1.059 0.020
PFA HC83 C8 single 1.059 0.020
PFA HC91 C9 single 1.059 0.020
PFA HC92 C9 single 1.059 0.020
PFA HC93 C9 single 1.059 0.020
PFA C29 C26 double 1.390 0.020
PFA O27 C26 single 1.362 0.020
PFA H29C C29 single 1.083 0.020
PFA H27O O27 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
PFA O8 C10 N6 120.000 3.000
PFA O8 C10 C17 120.000 3.000
PFA N6 C10 C17 120.000 3.000
PFA C10 N6 HN6 120.000 3.000
PFA C10 N6 C14 120.000 3.000
PFA HN6 N6 C14 120.000 3.000
PFA C10 C17 H17C 120.000 3.000
PFA C10 C17 N3 120.000 3.000
PFA H17C C17 N3 120.000 3.000
PFA C17 N3 N5 120.000 3.000
PFA N3 N5 C14 120.000 3.000
PFA N3 N5 C4 120.000 3.000
PFA C14 N5 C4 120.000 3.000
PFA N5 C14 O9 120.000 3.000
PFA N5 C14 N6 120.000 3.000
PFA O9 C14 N6 120.000 3.000
PFA N5 C4 C3 120.000 3.000
PFA N5 C4 C5 120.000 3.000
PFA C3 C4 C5 120.000 3.000
PFA C4 C3 HC3 120.000 3.000
PFA C4 C3 C2 120.000 3.000
PFA HC3 C3 C2 120.000 3.000
PFA C3 C2 C19 120.000 3.000
PFA C3 C2 C1 120.000 3.000
PFA C19 C2 C1 120.000 3.000
PFA C2 C19 H193 109.470 3.000
PFA C2 C19 H192 109.470 3.000
PFA C2 C19 H191 109.470 3.000
PFA H193 C19 H192 109.470 3.000
PFA H193 C19 H191 109.470 3.000
PFA H192 C19 H191 109.470 3.000
PFA C2 C1 C6 120.000 3.000
PFA C2 C1 O20 120.000 3.000
PFA C6 C1 O20 120.000 3.000
PFA C1 C6 C7 120.000 3.000
PFA C1 C6 C5 120.000 3.000
PFA C7 C6 C5 120.000 3.000
PFA C6 C7 HC73 109.470 3.000
PFA C6 C7 HC72 109.470 3.000
PFA C6 C7 HC71 109.470 3.000
PFA HC73 C7 HC72 109.470 3.000
PFA HC73 C7 HC71 109.470 3.000
PFA HC72 C7 HC71 109.470 3.000
PFA C6 C5 HC5 120.000 3.000
PFA C6 C5 C4 120.000 3.000
PFA HC5 C5 C4 120.000 3.000
PFA C1 O20 C21 120.000 3.000
PFA O20 C21 C22 120.000 3.000
PFA O20 C21 C31 120.000 3.000
PFA C22 C21 C31 120.000 3.000
PFA C21 C22 H22C 120.000 3.000
PFA C21 C22 C24 120.000 3.000
PFA H22C C22 C24 120.000 3.000
PFA C22 C24 C25 120.000 3.000
PFA C22 C24 C26 120.000 3.000
PFA C25 C24 C26 120.000 3.000
PFA C24 C25 H25C 109.470 3.000
PFA C24 C25 C9 109.470 3.000
PFA C24 C25 C8 109.470 3.000
PFA H25C C25 C9 108.340 3.000
PFA H25C C25 C8 108.340 3.000
PFA C9 C25 C8 111.000 3.000
PFA C25 C9 HC93 109.470 3.000
PFA C25 C9 HC92 109.470 3.000
PFA C25 C9 HC91 109.470 3.000
PFA HC93 C9 HC92 109.470 3.000
PFA HC93 C9 HC91 109.470 3.000
PFA HC92 C9 HC91 109.470 3.000
PFA C25 C8 HC83 109.470 3.000
PFA C25 C8 HC82 109.470 3.000
PFA C25 C8 HC81 109.470 3.000
PFA HC83 C8 HC82 109.470 3.000
PFA HC83 C8 HC81 109.470 3.000
PFA HC82 C8 HC81 109.470 3.000
PFA C24 C26 O27 120.000 3.000
PFA C24 C26 C29 120.000 3.000
PFA O27 C26 C29 120.000 3.000
PFA C26 O27 H27O 109.470 3.000
PFA C26 C29 H29C 120.000 3.000
PFA C26 C29 C31 120.000 3.000
PFA H29C C29 C31 120.000 3.000
PFA C29 C31 H31C 120.000 3.000
PFA C29 C31 C21 120.000 3.000
PFA H31C C31 C21 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
PFA CONST_1 O8 C10 N6 C14 180.000 0.000 0
PFA CONST_2 O8 C10 C17 N3 180.000 0.000 0
PFA CONST_3 C10 C17 N3 N5 0.000 0.000 0
PFA CONST_4 C17 N3 N5 C4 180.000 0.000 0
PFA CONST_5 N3 N5 C14 O9 180.000 0.000 0
PFA CONST_6 N5 C14 N6 C10 0.000 0.000 0
PFA CONST_7 N3 N5 C4 C3 180.000 0.000 0
PFA CONST_8 N5 C4 C5 C6 180.000 0.000 0
PFA CONST_9 N5 C4 C3 C2 180.000 0.000 0
PFA CONST_10 C4 C3 C2 C1 0.000 0.000 0
PFA var_1 C3 C2 C19 H191 89.975 20.000 1
PFA CONST_11 C3 C2 C1 O20 180.000 0.000 0
PFA CONST_12 C2 C1 C6 C5 0.000 0.000 0
PFA var_2 C1 C6 C7 HC71 89.993 20.000 1
PFA CONST_13 C1 C6 C5 C4 0.000 0.000 0
PFA var_3 C2 C1 O20 C21 -90.284 20.000 1
PFA var_4 C1 O20 C21 C22 -179.960 20.000 1
PFA CONST_14 O20 C21 C31 C29 180.000 0.000 0
PFA CONST_15 O20 C21 C22 C24 180.000 0.000 0
PFA CONST_16 C21 C22 C24 C26 0.000 0.000 0
PFA var_5 C22 C24 C25 C8 -60.006 20.000 1
PFA var_6 C24 C25 C9 HC91 -59.990 20.000 3
PFA var_7 C24 C25 C8 HC81 179.980 20.000 3
PFA CONST_17 C22 C24 C26 C29 0.000 0.000 0
PFA var_8 C24 C26 O27 H27O -90.559 20.000 1
PFA CONST_18 C24 C26 C29 C31 0.000 0.000 0
PFA CONST_19 C26 C29 C31 C21 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
PFA chir_01 C25 C24 C8 C9 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
PFA plan-1 C14 0.020
PFA plan-1 O9 0.020
PFA plan-1 N6 0.020
PFA plan-1 N5 0.020
PFA plan-1 C10 0.020
PFA plan-1 N3 0.020
PFA plan-1 C17 0.020
PFA plan-1 HN6 0.020
PFA plan-1 O8 0.020
PFA plan-1 C4 0.020
PFA plan-1 H17C 0.020
PFA plan-2 C4 0.020
PFA plan-2 N5 0.020
PFA plan-2 C5 0.020
PFA plan-2 C3 0.020
PFA plan-2 C6 0.020
PFA plan-2 C2 0.020
PFA plan-2 C1 0.020
PFA plan-2 HC5 0.020
PFA plan-2 C7 0.020
PFA plan-2 HC3 0.020
PFA plan-2 C19 0.020
PFA plan-2 O20 0.020
PFA plan-3 C21 0.020
PFA plan-3 O20 0.020
PFA plan-3 C31 0.020
PFA plan-3 C22 0.020
PFA plan-3 C24 0.020
PFA plan-3 C26 0.020
PFA plan-3 C29 0.020
PFA plan-3 H31C 0.020
PFA plan-3 H22C 0.020
PFA plan-3 C25 0.020
PFA plan-3 O27 0.020
PFA plan-3 H29C 0.020
# ------------------------------------------------------
|
