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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
DHC DHC 'CAFFEIC ACID ' non-polymer 20 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DHC
#
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
DHC O2 O OC -0.500 0.000 0.000 0.000
DHC C1 C C 0.000 -0.482 -0.575 1.001
DHC O1 O OC -0.500 0.174 -1.261 1.816
DHC C2 C C1 0.000 -1.934 -0.309 1.047
DHC HC2 H H 0.000 -2.395 0.290 0.280
DHC C3 C C1 0.000 -2.685 -0.817 2.049
DHC HC3 H H 0.000 -2.182 -1.417 2.788
DHC "C1'" C CR6 0.000 -4.117 -0.618 2.210
DHC "C6'" C CR16 0.000 -4.894 -0.230 1.120
DHC "H6'" H H 0.000 -4.431 -0.074 0.153
DHC "C5'" C CR16 0.000 -6.267 -0.043 1.273
DHC "H5'" H H 0.000 -6.870 0.259 0.426
DHC "C4'" C CR6 0.000 -6.864 -0.243 2.518
DHC "O4'" O OH1 0.000 -8.206 -0.057 2.655
DHC "H4'" H H 0.000 -8.487 0.685 2.102
DHC "C3'" C CR6 0.000 -6.086 -0.631 3.610
DHC "O3'" O OH1 0.000 -6.658 -0.828 4.830
DHC "H3'" H H 0.000 -7.560 -0.480 4.823
DHC "C2'" C CR16 0.000 -4.713 -0.819 3.455
DHC "H2'" H H 0.000 -4.109 -1.120 4.302
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
DHC O2 n/a C1 START
DHC C1 O2 C2 .
DHC O1 C1 . .
DHC C2 C1 C3 .
DHC HC2 C2 . .
DHC C3 C2 "C1'" .
DHC HC3 C3 . .
DHC "C1'" C3 "C6'" .
DHC "C6'" "C1'" "C5'" .
DHC "H6'" "C6'" . .
DHC "C5'" "C6'" "C4'" .
DHC "H5'" "C5'" . .
DHC "C4'" "C5'" "C3'" .
DHC "O4'" "C4'" "H4'" .
DHC "H4'" "O4'" . .
DHC "C3'" "C4'" "C2'" .
DHC "O3'" "C3'" "H3'" .
DHC "H3'" "O3'" . .
DHC "C2'" "C3'" "H2'" .
DHC "H2'" "C2'" . END
DHC "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
DHC O1 C1 deloc 1.250 0.020
DHC C2 C1 single 1.475 0.020
DHC C1 O2 deloc 1.250 0.020
DHC C3 C2 double 1.330 0.020
DHC HC2 C2 single 1.077 0.020
DHC "C1'" C3 single 1.480 0.020
DHC HC3 C3 single 1.077 0.020
DHC "C1'" "C2'" double 1.390 0.020
DHC "C6'" "C1'" single 1.390 0.020
DHC "C2'" "C3'" single 1.390 0.020
DHC "H2'" "C2'" single 1.083 0.020
DHC "C3'" "C4'" double 1.487 0.020
DHC "O3'" "C3'" single 1.362 0.020
DHC "C4'" "C5'" single 1.390 0.020
DHC "O4'" "C4'" single 1.362 0.020
DHC "C5'" "C6'" double 1.390 0.020
DHC "H5'" "C5'" single 1.083 0.020
DHC "H6'" "C6'" single 1.083 0.020
DHC "H4'" "O4'" single 0.967 0.020
DHC "H3'" "O3'" 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
DHC O2 C1 O1 123.000 3.000
DHC O2 C1 C2 120.000 3.000
DHC O1 C1 C2 120.000 3.000
DHC C1 C2 HC2 120.000 3.000
DHC C1 C2 C3 120.000 3.000
DHC HC2 C2 C3 120.000 3.000
DHC C2 C3 HC3 120.000 3.000
DHC C2 C3 "C1'" 120.000 3.000
DHC HC3 C3 "C1'" 120.000 3.000
DHC C3 "C1'" "C6'" 120.000 3.000
DHC C3 "C1'" "C2'" 120.000 3.000
DHC "C6'" "C1'" "C2'" 120.000 3.000
DHC "C1'" "C6'" "H6'" 120.000 3.000
DHC "C1'" "C6'" "C5'" 120.000 3.000
DHC "H6'" "C6'" "C5'" 120.000 3.000
DHC "C6'" "C5'" "H5'" 120.000 3.000
DHC "C6'" "C5'" "C4'" 120.000 3.000
DHC "H5'" "C5'" "C4'" 120.000 3.000
DHC "C5'" "C4'" "O4'" 120.000 3.000
DHC "C5'" "C4'" "C3'" 120.000 3.000
DHC "O4'" "C4'" "C3'" 120.000 3.000
DHC "C4'" "O4'" "H4'" 109.470 3.000
DHC "C4'" "C3'" "O3'" 120.000 3.000
DHC "C4'" "C3'" "C2'" 120.000 3.000
DHC "O3'" "C3'" "C2'" 120.000 3.000
DHC "C3'" "O3'" "H3'" 109.470 3.000
DHC "C3'" "C2'" "H2'" 120.000 3.000
DHC "C3'" "C2'" "C1'" 120.000 3.000
DHC "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
DHC var_1 O2 C1 C2 C3 -179.434 20.000 1
DHC CONST_1 C1 C2 C3 "C1'" 179.505 0.000 0
DHC var_2 C2 C3 "C1'" "C6'" 19.999 20.000 1
DHC CONST_2 C3 "C1'" "C2'" "C3'" 180.000 0.000 0
DHC CONST_3 C3 "C1'" "C6'" "C5'" 180.000 0.000 0
DHC CONST_4 "C1'" "C6'" "C5'" "C4'" 0.000 0.000 0
DHC CONST_5 "C6'" "C5'" "C4'" "C3'" 0.000 0.000 0
DHC var_3 "C5'" "C4'" "O4'" "H4'" -36.443 20.000 1
DHC CONST_6 "C5'" "C4'" "C3'" "C2'" 0.000 0.000 0
DHC var_4 "C4'" "C3'" "O3'" "H3'" -12.038 20.000 1
DHC CONST_7 "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
DHC plan-1 C1 0.020
DHC plan-1 O1 0.020
DHC plan-1 C2 0.020
DHC plan-1 O2 0.020
DHC plan-1 HC2 0.020
DHC plan-2 C2 0.020
DHC plan-2 C1 0.020
DHC plan-2 C3 0.020
DHC plan-2 HC2 0.020
DHC plan-2 "C1'" 0.020
DHC plan-2 HC3 0.020
DHC plan-3 "C1'" 0.020
DHC plan-3 C3 0.020
DHC plan-3 "C2'" 0.020
DHC plan-3 "C6'" 0.020
DHC plan-3 "C3'" 0.020
DHC plan-3 "C4'" 0.020
DHC plan-3 "C5'" 0.020
DHC plan-3 "H2'" 0.020
DHC plan-3 "O3'" 0.020
DHC plan-3 "O4'" 0.020
DHC plan-3 "H5'" 0.020
DHC plan-3 "H6'" 0.020
DHC plan-3 HC3 0.020
# ------------------------------------------------------
|
