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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
2PR 2PR '2-AMINO-9-[2-DEOXYRIBOFURANOSYL]-9H-' DNA 34 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2PR
#
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
2PR OP3 O OP -0.666 0.000 0.000 0.000
2PR P P P 0.000 -0.823 0.690 1.065
2PR OP1 O OP -0.666 -0.961 -0.219 2.267
2PR OP2 O OP -0.666 -0.137 1.973 1.480
2PR "O5'" O O2 0.000 -2.284 1.029 0.478
2PR "C5'" C CH2 0.000 -3.332 1.589 1.272
2PR "H5'" H H 0.000 -3.010 2.553 1.671
2PR "H5''" H H 0.000 -3.562 0.914 2.099
2PR "C4'" C CH1 0.000 -4.579 1.783 0.409
2PR "H4'" H H 0.000 -4.351 2.411 -0.464
2PR "C3'" C CH1 0.000 -5.729 2.403 1.242
2PR "H3'" H H 0.000 -5.733 2.001 2.265
2PR "C2'" C CH2 0.000 -6.982 1.937 0.462
2PR "H2'" H H 0.000 -7.350 2.707 -0.220
2PR "H2''" H H 0.000 -7.789 1.629 1.130
2PR "C1'" C CH1 0.000 -6.493 0.722 -0.349
2PR "H1'" H H 0.000 -6.584 0.929 -1.425
2PR "O4'" O O2 0.000 -5.113 0.508 -0.007
2PR N9 N NR5 0.000 -7.283 -0.461 0.000
2PR C4 C CR56 0.000 -8.487 -0.825 -0.549
2PR C5 C CR56 0.000 -8.859 -2.023 0.092
2PR N7 N NRD5 0.000 -7.882 -2.314 0.988
2PR C8 C CR15 0.000 -6.958 -1.400 0.935
2PR H8 H H 0.000 -6.063 -1.386 1.543
2PR N3 N NRD6 0.000 -9.278 -0.322 -1.486
2PR C2 C CR6 0.000 -10.408 -0.931 -1.807
2PR N2 N NH2 0.000 -11.216 -0.376 -2.785
2PR HN22 H H 0.000 -10.945 0.486 -3.251
2PR HN21 H H 0.000 -12.089 -0.823 -3.050
2PR N1 N NRD6 0.000 -10.794 -2.058 -1.220
2PR C6 C CR16 0.000 -10.060 -2.628 -0.280
2PR H6 H H 0.000 -10.384 -3.548 0.191
2PR "O3'" O OH1 0.000 -5.639 3.829 1.256
2PR "HO3'" H H 0.000 -6.337 4.263 1.765
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
2PR OP3 n/a P START
2PR P OP3 "O5'" .
2PR OP1 P . .
2PR OP2 P . .
2PR "O5'" P "C5'" .
2PR "C5'" "O5'" "C4'" .
2PR "H5'" "C5'" . .
2PR "H5''" "C5'" . .
2PR "C4'" "C5'" "C3'" .
2PR "H4'" "C4'" . .
2PR "C3'" "C4'" "O3'" .
2PR "H3'" "C3'" . .
2PR "C2'" "C3'" "C1'" .
2PR "H2'" "C2'" . .
2PR "H2''" "C2'" . .
2PR "C1'" "C2'" N9 .
2PR "H1'" "C1'" . .
2PR "O4'" "C1'" . .
2PR N9 "C1'" C4 .
2PR C4 N9 N3 .
2PR C5 C4 N7 .
2PR N7 C5 C8 .
2PR C8 N7 H8 .
2PR H8 C8 . .
2PR N3 C4 C2 .
2PR C2 N3 N1 .
2PR N2 C2 HN21 .
2PR HN22 N2 . .
2PR HN21 N2 . .
2PR N1 C2 C6 .
2PR C6 N1 H6 .
2PR H6 C6 . .
2PR "O3'" "C3'" . END
2PR "HO3'" "O3'" . .
2PR "C4'" "O4'" . ADD
2PR N9 C8 . ADD
2PR C5 C6 . 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
2PR P OP3 deloc 1.510 0.020
2PR OP1 P deloc 1.510 0.020
2PR OP2 P deloc 1.510 0.020
2PR "O5'" P single 1.610 0.020
2PR "C5'" "O5'" single 1.426 0.020
2PR "C4'" "C5'" single 1.524 0.020
2PR "H5'" "C5'" single 1.092 0.020
2PR "H5''" "C5'" single 1.092 0.020
2PR "C4'" "O4'" single 1.426 0.020
2PR "C3'" "C4'" single 1.524 0.020
2PR "H4'" "C4'" single 1.099 0.020
2PR "O4'" "C1'" single 1.426 0.020
2PR "O3'" "C3'" single 1.432 0.020
2PR "C2'" "C3'" single 1.524 0.020
2PR "H3'" "C3'" single 1.099 0.020
2PR "HO3'" "O3'" single 0.967 0.020
2PR "C1'" "C2'" single 1.524 0.020
2PR "H2'" "C2'" single 1.092 0.020
2PR "H2''" "C2'" single 1.092 0.020
2PR N9 "C1'" single 1.485 0.020
2PR "H1'" "C1'" single 1.099 0.020
2PR N9 C8 single 1.337 0.020
2PR C4 N9 single 1.337 0.020
2PR C8 N7 double 1.350 0.020
2PR H8 C8 single 1.083 0.020
2PR N7 C5 single 1.350 0.020
2PR C5 C6 single 1.390 0.020
2PR C5 C4 double 1.490 0.020
2PR C6 N1 double 1.337 0.020
2PR H6 C6 single 1.083 0.020
2PR N1 C2 single 1.350 0.020
2PR N2 C2 single 1.355 0.020
2PR C2 N3 double 1.350 0.020
2PR HN21 N2 single 1.010 0.020
2PR HN22 N2 single 1.010 0.020
2PR N3 C4 single 1.355 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
2PR OP3 P OP1 119.900 3.000
2PR OP3 P OP2 119.900 3.000
2PR OP3 P "O5'" 108.200 3.000
2PR OP1 P OP2 119.900 3.000
2PR OP1 P "O5'" 108.200 3.000
2PR OP2 P "O5'" 108.200 3.000
2PR P "O5'" "C5'" 120.500 3.000
2PR "O5'" "C5'" "H5'" 109.470 3.000
2PR "O5'" "C5'" "H5''" 109.470 3.000
2PR "O5'" "C5'" "C4'" 109.470 3.000
2PR "H5'" "C5'" "H5''" 107.900 3.000
2PR "H5'" "C5'" "C4'" 109.470 3.000
2PR "H5''" "C5'" "C4'" 109.470 3.000
2PR "C5'" "C4'" "H4'" 108.340 3.000
2PR "C5'" "C4'" "C3'" 111.000 3.000
2PR "C5'" "C4'" "O4'" 109.470 3.000
2PR "H4'" "C4'" "C3'" 108.340 3.000
2PR "H4'" "C4'" "O4'" 109.470 3.000
2PR "C3'" "C4'" "O4'" 109.470 3.000
2PR "C4'" "C3'" "H3'" 108.340 3.000
2PR "C4'" "C3'" "C2'" 111.000 3.000
2PR "C4'" "C3'" "O3'" 109.470 3.000
2PR "H3'" "C3'" "C2'" 108.340 3.000
2PR "H3'" "C3'" "O3'" 109.470 3.000
2PR "C2'" "C3'" "O3'" 109.470 3.000
2PR "C3'" "C2'" "H2'" 109.470 3.000
2PR "C3'" "C2'" "H2''" 109.470 3.000
2PR "C3'" "C2'" "C1'" 111.000 3.000
2PR "H2'" "C2'" "H2''" 107.900 3.000
2PR "H2'" "C2'" "C1'" 109.470 3.000
2PR "H2''" "C2'" "C1'" 109.470 3.000
2PR "C2'" "C1'" "H1'" 108.340 3.000
2PR "C2'" "C1'" "O4'" 109.470 3.000
2PR "C2'" "C1'" N9 109.470 3.000
2PR "H1'" "C1'" "O4'" 109.470 3.000
2PR "H1'" "C1'" N9 109.470 3.000
2PR "O4'" "C1'" N9 109.470 3.000
2PR "C1'" "O4'" "C4'" 111.800 3.000
2PR "C1'" N9 C4 126.000 3.000
2PR "C1'" N9 C8 126.000 3.000
2PR C4 N9 C8 108.000 3.000
2PR N9 C4 C5 108.000 3.000
2PR N9 C4 N3 132.000 3.000
2PR C5 C4 N3 120.000 3.000
2PR C4 C5 N7 108.000 3.000
2PR C4 C5 C6 120.000 3.000
2PR N7 C5 C6 132.000 3.000
2PR C5 N7 C8 108.000 3.000
2PR N7 C8 H8 126.000 3.000
2PR N7 C8 N9 108.000 3.000
2PR H8 C8 N9 126.000 3.000
2PR C4 N3 C2 120.000 3.000
2PR N3 C2 N2 120.000 3.000
2PR N3 C2 N1 120.000 3.000
2PR N2 C2 N1 120.000 3.000
2PR C2 N2 HN22 120.000 3.000
2PR C2 N2 HN21 120.000 3.000
2PR HN22 N2 HN21 120.000 3.000
2PR C2 N1 C6 120.000 3.000
2PR N1 C6 H6 120.000 3.000
2PR N1 C6 C5 120.000 3.000
2PR H6 C6 C5 120.000 3.000
2PR "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
2PR var_1 OP3 P "O5'" "C5'" 174.991 20.000 1
2PR var_2 P "O5'" "C5'" "C4'" -179.983 20.000 1
2PR var_3 "O5'" "C5'" "C4'" "C3'" -179.449 20.000 3
2PR var_4 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
2PR var_5 "C5'" "C4'" "C3'" "O3'" 90.000 20.000 3
2PR var_6 "C4'" "C3'" "C2'" "C1'" 30.000 20.000 3
2PR var_7 "C3'" "C2'" "C1'" N9 120.000 20.000 3
2PR var_8 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
2PR var_9 "C2'" "C1'" N9 C4 85.411 20.000 1
2PR CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
2PR CONST_2 "C1'" N9 C4 N3 0.000 0.000 0
2PR CONST_3 N9 C4 C5 N7 0.000 0.000 0
2PR CONST_4 C4 C5 C6 N1 0.000 0.000 0
2PR CONST_5 C4 C5 N7 C8 0.000 0.000 0
2PR CONST_6 C5 N7 C8 N9 0.000 0.000 0
2PR CONST_7 N9 C4 N3 C2 180.000 0.000 0
2PR CONST_8 C4 N3 C2 N1 0.000 0.000 0
2PR CONST_9 N3 C2 N2 HN21 -179.958 0.000 0
2PR CONST_10 N3 C2 N1 C6 0.000 0.000 0
2PR CONST_11 C2 N1 C6 C5 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
2PR chir_01 "C4'" "C5'" "O4'" "C3'" negativ
2PR chir_02 "C3'" "C4'" "O3'" "C2'" negativ
2PR chir_03 "C1'" "O4'" "C2'" N9 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
2PR plan-1 N9 0.020
2PR plan-1 "C1'" 0.020
2PR plan-1 C8 0.020
2PR plan-1 C4 0.020
2PR plan-1 N7 0.020
2PR plan-1 H8 0.020
2PR plan-1 C5 0.020
2PR plan-1 C6 0.020
2PR plan-1 N1 0.020
2PR plan-1 C2 0.020
2PR plan-1 N3 0.020
2PR plan-1 H6 0.020
2PR plan-1 N2 0.020
2PR plan-1 HN22 0.020
2PR plan-1 HN21 0.020
2PR plan-2 N2 0.020
2PR plan-2 C2 0.020
2PR plan-2 HN21 0.020
2PR plan-2 HN22 0.020
# ------------------------------------------------------
|
