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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
PFL PFL '2,6-BIS(1-METHYLETHYL)PHENOL ' non-polymer 31 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PFL
#
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
PFL O1 O OH1 0.000 0.000 0.000 0.000
PFL HO1 H H 0.000 0.303 -0.918 0.004
PFL C1 C CR6 0.000 -1.359 0.028 0.000
PFL C6 C CR6 0.000 -2.053 0.048 1.200
PFL C10 C CH1 0.000 -1.303 0.033 2.507
PFL H10 H H 0.000 -0.222 0.011 2.309
PFL C12 C CH3 0.000 -1.698 -1.207 3.308
PFL H123 H H 0.000 -1.460 -2.078 2.753
PFL H122 H H 0.000 -1.170 -1.219 4.226
PFL H121 H H 0.000 -2.740 -1.187 3.501
PFL C11 C CH3 0.000 -1.648 1.290 3.308
PFL H113 H H 0.000 -1.374 2.150 2.753
PFL H112 H H 0.000 -2.690 1.312 3.500
PFL H111 H H 0.000 -1.120 1.280 4.227
PFL C5 C CR16 0.000 -3.434 0.077 1.198
PFL HC5 H H 0.000 -3.976 0.088 2.135
PFL C4 C CR16 0.000 -4.124 0.091 0.000
PFL HC4 H H 0.000 -5.206 0.113 0.000
PFL C3 C CR16 0.000 -3.434 0.078 -1.198
PFL HC3 H H 0.000 -3.976 0.091 -2.135
PFL C2 C CR6 0.000 -2.053 0.048 -1.200
PFL C7 C CH1 0.000 -1.303 0.033 -2.507
PFL HC7 H H 0.000 -0.222 0.011 -2.308
PFL C9 C CH3 0.000 -1.647 1.288 -3.309
PFL H93 H H 0.000 -1.372 2.149 -2.755
PFL H92 H H 0.000 -1.120 1.278 -4.228
PFL H91 H H 0.000 -2.689 1.311 -3.501
PFL C8 C CH3 0.000 -1.698 -1.208 -3.308
PFL H83 H H 0.000 -1.459 -2.079 -2.754
PFL H82 H H 0.000 -2.740 -1.189 -3.500
PFL H81 H H 0.000 -1.171 -1.220 -4.227
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
PFL O1 n/a C1 START
PFL HO1 O1 . .
PFL C1 O1 C6 .
PFL C6 C1 C5 .
PFL C10 C6 C11 .
PFL H10 C10 . .
PFL C12 C10 H121 .
PFL H123 C12 . .
PFL H122 C12 . .
PFL H121 C12 . .
PFL C11 C10 H111 .
PFL H113 C11 . .
PFL H112 C11 . .
PFL H111 C11 . .
PFL C5 C6 C4 .
PFL HC5 C5 . .
PFL C4 C5 C3 .
PFL HC4 C4 . .
PFL C3 C4 C2 .
PFL HC3 C3 . .
PFL C2 C3 C7 .
PFL C7 C2 C8 .
PFL HC7 C7 . .
PFL C9 C7 H91 .
PFL H93 C9 . .
PFL H92 C9 . .
PFL H91 C9 . .
PFL C8 C7 H81 .
PFL H83 C8 . .
PFL H82 C8 . .
PFL H81 C8 . END
PFL 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
PFL C1 O1 single 1.362 0.020
PFL HO1 O1 single 0.967 0.020
PFL C1 C2 double 1.487 0.020
PFL C6 C1 single 1.487 0.020
PFL C2 C3 single 1.390 0.020
PFL C7 C2 single 1.480 0.020
PFL C5 C6 double 1.390 0.020
PFL C10 C6 single 1.480 0.020
PFL C3 C4 double 1.390 0.020
PFL HC3 C3 single 1.083 0.020
PFL C8 C7 single 1.524 0.020
PFL C9 C7 single 1.524 0.020
PFL HC7 C7 single 1.099 0.020
PFL C4 C5 single 1.390 0.020
PFL HC4 C4 single 1.083 0.020
PFL HC5 C5 single 1.083 0.020
PFL C11 C10 single 1.524 0.020
PFL C12 C10 single 1.524 0.020
PFL H10 C10 single 1.099 0.020
PFL H81 C8 single 1.059 0.020
PFL H82 C8 single 1.059 0.020
PFL H83 C8 single 1.059 0.020
PFL H91 C9 single 1.059 0.020
PFL H92 C9 single 1.059 0.020
PFL H93 C9 single 1.059 0.020
PFL H111 C11 single 1.059 0.020
PFL H112 C11 single 1.059 0.020
PFL H113 C11 single 1.059 0.020
PFL H121 C12 single 1.059 0.020
PFL H122 C12 single 1.059 0.020
PFL H123 C12 single 1.059 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
PFL HO1 O1 C1 109.470 3.000
PFL O1 C1 C6 120.000 3.000
PFL O1 C1 C2 120.000 3.000
PFL C6 C1 C2 120.000 3.000
PFL C1 C6 C10 120.000 3.000
PFL C1 C6 C5 120.000 3.000
PFL C10 C6 C5 120.000 3.000
PFL C6 C10 H10 109.470 3.000
PFL C6 C10 C12 109.470 3.000
PFL C6 C10 C11 109.470 3.000
PFL H10 C10 C12 108.340 3.000
PFL H10 C10 C11 108.340 3.000
PFL C12 C10 C11 111.000 3.000
PFL C10 C12 H123 109.470 3.000
PFL C10 C12 H122 109.470 3.000
PFL C10 C12 H121 109.470 3.000
PFL H123 C12 H122 109.470 3.000
PFL H123 C12 H121 109.470 3.000
PFL H122 C12 H121 109.470 3.000
PFL C10 C11 H113 109.470 3.000
PFL C10 C11 H112 109.470 3.000
PFL C10 C11 H111 109.470 3.000
PFL H113 C11 H112 109.470 3.000
PFL H113 C11 H111 109.470 3.000
PFL H112 C11 H111 109.470 3.000
PFL C6 C5 HC5 120.000 3.000
PFL C6 C5 C4 120.000 3.000
PFL HC5 C5 C4 120.000 3.000
PFL C5 C4 HC4 120.000 3.000
PFL C5 C4 C3 120.000 3.000
PFL HC4 C4 C3 120.000 3.000
PFL C4 C3 HC3 120.000 3.000
PFL C4 C3 C2 120.000 3.000
PFL HC3 C3 C2 120.000 3.000
PFL C3 C2 C7 120.000 3.000
PFL C3 C2 C1 120.000 3.000
PFL C7 C2 C1 120.000 3.000
PFL C2 C7 HC7 109.470 3.000
PFL C2 C7 C9 109.470 3.000
PFL C2 C7 C8 109.470 3.000
PFL HC7 C7 C9 108.340 3.000
PFL HC7 C7 C8 108.340 3.000
PFL C9 C7 C8 111.000 3.000
PFL C7 C9 H93 109.470 3.000
PFL C7 C9 H92 109.470 3.000
PFL C7 C9 H91 109.470 3.000
PFL H93 C9 H92 109.470 3.000
PFL H93 C9 H91 109.470 3.000
PFL H92 C9 H91 109.470 3.000
PFL C7 C8 H83 109.470 3.000
PFL C7 C8 H82 109.470 3.000
PFL C7 C8 H81 109.470 3.000
PFL H83 C8 H82 109.470 3.000
PFL H83 C8 H81 109.470 3.000
PFL H82 C8 H81 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
PFL var_1 HO1 O1 C1 C6 90.004 20.000 1
PFL CONST_1 O1 C1 C2 C3 180.000 0.000 0
PFL CONST_2 O1 C1 C6 C5 180.000 0.000 0
PFL var_2 C1 C6 C10 C11 120.219 20.000 1
PFL var_3 C6 C10 C12 H121 -60.087 20.000 3
PFL var_4 C6 C10 C11 H111 -179.953 20.000 3
PFL CONST_3 C1 C6 C5 C4 0.000 0.000 0
PFL CONST_4 C6 C5 C4 C3 0.000 0.000 0
PFL CONST_5 C5 C4 C3 C2 0.000 0.000 0
PFL CONST_6 C4 C3 C2 C7 180.000 0.000 0
PFL var_5 C3 C2 C7 C8 -60.142 20.000 1
PFL var_6 C2 C7 C9 H91 -59.997 20.000 3
PFL var_7 C2 C7 C8 H81 -179.973 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
PFL chir_01 C7 C2 C8 C9 negativ
PFL chir_02 C10 C6 C11 C12 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
PFL plan-1 C1 0.020
PFL plan-1 O1 0.020
PFL plan-1 C2 0.020
PFL plan-1 C6 0.020
PFL plan-1 C3 0.020
PFL plan-1 C4 0.020
PFL plan-1 C5 0.020
PFL plan-1 C7 0.020
PFL plan-1 C10 0.020
PFL plan-1 HC3 0.020
PFL plan-1 HC4 0.020
PFL plan-1 HC5 0.020
# ------------------------------------------------------
|
