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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
DOC DOC '2',3'-DIDEOXYCYTIDINE-5'-MONOPHOSPHA' non-polymer 31 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DOC
#
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
DOC OP2 O OP -0.666 0.000 0.000 0.000
DOC P P P 0.000 -1.212 0.858 -0.290
DOC OP3 O OP -0.666 -0.985 1.634 -1.568
DOC OP1 O OP -0.666 -1.432 1.823 0.855
DOC "O5'" O O2 0.000 -2.508 -0.083 -0.455
DOC "C5'" C CH2 0.000 -3.613 0.781 -0.726
DOC "H5'" H H 0.000 -3.419 1.341 -1.643
DOC "H5''" H H 0.000 -3.741 1.478 0.105
DOC "C4'" C CH1 0.000 -4.884 -0.053 -0.895
DOC "H4'" H H 0.000 -4.755 -0.795 -1.695
DOC "C3'" C CH2 0.000 -6.101 0.859 -1.190
DOC "H3'1" H H 0.000 -6.222 1.079 -2.253
DOC "H3'2" H H 0.000 -6.081 1.794 -0.626
DOC "C2'" C CH2 0.000 -7.284 -0.013 -0.705
DOC "H2''" H H 0.000 -7.760 -0.552 -1.527
DOC "H2'" H H 0.000 -8.036 0.575 -0.174
DOC "O4'" O O2 0.000 -5.239 -0.703 0.346
DOC "C1'" C CH1 0.000 -6.638 -1.020 0.265
DOC "H1'" H H 0.000 -6.768 -2.042 -0.117
DOC N1 N NR6 0.000 -7.254 -0.901 1.589
DOC C2 C CR6 0.000 -7.199 0.269 2.249
DOC O2 O O 0.000 -6.636 1.222 1.737
DOC C6 C CR16 0.000 -7.880 -1.977 2.145
DOC H6 H H 0.000 -7.928 -2.918 1.611
DOC C5 C CR16 0.000 -8.441 -1.856 3.371
DOC H5 H H 0.000 -8.937 -2.700 3.834
DOC C4 C CR6 0.000 -8.369 -0.615 4.035
DOC N3 N NRD6 0.000 -7.751 0.405 3.454
DOC N4 N NH2 0.000 -8.935 -0.462 5.280
DOC HN42 H H 0.000 -9.409 -1.239 5.726
DOC HN41 H H 0.000 -8.882 0.428 5.762
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
DOC OP2 n/a P START
DOC P OP2 "O5'" .
DOC OP3 P . .
DOC OP1 P . .
DOC "O5'" P "C5'" .
DOC "C5'" "O5'" "C4'" .
DOC "H5'" "C5'" . .
DOC "H5''" "C5'" . .
DOC "C4'" "C5'" "O4'" .
DOC "H4'" "C4'" . .
DOC "C3'" "C4'" "C2'" .
DOC "H3'1" "C3'" . .
DOC "H3'2" "C3'" . .
DOC "C2'" "C3'" "H2'" .
DOC "H2''" "C2'" . .
DOC "H2'" "C2'" . .
DOC "O4'" "C4'" "C1'" .
DOC "C1'" "O4'" N1 .
DOC "H1'" "C1'" . .
DOC N1 "C1'" C6 .
DOC C2 N1 O2 .
DOC O2 C2 . .
DOC C6 N1 C5 .
DOC H6 C6 . .
DOC C5 C6 C4 .
DOC H5 C5 . .
DOC C4 C5 N4 .
DOC N3 C4 . .
DOC N4 C4 HN41 .
DOC HN42 N4 . .
DOC HN41 N4 . END
DOC C2 N3 . ADD
DOC "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
DOC C2 N1 single 1.410 0.020
DOC C6 N1 single 1.337 0.020
DOC N1 "C1'" single 1.465 0.020
DOC C2 N3 single 1.350 0.020
DOC O2 C2 double 1.250 0.020
DOC N3 C4 double 1.350 0.020
DOC C4 C5 single 1.390 0.020
DOC N4 C4 single 1.355 0.020
DOC C5 C6 double 1.390 0.020
DOC H5 C5 single 1.083 0.020
DOC H6 C6 single 1.083 0.020
DOC HN41 N4 single 1.010 0.020
DOC HN42 N4 single 1.010 0.020
DOC "C1'" "C2'" single 1.524 0.020
DOC "C1'" "O4'" single 1.426 0.020
DOC "H1'" "C1'" single 1.099 0.020
DOC "C2'" "C3'" single 1.524 0.020
DOC "H2'" "C2'" single 1.092 0.020
DOC "H2''" "C2'" single 1.092 0.020
DOC "C3'" "C4'" single 1.524 0.020
DOC "H3'1" "C3'" single 1.092 0.020
DOC "H3'2" "C3'" single 1.092 0.020
DOC "O4'" "C4'" single 1.426 0.020
DOC "C4'" "C5'" single 1.524 0.020
DOC "H4'" "C4'" single 1.099 0.020
DOC "C5'" "O5'" single 1.426 0.020
DOC "H5'" "C5'" single 1.092 0.020
DOC "H5''" "C5'" single 1.092 0.020
DOC "O5'" P single 1.610 0.020
DOC OP1 P deloc 1.510 0.020
DOC P OP2 deloc 1.510 0.020
DOC OP3 P 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
DOC OP2 P OP3 119.900 3.000
DOC OP2 P OP1 119.900 3.000
DOC OP2 P "O5'" 108.200 3.000
DOC OP3 P OP1 119.900 3.000
DOC OP3 P "O5'" 108.200 3.000
DOC OP1 P "O5'" 108.200 3.000
DOC P "O5'" "C5'" 120.500 3.000
DOC "O5'" "C5'" "H5'" 109.470 3.000
DOC "O5'" "C5'" "H5''" 109.470 3.000
DOC "O5'" "C5'" "C4'" 109.470 3.000
DOC "H5'" "C5'" "H5''" 107.900 3.000
DOC "H5'" "C5'" "C4'" 109.470 3.000
DOC "H5''" "C5'" "C4'" 109.470 3.000
DOC "C5'" "C4'" "H4'" 108.340 3.000
DOC "C5'" "C4'" "C3'" 109.470 3.000
DOC "C5'" "C4'" "O4'" 109.470 3.000
DOC "H4'" "C4'" "C3'" 108.340 3.000
DOC "H4'" "C4'" "O4'" 109.470 3.000
DOC "C3'" "C4'" "O4'" 109.470 3.000
DOC "C4'" "C3'" "H3'1" 109.470 3.000
DOC "C4'" "C3'" "H3'2" 109.470 3.000
DOC "C4'" "C3'" "C2'" 111.000 3.000
DOC "H3'1" "C3'" "H3'2" 107.900 3.000
DOC "H3'1" "C3'" "C2'" 109.470 3.000
DOC "H3'2" "C3'" "C2'" 109.470 3.000
DOC "C3'" "C2'" "H2''" 109.470 3.000
DOC "C3'" "C2'" "H2'" 109.470 3.000
DOC "C3'" "C2'" "C1'" 111.000 3.000
DOC "H2''" "C2'" "H2'" 107.900 3.000
DOC "H2''" "C2'" "C1'" 109.470 3.000
DOC "H2'" "C2'" "C1'" 109.470 3.000
DOC "C4'" "O4'" "C1'" 111.800 3.000
DOC "O4'" "C1'" "H1'" 109.470 3.000
DOC "O4'" "C1'" N1 109.470 3.000
DOC "O4'" "C1'" "C2'" 109.470 3.000
DOC "H1'" "C1'" N1 109.470 3.000
DOC "H1'" "C1'" "C2'" 108.340 3.000
DOC N1 "C1'" "C2'" 109.470 3.000
DOC "C1'" N1 C2 120.000 3.000
DOC "C1'" N1 C6 120.000 3.000
DOC C2 N1 C6 120.000 3.000
DOC N1 C2 O2 120.000 3.000
DOC N1 C2 N3 120.000 3.000
DOC O2 C2 N3 120.000 3.000
DOC N1 C6 H6 120.000 3.000
DOC N1 C6 C5 120.000 3.000
DOC H6 C6 C5 120.000 3.000
DOC C6 C5 H5 120.000 3.000
DOC C6 C5 C4 120.000 3.000
DOC H5 C5 C4 120.000 3.000
DOC C5 C4 N3 120.000 3.000
DOC C5 C4 N4 120.000 3.000
DOC N3 C4 N4 120.000 3.000
DOC C4 N3 C2 120.000 3.000
DOC C4 N4 HN42 120.000 3.000
DOC C4 N4 HN41 120.000 3.000
DOC 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
DOC var_1 OP2 P "O5'" "C5'" -179.965 20.000 1
DOC var_2 P "O5'" "C5'" "C4'" -179.988 20.000 1
DOC var_3 "O5'" "C5'" "C4'" "O4'" 65.653 20.000 3
DOC var_4 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
DOC var_5 "C4'" "C3'" "C2'" "C1'" 30.000 20.000 3
DOC var_6 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
DOC var_7 "C4'" "O4'" "C1'" N1 -150.000 20.000 1
DOC var_8 "O4'" "C1'" "C2'" "C3'" 0.000 20.000 3
DOC var_9 "O4'" "C1'" N1 C6 -121.722 20.000 1
DOC CONST_1 "C1'" N1 C2 O2 0.000 0.000 0
DOC CONST_2 N1 C2 N3 C4 0.000 0.000 0
DOC CONST_3 "C1'" N1 C6 C5 180.000 0.000 0
DOC CONST_4 N1 C6 C5 C4 0.000 0.000 0
DOC CONST_5 C6 C5 C4 N4 180.000 0.000 0
DOC CONST_6 C5 C4 N3 C2 0.000 0.000 0
DOC CONST_7 C5 C4 N4 HN41 179.773 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
DOC chir_01 "C1'" "C2'" "O4'" N1 negativ
DOC chir_02 "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
DOC plan-1 C2 0.020
DOC plan-1 N3 0.020
DOC plan-1 O2 0.020
DOC plan-1 N1 0.020
DOC plan-1 C4 0.020
DOC plan-1 C5 0.020
DOC plan-1 C6 0.020
DOC plan-1 N4 0.020
DOC plan-1 H5 0.020
DOC plan-1 H6 0.020
DOC plan-1 "C1'" 0.020
DOC plan-1 HN42 0.020
DOC plan-1 HN41 0.020
DOC plan-2 N4 0.020
DOC plan-2 C4 0.020
DOC plan-2 HN41 0.020
DOC plan-2 HN42 0.020
# ------------------------------------------------------
|
