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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
70U 70U '5-(O-METHYLACETO)-2-THIO-2-DEOXY-URI' RNA 41 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_70U
#
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
70U OP3 O OP -0.666 0.000 0.000 0.000
70U P P P 0.000 -0.963 0.440 1.081
70U OP1 O OP -0.666 -1.263 1.914 0.920
70U OP2 O OP -0.666 -0.343 0.197 2.440
70U "O5'" O O2 0.000 -2.331 -0.401 0.957
70U "C5'" C CH2 0.000 -2.865 -0.131 -0.339
70U "H5'" H H 0.000 -2.147 -0.442 -1.101
70U "H5''" H H 0.000 -3.057 0.940 -0.437
70U "C4'" C CH1 0.000 -4.173 -0.904 -0.523
70U "H4'" H H 0.000 -3.992 -1.985 -0.441
70U "O4'" O O2 0.000 -5.149 -0.482 0.454
70U "C1'" C CH1 0.000 -6.427 -0.872 -0.092
70U "H1'" H H 0.000 -6.595 -1.947 0.058
70U N1 N NR6 0.000 -7.503 -0.096 0.528
70U C2 C CR6 0.000 -7.477 1.246 0.468
70U S2 S S1 0.000 -6.183 2.030 -0.333
70U C6 C CR16 0.000 -8.527 -0.745 1.162
70U H6 H H 0.000 -8.541 -1.827 1.205
70U C5 C CR6 0.000 -9.520 -0.031 1.733
70U C4 C CR6 0.000 -9.482 1.382 1.658
70U O4 O O 0.000 -10.367 2.048 2.166
70U N3 N NR16 0.000 -8.453 1.984 1.028
70U HN3 H H 0.000 -8.414 3.022 0.975
70U C5M C CH2 0.000 -10.656 -0.728 2.437
70U H71 H H 0.000 -10.829 -1.701 1.971
70U H72 H H 0.000 -11.560 -0.121 2.357
70U C8 C C 0.000 -10.305 -0.920 3.889
70U O8 O O -0.500 -9.203 -0.518 4.325
70U O9 O O2 -0.500 -11.115 -1.483 4.658
70U C9 C CH3 0.000 -10.836 -1.711 6.115
70U H93 H H 0.000 -9.967 -2.315 6.236
70U H92 H H 0.000 -10.674 -0.782 6.611
70U H91 H H 0.000 -11.658 -2.204 6.578
70U "C3'" C CH1 0.000 -4.811 -0.568 -1.890
70U "H3'" H H 0.000 -4.474 0.417 -2.242
70U "C2'" C CH1 0.000 -6.331 -0.549 -1.600
70U "H2'" H H 0.000 -6.749 0.446 -1.806
70U "O2'" O OH1 0.000 -7.002 -1.543 -2.375
70U "HO2'" H H 0.000 -6.878 -1.355 -3.315
70U "O3'" O OH1 0.000 -4.498 -1.577 -2.851
70U "HO3'" H H 0.000 -4.921 -1.314 -3.681
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
70U OP3 n/a P START
70U P OP3 "O5'" .
70U OP1 P . .
70U OP2 P . .
70U "O5'" P "C5'" .
70U "C5'" "O5'" "C4'" .
70U "H5'" "C5'" . .
70U "H5''" "C5'" . .
70U "C4'" "C5'" "C3'" .
70U "H4'" "C4'" . .
70U "O4'" "C4'" "C1'" .
70U "C1'" "O4'" N1 .
70U "H1'" "C1'" . .
70U N1 "C1'" C6 .
70U C2 N1 S2 .
70U S2 C2 . .
70U C6 N1 C5 .
70U H6 C6 . .
70U C5 C6 C5M .
70U C4 C5 N3 .
70U O4 C4 . .
70U N3 C4 HN3 .
70U HN3 N3 . .
70U C5M C5 C8 .
70U H71 C5M . .
70U H72 C5M . .
70U C8 C5M O9 .
70U O8 C8 . .
70U O9 C8 C9 .
70U C9 O9 H91 .
70U H93 C9 . .
70U H92 C9 . .
70U H91 C9 . .
70U "C3'" "C4'" "O3'" .
70U "H3'" "C3'" . .
70U "C2'" "C3'" "O2'" .
70U "H2'" "C2'" . .
70U "O2'" "C2'" "HO2'" .
70U "HO2'" "O2'" . .
70U "O3'" "C3'" . END
70U "HO3'" "O3'" . .
70U C2 N3 . ADD
70U "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
70U C2 N1 single 1.410 0.020
70U C6 N1 single 1.337 0.020
70U N1 "C1'" single 1.465 0.020
70U S2 C2 double 1.595 0.020
70U C2 N3 single 1.337 0.020
70U N3 C4 single 1.337 0.020
70U HN3 N3 single 1.040 0.020
70U O4 C4 double 1.250 0.020
70U C4 C5 single 1.487 0.020
70U C5 C6 double 1.390 0.020
70U C5M C5 single 1.511 0.020
70U H6 C6 single 1.083 0.020
70U C8 C5M single 1.510 0.020
70U H71 C5M single 1.092 0.020
70U H72 C5M single 1.092 0.020
70U O8 C8 deloc 1.220 0.020
70U O9 C8 deloc 1.454 0.020
70U C9 O9 single 1.426 0.020
70U H91 C9 single 1.059 0.020
70U H92 C9 single 1.059 0.020
70U H93 C9 single 1.059 0.020
70U "C1'" "C2'" single 1.524 0.020
70U "C1'" "O4'" single 1.426 0.020
70U "H1'" "C1'" single 1.099 0.020
70U "O2'" "C2'" single 1.432 0.020
70U "HO2'" "O2'" single 0.967 0.020
70U "C2'" "C3'" single 1.524 0.020
70U "H2'" "C2'" single 1.099 0.020
70U "O3'" "C3'" single 1.432 0.020
70U "HO3'" "O3'" single 0.967 0.020
70U "C3'" "C4'" single 1.524 0.020
70U "H3'" "C3'" single 1.099 0.020
70U "O4'" "C4'" single 1.426 0.020
70U "C4'" "C5'" single 1.524 0.020
70U "H4'" "C4'" single 1.099 0.020
70U "C5'" "O5'" single 1.426 0.020
70U "H5'" "C5'" single 1.092 0.020
70U "H5''" "C5'" single 1.092 0.020
70U "O5'" P single 1.610 0.020
70U OP1 P deloc 1.510 0.020
70U OP2 P deloc 1.510 0.020
70U P OP3 deloc 1.510 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
70U OP3 P OP1 119.900 3.000
70U OP3 P OP2 119.900 3.000
70U OP3 P "O5'" 108.200 3.000
70U OP1 P OP2 119.900 3.000
70U OP1 P "O5'" 108.200 3.000
70U OP2 P "O5'" 108.200 3.000
70U P "O5'" "C5'" 120.500 3.000
70U "O5'" "C5'" "H5'" 109.470 3.000
70U "O5'" "C5'" "H5''" 109.470 3.000
70U "O5'" "C5'" "C4'" 109.470 3.000
70U "H5'" "C5'" "H5''" 107.900 3.000
70U "H5'" "C5'" "C4'" 109.470 3.000
70U "H5''" "C5'" "C4'" 109.470 3.000
70U "C5'" "C4'" "H4'" 108.340 3.000
70U "C5'" "C4'" "O4'" 109.470 3.000
70U "C5'" "C4'" "C3'" 111.000 3.000
70U "H4'" "C4'" "O4'" 109.470 3.000
70U "H4'" "C4'" "C3'" 108.340 3.000
70U "O4'" "C4'" "C3'" 109.470 3.000
70U "C4'" "O4'" "C1'" 111.800 3.000
70U "O4'" "C1'" "H1'" 109.470 3.000
70U "O4'" "C1'" N1 109.470 3.000
70U "O4'" "C1'" "C2'" 109.470 3.000
70U "H1'" "C1'" N1 109.470 3.000
70U "H1'" "C1'" "C2'" 108.340 3.000
70U N1 "C1'" "C2'" 109.470 3.000
70U "C1'" N1 C2 120.000 3.000
70U "C1'" N1 C6 120.000 3.000
70U C2 N1 C6 120.000 3.000
70U N1 C2 S2 120.000 3.000
70U N1 C2 N3 120.000 3.000
70U S2 C2 N3 120.000 3.000
70U N1 C6 H6 120.000 3.000
70U N1 C6 C5 120.000 3.000
70U H6 C6 C5 120.000 3.000
70U C6 C5 C4 120.000 3.000
70U C6 C5 C5M 120.000 3.000
70U C4 C5 C5M 120.000 3.000
70U C5 C4 O4 120.000 3.000
70U C5 C4 N3 120.000 3.000
70U O4 C4 N3 120.000 3.000
70U C4 N3 HN3 120.000 3.000
70U C4 N3 C2 120.000 3.000
70U HN3 N3 C2 120.000 3.000
70U C5 C5M H71 109.470 3.000
70U C5 C5M H72 109.470 3.000
70U C5 C5M C8 109.470 3.000
70U H71 C5M H72 107.900 3.000
70U H71 C5M C8 109.470 3.000
70U H72 C5M C8 109.470 3.000
70U C5M C8 O8 120.500 3.000
70U C5M C8 O9 120.000 3.000
70U O8 C8 O9 119.000 3.000
70U C8 O9 C9 120.000 3.000
70U O9 C9 H93 109.470 3.000
70U O9 C9 H92 109.470 3.000
70U O9 C9 H91 109.470 3.000
70U H93 C9 H92 109.470 3.000
70U H93 C9 H91 109.470 3.000
70U H92 C9 H91 109.470 3.000
70U "C4'" "C3'" "H3'" 108.340 3.000
70U "C4'" "C3'" "C2'" 111.000 3.000
70U "C4'" "C3'" "O3'" 109.470 3.000
70U "H3'" "C3'" "C2'" 108.340 3.000
70U "H3'" "C3'" "O3'" 109.470 3.000
70U "C2'" "C3'" "O3'" 109.470 3.000
70U "C3'" "C2'" "H2'" 108.340 3.000
70U "C3'" "C2'" "O2'" 109.470 3.000
70U "C3'" "C2'" "C1'" 111.000 3.000
70U "H2'" "C2'" "O2'" 109.470 3.000
70U "H2'" "C2'" "C1'" 108.340 3.000
70U "O2'" "C2'" "C1'" 109.470 3.000
70U "C2'" "O2'" "HO2'" 109.470 3.000
70U "C3'" "O3'" "HO3'" 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
70U var_1 OP3 P "O5'" "C5'" -59.972 20.000 1
70U var_2 P "O5'" "C5'" "C4'" -179.996 20.000 1
70U var_3 "O5'" "C5'" "C4'" "C3'" 176.930 20.000 3
70U var_4 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
70U var_5 "C4'" "O4'" "C1'" N1 -150.000 20.000 1
70U var_6 "O4'" "C1'" "C2'" "C3'" 30.000 20.000 3
70U var_7 "O4'" "C1'" N1 C6 -122.942 20.000 1
70U CONST_1 "C1'" N1 C2 S2 0.000 0.000 0
70U CONST_2 N1 C2 N3 C4 0.000 0.000 0
70U CONST_3 "C1'" N1 C6 C5 180.000 0.000 0
70U CONST_4 N1 C6 C5 C5M 180.000 0.000 0
70U CONST_5 C6 C5 C4 N3 0.000 0.000 0
70U CONST_6 C5 C4 N3 C2 0.000 0.000 0
70U var_8 C6 C5 C5M C8 90.015 20.000 2
70U var_9 C5 C5M C8 O9 -179.967 20.000 3
70U var_10 C5M C8 O9 C9 179.975 20.000 1
70U var_11 C8 O9 C9 H91 179.945 20.000 1
70U var_12 "C5'" "C4'" "C3'" "O3'" 90.000 20.000 3
70U var_13 "C4'" "C3'" "C2'" "O2'" -120.000 20.000 3
70U var_14 "C3'" "C2'" "O2'" "HO2'" -61.385 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
70U chir_01 "C1'" "C2'" "O4'" N1 negativ
70U chir_02 "C2'" "C1'" "O2'" "C3'" positiv
70U chir_03 "C3'" "C2'" "O3'" "C4'" positiv
70U chir_04 "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
70U plan-1 C2 0.020
70U plan-1 S2 0.020
70U plan-1 N3 0.020
70U plan-1 N1 0.020
70U plan-1 C4 0.020
70U plan-1 C5 0.020
70U plan-1 C6 0.020
70U plan-1 HN3 0.020
70U plan-1 O4 0.020
70U plan-1 C5M 0.020
70U plan-1 H6 0.020
70U plan-1 "C1'" 0.020
70U plan-2 C8 0.020
70U plan-2 C5M 0.020
70U plan-2 O8 0.020
70U plan-2 O9 0.020
# ------------------------------------------------------
|
