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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
PAC PAC '2-PHENYLACETIC ACID ' non-polymer 17 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PAC
#
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
PAC O2 O OC -0.500 0.000 0.000 0.000
PAC C1 C C 0.000 -1.186 0.171 -0.358
PAC O1 O OC -0.500 -1.637 1.331 -0.492
PAC C2 C CH2 0.000 -2.072 -1.016 -0.629
PAC H21 H H 0.000 -2.155 -1.622 0.276
PAC H22 H H 0.000 -1.638 -1.618 -1.430
PAC "C1'" C CR6 0.000 -3.441 -0.539 -1.042
PAC "C6'" C CR16 0.000 -4.416 -0.328 -0.085
PAC "H6'" H H 0.000 -4.197 -0.508 0.961
PAC "C5'" C CR16 0.000 -5.670 0.114 -0.464
PAC "H5'" H H 0.000 -6.433 0.285 0.286
PAC "C4'" C CR16 0.000 -5.951 0.336 -1.798
PAC "H4'" H H 0.000 -6.934 0.679 -2.095
PAC "C3'" C CR16 0.000 -4.977 0.120 -2.754
PAC "H3'" H H 0.000 -5.197 0.293 -3.800
PAC "C2'" C CR16 0.000 -3.721 -0.318 -2.376
PAC "H2'" H H 0.000 -2.958 -0.487 -3.125
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
PAC O2 n/a C1 START
PAC C1 O2 C2 .
PAC O1 C1 . .
PAC C2 C1 "C1'" .
PAC H21 C2 . .
PAC H22 C2 . .
PAC "C1'" C2 "C6'" .
PAC "C6'" "C1'" "C5'" .
PAC "H6'" "C6'" . .
PAC "C5'" "C6'" "C4'" .
PAC "H5'" "C5'" . .
PAC "C4'" "C5'" "C3'" .
PAC "H4'" "C4'" . .
PAC "C3'" "C4'" "C2'" .
PAC "H3'" "C3'" . .
PAC "C2'" "C3'" "H2'" .
PAC "H2'" "C2'" . END
PAC "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
PAC C2 C1 single 1.510 0.020
PAC O1 C1 deloc 1.250 0.020
PAC C1 O2 deloc 1.250 0.020
PAC "C1'" C2 single 1.511 0.020
PAC H21 C2 single 1.092 0.020
PAC H22 C2 single 1.092 0.020
PAC "C1'" "C2'" double 1.390 0.020
PAC "C6'" "C1'" single 1.390 0.020
PAC "C2'" "C3'" single 1.390 0.020
PAC "H2'" "C2'" single 1.083 0.020
PAC "C3'" "C4'" double 1.390 0.020
PAC "H3'" "C3'" single 1.083 0.020
PAC "C4'" "C5'" single 1.390 0.020
PAC "H4'" "C4'" single 1.083 0.020
PAC "C5'" "C6'" double 1.390 0.020
PAC "H5'" "C5'" single 1.083 0.020
PAC "H6'" "C6'" 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
PAC O2 C1 O1 123.000 3.000
PAC O2 C1 C2 118.500 3.000
PAC O1 C1 C2 118.500 3.000
PAC C1 C2 H21 109.470 3.000
PAC C1 C2 H22 109.470 3.000
PAC C1 C2 "C1'" 109.470 3.000
PAC H21 C2 H22 107.900 3.000
PAC H21 C2 "C1'" 109.470 3.000
PAC H22 C2 "C1'" 109.470 3.000
PAC C2 "C1'" "C6'" 120.000 3.000
PAC C2 "C1'" "C2'" 120.000 3.000
PAC "C6'" "C1'" "C2'" 120.000 3.000
PAC "C1'" "C6'" "H6'" 120.000 3.000
PAC "C1'" "C6'" "C5'" 120.000 3.000
PAC "H6'" "C6'" "C5'" 120.000 3.000
PAC "C6'" "C5'" "H5'" 120.000 3.000
PAC "C6'" "C5'" "C4'" 120.000 3.000
PAC "H5'" "C5'" "C4'" 120.000 3.000
PAC "C5'" "C4'" "H4'" 120.000 3.000
PAC "C5'" "C4'" "C3'" 120.000 3.000
PAC "H4'" "C4'" "C3'" 120.000 3.000
PAC "C4'" "C3'" "H3'" 120.000 3.000
PAC "C4'" "C3'" "C2'" 120.000 3.000
PAC "H3'" "C3'" "C2'" 120.000 3.000
PAC "C3'" "C2'" "H2'" 120.000 3.000
PAC "C3'" "C2'" "C1'" 120.000 3.000
PAC "H2'" "C2'" "C1'" 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
PAC var_1 O2 C1 C2 "C1'" -179.945 20.000 3
PAC var_2 C1 C2 "C1'" "C6'" -90.248 20.000 2
PAC CONST_1 C2 "C1'" "C2'" "C3'" 180.000 0.000 0
PAC CONST_2 C2 "C1'" "C6'" "C5'" 180.000 0.000 0
PAC CONST_3 "C1'" "C6'" "C5'" "C4'" 0.000 0.000 0
PAC CONST_4 "C6'" "C5'" "C4'" "C3'" 0.000 0.000 0
PAC CONST_5 "C5'" "C4'" "C3'" "C2'" 0.000 0.000 0
PAC CONST_6 "C4'" "C3'" "C2'" "C1'" 0.000 0.000 0
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
PAC plan-1 C1 0.020
PAC plan-1 C2 0.020
PAC plan-1 O1 0.020
PAC plan-1 O2 0.020
PAC plan-2 "C1'" 0.020
PAC plan-2 C2 0.020
PAC plan-2 "C2'" 0.020
PAC plan-2 "C6'" 0.020
PAC plan-2 "C3'" 0.020
PAC plan-2 "C4'" 0.020
PAC plan-2 "C5'" 0.020
PAC plan-2 "H2'" 0.020
PAC plan-2 "H3'" 0.020
PAC plan-2 "H4'" 0.020
PAC plan-2 "H5'" 0.020
PAC plan-2 "H6'" 0.020
# ------------------------------------------------------
|
