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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
NP3 NP3 '1-[2-DEOXY-RIBOFURANOSYL]-1H-[3-NITR' non-polymer 31 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NP3
#
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
NP3 ON2 O O 0.000 0.000 0.000 0.000
NP3 N3 N N 1.000 -0.856 0.468 0.729
NP3 ON1 O O -1.000 -0.538 0.987 1.785
NP3 C3 C CR5 0.000 -2.281 0.404 0.334
NP3 C4 C CR15 0.000 -2.793 -0.160 -0.851
NP3 H4 H H 0.000 -2.217 -0.629 -1.639
NP3 C5 C CR15 0.000 -4.132 -0.009 -0.823
NP3 H5 H H 0.000 -4.824 -0.335 -1.590
NP3 C2 C CR15 0.000 -3.327 0.879 1.041
NP3 H2 H H 0.000 -3.271 1.375 2.002
NP3 N1 N NR5 0.000 -4.466 0.626 0.337
NP3 "C1'" C CH1 0.000 -5.825 0.981 0.754
NP3 "H1'" H H 0.000 -5.853 1.140 1.841
NP3 "O4'" O O2 0.000 -6.739 -0.066 0.390
NP3 "C2'" C CH2 0.000 -6.279 2.260 0.026
NP3 "H2'1" H H 0.000 -5.532 2.612 -0.689
NP3 "H2'2" H H 0.000 -6.520 3.065 0.724
NP3 "C3'" C CH1 0.000 -7.559 1.831 -0.732
NP3 "H3'" H H 0.000 -7.329 1.583 -1.778
NP3 "O3'" O OH1 0.000 -8.561 2.847 -0.658
NP3 H3T H H 0.000 -8.269 3.624 -1.153
NP3 "C4'" C CH1 0.000 -7.992 0.566 0.052
NP3 "H4'" H H 0.000 -8.543 0.845 0.961
NP3 "C5'" C CH2 0.000 -8.838 -0.352 -0.831
NP3 "H5'1" H H 0.000 -8.251 -0.665 -1.697
NP3 "H5'2" H H 0.000 -9.726 0.187 -1.170
NP3 "O5'" O O2 0.000 -9.234 -1.502 -0.082
NP3 P P P 0.000 -10.138 -2.683 -0.699
NP3 O1P O OP -0.666 -9.482 -3.216 -1.954
NP3 O2P O OP -0.666 -11.510 -2.145 -1.037
NP3 O3P O OP -0.666 -10.269 -3.800 0.314
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
NP3 ON2 n/a N3 START
NP3 N3 ON2 C3 .
NP3 ON1 N3 . .
NP3 C3 N3 C2 .
NP3 C4 C3 C5 .
NP3 H4 C4 . .
NP3 C5 C4 H5 .
NP3 H5 C5 . .
NP3 C2 C3 N1 .
NP3 H2 C2 . .
NP3 N1 C2 "C1'" .
NP3 "C1'" N1 "C2'" .
NP3 "H1'" "C1'" . .
NP3 "O4'" "C1'" . .
NP3 "C2'" "C1'" "C3'" .
NP3 "H2'1" "C2'" . .
NP3 "H2'2" "C2'" . .
NP3 "C3'" "C2'" "C4'" .
NP3 "H3'" "C3'" . .
NP3 "O3'" "C3'" H3T .
NP3 H3T "O3'" . .
NP3 "C4'" "C3'" "C5'" .
NP3 "H4'" "C4'" . .
NP3 "C5'" "C4'" "O5'" .
NP3 "H5'1" "C5'" . .
NP3 "H5'2" "C5'" . .
NP3 "O5'" "C5'" P .
NP3 P "O5'" O3P .
NP3 O1P P . .
NP3 O2P P . .
NP3 O3P P . END
NP3 "C4'" "O4'" . ADD
NP3 N1 C5 . 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
NP3 O1P P deloc 1.510 0.020
NP3 O2P P deloc 1.510 0.020
NP3 O3P P deloc 1.510 0.020
NP3 P "O5'" single 1.610 0.020
NP3 "O5'" "C5'" single 1.426 0.020
NP3 "C5'" "C4'" single 1.524 0.020
NP3 "H5'1" "C5'" single 1.092 0.020
NP3 "H5'2" "C5'" single 1.092 0.020
NP3 "C4'" "O4'" single 1.426 0.020
NP3 "C4'" "C3'" single 1.524 0.020
NP3 "H4'" "C4'" single 1.099 0.020
NP3 "O4'" "C1'" single 1.426 0.020
NP3 "C1'" N1 single 1.485 0.020
NP3 "C2'" "C1'" single 1.524 0.020
NP3 "H1'" "C1'" single 1.099 0.020
NP3 N1 C5 single 1.337 0.020
NP3 N1 C2 single 1.337 0.020
NP3 C5 C4 double 1.380 0.020
NP3 H5 C5 single 1.083 0.020
NP3 C2 C3 double 1.387 0.020
NP3 H2 C2 single 1.083 0.020
NP3 C4 C3 single 1.387 0.020
NP3 C3 N3 single 1.365 0.020
NP3 H4 C4 single 1.083 0.020
NP3 ON1 N3 single 1.400 0.020
NP3 N3 ON2 double 1.220 0.020
NP3 "C3'" "C2'" single 1.524 0.020
NP3 "H2'1" "C2'" single 1.092 0.020
NP3 "H2'2" "C2'" single 1.092 0.020
NP3 "O3'" "C3'" single 1.432 0.020
NP3 "H3'" "C3'" single 1.099 0.020
NP3 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
NP3 ON2 N3 ON1 120.000 3.000
NP3 ON2 N3 C3 120.000 3.000
NP3 ON1 N3 C3 120.000 3.000
NP3 N3 C3 C4 108.000 3.000
NP3 N3 C3 C2 108.000 3.000
NP3 C4 C3 C2 108.000 3.000
NP3 C3 C4 H4 126.000 3.000
NP3 C3 C4 C5 108.000 3.000
NP3 H4 C4 C5 126.000 3.000
NP3 C4 C5 H5 126.000 3.000
NP3 C4 C5 N1 108.000 3.000
NP3 H5 C5 N1 126.000 3.000
NP3 C3 C2 H2 126.000 3.000
NP3 C3 C2 N1 108.000 3.000
NP3 H2 C2 N1 126.000 3.000
NP3 C2 N1 "C1'" 126.000 3.000
NP3 C2 N1 C5 108.000 3.000
NP3 "C1'" N1 C5 126.000 3.000
NP3 N1 "C1'" "H1'" 109.470 3.000
NP3 N1 "C1'" "O4'" 109.470 3.000
NP3 N1 "C1'" "C2'" 109.470 3.000
NP3 "H1'" "C1'" "O4'" 109.470 3.000
NP3 "H1'" "C1'" "C2'" 108.340 3.000
NP3 "O4'" "C1'" "C2'" 109.470 3.000
NP3 "C1'" "O4'" "C4'" 111.800 3.000
NP3 "C1'" "C2'" "H2'1" 109.470 3.000
NP3 "C1'" "C2'" "H2'2" 109.470 3.000
NP3 "C1'" "C2'" "C3'" 111.000 3.000
NP3 "H2'1" "C2'" "H2'2" 107.900 3.000
NP3 "H2'1" "C2'" "C3'" 109.470 3.000
NP3 "H2'2" "C2'" "C3'" 109.470 3.000
NP3 "C2'" "C3'" "H3'" 108.340 3.000
NP3 "C2'" "C3'" "O3'" 109.470 3.000
NP3 "C2'" "C3'" "C4'" 111.000 3.000
NP3 "H3'" "C3'" "O3'" 109.470 3.000
NP3 "H3'" "C3'" "C4'" 108.340 3.000
NP3 "O3'" "C3'" "C4'" 109.470 3.000
NP3 "C3'" "O3'" H3T 109.470 3.000
NP3 "C3'" "C4'" "H4'" 108.340 3.000
NP3 "C3'" "C4'" "C5'" 111.000 3.000
NP3 "C3'" "C4'" "O4'" 109.470 3.000
NP3 "H4'" "C4'" "C5'" 108.340 3.000
NP3 "H4'" "C4'" "O4'" 109.470 3.000
NP3 "C5'" "C4'" "O4'" 109.470 3.000
NP3 "C4'" "C5'" "H5'1" 109.470 3.000
NP3 "C4'" "C5'" "H5'2" 109.470 3.000
NP3 "C4'" "C5'" "O5'" 109.470 3.000
NP3 "H5'1" "C5'" "H5'2" 107.900 3.000
NP3 "H5'1" "C5'" "O5'" 109.470 3.000
NP3 "H5'2" "C5'" "O5'" 109.470 3.000
NP3 "C5'" "O5'" P 120.500 3.000
NP3 "O5'" P O1P 108.200 3.000
NP3 "O5'" P O2P 108.200 3.000
NP3 "O5'" P O3P 108.200 3.000
NP3 O1P P O2P 119.900 3.000
NP3 O1P P O3P 119.900 3.000
NP3 O2P P O3P 119.900 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
NP3 var_1 ON2 N3 C3 C2 179.990 20.000 1
NP3 CONST_1 N3 C3 C4 C5 180.000 0.000 0
NP3 CONST_2 C3 C4 C5 N1 0.000 0.000 0
NP3 CONST_3 N3 C3 C2 N1 180.000 0.000 0
NP3 CONST_4 C3 C2 N1 "C1'" 180.000 0.000 0
NP3 CONST_5 C2 N1 C5 C4 0.000 0.000 0
NP3 var_2 C2 N1 "C1'" "C2'" 100.419 20.000 1
NP3 var_3 N1 "C1'" "O4'" "C4'" -150.000 20.000 1
NP3 var_4 N1 "C1'" "C2'" "C3'" 120.000 20.000 3
NP3 var_5 "C1'" "C2'" "C3'" "C4'" 30.000 20.000 3
NP3 var_6 "C2'" "C3'" "O3'" H3T 67.229 20.000 1
NP3 var_7 "C2'" "C3'" "C4'" "C5'" -150.000 20.000 3
NP3 var_8 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
NP3 var_9 "C3'" "C4'" "C5'" "O5'" -179.473 20.000 3
NP3 var_10 "C4'" "C5'" "O5'" P 179.975 20.000 1
NP3 var_11 "C5'" "O5'" P O3P 174.999 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
NP3 chir_01 "C4'" "C5'" "O4'" "C3'" negativ
NP3 chir_02 "C1'" "O4'" N1 "C2'" negativ
NP3 chir_03 "C3'" "C4'" "C2'" "O3'" 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
NP3 plan-1 N1 0.020
NP3 plan-1 "C1'" 0.020
NP3 plan-1 C5 0.020
NP3 plan-1 C2 0.020
NP3 plan-1 C3 0.020
NP3 plan-1 C4 0.020
NP3 plan-1 H5 0.020
NP3 plan-1 H2 0.020
NP3 plan-1 N3 0.020
NP3 plan-1 H4 0.020
NP3 plan-2 N3 0.020
NP3 plan-2 C3 0.020
NP3 plan-2 ON1 0.020
NP3 plan-2 ON2 0.020
# ------------------------------------------------------
|
