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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
UC5 UC5 '2'-DEOXY-5'-O-[(S)-HYDROXY(PHOSPHONO' non-polymer 40 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_UC5
#
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
UC5 O3B O O 0.000 0.000 0.000 0.000
UC5 PB P P 0.000 -0.732 -1.213 -0.431
UC5 O1B O OH1 0.000 -1.026 -2.144 0.849
UC5 HO1B H H 0.000 -1.500 -2.980 0.740
UC5 O2B O OH1 0.000 0.160 -2.028 -1.494
UC5 HO2B H H 0.000 1.032 -2.359 -1.240
UC5 C3A C CH2 0.000 -2.309 -0.727 -1.206
UC5 H3A1 H H 0.000 -2.848 -1.622 -1.524
UC5 H3A2 H H 0.000 -2.109 -0.096 -2.074
UC5 PA P P 0.000 -3.319 0.196 -0.001
UC5 O1A O O 0.000 -2.587 1.408 0.429
UC5 O2A O OH1 0.000 -3.613 -0.736 1.279
UC5 HO2A H H 0.000 -4.087 -1.572 1.169
UC5 "O5'" O O2 0.000 -4.711 0.624 -0.685
UC5 "C5'" C CH2 0.000 -5.404 1.440 0.262
UC5 "H5'1" H H 0.000 -4.799 2.319 0.496
UC5 "H5'2" H H 0.000 -5.579 0.868 1.175
UC5 "C4'" C CH1 0.000 -6.744 1.884 -0.329
UC5 "H4'" H H 0.000 -6.587 2.397 -1.289
UC5 "C3'" C CH1 0.000 -7.495 2.807 0.656
UC5 "H3'" H H 0.000 -7.161 2.623 1.687
UC5 "O3'" O OH1 0.000 -7.300 4.179 0.304
UC5 "HO3'" H H 0.000 -7.800 4.741 0.912
UC5 "C2'" C CH2 0.000 -8.978 2.411 0.489
UC5 "H2'2" H H 0.000 -9.588 3.244 0.132
UC5 "H2'1" H H 0.000 -9.405 2.020 1.416
UC5 "O4'" O O2 0.000 -7.618 0.746 -0.505
UC5 "C1'" C CH1 0.000 -8.952 1.295 -0.578
UC5 "H1'" H H 0.000 -9.137 1.717 -1.576
UC5 N1 N NR6 0.000 -9.947 0.267 -0.267
UC5 C6 C CR16 0.000 -11.006 0.071 -1.112
UC5 H6 H H 0.000 -11.107 0.673 -2.006
UC5 C5 C CR16 0.000 -11.924 -0.877 -0.825
UC5 H5 H H 0.000 -12.767 -1.042 -1.484
UC5 C2 C CR6 0.000 -9.810 -0.480 0.844
UC5 O2 O O 0.000 -8.862 -0.288 1.580
UC5 N3 N NR16 0.000 -10.713 -1.428 1.157
UC5 HN3 H H 0.000 -10.594 -1.990 2.024
UC5 C4 C CR6 0.000 -11.770 -1.652 0.350
UC5 O4 O O 0.000 -12.583 -2.513 0.630
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
UC5 O3B n/a PB START
UC5 PB O3B C3A .
UC5 O1B PB HO1B .
UC5 HO1B O1B . .
UC5 O2B PB HO2B .
UC5 HO2B O2B . .
UC5 C3A PB PA .
UC5 H3A1 C3A . .
UC5 H3A2 C3A . .
UC5 PA C3A "O5'" .
UC5 O1A PA . .
UC5 O2A PA HO2A .
UC5 HO2A O2A . .
UC5 "O5'" PA "C5'" .
UC5 "C5'" "O5'" "C4'" .
UC5 "H5'1" "C5'" . .
UC5 "H5'2" "C5'" . .
UC5 "C4'" "C5'" "O4'" .
UC5 "H4'" "C4'" . .
UC5 "C3'" "C4'" "C2'" .
UC5 "H3'" "C3'" . .
UC5 "O3'" "C3'" "HO3'" .
UC5 "HO3'" "O3'" . .
UC5 "C2'" "C3'" "H2'1" .
UC5 "H2'2" "C2'" . .
UC5 "H2'1" "C2'" . .
UC5 "O4'" "C4'" "C1'" .
UC5 "C1'" "O4'" N1 .
UC5 "H1'" "C1'" . .
UC5 N1 "C1'" C2 .
UC5 C6 N1 C5 .
UC5 H6 C6 . .
UC5 C5 C6 H5 .
UC5 H5 C5 . .
UC5 C2 N1 N3 .
UC5 O2 C2 . .
UC5 N3 C2 C4 .
UC5 HN3 N3 . .
UC5 C4 N3 O4 .
UC5 O4 C4 . END
UC5 C4 C5 . ADD
UC5 "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
UC5 O4 C4 double 1.250 0.020
UC5 C4 C5 single 1.390 0.020
UC5 C4 N3 single 1.337 0.020
UC5 C5 C6 double 1.390 0.020
UC5 H5 C5 single 1.083 0.020
UC5 C6 N1 single 1.337 0.020
UC5 H6 C6 single 1.083 0.020
UC5 N3 C2 single 1.337 0.020
UC5 HN3 N3 single 1.040 0.020
UC5 O2 C2 double 1.250 0.020
UC5 C2 N1 single 1.410 0.020
UC5 N1 "C1'" single 1.465 0.020
UC5 "C1'" "C2'" single 1.524 0.020
UC5 "C1'" "O4'" single 1.426 0.020
UC5 "H1'" "C1'" single 1.099 0.020
UC5 "C2'" "C3'" single 1.524 0.020
UC5 "H2'1" "C2'" single 1.092 0.020
UC5 "H2'2" "C2'" single 1.092 0.020
UC5 "O3'" "C3'" single 1.432 0.020
UC5 "C3'" "C4'" single 1.524 0.020
UC5 "H3'" "C3'" single 1.099 0.020
UC5 "HO3'" "O3'" single 0.967 0.020
UC5 "O4'" "C4'" single 1.426 0.020
UC5 "C4'" "C5'" single 1.524 0.020
UC5 "H4'" "C4'" single 1.099 0.020
UC5 "C5'" "O5'" single 1.426 0.020
UC5 "H5'1" "C5'" single 1.092 0.020
UC5 "H5'2" "C5'" single 1.092 0.020
UC5 "O5'" PA single 1.610 0.020
UC5 O1A PA double 1.480 0.020
UC5 O2A PA single 1.610 0.020
UC5 PA C3A single 1.812 0.020
UC5 HO2A O2A single 0.967 0.020
UC5 C3A PB single 1.812 0.020
UC5 H3A1 C3A single 1.092 0.020
UC5 H3A2 C3A single 1.092 0.020
UC5 O1B PB single 1.610 0.020
UC5 O2B PB single 1.610 0.020
UC5 PB O3B double 1.480 0.020
UC5 HO1B O1B single 0.967 0.020
UC5 HO2B O2B 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
UC5 O3B PB O1B 109.500 3.000
UC5 O3B PB O2B 109.500 3.000
UC5 O3B PB C3A 109.500 3.000
UC5 O1B PB O2B 109.500 3.000
UC5 O1B PB C3A 109.500 3.000
UC5 O2B PB C3A 109.500 3.000
UC5 PB O1B HO1B 120.000 3.000
UC5 PB O2B HO2B 120.000 3.000
UC5 PB C3A H3A1 109.500 3.000
UC5 PB C3A H3A2 109.500 3.000
UC5 PB C3A PA 109.500 3.000
UC5 H3A1 C3A H3A2 107.900 3.000
UC5 H3A1 C3A PA 109.500 3.000
UC5 H3A2 C3A PA 109.500 3.000
UC5 C3A PA O1A 109.500 3.000
UC5 C3A PA O2A 109.500 3.000
UC5 C3A PA "O5'" 109.500 3.000
UC5 O1A PA O2A 109.500 3.000
UC5 O1A PA "O5'" 109.500 3.000
UC5 O2A PA "O5'" 109.500 3.000
UC5 PA O2A HO2A 120.000 3.000
UC5 PA "O5'" "C5'" 120.500 3.000
UC5 "O5'" "C5'" "H5'1" 109.470 3.000
UC5 "O5'" "C5'" "H5'2" 109.470 3.000
UC5 "O5'" "C5'" "C4'" 109.470 3.000
UC5 "H5'1" "C5'" "H5'2" 107.900 3.000
UC5 "H5'1" "C5'" "C4'" 109.470 3.000
UC5 "H5'2" "C5'" "C4'" 109.470 3.000
UC5 "C5'" "C4'" "H4'" 108.340 3.000
UC5 "C5'" "C4'" "C3'" 111.000 3.000
UC5 "C5'" "C4'" "O4'" 109.470 3.000
UC5 "H4'" "C4'" "C3'" 108.340 3.000
UC5 "H4'" "C4'" "O4'" 109.470 3.000
UC5 "C3'" "C4'" "O4'" 109.470 3.000
UC5 "C4'" "C3'" "H3'" 108.340 3.000
UC5 "C4'" "C3'" "O3'" 109.470 3.000
UC5 "C4'" "C3'" "C2'" 111.000 3.000
UC5 "H3'" "C3'" "O3'" 109.470 3.000
UC5 "H3'" "C3'" "C2'" 108.340 3.000
UC5 "O3'" "C3'" "C2'" 109.470 3.000
UC5 "C3'" "O3'" "HO3'" 109.470 3.000
UC5 "C3'" "C2'" "H2'2" 109.470 3.000
UC5 "C3'" "C2'" "H2'1" 109.470 3.000
UC5 "C3'" "C2'" "C1'" 111.000 3.000
UC5 "H2'2" "C2'" "H2'1" 107.900 3.000
UC5 "H2'2" "C2'" "C1'" 109.470 3.000
UC5 "H2'1" "C2'" "C1'" 109.470 3.000
UC5 "C4'" "O4'" "C1'" 111.800 3.000
UC5 "O4'" "C1'" "H1'" 109.470 3.000
UC5 "O4'" "C1'" N1 109.470 3.000
UC5 "O4'" "C1'" "C2'" 109.470 3.000
UC5 "H1'" "C1'" N1 109.470 3.000
UC5 "H1'" "C1'" "C2'" 108.340 3.000
UC5 N1 "C1'" "C2'" 109.470 3.000
UC5 "C1'" N1 C6 120.000 3.000
UC5 "C1'" N1 C2 120.000 3.000
UC5 C6 N1 C2 120.000 3.000
UC5 N1 C6 H6 120.000 3.000
UC5 N1 C6 C5 120.000 3.000
UC5 H6 C6 C5 120.000 3.000
UC5 C6 C5 H5 120.000 3.000
UC5 C6 C5 C4 120.000 3.000
UC5 H5 C5 C4 120.000 3.000
UC5 N1 C2 O2 120.000 3.000
UC5 N1 C2 N3 120.000 3.000
UC5 O2 C2 N3 120.000 3.000
UC5 C2 N3 HN3 120.000 3.000
UC5 C2 N3 C4 120.000 3.000
UC5 HN3 N3 C4 120.000 3.000
UC5 N3 C4 O4 120.000 3.000
UC5 N3 C4 C5 120.000 3.000
UC5 O4 C4 C5 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
UC5 var_1 O3B PB O1B HO1B 179.961 20.000 1
UC5 var_2 O3B PB O2B HO2B 60.051 20.000 1
UC5 var_3 O3B PB C3A PA -60.006 20.000 1
UC5 var_4 PB C3A PA "O5'" -179.985 20.000 1
UC5 var_5 C3A PA O2A HO2A -60.036 20.000 1
UC5 var_6 C3A PA "O5'" "C5'" -175.012 20.000 1
UC5 var_7 PA "O5'" "C5'" "C4'" 179.980 20.000 1
UC5 var_8 "O5'" "C5'" "C4'" "O4'" 66.463 20.000 3
UC5 var_9 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
UC5 var_10 "C4'" "C3'" "O3'" "HO3'" 178.134 20.000 1
UC5 var_11 "C4'" "C3'" "C2'" "C1'" 0.000 20.000 3
UC5 var_12 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
UC5 var_13 "C4'" "O4'" "C1'" N1 -150.000 20.000 1
UC5 var_14 "O4'" "C1'" "C2'" "C3'" 30.000 20.000 3
UC5 var_15 "O4'" "C1'" N1 C2 50.199 20.000 1
UC5 CONST_1 "C1'" N1 C6 C5 180.000 0.000 0
UC5 CONST_2 N1 C6 C5 C4 0.000 0.000 0
UC5 CONST_3 "C1'" N1 C2 N3 180.000 0.000 0
UC5 CONST_4 N1 C2 N3 C4 0.000 0.000 0
UC5 CONST_5 C2 N3 C4 O4 180.000 0.000 0
UC5 CONST_6 N3 C4 C5 C6 0.000 0.000 0
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
UC5 chir_01 "C1'" N1 "C2'" "O4'" negativ
UC5 chir_02 "C3'" "C2'" "O3'" "C4'" positiv
UC5 chir_03 "C4'" "C3'" "O4'" "C5'" 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
UC5 plan-1 C4 0.020
UC5 plan-1 O4 0.020
UC5 plan-1 C5 0.020
UC5 plan-1 N3 0.020
UC5 plan-1 C6 0.020
UC5 plan-1 C2 0.020
UC5 plan-1 N1 0.020
UC5 plan-1 H5 0.020
UC5 plan-1 H6 0.020
UC5 plan-1 HN3 0.020
UC5 plan-1 O2 0.020
UC5 plan-1 "C1'" 0.020
# ------------------------------------------------------
|
