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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
SC SC '2-DEOXY-CYTIDINE-5'-THIOPHOSPHORATE ' non-polymer 34 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SC
#
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
SC S2P S S1 0.000 0.000 0.000 0.000
SC P P P 0.000 -0.663 -1.180 -1.279
SC OP3 O OH1 0.000 -0.507 -0.530 -2.742
SC HOP3 H H 0.000 -0.804 -1.017 -3.522
SC OP1 O OH1 0.000 0.164 -2.560 -1.214
SC HOP1 H H 0.000 1.119 -2.560 -1.369
SC "O5'" O O2 0.000 -2.218 -1.472 -0.985
SC "C5'" C CH2 0.000 -2.895 -0.218 -1.055
SC "H5'" H H 0.000 -2.761 0.212 -2.050
SC "H5''" H H 0.000 -2.478 0.461 -0.308
SC "C4'" C CH1 0.000 -4.386 -0.424 -0.784
SC "H4'" H H 0.000 -4.811 -1.145 -1.496
SC "C3'" C CH1 0.000 -5.147 0.924 -0.855
SC "H3'" H H 0.000 -4.543 1.737 -0.429
SC "O3'" O OH1 0.000 -5.532 1.223 -2.197
SC "HO3'" H H 0.000 -6.081 2.018 -2.204
SC "C2'" C CH2 0.000 -6.389 0.641 0.025
SC "H2''" H H 0.000 -7.259 0.363 -0.573
SC "H2'" H H 0.000 -6.642 1.492 0.661
SC "O4'" O O2 0.000 -4.602 -0.866 0.575
SC "C1'" C CH1 0.000 -5.966 -0.551 0.904
SC "H1'" H H 0.000 -6.610 -1.417 0.694
SC N1 N NR6 0.000 -6.066 -0.188 2.320
SC C2 C CR6 0.000 -5.346 0.841 2.799
SC O2 O O 0.000 -4.613 1.462 2.046
SC C6 C CR16 0.000 -6.890 -0.895 3.144
SC H6 H H 0.000 -7.475 -1.720 2.757
SC C5 C CR16 0.000 -6.971 -0.554 4.451
SC H5 H H 0.000 -7.613 -1.107 5.126
SC C4 C CR6 0.000 -6.206 0.533 4.921
SC N3 N NRD6 0.000 -5.419 1.192 4.081
SC N4 N NH2 0.000 -6.272 0.905 6.244
SC HN42 H H 0.000 -6.874 0.403 6.888
SC HN41 H H 0.000 -5.721 1.684 6.586
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
SC S2P n/a P START
SC P S2P "O5'" .
SC OP3 P HOP3 .
SC HOP3 OP3 . .
SC OP1 P HOP1 .
SC HOP1 OP1 . .
SC "O5'" P "C5'" .
SC "C5'" "O5'" "C4'" .
SC "H5'" "C5'" . .
SC "H5''" "C5'" . .
SC "C4'" "C5'" "O4'" .
SC "H4'" "C4'" . .
SC "C3'" "C4'" "C2'" .
SC "H3'" "C3'" . .
SC "O3'" "C3'" "HO3'" .
SC "HO3'" "O3'" . .
SC "C2'" "C3'" "H2'" .
SC "H2''" "C2'" . .
SC "H2'" "C2'" . .
SC "O4'" "C4'" "C1'" .
SC "C1'" "O4'" N1 .
SC "H1'" "C1'" . .
SC N1 "C1'" C6 .
SC C2 N1 O2 .
SC O2 C2 . .
SC C6 N1 C5 .
SC H6 C6 . .
SC C5 C6 C4 .
SC H5 C5 . .
SC C4 C5 N4 .
SC N3 C4 . .
SC N4 C4 HN41 .
SC HN42 N4 . .
SC HN41 N4 . END
SC C2 N3 . ADD
SC "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
SC C2 N1 single 1.410 0.020
SC C6 N1 single 1.337 0.020
SC N1 "C1'" single 1.465 0.020
SC C2 N3 single 1.350 0.020
SC O2 C2 double 1.250 0.020
SC N3 C4 double 1.350 0.020
SC C4 C5 single 1.390 0.020
SC N4 C4 single 1.355 0.020
SC C5 C6 double 1.390 0.020
SC H5 C5 single 1.083 0.020
SC H6 C6 single 1.083 0.020
SC HN41 N4 single 1.010 0.020
SC HN42 N4 single 1.010 0.020
SC "C1'" "C2'" single 1.524 0.020
SC "C1'" "O4'" single 1.426 0.020
SC "H1'" "C1'" single 1.099 0.020
SC "C2'" "C3'" single 1.524 0.020
SC "H2'" "C2'" single 1.092 0.020
SC "H2''" "C2'" single 1.092 0.020
SC "C3'" "C4'" single 1.524 0.020
SC "O3'" "C3'" single 1.432 0.020
SC "H3'" "C3'" single 1.099 0.020
SC "O4'" "C4'" single 1.426 0.020
SC "C4'" "C5'" single 1.524 0.020
SC "H4'" "C4'" single 1.099 0.020
SC "HO3'" "O3'" single 0.967 0.020
SC "C5'" "O5'" single 1.426 0.020
SC "H5'" "C5'" single 1.092 0.020
SC "H5''" "C5'" single 1.092 0.020
SC "O5'" P single 1.610 0.020
SC OP1 P single 1.610 0.020
SC P S2P double 1.950 0.020
SC OP3 P single 1.610 0.020
SC HOP1 OP1 single 0.967 0.020
SC HOP3 OP3 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
SC S2P P OP3 109.500 3.000
SC S2P P OP1 109.500 3.000
SC S2P P "O5'" 109.500 3.000
SC OP3 P OP1 109.500 3.000
SC OP3 P "O5'" 109.500 3.000
SC OP1 P "O5'" 109.500 3.000
SC P OP3 HOP3 120.000 3.000
SC P OP1 HOP1 120.000 3.000
SC P "O5'" "C5'" 120.500 3.000
SC "O5'" "C5'" "H5'" 109.470 3.000
SC "O5'" "C5'" "H5''" 109.470 3.000
SC "O5'" "C5'" "C4'" 109.470 3.000
SC "H5'" "C5'" "H5''" 107.900 3.000
SC "H5'" "C5'" "C4'" 109.470 3.000
SC "H5''" "C5'" "C4'" 109.470 3.000
SC "C5'" "C4'" "H4'" 108.340 3.000
SC "C5'" "C4'" "C3'" 111.000 3.000
SC "C5'" "C4'" "O4'" 109.470 3.000
SC "H4'" "C4'" "C3'" 108.340 3.000
SC "H4'" "C4'" "O4'" 109.470 3.000
SC "C3'" "C4'" "O4'" 109.470 3.000
SC "C4'" "C3'" "H3'" 108.340 3.000
SC "C4'" "C3'" "O3'" 109.470 3.000
SC "C4'" "C3'" "C2'" 111.000 3.000
SC "H3'" "C3'" "O3'" 109.470 3.000
SC "H3'" "C3'" "C2'" 108.340 3.000
SC "O3'" "C3'" "C2'" 109.470 3.000
SC "C3'" "O3'" "HO3'" 109.470 3.000
SC "C3'" "C2'" "H2''" 109.470 3.000
SC "C3'" "C2'" "H2'" 109.470 3.000
SC "C3'" "C2'" "C1'" 111.000 3.000
SC "H2''" "C2'" "H2'" 107.900 3.000
SC "H2''" "C2'" "C1'" 109.470 3.000
SC "H2'" "C2'" "C1'" 109.470 3.000
SC "C4'" "O4'" "C1'" 111.800 3.000
SC "O4'" "C1'" "H1'" 109.470 3.000
SC "O4'" "C1'" N1 109.470 3.000
SC "O4'" "C1'" "C2'" 109.470 3.000
SC "H1'" "C1'" N1 109.470 3.000
SC "H1'" "C1'" "C2'" 108.340 3.000
SC N1 "C1'" "C2'" 109.470 3.000
SC "C1'" N1 C2 120.000 3.000
SC "C1'" N1 C6 120.000 3.000
SC C2 N1 C6 120.000 3.000
SC N1 C2 O2 120.000 3.000
SC N1 C2 N3 120.000 3.000
SC O2 C2 N3 120.000 3.000
SC N1 C6 H6 120.000 3.000
SC N1 C6 C5 120.000 3.000
SC H6 C6 C5 120.000 3.000
SC C6 C5 H5 120.000 3.000
SC C6 C5 C4 120.000 3.000
SC H5 C5 C4 120.000 3.000
SC C5 C4 N3 120.000 3.000
SC C5 C4 N4 120.000 3.000
SC N3 C4 N4 120.000 3.000
SC C4 N3 C2 120.000 3.000
SC C4 N4 HN42 120.000 3.000
SC C4 N4 HN41 120.000 3.000
SC HN42 N4 HN41 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
SC var_1 S2P P OP3 HOP3 179.956 20.000 1
SC var_2 S2P P OP1 HOP1 -60.031 20.000 1
SC var_3 S2P P "O5'" "C5'" 60.030 20.000 1
SC var_4 P "O5'" "C5'" "C4'" 179.966 20.000 1
SC var_5 "O5'" "C5'" "C4'" "O4'" 65.716 20.000 3
SC var_6 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
SC var_7 "C4'" "C3'" "O3'" "HO3'" 174.180 20.000 1
SC var_8 "C4'" "C3'" "C2'" "C1'" 30.000 20.000 3
SC var_9 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
SC var_10 "C4'" "O4'" "C1'" N1 -150.000 20.000 1
SC var_11 "O4'" "C1'" "C2'" "C3'" 0.000 20.000 3
SC var_12 "O4'" "C1'" N1 C6 -121.732 20.000 1
SC CONST_1 "C1'" N1 C2 O2 0.000 0.000 0
SC CONST_2 N1 C2 N3 C4 0.000 0.000 0
SC CONST_3 "C1'" N1 C6 C5 180.000 0.000 0
SC CONST_4 N1 C6 C5 C4 0.000 0.000 0
SC CONST_5 C6 C5 C4 N4 180.000 0.000 0
SC CONST_6 C5 C4 N3 C2 0.000 0.000 0
SC CONST_7 C5 C4 N4 HN41 179.741 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
SC chir_01 "C1'" "C2'" "O4'" N1 negativ
SC chir_02 "C3'" "C2'" "C4'" "O3'" negativ
SC 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
SC plan-1 C2 0.020
SC plan-1 N3 0.020
SC plan-1 O2 0.020
SC plan-1 N1 0.020
SC plan-1 C4 0.020
SC plan-1 C5 0.020
SC plan-1 C6 0.020
SC plan-1 N4 0.020
SC plan-1 H5 0.020
SC plan-1 H6 0.020
SC plan-1 "C1'" 0.020
SC plan-1 HN42 0.020
SC plan-1 HN41 0.020
SC plan-2 N4 0.020
SC plan-2 C4 0.020
SC plan-2 HN41 0.020
SC plan-2 HN42 0.020
# ------------------------------------------------------
|
