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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
PRN PRN '. ' DNA 32 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PRN
#
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
PRN OP3 O OP -0.666 0.000 0.000 0.000
PRN P P P 0.000 -1.207 0.108 -0.906
PRN OP1 O OP -0.666 -1.558 -1.263 -1.443
PRN OP2 O OP -0.666 -0.892 1.035 -2.059
PRN "O5'" O O2 0.000 -2.455 0.692 -0.072
PRN "C5'" C CH2 0.000 -2.703 -0.223 0.996
PRN "H5'" H H 0.000 -1.814 -0.295 1.626
PRN "H5''" H H 0.000 -2.937 -1.206 0.584
PRN "C4'" C CH1 0.000 -3.883 0.276 1.832
PRN "H4'" H H 0.000 -3.656 1.261 2.263
PRN "O4'" O O2 0.000 -5.080 0.346 1.022
PRN "C1'" C CH1 0.000 -6.177 0.335 1.960
PRN "H1'" H H 0.000 -6.304 1.329 2.411
PRN N9 N NR5 0.000 -7.413 -0.085 1.297
PRN C4 C CR56 0.000 -8.691 0.227 1.687
PRN N3 N NRD6 0.000 -9.223 0.942 2.667
PRN C8 C CR15 0.000 -7.504 -0.865 0.183
PRN H8 H H 0.000 -6.661 -1.276 -0.358
PRN N7 N NRD5 0.000 -8.753 -1.044 -0.136
PRN C5 C CR56 0.000 -9.544 -0.392 0.751
PRN C6 C CR16 0.000 -10.921 -0.232 0.907
PRN H6 H H 0.000 -11.614 -0.693 0.214
PRN N1 N NRD6 0.000 -11.363 0.494 1.920
PRN C2 C CR16 0.000 -10.531 1.062 2.771
PRN H2 H H 0.000 -10.938 1.649 3.586
PRN "C3'" C CH1 0.000 -4.225 -0.734 2.949
PRN "H3'" H H 0.000 -3.879 -1.741 2.677
PRN "C2'" C CH2 0.000 -5.766 -0.695 3.036
PRN "H2''" H H 0.000 -6.115 -0.359 4.015
PRN "H2'" H H 0.000 -6.215 -1.664 2.804
PRN "O3'" O OH1 0.000 -3.644 -0.324 4.189
PRN "HO3'" H H 0.000 -3.915 -0.973 4.852
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
PRN OP3 n/a P START
PRN P OP3 "O5'" .
PRN OP1 P . .
PRN OP2 P . .
PRN "O5'" P "C5'" .
PRN "C5'" "O5'" "C4'" .
PRN "H5'" "C5'" . .
PRN "H5''" "C5'" . .
PRN "C4'" "C5'" "C3'" .
PRN "H4'" "C4'" . .
PRN "O4'" "C4'" "C1'" .
PRN "C1'" "O4'" N9 .
PRN "H1'" "C1'" . .
PRN N9 "C1'" C8 .
PRN C4 N9 N3 .
PRN N3 C4 . .
PRN C8 N9 N7 .
PRN H8 C8 . .
PRN N7 C8 C5 .
PRN C5 N7 C6 .
PRN C6 C5 N1 .
PRN H6 C6 . .
PRN N1 C6 C2 .
PRN C2 N1 H2 .
PRN H2 C2 . .
PRN "C3'" "C4'" "O3'" .
PRN "H3'" "C3'" . .
PRN "C2'" "C3'" "H2'" .
PRN "H2''" "C2'" . .
PRN "H2'" "C2'" . .
PRN "O3'" "C3'" . END
PRN "HO3'" "O3'" . .
PRN C2 N3 . ADD
PRN C4 C5 . ADD
PRN "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
PRN C2 N1 single 1.337 0.020
PRN N1 C6 double 1.337 0.020
PRN C2 N3 double 1.337 0.020
PRN H2 C2 single 1.083 0.020
PRN N3 C4 single 1.355 0.020
PRN C4 C5 double 1.490 0.020
PRN C4 N9 single 1.337 0.020
PRN C6 C5 single 1.390 0.020
PRN C5 N7 single 1.350 0.020
PRN H6 C6 single 1.083 0.020
PRN N7 C8 double 1.350 0.020
PRN C8 N9 single 1.337 0.020
PRN H8 C8 single 1.083 0.020
PRN N9 "C1'" single 1.485 0.020
PRN "C1'" "C2'" single 1.524 0.020
PRN "C1'" "O4'" single 1.426 0.020
PRN "H1'" "C1'" single 1.099 0.020
PRN "C2'" "C3'" single 1.524 0.020
PRN "H2'" "C2'" single 1.092 0.020
PRN "H2''" "C2'" single 1.092 0.020
PRN "O3'" "C3'" single 1.432 0.020
PRN "C3'" "C4'" single 1.524 0.020
PRN "H3'" "C3'" single 1.099 0.020
PRN "HO3'" "O3'" single 0.967 0.020
PRN "O4'" "C4'" single 1.426 0.020
PRN "C4'" "C5'" single 1.524 0.020
PRN "H4'" "C4'" single 1.099 0.020
PRN "C5'" "O5'" single 1.426 0.020
PRN "H5'" "C5'" single 1.092 0.020
PRN "H5''" "C5'" single 1.092 0.020
PRN "O5'" P single 1.610 0.020
PRN OP1 P deloc 1.510 0.020
PRN OP2 P deloc 1.510 0.020
PRN P OP3 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
PRN OP3 P OP1 119.900 3.000
PRN OP3 P OP2 119.900 3.000
PRN OP3 P "O5'" 108.200 3.000
PRN OP1 P OP2 119.900 3.000
PRN OP1 P "O5'" 108.200 3.000
PRN OP2 P "O5'" 108.200 3.000
PRN P "O5'" "C5'" 120.500 3.000
PRN "O5'" "C5'" "H5'" 109.470 3.000
PRN "O5'" "C5'" "H5''" 109.470 3.000
PRN "O5'" "C5'" "C4'" 109.470 3.000
PRN "H5'" "C5'" "H5''" 107.900 3.000
PRN "H5'" "C5'" "C4'" 109.470 3.000
PRN "H5''" "C5'" "C4'" 109.470 3.000
PRN "C5'" "C4'" "H4'" 108.340 3.000
PRN "C5'" "C4'" "O4'" 109.470 3.000
PRN "C5'" "C4'" "C3'" 111.000 3.000
PRN "H4'" "C4'" "O4'" 109.470 3.000
PRN "H4'" "C4'" "C3'" 108.340 3.000
PRN "O4'" "C4'" "C3'" 109.470 3.000
PRN "C4'" "O4'" "C1'" 111.800 3.000
PRN "O4'" "C1'" "H1'" 109.470 3.000
PRN "O4'" "C1'" N9 109.470 3.000
PRN "O4'" "C1'" "C2'" 109.470 3.000
PRN "H1'" "C1'" N9 109.470 3.000
PRN "H1'" "C1'" "C2'" 108.340 3.000
PRN N9 "C1'" "C2'" 109.470 3.000
PRN "C1'" N9 C4 126.000 3.000
PRN "C1'" N9 C8 126.000 3.000
PRN C4 N9 C8 108.000 3.000
PRN N9 C4 N3 132.000 3.000
PRN N9 C4 C5 108.000 3.000
PRN N3 C4 C5 120.000 3.000
PRN C4 N3 C2 120.000 3.000
PRN N9 C8 H8 126.000 3.000
PRN N9 C8 N7 108.000 3.000
PRN H8 C8 N7 126.000 3.000
PRN C8 N7 C5 108.000 3.000
PRN N7 C5 C6 132.000 3.000
PRN N7 C5 C4 108.000 3.000
PRN C6 C5 C4 120.000 3.000
PRN C5 C6 H6 120.000 3.000
PRN C5 C6 N1 120.000 3.000
PRN H6 C6 N1 120.000 3.000
PRN C6 N1 C2 120.000 3.000
PRN N1 C2 H2 120.000 3.000
PRN N1 C2 N3 120.000 3.000
PRN H2 C2 N3 120.000 3.000
PRN "C4'" "C3'" "H3'" 108.340 3.000
PRN "C4'" "C3'" "C2'" 111.000 3.000
PRN "C4'" "C3'" "O3'" 109.470 3.000
PRN "H3'" "C3'" "C2'" 108.340 3.000
PRN "H3'" "C3'" "O3'" 109.470 3.000
PRN "C2'" "C3'" "O3'" 109.470 3.000
PRN "C3'" "C2'" "H2''" 109.470 3.000
PRN "C3'" "C2'" "H2'" 109.470 3.000
PRN "C3'" "C2'" "C1'" 111.000 3.000
PRN "H2''" "C2'" "H2'" 107.900 3.000
PRN "H2''" "C2'" "C1'" 109.470 3.000
PRN "H2'" "C2'" "C1'" 109.470 3.000
PRN "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
PRN var_1 OP3 P "O5'" "C5'" -59.985 20.000 1
PRN var_2 P "O5'" "C5'" "C4'" 179.988 20.000 1
PRN var_3 "O5'" "C5'" "C4'" "C3'" 176.884 20.000 3
PRN var_4 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
PRN var_5 "C4'" "O4'" "C1'" N9 -150.000 20.000 1
PRN var_6 "O4'" "C1'" "C2'" "C3'" 30.000 20.000 3
PRN var_7 "O4'" "C1'" N9 C8 25.462 20.000 1
PRN CONST_1 "C1'" N9 C4 N3 0.000 0.000 0
PRN CONST_2 N9 C4 C5 N7 0.000 0.000 0
PRN CONST_3 N9 C4 N3 C2 180.000 0.000 0
PRN CONST_4 "C1'" N9 C8 N7 180.000 0.000 0
PRN CONST_5 N9 C8 N7 C5 0.000 0.000 0
PRN CONST_6 C8 N7 C5 C6 180.000 0.000 0
PRN CONST_7 N7 C5 C6 N1 180.000 0.000 0
PRN CONST_8 C5 C6 N1 C2 0.000 0.000 0
PRN CONST_9 C6 N1 C2 N3 0.000 0.000 0
PRN CONST_10 N1 C2 N3 C4 0.000 0.000 0
PRN var_8 "C5'" "C4'" "C3'" "O3'" 90.000 20.000 3
PRN var_9 "C4'" "C3'" "C2'" "C1'" 0.000 20.000 3
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
PRN chir_01 "C1'" N9 "C2'" "O4'" negativ
PRN chir_02 "C3'" "C2'" "O3'" "C4'" positiv
PRN 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
PRN plan-1 C2 0.020
PRN plan-1 N3 0.020
PRN plan-1 N1 0.020
PRN plan-1 H2 0.020
PRN plan-1 C6 0.020
PRN plan-1 C4 0.020
PRN plan-1 C5 0.020
PRN plan-1 N9 0.020
PRN plan-1 N7 0.020
PRN plan-1 C8 0.020
PRN plan-1 H6 0.020
PRN plan-1 H8 0.020
PRN plan-1 "C1'" 0.020
# ------------------------------------------------------
|
