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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
UNG UNG '"4-O-(4-DEOXY-BETA-L-THREO-HEX-4-ENO' non-polymer 38 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_UNG
#
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
UNG OAN O OC -0.500 0.000 0.000 0.000
UNG C6 C C 0.000 0.146 -0.223 1.222
UNG O6 O OC -0.500 1.006 -0.975 1.732
UNG C5 C C 0.000 -0.851 0.534 1.982
UNG C4 C C1 0.000 -0.845 0.415 3.318
UNG H4C1 H H 0.000 -0.149 -0.267 3.778
UNG C3 C CH1 0.000 -1.777 1.202 4.191
UNG H3 H H 0.000 -1.202 1.686 4.993
UNG O3 O OH1 0.000 -2.729 0.311 4.765
UNG HB H H 0.000 -2.351 -0.578 4.807
UNG C2 C CH1 0.000 -2.521 2.272 3.386
UNG H2 H H 0.000 -3.439 2.559 3.919
UNG O2 O OH1 0.000 -1.682 3.418 3.230
UNG HA H H 0.000 -1.193 3.573 4.050
UNG O5 O O2 0.000 -1.722 1.321 1.263
UNG C1 C CH1 0.000 -2.882 1.737 1.995
UNG H1 H H 0.000 -3.553 0.874 2.113
UNG O1 O O2 0.000 -3.575 2.761 1.284
UNG "C4'" C CH1 0.000 -3.954 2.316 -0.022
UNG "H4'" H H 0.000 -3.626 1.278 -0.171
UNG "C3'" C CH1 0.000 -3.299 3.221 -1.071
UNG "H3'" H H 0.000 -3.506 2.820 -2.073
UNG "O3'" O OH1 0.000 -1.891 3.233 -0.853
UNG HE H H 0.000 -1.680 2.685 -0.086
UNG "C2'" C CH1 0.000 -3.869 4.639 -0.970
UNG "H2'" H H 0.000 -3.558 5.078 -0.011
UNG "O2'" O OH1 0.000 -3.374 5.453 -2.028
UNG HD H H 0.000 -3.903 6.260 -2.085
UNG "C5'" C CH1 0.000 -5.474 2.402 -0.149
UNG "H5'" H H 0.000 -5.781 2.001 -1.125
UNG "C6'" C C 0.000 -6.157 1.636 0.939
UNG OAC O OC -0.500 -5.862 0.422 0.877
UNG "O6'" O OC -0.500 -6.917 2.133 1.799
UNG "O5'" O O2 0.000 -5.932 3.747 -0.024
UNG "C1'" C CH1 0.000 -5.401 4.616 -1.030
UNG "H1'" H H 0.000 -5.765 5.633 -0.829
UNG "O1'" O OH1 0.000 -5.833 4.239 -2.337
UNG HC H H 0.000 -6.796 4.146 -2.343
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
UNG OAN n/a C6 START
UNG C6 OAN C5 .
UNG O6 C6 . .
UNG C5 C6 O5 .
UNG C4 C5 C3 .
UNG H4C1 C4 . .
UNG C3 C4 C2 .
UNG H3 C3 . .
UNG O3 C3 HB .
UNG HB O3 . .
UNG C2 C3 O2 .
UNG H2 C2 . .
UNG O2 C2 HA .
UNG HA O2 . .
UNG O5 C5 C1 .
UNG C1 O5 O1 .
UNG H1 C1 . .
UNG O1 C1 "C4'" .
UNG "C4'" O1 "C5'" .
UNG "H4'" "C4'" . .
UNG "C3'" "C4'" "C2'" .
UNG "H3'" "C3'" . .
UNG "O3'" "C3'" HE .
UNG HE "O3'" . .
UNG "C2'" "C3'" "O2'" .
UNG "H2'" "C2'" . .
UNG "O2'" "C2'" HD .
UNG HD "O2'" . .
UNG "C5'" "C4'" "O5'" .
UNG "H5'" "C5'" . .
UNG "C6'" "C5'" "O6'" .
UNG OAC "C6'" . .
UNG "O6'" "C6'" . .
UNG "O5'" "C5'" "C1'" .
UNG "C1'" "O5'" "O1'" .
UNG "H1'" "C1'" . .
UNG "O1'" "C1'" HC .
UNG HC "O1'" . END
UNG C1 C2 . ADD
UNG "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
UNG C1 C2 single 1.524 0.020
UNG C2 C3 single 1.524 0.020
UNG C3 C4 single 1.510 0.020
UNG C4 C5 double 1.340 0.020
UNG C5 C6 single 1.460 0.020
UNG O1 C1 single 1.426 0.020
UNG O2 C2 single 1.432 0.020
UNG O3 C3 single 1.432 0.020
UNG C1 O5 single 1.426 0.020
UNG O5 C5 single 1.454 0.020
UNG O6 C6 deloc 1.250 0.020
UNG "C1'" "C2'" single 1.524 0.020
UNG "C2'" "C3'" single 1.524 0.020
UNG "C4'" O1 single 1.426 0.020
UNG "C3'" "C4'" single 1.524 0.020
UNG "C5'" "C4'" single 1.524 0.020
UNG "C6'" "C5'" single 1.500 0.020
UNG "O1'" "C1'" single 1.432 0.020
UNG "O2'" "C2'" single 1.432 0.020
UNG "O3'" "C3'" single 1.432 0.020
UNG "C1'" "O5'" single 1.426 0.020
UNG "O5'" "C5'" single 1.426 0.020
UNG "O6'" "C6'" deloc 1.250 0.020
UNG OAC "C6'" deloc 1.250 0.020
UNG C6 OAN deloc 1.250 0.020
UNG H1 C1 single 1.099 0.020
UNG H2 C2 single 1.099 0.020
UNG H3 C3 single 1.099 0.020
UNG HA O2 single 0.967 0.020
UNG H4C1 C4 single 1.077 0.020
UNG HB O3 single 0.967 0.020
UNG "H4'" "C4'" single 1.099 0.020
UNG "H1'" "C1'" single 1.099 0.020
UNG "H2'" "C2'" single 1.099 0.020
UNG HC "O1'" single 0.967 0.020
UNG "H3'" "C3'" single 1.099 0.020
UNG HD "O2'" single 0.967 0.020
UNG HE "O3'" single 0.967 0.020
UNG "H5'" "C5'" single 1.099 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
UNG OAN C6 O6 123.000 3.000
UNG OAN C6 C5 120.000 3.000
UNG O6 C6 C5 120.000 3.000
UNG C6 C5 C4 120.000 3.000
UNG C6 C5 O5 120.000 3.000
UNG C4 C5 O5 120.000 3.000
UNG C5 C4 H4C1 120.000 3.000
UNG C5 C4 C3 120.500 3.000
UNG H4C1 C4 C3 120.000 3.000
UNG C4 C3 H3 108.810 3.000
UNG C4 C3 O3 109.470 3.000
UNG C4 C3 C2 109.470 3.000
UNG H3 C3 O3 109.470 3.000
UNG H3 C3 C2 108.340 3.000
UNG O3 C3 C2 109.470 3.000
UNG C3 O3 HB 109.470 3.000
UNG C3 C2 H2 108.340 3.000
UNG C3 C2 O2 109.470 3.000
UNG C3 C2 C1 111.000 3.000
UNG H2 C2 O2 109.470 3.000
UNG H2 C2 C1 108.340 3.000
UNG O2 C2 C1 109.470 3.000
UNG C2 O2 HA 109.470 3.000
UNG C5 O5 C1 111.800 3.000
UNG O5 C1 H1 109.470 3.000
UNG O5 C1 O1 109.470 3.000
UNG O5 C1 C2 109.470 3.000
UNG H1 C1 O1 109.470 3.000
UNG H1 C1 C2 108.340 3.000
UNG O1 C1 C2 109.470 3.000
UNG C1 O1 "C4'" 111.800 3.000
UNG O1 "C4'" "H4'" 109.470 3.000
UNG O1 "C4'" "C3'" 109.470 3.000
UNG O1 "C4'" "C5'" 109.470 3.000
UNG "H4'" "C4'" "C3'" 108.340 3.000
UNG "H4'" "C4'" "C5'" 108.340 3.000
UNG "C3'" "C4'" "C5'" 111.000 3.000
UNG "C4'" "C3'" "H3'" 108.340 3.000
UNG "C4'" "C3'" "O3'" 109.470 3.000
UNG "C4'" "C3'" "C2'" 111.000 3.000
UNG "H3'" "C3'" "O3'" 109.470 3.000
UNG "H3'" "C3'" "C2'" 108.340 3.000
UNG "O3'" "C3'" "C2'" 109.470 3.000
UNG "C3'" "O3'" HE 109.470 3.000
UNG "C3'" "C2'" "H2'" 108.340 3.000
UNG "C3'" "C2'" "O2'" 109.470 3.000
UNG "C3'" "C2'" "C1'" 111.000 3.000
UNG "H2'" "C2'" "O2'" 109.470 3.000
UNG "H2'" "C2'" "C1'" 108.340 3.000
UNG "O2'" "C2'" "C1'" 109.470 3.000
UNG "C2'" "O2'" HD 109.470 3.000
UNG "C4'" "C5'" "H5'" 108.340 3.000
UNG "C4'" "C5'" "C6'" 109.470 3.000
UNG "C4'" "C5'" "O5'" 109.470 3.000
UNG "H5'" "C5'" "C6'" 108.810 3.000
UNG "H5'" "C5'" "O5'" 109.470 3.000
UNG "C6'" "C5'" "O5'" 109.470 3.000
UNG "C5'" "C6'" OAC 118.500 3.000
UNG "C5'" "C6'" "O6'" 118.500 3.000
UNG OAC "C6'" "O6'" 123.000 3.000
UNG "C5'" "O5'" "C1'" 111.800 3.000
UNG "O5'" "C1'" "H1'" 109.470 3.000
UNG "O5'" "C1'" "O1'" 109.470 3.000
UNG "O5'" "C1'" "C2'" 109.470 3.000
UNG "H1'" "C1'" "O1'" 109.470 3.000
UNG "H1'" "C1'" "C2'" 108.340 3.000
UNG "O1'" "C1'" "C2'" 109.470 3.000
UNG "C1'" "O1'" HC 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
UNG var_1 OAN C6 C5 O5 -0.334 20.000 1
UNG var_2 C6 C5 C4 C3 180.000 20.000 1
UNG var_3 C5 C4 C3 C2 0.000 20.000 1
UNG var_4 C4 C3 O3 HB 25.450 20.000 1
UNG var_5 C4 C3 C2 O2 -90.000 20.000 3
UNG var_6 C3 C2 O2 HA -39.120 20.000 1
UNG var_7 C6 C5 O5 C1 150.000 20.000 1
UNG var_8 C5 O5 C1 O1 180.000 20.000 1
UNG var_9 O5 C1 C2 C3 -60.000 20.000 3
UNG var_10 O5 C1 O1 "C4'" 57.733 20.000 1
UNG var_11 C1 O1 "C4'" "C5'" 120.520 20.000 1
UNG var_12 O1 "C4'" "C3'" "C2'" -60.000 20.000 3
UNG var_13 "C4'" "C3'" "O3'" HE -1.210 20.000 1
UNG var_14 "C4'" "C3'" "C2'" "O2'" 180.000 20.000 3
UNG var_15 "C3'" "C2'" "O2'" HD 165.790 20.000 1
UNG var_16 O1 "C4'" "C5'" "O5'" 60.000 20.000 3
UNG var_17 "C4'" "C5'" "C6'" "O6'" 118.193 20.000 3
UNG var_18 "C4'" "C5'" "O5'" "C1'" 60.000 20.000 1
UNG var_19 "C5'" "O5'" "C1'" "O1'" 60.000 20.000 1
UNG var_20 "O5'" "C1'" "C2'" "C3'" 60.000 20.000 3
UNG var_21 "O5'" "C1'" "O1'" HC 51.332 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
UNG chir_01 C1 C2 O1 O5 negativ
UNG chir_02 C2 C1 C3 O2 negativ
UNG chir_03 C3 C2 C4 O3 positiv
UNG chir_04 "C1'" "C2'" "O1'" "O5'" negativ
UNG chir_05 "C2'" "C1'" "C3'" "O2'" negativ
UNG chir_06 "C3'" "C2'" "C4'" "O3'" positiv
UNG chir_07 "C4'" O1 "C3'" "C5'" positiv
UNG chir_08 "C5'" "C4'" "C6'" "O5'" 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
UNG plan-1 C4 0.020
UNG plan-1 C3 0.020
UNG plan-1 C5 0.020
UNG plan-1 H4C1 0.020
UNG plan-2 C5 0.020
UNG plan-2 C4 0.020
UNG plan-2 C6 0.020
UNG plan-2 O5 0.020
UNG plan-2 H4C1 0.020
UNG plan-3 C6 0.020
UNG plan-3 C5 0.020
UNG plan-3 O6 0.020
UNG plan-3 OAN 0.020
UNG plan-4 "C6'" 0.020
UNG plan-4 "C5'" 0.020
UNG plan-4 "O6'" 0.020
UNG plan-4 OAC 0.020
# ------------------------------------------------------
|
