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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
DRP DRP '2-DEOXYRIBOFURANOSYL-PYRIDINE-5'-MON' non-polymer 30 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DRP
#
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
DRP O3P O OP -0.666 0.000 0.000 0.000
DRP P P P 0.000 -0.554 -1.213 0.715
DRP O1P O OP -0.666 0.096 -2.527 0.341
DRP O2P O OP -0.666 -0.453 -0.832 2.175
DRP "O5'" O O2 0.000 -2.140 -1.122 0.403
DRP "C5'" C CH2 0.000 -2.825 0.076 0.723
DRP "H5'1" H H 0.000 -2.391 0.910 0.168
DRP "H5'2" H H 0.000 -2.747 0.272 1.794
DRP "C4'" C CH1 0.000 -4.286 -0.083 0.341
DRP "H4'" H H 0.000 -4.358 -0.313 -0.731
DRP "C3'" C CH1 0.000 -5.131 1.141 0.649
DRP "H3'" H H 0.000 -4.842 1.574 1.617
DRP "O3'" O OH1 0.000 -5.058 2.116 -0.370
DRP H3T H H 0.000 -4.134 2.244 -0.621
DRP "C2'" C CH2 0.000 -6.514 0.535 0.733
DRP "H2'2" H H 0.000 -6.975 0.406 -0.249
DRP "H2'1" H H 0.000 -7.185 1.109 1.376
DRP "O4'" O O2 0.000 -4.871 -1.155 1.097
DRP "C1'" C CH1 0.000 -6.253 -0.833 1.358
DRP "H1'" H H 0.000 -6.887 -1.575 0.853
DRP C1 C CR6 0.000 -6.550 -0.872 2.840
DRP C6 C CR16 0.000 -5.581 -0.530 3.776
DRP H6 H H 0.000 -4.593 -0.228 3.450
DRP C5 C CR16 0.000 -5.883 -0.577 5.133
DRP H5 H H 0.000 -5.144 -0.315 5.880
DRP C4 C CR16 0.000 -7.160 -0.969 5.498
DRP H4 H H 0.000 -7.397 -1.006 6.555
DRP N3 N NRD6 0.000 -8.129 -1.308 4.619
DRP C2 C CR16 0.000 -7.798 -1.251 3.310
DRP H2 H H 0.000 -8.554 -1.519 2.583
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
DRP O3P n/a P START
DRP P O3P "O5'" .
DRP O1P P . .
DRP O2P P . .
DRP "O5'" P "C5'" .
DRP "C5'" "O5'" "C4'" .
DRP "H5'1" "C5'" . .
DRP "H5'2" "C5'" . .
DRP "C4'" "C5'" "O4'" .
DRP "H4'" "C4'" . .
DRP "C3'" "C4'" "C2'" .
DRP "H3'" "C3'" . .
DRP "O3'" "C3'" H3T .
DRP H3T "O3'" . .
DRP "C2'" "C3'" "H2'1" .
DRP "H2'2" "C2'" . .
DRP "H2'1" "C2'" . .
DRP "O4'" "C4'" "C1'" .
DRP "C1'" "O4'" C1 .
DRP "H1'" "C1'" . .
DRP C1 "C1'" C6 .
DRP C6 C1 C5 .
DRP H6 C6 . .
DRP C5 C6 C4 .
DRP H5 C5 . .
DRP C4 C5 N3 .
DRP H4 C4 . .
DRP N3 C4 C2 .
DRP C2 N3 H2 .
DRP H2 C2 . END
DRP C1 C2 . ADD
DRP "C2'" "C1'" . 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
DRP O1P P deloc 1.510 0.020
DRP O2P P deloc 1.510 0.020
DRP "O5'" P single 1.610 0.020
DRP P O3P deloc 1.510 0.020
DRP "C5'" "O5'" single 1.426 0.020
DRP C1 C2 double 1.390 0.020
DRP C6 C1 single 1.390 0.020
DRP C1 "C1'" single 1.480 0.020
DRP C2 N3 single 1.337 0.020
DRP H2 C2 single 1.083 0.020
DRP N3 C4 double 1.337 0.020
DRP C4 C5 single 1.390 0.020
DRP H4 C4 single 1.083 0.020
DRP C5 C6 double 1.390 0.020
DRP H5 C5 single 1.083 0.020
DRP H6 C6 single 1.083 0.020
DRP "C2'" "C1'" single 1.524 0.020
DRP "C2'" "C3'" single 1.524 0.020
DRP "H2'1" "C2'" single 1.092 0.020
DRP "H2'2" "C2'" single 1.092 0.020
DRP "C4'" "C5'" single 1.524 0.020
DRP "H5'1" "C5'" single 1.092 0.020
DRP "H5'2" "C5'" single 1.092 0.020
DRP "O4'" "C4'" single 1.426 0.020
DRP "C3'" "C4'" single 1.524 0.020
DRP "H4'" "C4'" single 1.099 0.020
DRP "C1'" "O4'" single 1.426 0.020
DRP "H1'" "C1'" single 1.099 0.020
DRP "O3'" "C3'" single 1.432 0.020
DRP "H3'" "C3'" single 1.099 0.020
DRP H3T "O3'" 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
DRP O3P P O1P 119.900 3.000
DRP O3P P O2P 119.900 3.000
DRP O3P P "O5'" 108.200 3.000
DRP O1P P O2P 119.900 3.000
DRP O1P P "O5'" 108.200 3.000
DRP O2P P "O5'" 108.200 3.000
DRP P "O5'" "C5'" 120.500 3.000
DRP "O5'" "C5'" "H5'1" 109.470 3.000
DRP "O5'" "C5'" "H5'2" 109.470 3.000
DRP "O5'" "C5'" "C4'" 109.470 3.000
DRP "H5'1" "C5'" "H5'2" 107.900 3.000
DRP "H5'1" "C5'" "C4'" 109.470 3.000
DRP "H5'2" "C5'" "C4'" 109.470 3.000
DRP "C5'" "C4'" "H4'" 108.340 3.000
DRP "C5'" "C4'" "C3'" 111.000 3.000
DRP "C5'" "C4'" "O4'" 109.470 3.000
DRP "H4'" "C4'" "C3'" 108.340 3.000
DRP "H4'" "C4'" "O4'" 109.470 3.000
DRP "C3'" "C4'" "O4'" 109.470 3.000
DRP "C4'" "C3'" "H3'" 108.340 3.000
DRP "C4'" "C3'" "O3'" 109.470 3.000
DRP "C4'" "C3'" "C2'" 111.000 3.000
DRP "H3'" "C3'" "O3'" 109.470 3.000
DRP "H3'" "C3'" "C2'" 108.340 3.000
DRP "O3'" "C3'" "C2'" 109.470 3.000
DRP "C3'" "O3'" H3T 109.470 3.000
DRP "C3'" "C2'" "H2'2" 109.470 3.000
DRP "C3'" "C2'" "H2'1" 109.470 3.000
DRP "C3'" "C2'" "C1'" 111.000 3.000
DRP "H2'2" "C2'" "H2'1" 107.900 3.000
DRP "H2'2" "C2'" "C1'" 109.470 3.000
DRP "H2'1" "C2'" "C1'" 109.470 3.000
DRP "C4'" "O4'" "C1'" 111.800 3.000
DRP "O4'" "C1'" "H1'" 109.470 3.000
DRP "O4'" "C1'" C1 109.470 3.000
DRP "O4'" "C1'" "C2'" 109.470 3.000
DRP "H1'" "C1'" C1 109.470 3.000
DRP "H1'" "C1'" "C2'" 108.340 3.000
DRP C1 "C1'" "C2'" 109.470 3.000
DRP "C1'" C1 C6 120.000 3.000
DRP "C1'" C1 C2 120.000 3.000
DRP C6 C1 C2 120.000 3.000
DRP C1 C6 H6 120.000 3.000
DRP C1 C6 C5 120.000 3.000
DRP H6 C6 C5 120.000 3.000
DRP C6 C5 H5 120.000 3.000
DRP C6 C5 C4 120.000 3.000
DRP H5 C5 C4 120.000 3.000
DRP C5 C4 H4 120.000 3.000
DRP C5 C4 N3 120.000 3.000
DRP H4 C4 N3 120.000 3.000
DRP C4 N3 C2 120.000 3.000
DRP N3 C2 H2 120.000 3.000
DRP N3 C2 C1 120.000 3.000
DRP H2 C2 C1 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
DRP var_1 O3P P "O5'" "C5'" -54.236 20.000 1
DRP var_2 P "O5'" "C5'" "C4'" -179.963 20.000 1
DRP var_3 "O5'" "C5'" "C4'" "O4'" 61.661 20.000 3
DRP var_4 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
DRP var_5 "C4'" "C3'" "O3'" H3T -46.204 20.000 1
DRP var_6 "C4'" "C3'" "C2'" "C1'" 30.000 20.000 3
DRP var_7 "C3'" "C2'" "C1'" "O4'" -30.000 20.000 3
DRP var_8 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
DRP var_9 "C4'" "O4'" "C1'" C1 -120.000 20.000 1
DRP var_10 "O4'" "C1'" C1 C6 32.095 20.000 1
DRP CONST_1 "C1'" C1 C2 N3 180.000 0.000 0
DRP CONST_2 "C1'" C1 C6 C5 180.000 0.000 0
DRP CONST_3 C1 C6 C5 C4 0.000 0.000 0
DRP CONST_4 C6 C5 C4 N3 0.000 0.000 0
DRP CONST_5 C5 C4 N3 C2 0.000 0.000 0
DRP CONST_6 C4 N3 C2 C1 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
DRP chir_01 "C4'" "C5'" "O4'" "C3'" negativ
DRP chir_02 "C1'" C1 "C2'" "O4'" negativ
DRP chir_03 "C3'" "C2'" "C4'" "O3'" negativ
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
DRP plan-1 C1 0.020
DRP plan-1 C2 0.020
DRP plan-1 C6 0.020
DRP plan-1 "C1'" 0.020
DRP plan-1 N3 0.020
DRP plan-1 C4 0.020
DRP plan-1 C5 0.020
DRP plan-1 H2 0.020
DRP plan-1 H4 0.020
DRP plan-1 H5 0.020
DRP plan-1 H6 0.020
# ------------------------------------------------------
|
