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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
U34 U34 '. ' non-polymer 37 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_U34
#
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
U34 O4 O O 0.000 0.000 0.000 0.000
U34 C4 C CR6 0.000 -1.053 0.552 0.301
U34 N3 N NR16 0.000 -1.607 1.618 -0.391
U34 H3 H H 0.000 -1.079 1.961 -1.219
U34 C2 C CR6 0.000 -2.803 2.283 -0.090
U34 O2 O O 0.000 -3.200 3.225 -0.780
U34 C5 C CR16 0.000 -1.837 0.103 1.469
U34 H5 H H 0.000 -1.490 -0.724 2.076
U34 C6 C CR16 0.000 -2.978 0.726 1.768
U34 H6 H H 0.000 -3.537 0.379 2.629
U34 N1 N NR6 0.000 -3.496 1.794 1.042
U34 "C1'" C CH1 0.000 -4.735 2.378 1.468
U34 "H1'" H H 0.000 -4.768 3.434 1.167
U34 "O4'" O O2 0.000 -4.830 2.281 2.899
U34 "C2'" C CH1 0.000 -5.944 1.650 0.905
U34 "H2'" H H 0.000 -5.724 0.577 0.813
U34 "O2'" O OH1 0.000 -6.356 2.165 -0.344
U34 HB H H 0.000 -5.606 2.160 -0.953
U34 "C3'" C CH1 0.000 -6.978 1.872 1.988
U34 "H3'" H H 0.000 -7.770 1.111 1.964
U34 "O3'" O OH1 0.000 -7.506 3.196 1.904
U34 HA H H 0.000 -7.028 3.772 2.515
U34 "C4'" C CH1 0.000 -6.138 1.783 3.255
U34 "H4'" H H 0.000 -6.577 2.416 4.039
U34 "C5'" C CH2 0.000 -5.979 0.359 3.772
U34 "H5'1" H H 0.000 -5.556 -0.241 2.964
U34 "H5'2" H H 0.000 -6.975 -0.016 4.019
U34 C C CH1 0.000 -5.082 0.265 4.999
U34 H H H 0.000 -4.090 0.674 4.763
U34 OXT O OH1 0.000 -4.966 -1.117 5.329
U34 HXT H H 0.000 -4.364 -1.218 6.079
U34 P P P 0.000 -5.710 1.031 6.485
U34 O1P O O 0.000 -5.975 2.503 6.376
U34 O2P O OH1 0.000 -4.640 0.608 7.622
U34 H2P H H 0.000 -4.742 0.932 8.528
U34 O3P O OH1 0.000 -7.000 0.131 6.860
U34 H3P H H 0.000 -7.550 0.363 7.622
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
U34 O4 n/a C4 START
U34 C4 O4 C5 .
U34 N3 C4 C2 .
U34 H3 N3 . .
U34 C2 N3 O2 .
U34 O2 C2 . .
U34 C5 C4 C6 .
U34 H5 C5 . .
U34 C6 C5 N1 .
U34 H6 C6 . .
U34 N1 C6 "C1'" .
U34 "C1'" N1 "C2'" .
U34 "H1'" "C1'" . .
U34 "O4'" "C1'" . .
U34 "C2'" "C1'" "C3'" .
U34 "H2'" "C2'" . .
U34 "O2'" "C2'" HB .
U34 HB "O2'" . .
U34 "C3'" "C2'" "C4'" .
U34 "H3'" "C3'" . .
U34 "O3'" "C3'" HA .
U34 HA "O3'" . .
U34 "C4'" "C3'" "C5'" .
U34 "H4'" "C4'" . .
U34 "C5'" "C4'" C .
U34 "H5'1" "C5'" . .
U34 "H5'2" "C5'" . .
U34 C "C5'" P .
U34 H C . .
U34 OXT C HXT .
U34 HXT OXT . .
U34 P C O3P .
U34 O1P P . .
U34 O2P P H2P .
U34 H2P O2P . .
U34 O3P P H3P .
U34 H3P O3P . END
U34 "C4'" "O4'" . ADD
U34 N1 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
U34 OXT C single 1.432 0.020
U34 HXT OXT single 0.967 0.020
U34 O3P P single 1.610 0.020
U34 H3P O3P single 0.967 0.020
U34 O1P P double 1.480 0.020
U34 O2P P single 1.610 0.020
U34 P C single 1.815 0.020
U34 H2P O2P single 0.967 0.020
U34 "C5'" "C4'" single 1.524 0.020
U34 C "C5'" single 1.524 0.020
U34 "H5'1" "C5'" single 1.092 0.020
U34 "H5'2" "C5'" single 1.092 0.020
U34 "C4'" "O4'" single 1.426 0.020
U34 "C4'" "C3'" single 1.524 0.020
U34 "H4'" "C4'" single 1.099 0.020
U34 "O4'" "C1'" single 1.426 0.020
U34 "O3'" "C3'" single 1.432 0.020
U34 "C3'" "C2'" single 1.524 0.020
U34 "H3'" "C3'" single 1.099 0.020
U34 HA "O3'" single 0.967 0.020
U34 "O2'" "C2'" single 1.432 0.020
U34 "C2'" "C1'" single 1.524 0.020
U34 "H2'" "C2'" single 1.099 0.020
U34 HB "O2'" single 0.967 0.020
U34 "C1'" N1 single 1.465 0.020
U34 "H1'" "C1'" single 1.099 0.020
U34 N1 C2 single 1.410 0.020
U34 N1 C6 single 1.337 0.020
U34 O2 C2 double 1.250 0.020
U34 C2 N3 single 1.337 0.020
U34 N3 C4 single 1.337 0.020
U34 H3 N3 single 1.040 0.020
U34 C4 O4 double 1.250 0.020
U34 C5 C4 single 1.390 0.020
U34 C6 C5 double 1.390 0.020
U34 H5 C5 single 1.083 0.020
U34 H C single 1.099 0.020
U34 H6 C6 single 1.083 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
U34 O4 C4 N3 120.000 3.000
U34 O4 C4 C5 120.000 3.000
U34 N3 C4 C5 120.000 3.000
U34 C4 N3 H3 120.000 3.000
U34 C4 N3 C2 120.000 3.000
U34 H3 N3 C2 120.000 3.000
U34 N3 C2 O2 120.000 3.000
U34 N3 C2 N1 120.000 3.000
U34 O2 C2 N1 120.000 3.000
U34 C4 C5 H5 120.000 3.000
U34 C4 C5 C6 120.000 3.000
U34 H5 C5 C6 120.000 3.000
U34 C5 C6 H6 120.000 3.000
U34 C5 C6 N1 120.000 3.000
U34 H6 C6 N1 120.000 3.000
U34 C6 N1 "C1'" 120.000 3.000
U34 C6 N1 C2 120.000 3.000
U34 "C1'" N1 C2 120.000 3.000
U34 N1 "C1'" "H1'" 109.470 3.000
U34 N1 "C1'" "O4'" 109.470 3.000
U34 N1 "C1'" "C2'" 109.470 3.000
U34 "H1'" "C1'" "O4'" 109.470 3.000
U34 "H1'" "C1'" "C2'" 108.340 3.000
U34 "O4'" "C1'" "C2'" 109.470 3.000
U34 "C1'" "O4'" "C4'" 111.800 3.000
U34 "C1'" "C2'" "H2'" 108.340 3.000
U34 "C1'" "C2'" "O2'" 109.470 3.000
U34 "C1'" "C2'" "C3'" 111.000 3.000
U34 "H2'" "C2'" "O2'" 109.470 3.000
U34 "H2'" "C2'" "C3'" 108.340 3.000
U34 "O2'" "C2'" "C3'" 109.470 3.000
U34 "C2'" "O2'" HB 109.470 3.000
U34 "C2'" "C3'" "H3'" 108.340 3.000
U34 "C2'" "C3'" "O3'" 109.470 3.000
U34 "C2'" "C3'" "C4'" 111.000 3.000
U34 "H3'" "C3'" "O3'" 109.470 3.000
U34 "H3'" "C3'" "C4'" 108.340 3.000
U34 "O3'" "C3'" "C4'" 109.470 3.000
U34 "C3'" "O3'" HA 109.470 3.000
U34 "C3'" "C4'" "H4'" 108.340 3.000
U34 "C3'" "C4'" "C5'" 111.000 3.000
U34 "C3'" "C4'" "O4'" 109.470 3.000
U34 "H4'" "C4'" "C5'" 108.340 3.000
U34 "H4'" "C4'" "O4'" 109.470 3.000
U34 "C5'" "C4'" "O4'" 109.470 3.000
U34 "C4'" "C5'" "H5'1" 109.470 3.000
U34 "C4'" "C5'" "H5'2" 109.470 3.000
U34 "C4'" "C5'" C 111.000 3.000
U34 "H5'1" "C5'" "H5'2" 107.900 3.000
U34 "H5'1" "C5'" C 109.470 3.000
U34 "H5'2" "C5'" C 109.470 3.000
U34 "C5'" C H 108.340 3.000
U34 "C5'" C OXT 109.470 3.000
U34 "C5'" C P 109.500 3.000
U34 H C OXT 109.470 3.000
U34 H C P 109.500 3.000
U34 OXT C P 109.500 3.000
U34 C OXT HXT 109.470 3.000
U34 C P O1P 109.500 3.000
U34 C P O2P 109.500 3.000
U34 C P O3P 109.500 3.000
U34 O1P P O2P 109.500 3.000
U34 O1P P O3P 109.500 3.000
U34 O2P P O3P 109.500 3.000
U34 P O2P H2P 120.000 3.000
U34 P O3P H3P 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
U34 CONST_1 O4 C4 N3 C2 180.000 0.000 0
U34 CONST_2 C4 N3 C2 O2 180.000 0.000 0
U34 CONST_3 O4 C4 C5 C6 180.000 0.000 0
U34 CONST_4 C4 C5 C6 N1 0.000 0.000 0
U34 CONST_5 C5 C6 N1 "C1'" 180.000 0.000 0
U34 CONST_6 C6 N1 C2 N3 0.000 0.000 0
U34 var_1 C6 N1 "C1'" "C2'" -85.623 20.000 1
U34 var_2 N1 "C1'" "O4'" "C4'" -120.000 20.000 1
U34 var_3 N1 "C1'" "C2'" "C3'" 150.000 20.000 3
U34 var_4 "C1'" "C2'" "O2'" HB 54.313 20.000 1
U34 var_5 "C1'" "C2'" "C3'" "C4'" -30.000 20.000 3
U34 var_6 "C2'" "C3'" "O3'" HA -95.564 20.000 1
U34 var_7 "C2'" "C3'" "C4'" "C5'" -90.000 20.000 3
U34 var_8 "C3'" "C4'" "O4'" "C1'" 0.000 20.000 1
U34 var_9 "C3'" "C4'" "C5'" C 177.146 20.000 3
U34 var_10 "C4'" "C5'" C P 66.764 20.000 3
U34 var_11 "C5'" C OXT HXT 177.070 20.000 1
U34 var_12 "C5'" C P O3P 66.272 20.000 1
U34 var_13 C P O2P H2P 177.791 20.000 1
U34 var_14 C P O3P H3P -177.616 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
U34 chir_01 "C4'" "C5'" "O4'" "C3'" negativ
U34 chir_02 "C3'" "C4'" "O3'" "C2'" negativ
U34 chir_03 "C2'" "C3'" "O2'" "C1'" negativ
U34 chir_04 "C1'" "O4'" "C2'" N1 positiv
U34 chir_05 C OXT P "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
U34 plan-1 N1 0.020
U34 plan-1 "C1'" 0.020
U34 plan-1 C2 0.020
U34 plan-1 C6 0.020
U34 plan-1 N3 0.020
U34 plan-1 C4 0.020
U34 plan-1 C5 0.020
U34 plan-1 O2 0.020
U34 plan-1 H3 0.020
U34 plan-1 O4 0.020
U34 plan-1 H5 0.020
U34 plan-1 H6 0.020
# ------------------------------------------------------
|
