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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
CAR CAR '. ' DNA 33 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CAR
#
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
CAR OP3 O OP -0.666 0.000 0.000 0.000
CAR P P P 0.000 -0.802 -0.174 1.271
CAR OP1 O OP -0.666 -0.996 1.171 1.935
CAR OP2 O OP -0.666 -0.060 -1.098 2.212
CAR "O5'" O O2 0.000 -2.238 -0.811 0.916
CAR "C5'" C CH2 0.000 -2.886 0.102 0.030
CAR "H5'" H H 0.000 -2.282 0.225 -0.871
CAR "H5''" H H 0.000 -3.000 1.069 0.525
CAR "C4'" C CH1 0.000 -4.264 -0.444 -0.348
CAR "H4'" H H 0.000 -4.164 -1.411 -0.860
CAR "C3'" C CH1 0.000 -5.018 0.562 -1.245
CAR "H3'" H H 0.000 -4.642 1.582 -1.080
CAR "C2'" C CH1 0.000 -6.489 0.447 -0.785
CAR "H2'" H H 0.000 -7.127 0.107 -1.614
CAR "O2'" O OH1 0.000 -6.954 1.699 -0.275
CAR "HO2'" H H 0.000 -6.915 2.366 -0.974
CAR "C1'" C CH1 0.000 -6.448 -0.613 0.337
CAR "H1'" H H 0.000 -6.685 -1.607 -0.067
CAR "O4'" O O2 0.000 -5.091 -0.581 0.829
CAR N1 N NR6 0.000 -7.386 -0.260 1.406
CAR C6 C CR16 0.000 -6.966 0.509 2.448
CAR H6 H H 0.000 -5.941 0.859 2.492
CAR C5 C CR16 0.000 -7.843 0.833 3.427
CAR H5 H H 0.000 -7.533 1.451 4.260
CAR C4 C CR6 0.000 -9.166 0.352 3.346
CAR N4 N NH2 0.000 -10.077 0.661 4.330
CAR HN42 H H 0.000 -9.802 1.231 5.122
CAR HN41 H H 0.000 -11.030 0.320 4.272
CAR N3 N NRD6 0.000 -9.529 -0.395 2.312
CAR C2 C CR6 0.000 -8.655 -0.701 1.355
CAR O2 O O 0.000 -9.014 -1.389 0.414
CAR "O3'" O OH1 0.000 -4.892 0.198 -2.621
CAR "HO3'" H H 0.000 -5.380 0.860 -3.131
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
CAR OP3 n/a P START
CAR P OP3 "O5'" .
CAR OP1 P . .
CAR OP2 P . .
CAR "O5'" P "C5'" .
CAR "C5'" "O5'" "C4'" .
CAR "H5'" "C5'" . .
CAR "H5''" "C5'" . .
CAR "C4'" "C5'" "C3'" .
CAR "H4'" "C4'" . .
CAR "C3'" "C4'" "O3'" .
CAR "H3'" "C3'" . .
CAR "C2'" "C3'" "C1'" .
CAR "H2'" "C2'" . .
CAR "O2'" "C2'" "HO2'" .
CAR "HO2'" "O2'" . .
CAR "C1'" "C2'" N1 .
CAR "H1'" "C1'" . .
CAR "O4'" "C1'" . .
CAR N1 "C1'" C6 .
CAR C6 N1 C5 .
CAR H6 C6 . .
CAR C5 C6 C4 .
CAR H5 C5 . .
CAR C4 C5 N3 .
CAR N4 C4 HN41 .
CAR HN42 N4 . .
CAR HN41 N4 . .
CAR N3 C4 C2 .
CAR C2 N3 O2 .
CAR O2 C2 . .
CAR "O3'" "C3'" . END
CAR "HO3'" "O3'" . .
CAR "C4'" "O4'" . ADD
CAR N1 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
CAR OP1 P deloc 1.510 0.020
CAR OP2 P deloc 1.510 0.020
CAR P OP3 deloc 1.510 0.020
CAR "O5'" P single 1.610 0.020
CAR "C5'" "O5'" single 1.426 0.020
CAR "C4'" "C5'" single 1.524 0.020
CAR "H5'" "C5'" single 1.092 0.020
CAR "H5''" "C5'" single 1.092 0.020
CAR "C4'" "O4'" single 1.426 0.020
CAR "C3'" "C4'" single 1.524 0.020
CAR "H4'" "C4'" single 1.099 0.020
CAR "O4'" "C1'" single 1.426 0.020
CAR "O3'" "C3'" single 1.432 0.020
CAR "C2'" "C3'" single 1.524 0.020
CAR "H3'" "C3'" single 1.099 0.020
CAR "HO3'" "O3'" single 0.967 0.020
CAR "O2'" "C2'" single 1.432 0.020
CAR "C1'" "C2'" single 1.524 0.020
CAR "H2'" "C2'" single 1.099 0.020
CAR "HO2'" "O2'" single 0.967 0.020
CAR N1 "C1'" single 1.465 0.020
CAR "H1'" "C1'" single 1.099 0.020
CAR N1 C2 single 1.410 0.020
CAR C6 N1 single 1.337 0.020
CAR O2 C2 double 1.250 0.020
CAR C2 N3 single 1.350 0.020
CAR N3 C4 double 1.350 0.020
CAR N4 C4 single 1.355 0.020
CAR C4 C5 single 1.390 0.020
CAR HN41 N4 single 1.010 0.020
CAR HN42 N4 single 1.010 0.020
CAR C5 C6 double 1.390 0.020
CAR H5 C5 single 1.083 0.020
CAR H6 C6 single 1.083 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
CAR OP3 P OP1 119.900 3.000
CAR OP3 P OP2 119.900 3.000
CAR OP3 P "O5'" 108.200 3.000
CAR OP1 P OP2 119.900 3.000
CAR OP1 P "O5'" 108.200 3.000
CAR OP2 P "O5'" 108.200 3.000
CAR P "O5'" "C5'" 120.500 3.000
CAR "O5'" "C5'" "H5'" 109.470 3.000
CAR "O5'" "C5'" "H5''" 109.470 3.000
CAR "O5'" "C5'" "C4'" 109.470 3.000
CAR "H5'" "C5'" "H5''" 107.900 3.000
CAR "H5'" "C5'" "C4'" 109.470 3.000
CAR "H5''" "C5'" "C4'" 109.470 3.000
CAR "C5'" "C4'" "H4'" 108.340 3.000
CAR "C5'" "C4'" "C3'" 111.000 3.000
CAR "C5'" "C4'" "O4'" 109.470 3.000
CAR "H4'" "C4'" "C3'" 108.340 3.000
CAR "H4'" "C4'" "O4'" 109.470 3.000
CAR "C3'" "C4'" "O4'" 109.470 3.000
CAR "C4'" "C3'" "H3'" 108.340 3.000
CAR "C4'" "C3'" "C2'" 111.000 3.000
CAR "C4'" "C3'" "O3'" 109.470 3.000
CAR "H3'" "C3'" "C2'" 108.340 3.000
CAR "H3'" "C3'" "O3'" 109.470 3.000
CAR "C2'" "C3'" "O3'" 109.470 3.000
CAR "C3'" "C2'" "H2'" 108.340 3.000
CAR "C3'" "C2'" "O2'" 109.470 3.000
CAR "C3'" "C2'" "C1'" 111.000 3.000
CAR "H2'" "C2'" "O2'" 109.470 3.000
CAR "H2'" "C2'" "C1'" 108.340 3.000
CAR "O2'" "C2'" "C1'" 109.470 3.000
CAR "C2'" "O2'" "HO2'" 109.470 3.000
CAR "C2'" "C1'" "H1'" 108.340 3.000
CAR "C2'" "C1'" "O4'" 109.470 3.000
CAR "C2'" "C1'" N1 109.470 3.000
CAR "H1'" "C1'" "O4'" 109.470 3.000
CAR "H1'" "C1'" N1 109.470 3.000
CAR "O4'" "C1'" N1 109.470 3.000
CAR "C1'" "O4'" "C4'" 111.800 3.000
CAR "C1'" N1 C6 120.000 3.000
CAR "C1'" N1 C2 120.000 3.000
CAR C6 N1 C2 120.000 3.000
CAR N1 C6 H6 120.000 3.000
CAR N1 C6 C5 120.000 3.000
CAR H6 C6 C5 120.000 3.000
CAR C6 C5 H5 120.000 3.000
CAR C6 C5 C4 120.000 3.000
CAR H5 C5 C4 120.000 3.000
CAR C5 C4 N4 120.000 3.000
CAR C5 C4 N3 120.000 3.000
CAR N4 C4 N3 120.000 3.000
CAR C4 N4 HN42 120.000 3.000
CAR C4 N4 HN41 120.000 3.000
CAR HN42 N4 HN41 120.000 3.000
CAR C4 N3 C2 120.000 3.000
CAR N3 C2 O2 120.000 3.000
CAR N3 C2 N1 120.000 3.000
CAR O2 C2 N1 120.000 3.000
CAR "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
CAR var_1 OP3 P "O5'" "C5'" -60.053 20.000 1
CAR var_2 P "O5'" "C5'" "C4'" -179.966 20.000 1
CAR var_3 "O5'" "C5'" "C4'" "C3'" 176.907 20.000 3
CAR var_4 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
CAR var_5 "C5'" "C4'" "C3'" "O3'" 90.000 20.000 3
CAR var_6 "C4'" "C3'" "C2'" "C1'" 0.000 20.000 3
CAR var_7 "C3'" "C2'" "O2'" "HO2'" 61.482 20.000 1
CAR var_8 "C3'" "C2'" "C1'" N1 150.000 20.000 3
CAR var_9 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
CAR var_10 "C2'" "C1'" N1 C6 -90.281 20.000 1
CAR CONST_1 "C1'" N1 C2 N3 180.000 0.000 0
CAR CONST_2 "C1'" N1 C6 C5 180.000 0.000 0
CAR CONST_3 N1 C6 C5 C4 0.000 0.000 0
CAR CONST_4 C6 C5 C4 N3 0.000 0.000 0
CAR CONST_5 C5 C4 N4 HN41 179.698 0.000 0
CAR CONST_6 C5 C4 N3 C2 0.000 0.000 0
CAR CONST_7 C4 N3 C2 O2 180.000 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
CAR chir_01 "C4'" "C5'" "O4'" "C3'" negativ
CAR chir_02 "C3'" "C4'" "O3'" "C2'" negativ
CAR chir_03 "C2'" "C3'" "O2'" "C1'" positiv
CAR chir_04 "C1'" "O4'" "C2'" N1 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
CAR plan-1 N1 0.020
CAR plan-1 "C1'" 0.020
CAR plan-1 C2 0.020
CAR plan-1 C6 0.020
CAR plan-1 N3 0.020
CAR plan-1 C4 0.020
CAR plan-1 C5 0.020
CAR plan-1 O2 0.020
CAR plan-1 N4 0.020
CAR plan-1 H5 0.020
CAR plan-1 H6 0.020
CAR plan-1 HN42 0.020
CAR plan-1 HN41 0.020
CAR plan-2 N4 0.020
CAR plan-2 C4 0.020
CAR plan-2 HN41 0.020
CAR plan-2 HN42 0.020
# ------------------------------------------------------
|
