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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
ID2 ID2 '5-IODODEOXYURIDINE ' non-polymer 28 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ID2
#
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
ID2 I I I 0.000 0.000 0.000 0.000
ID2 C5 C CR6 0.000 -1.805 -0.020 1.064
ID2 C4 C CR6 0.000 -1.808 0.131 2.472
ID2 O4 O O 0.000 -0.762 0.277 3.078
ID2 N3 N NR16 0.000 -2.981 0.115 3.137
ID2 HN3 H H 0.000 -2.992 0.221 4.171
ID2 C2 C CR6 0.000 -4.138 -0.039 2.465
ID2 O2 O O 0.000 -5.188 -0.051 3.079
ID2 C6 C CR16 0.000 -2.980 -0.179 0.418
ID2 H6 H H 0.000 -2.997 -0.298 -0.658
ID2 N1 N NR6 0.000 -4.148 -0.189 1.129
ID2 "C1'" C CH1 0.000 -5.423 -0.362 0.429
ID2 "H1'" H H 0.000 -5.245 -0.457 -0.652
ID2 "O4'" O O2 0.000 -6.278 0.764 0.685
ID2 "C2'" C CH2 0.000 -6.147 -1.616 0.953
ID2 "H2'1" H H 0.000 -5.604 -2.088 1.774
ID2 "H2'2" H H 0.000 -6.320 -2.349 0.163
ID2 "C3'" C CH1 0.000 -7.507 -1.082 1.471
ID2 "H3'" H H 0.000 -7.474 -0.921 2.558
ID2 "O3'" O OH1 0.000 -8.571 -1.969 1.122
ID2 "HO3'" H H 0.000 -8.418 -2.831 1.533
ID2 "C4'" C CH1 0.000 -7.632 0.266 0.719
ID2 "H4'" H H 0.000 -8.010 0.107 -0.300
ID2 "C5'" C CH2 0.000 -8.541 1.230 1.486
ID2 "H5'1" H H 0.000 -8.142 1.384 2.491
ID2 "H5'2" H H 0.000 -9.544 0.805 1.556
ID2 "O5'" O OH1 0.000 -8.598 2.480 0.797
ID2 "HO5'" H H 0.000 -9.173 3.088 1.282
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
ID2 I n/a C5 START
ID2 C5 I C6 .
ID2 C4 C5 N3 .
ID2 O4 C4 . .
ID2 N3 C4 C2 .
ID2 HN3 N3 . .
ID2 C2 N3 O2 .
ID2 O2 C2 . .
ID2 C6 C5 N1 .
ID2 H6 C6 . .
ID2 N1 C6 "C1'" .
ID2 "C1'" N1 "C2'" .
ID2 "H1'" "C1'" . .
ID2 "O4'" "C1'" . .
ID2 "C2'" "C1'" "C3'" .
ID2 "H2'1" "C2'" . .
ID2 "H2'2" "C2'" . .
ID2 "C3'" "C2'" "C4'" .
ID2 "H3'" "C3'" . .
ID2 "O3'" "C3'" "HO3'" .
ID2 "HO3'" "O3'" . .
ID2 "C4'" "C3'" "C5'" .
ID2 "H4'" "C4'" . .
ID2 "C5'" "C4'" "O5'" .
ID2 "H5'1" "C5'" . .
ID2 "H5'2" "C5'" . .
ID2 "O5'" "C5'" "HO5'" .
ID2 "HO5'" "O5'" . END
ID2 C2 N1 . ADD
ID2 "C4'" "O4'" . 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
ID2 O2 C2 double 1.250 0.020
ID2 C2 N1 single 1.410 0.020
ID2 C2 N3 single 1.337 0.020
ID2 C4 C5 single 1.487 0.020
ID2 N3 C4 single 1.337 0.020
ID2 O4 C4 double 1.250 0.020
ID2 C6 C5 double 1.390 0.020
ID2 C5 I single 2.090 0.020
ID2 N1 C6 single 1.337 0.020
ID2 H6 C6 single 1.083 0.020
ID2 "O5'" "C5'" single 1.432 0.020
ID2 "HO5'" "O5'" single 0.967 0.020
ID2 "C5'" "C4'" single 1.524 0.020
ID2 "H5'1" "C5'" single 1.092 0.020
ID2 "H5'2" "C5'" single 1.092 0.020
ID2 "C4'" "O4'" single 1.426 0.020
ID2 "C4'" "C3'" single 1.524 0.020
ID2 "H4'" "C4'" single 1.099 0.020
ID2 "O4'" "C1'" single 1.426 0.020
ID2 "C1'" N1 single 1.465 0.020
ID2 "C2'" "C1'" single 1.524 0.020
ID2 "H1'" "C1'" single 1.099 0.020
ID2 HN3 N3 single 1.040 0.020
ID2 "C3'" "C2'" single 1.524 0.020
ID2 "H2'1" "C2'" single 1.092 0.020
ID2 "H2'2" "C2'" single 1.092 0.020
ID2 "O3'" "C3'" single 1.432 0.020
ID2 "H3'" "C3'" single 1.099 0.020
ID2 "HO3'" "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
ID2 I C5 C4 120.000 3.000
ID2 I C5 C6 120.000 3.000
ID2 C4 C5 C6 120.000 3.000
ID2 C5 C4 O4 120.000 3.000
ID2 C5 C4 N3 120.000 3.000
ID2 O4 C4 N3 120.000 3.000
ID2 C4 N3 HN3 120.000 3.000
ID2 C4 N3 C2 120.000 3.000
ID2 HN3 N3 C2 120.000 3.000
ID2 N3 C2 O2 120.000 3.000
ID2 N3 C2 N1 120.000 3.000
ID2 O2 C2 N1 120.000 3.000
ID2 C5 C6 H6 120.000 3.000
ID2 C5 C6 N1 120.000 3.000
ID2 H6 C6 N1 120.000 3.000
ID2 C6 N1 "C1'" 120.000 3.000
ID2 C6 N1 C2 120.000 3.000
ID2 "C1'" N1 C2 120.000 3.000
ID2 N1 "C1'" "H1'" 109.470 3.000
ID2 N1 "C1'" "O4'" 109.470 3.000
ID2 N1 "C1'" "C2'" 109.470 3.000
ID2 "H1'" "C1'" "O4'" 109.470 3.000
ID2 "H1'" "C1'" "C2'" 108.340 3.000
ID2 "O4'" "C1'" "C2'" 109.470 3.000
ID2 "C1'" "O4'" "C4'" 111.800 3.000
ID2 "C1'" "C2'" "H2'1" 109.470 3.000
ID2 "C1'" "C2'" "H2'2" 109.470 3.000
ID2 "C1'" "C2'" "C3'" 111.000 3.000
ID2 "H2'1" "C2'" "H2'2" 107.900 3.000
ID2 "H2'1" "C2'" "C3'" 109.470 3.000
ID2 "H2'2" "C2'" "C3'" 109.470 3.000
ID2 "C2'" "C3'" "H3'" 108.340 3.000
ID2 "C2'" "C3'" "O3'" 109.470 3.000
ID2 "C2'" "C3'" "C4'" 111.000 3.000
ID2 "H3'" "C3'" "O3'" 109.470 3.000
ID2 "H3'" "C3'" "C4'" 108.340 3.000
ID2 "O3'" "C3'" "C4'" 109.470 3.000
ID2 "C3'" "O3'" "HO3'" 109.470 3.000
ID2 "C3'" "C4'" "H4'" 108.340 3.000
ID2 "C3'" "C4'" "C5'" 111.000 3.000
ID2 "C3'" "C4'" "O4'" 109.470 3.000
ID2 "H4'" "C4'" "C5'" 108.340 3.000
ID2 "H4'" "C4'" "O4'" 109.470 3.000
ID2 "C5'" "C4'" "O4'" 109.470 3.000
ID2 "C4'" "C5'" "H5'1" 109.470 3.000
ID2 "C4'" "C5'" "H5'2" 109.470 3.000
ID2 "C4'" "C5'" "O5'" 109.470 3.000
ID2 "H5'1" "C5'" "H5'2" 107.900 3.000
ID2 "H5'1" "C5'" "O5'" 109.470 3.000
ID2 "H5'2" "C5'" "O5'" 109.470 3.000
ID2 "C5'" "O5'" "HO5'" 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
ID2 CONST_1 I C5 C4 N3 180.000 0.000 0
ID2 CONST_2 C5 C4 N3 C2 0.000 0.000 0
ID2 CONST_3 C4 N3 C2 O2 180.000 0.000 0
ID2 CONST_4 N3 C2 N1 C6 0.000 0.000 0
ID2 CONST_5 I C5 C6 N1 180.000 0.000 0
ID2 CONST_6 C5 C6 N1 "C1'" 180.000 0.000 0
ID2 var_1 C6 N1 "C1'" "C2'" 120.612 20.000 1
ID2 var_2 N1 "C1'" "O4'" "C4'" -150.000 20.000 1
ID2 var_3 N1 "C1'" "C2'" "C3'" 120.000 20.000 3
ID2 var_4 "C1'" "C2'" "C3'" "C4'" 30.000 20.000 3
ID2 var_5 "C2'" "C3'" "O3'" "HO3'" 61.329 20.000 1
ID2 var_6 "C2'" "C3'" "C4'" "C5'" -150.000 20.000 3
ID2 var_7 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
ID2 var_8 "C3'" "C4'" "C5'" "O5'" 177.828 20.000 3
ID2 var_9 "C4'" "C5'" "O5'" "HO5'" 179.936 20.000 1
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
ID2 chir_01 "C4'" "C5'" "O4'" "C3'" negativ
ID2 chir_02 "C1'" "O4'" N1 "C2'" negativ
ID2 chir_03 "C3'" "C4'" "C2'" "O3'" positiv
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
ID2 plan-1 C2 0.020
ID2 plan-1 O2 0.020
ID2 plan-1 N1 0.020
ID2 plan-1 N3 0.020
ID2 plan-1 C4 0.020
ID2 plan-1 C5 0.020
ID2 plan-1 C6 0.020
ID2 plan-1 O4 0.020
ID2 plan-1 I 0.020
ID2 plan-1 H6 0.020
ID2 plan-1 "C1'" 0.020
ID2 plan-1 HN3 0.020
# ------------------------------------------------------
|
