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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
OPP OPP '1-[PYRROL-1-YL-2,5-DIONE-METHOXYMETH' non-polymer 25 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OPP
#
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
OPP "O4'" O O 0.000 0.000 0.000 0.000
OPP "C4'" C CR5 0.000 0.094 -0.455 1.121
OPP "C3'" C CR15 0.000 1.354 -0.667 1.866
OPP "H3'" H H 0.000 2.356 -0.448 1.517
OPP "C2'" C CR15 0.000 1.018 -1.184 3.059
OPP "H2'" H H 0.000 1.696 -1.466 3.855
OPP "C1'" C CR5 0.000 -0.457 -1.295 3.076
OPP "O1'" O O 0.000 -1.126 -1.722 3.994
OPP "N'" N NR5 0.000 -0.931 -0.843 1.900
OPP "C5'" C CH2 0.000 -2.345 -0.787 1.525
OPP "H5'1" H H 0.000 -2.885 -1.593 2.027
OPP "H5'2" H H 0.000 -2.439 -0.907 0.443
OPP O O O2 0.000 -2.893 0.472 1.916
OPP C5 C CH2 0.000 -2.709 1.362 0.814
OPP H51 H H 0.000 -1.812 1.076 0.262
OPP H52 H H 0.000 -2.595 2.382 1.187
OPP N N NR5 0.000 -3.873 1.291 -0.072
OPP C4 C CR5 0.000 -4.972 2.059 0.030
OPP O4 O O 0.000 -5.165 2.917 0.867
OPP C3 C CR15 0.000 -5.910 1.677 -1.048
OPP H3 H H 0.000 -6.887 2.106 -1.237
OPP C2 C CR15 0.000 -5.317 0.697 -1.748
OPP H2 H H 0.000 -5.724 0.182 -2.610
OPP C1 C CR5 0.000 -4.003 0.455 -1.115
OPP O1 O O 0.000 -3.182 -0.364 -1.475
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
OPP "O4'" n/a "C4'" START
OPP "C4'" "O4'" "N'" .
OPP "C3'" "C4'" "C2'" .
OPP "H3'" "C3'" . .
OPP "C2'" "C3'" "C1'" .
OPP "H2'" "C2'" . .
OPP "C1'" "C2'" "O1'" .
OPP "O1'" "C1'" . .
OPP "N'" "C4'" "C5'" .
OPP "C5'" "N'" O .
OPP "H5'1" "C5'" . .
OPP "H5'2" "C5'" . .
OPP O "C5'" C5 .
OPP C5 O N .
OPP H51 C5 . .
OPP H52 C5 . .
OPP N C5 C4 .
OPP C4 N C3 .
OPP O4 C4 . .
OPP C3 C4 C2 .
OPP H3 C3 . .
OPP C2 C3 C1 .
OPP H2 C2 . .
OPP C1 C2 O1 .
OPP O1 C1 . END
OPP N C1 . ADD
OPP "N'" "C1'" . 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
OPP N C1 single 1.337 0.020
OPP C4 N single 1.337 0.020
OPP N C5 single 1.462 0.020
OPP O1 C1 double 1.285 0.020
OPP C1 C2 single 1.387 0.020
OPP C2 C3 double 1.380 0.020
OPP H2 C2 single 1.083 0.020
OPP C3 C4 single 1.387 0.020
OPP H3 C3 single 1.083 0.020
OPP O4 C4 double 1.285 0.020
OPP C5 O single 1.426 0.020
OPP H51 C5 single 1.092 0.020
OPP H52 C5 single 1.092 0.020
OPP O "C5'" single 1.426 0.020
OPP "C5'" "N'" single 1.462 0.020
OPP "H5'1" "C5'" single 1.092 0.020
OPP "H5'2" "C5'" single 1.092 0.020
OPP "N'" "C1'" single 1.337 0.020
OPP "N'" "C4'" single 1.337 0.020
OPP "O1'" "C1'" double 1.285 0.020
OPP "C1'" "C2'" single 1.387 0.020
OPP "C2'" "C3'" double 1.380 0.020
OPP "H2'" "C2'" single 1.083 0.020
OPP "C3'" "C4'" single 1.387 0.020
OPP "H3'" "C3'" single 1.083 0.020
OPP "C4'" "O4'" double 1.285 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
OPP "O4'" "C4'" "C3'" 108.000 3.000
OPP "O4'" "C4'" "N'" 108.000 3.000
OPP "C3'" "C4'" "N'" 108.000 3.000
OPP "C4'" "C3'" "H3'" 126.000 3.000
OPP "C4'" "C3'" "C2'" 108.000 3.000
OPP "H3'" "C3'" "C2'" 126.000 3.000
OPP "C3'" "C2'" "H2'" 126.000 3.000
OPP "C3'" "C2'" "C1'" 108.000 3.000
OPP "H2'" "C2'" "C1'" 126.000 3.000
OPP "C2'" "C1'" "O1'" 108.000 3.000
OPP "C2'" "C1'" "N'" 108.000 3.000
OPP "O1'" "C1'" "N'" 108.000 3.000
OPP "C4'" "N'" "C5'" 126.000 3.000
OPP "C4'" "N'" "C1'" 108.000 3.000
OPP "C5'" "N'" "C1'" 126.000 3.000
OPP "N'" "C5'" "H5'1" 109.500 3.000
OPP "N'" "C5'" "H5'2" 109.500 3.000
OPP "N'" "C5'" O 109.500 3.000
OPP "H5'1" "C5'" "H5'2" 107.900 3.000
OPP "H5'1" "C5'" O 109.470 3.000
OPP "H5'2" "C5'" O 109.470 3.000
OPP "C5'" O C5 111.800 3.000
OPP O C5 H51 109.470 3.000
OPP O C5 H52 109.470 3.000
OPP O C5 N 109.500 3.000
OPP H51 C5 H52 107.900 3.000
OPP H51 C5 N 109.500 3.000
OPP H52 C5 N 109.500 3.000
OPP C5 N C4 126.000 3.000
OPP C5 N C1 126.000 3.000
OPP C4 N C1 108.000 3.000
OPP N C4 O4 108.000 3.000
OPP N C4 C3 108.000 3.000
OPP O4 C4 C3 108.000 3.000
OPP C4 C3 H3 126.000 3.000
OPP C4 C3 C2 108.000 3.000
OPP H3 C3 C2 126.000 3.000
OPP C3 C2 H2 126.000 3.000
OPP C3 C2 C1 108.000 3.000
OPP H2 C2 C1 126.000 3.000
OPP C2 C1 O1 108.000 3.000
OPP C2 C1 N 108.000 3.000
OPP O1 C1 N 108.000 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
OPP CONST_1 "O4'" "C4'" "C3'" "C2'" 180.000 0.000 0
OPP CONST_2 "C4'" "C3'" "C2'" "C1'" 0.000 0.000 0
OPP CONST_3 "C3'" "C2'" "C1'" "O1'" 180.000 0.000 0
OPP CONST_4 "O4'" "C4'" "N'" "C5'" 0.000 0.000 0
OPP CONST_5 "C4'" "N'" "C1'" "C2'" 0.000 0.000 0
OPP var_1 "C4'" "N'" "C5'" O -90.287 20.000 1
OPP var_2 "N'" "C5'" O C5 89.972 20.000 1
OPP var_3 "C5'" O C5 N 90.031 20.000 1
OPP var_4 O C5 N C4 89.990 20.000 1
OPP CONST_6 C5 N C1 C2 180.000 0.000 0
OPP CONST_7 C5 N C4 C3 180.000 0.000 0
OPP CONST_8 N C4 C3 C2 0.000 0.000 0
OPP CONST_9 C4 C3 C2 C1 0.000 0.000 0
OPP CONST_10 C3 C2 C1 O1 180.000 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
OPP plan-1 N 0.020
OPP plan-1 C1 0.020
OPP plan-1 C4 0.020
OPP plan-1 C5 0.020
OPP plan-1 C2 0.020
OPP plan-1 C3 0.020
OPP plan-1 O1 0.020
OPP plan-1 H2 0.020
OPP plan-1 H3 0.020
OPP plan-1 O4 0.020
OPP plan-2 "N'" 0.020
OPP plan-2 "C5'" 0.020
OPP plan-2 "C1'" 0.020
OPP plan-2 "C4'" 0.020
OPP plan-2 "C2'" 0.020
OPP plan-2 "C3'" 0.020
OPP plan-2 "O1'" 0.020
OPP plan-2 "H2'" 0.020
OPP plan-2 "H3'" 0.020
OPP plan-2 "O4'" 0.020
# ------------------------------------------------------
|
