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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
2BU 2BU '. ' DNA 49 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2BU
#
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
2BU OP3 O OP -0.666 0.000 0.000 0.000
2BU P P P 0.000 -1.237 0.344 0.800
2BU OP1 O OP -0.666 -1.039 0.378 2.300
2BU OP2 O OP -0.666 -1.703 1.642 0.179
2BU "O5'" O O2 0.000 -2.319 -0.742 0.279
2BU "C5'" C CH2 0.000 -2.563 -0.838 -1.114
2BU "H5'" H H 0.000 -1.639 -1.102 -1.634
2BU "H5''" H H 0.000 -2.932 0.117 -1.492
2BU "C4'" C CH1 0.000 -3.608 -1.919 -1.353
2BU "H4'" H H 0.000 -3.256 -2.874 -0.939
2BU "C3'" C CH1 0.000 -3.950 -2.092 -2.829
2BU "H3'" H H 0.000 -3.109 -1.808 -3.478
2BU "C2'" C CH2 0.000 -5.137 -1.175 -3.018
2BU "H2'" H H 0.000 -5.805 -1.495 -3.820
2BU "H2''" H H 0.000 -4.854 -0.132 -3.176
2BU "C1'" C CH1 0.000 -5.846 -1.312 -1.679
2BU "H1'" H H 0.000 -6.486 -2.204 -1.712
2BU "O4'" O O2 0.000 -4.825 -1.518 -0.688
2BU N9 N NR5 0.000 -6.669 -0.164 -1.315
2BU C8 C CR15 0.000 -6.239 0.961 -0.663
2BU H8 H H 0.000 -5.217 1.121 -0.342
2BU N7 N NRD5 0.000 -7.213 1.827 -0.472
2BU C5 C CR56 0.000 -8.323 1.236 -1.024
2BU C4 C CR56 0.000 -8.004 -0.005 -1.554
2BU C6 C CR6 0.000 -9.653 1.666 -1.130
2BU N1 N NRD6 0.000 -10.540 0.833 -1.749
2BU C2 C CR16 0.000 -10.085 -0.354 -2.220
2BU H2 H H 0.000 -10.825 -0.981 -2.703
2BU N3 N NRD6 0.000 -8.833 -0.861 -2.169
2BU N6 N NH1 0.000 -10.057 2.891 -0.628
2BU H6 H H 0.000 -9.366 3.475 -0.178
2BU CB1 C CH2 0.000 -11.416 3.381 -0.713
2BU HB12 H H 0.000 -12.079 2.699 -0.176
2BU HB11 H H 0.000 -11.717 3.429 -1.761
2BU CB2 C CH1 0.000 -11.506 4.778 -0.090
2BU HB2 H H 0.000 -11.159 4.730 0.951
2BU OH2 O OH1 0.000 -10.636 5.638 -0.834
2BU HO2 H H 0.000 -9.716 5.393 -0.662
2BU CB3 C CH1 0.000 -12.918 5.386 -0.123
2BU HB3 H H 0.000 -13.605 4.709 0.404
2BU OH3 O OH1 0.000 -12.917 6.649 0.547
2BU HO3 H H 0.000 -12.693 6.520 1.479
2BU CB4 C CH2 0.000 -13.437 5.606 -1.540
2BU HB41 H H 0.000 -13.454 4.656 -2.078
2BU HB42 H H 0.000 -12.789 6.310 -2.066
2BU OH4 O OH1 0.000 -14.757 6.136 -1.468
2BU HO4 H H 0.000 -15.063 6.112 -0.552
2BU "O3'" O OH1 0.000 -4.373 -3.431 -3.068
2BU "HO3'" H H 0.000 -3.617 -4.001 -2.858
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
2BU OP3 n/a P START
2BU P OP3 "O5'" .
2BU OP1 P . .
2BU OP2 P . .
2BU "O5'" P "C5'" .
2BU "C5'" "O5'" "C4'" .
2BU "H5'" "C5'" . .
2BU "H5''" "C5'" . .
2BU "C4'" "C5'" "C3'" .
2BU "H4'" "C4'" . .
2BU "C3'" "C4'" "O3'" .
2BU "H3'" "C3'" . .
2BU "C2'" "C3'" "C1'" .
2BU "H2'" "C2'" . .
2BU "H2''" "C2'" . .
2BU "C1'" "C2'" N9 .
2BU "H1'" "C1'" . .
2BU "O4'" "C1'" . .
2BU N9 "C1'" C8 .
2BU C8 N9 N7 .
2BU H8 C8 . .
2BU N7 C8 C5 .
2BU C5 N7 C6 .
2BU C4 C5 . .
2BU C6 C5 N6 .
2BU N1 C6 C2 .
2BU C2 N1 N3 .
2BU H2 C2 . .
2BU N3 C2 . .
2BU N6 C6 CB1 .
2BU H6 N6 . .
2BU CB1 N6 CB2 .
2BU HB12 CB1 . .
2BU HB11 CB1 . .
2BU CB2 CB1 CB3 .
2BU HB2 CB2 . .
2BU OH2 CB2 HO2 .
2BU HO2 OH2 . .
2BU CB3 CB2 CB4 .
2BU HB3 CB3 . .
2BU OH3 CB3 HO3 .
2BU HO3 OH3 . .
2BU CB4 CB3 OH4 .
2BU HB41 CB4 . .
2BU HB42 CB4 . .
2BU OH4 CB4 HO4 .
2BU HO4 OH4 . .
2BU "O3'" "C3'" . END
2BU "HO3'" "O3'" . .
2BU "C4'" "O4'" . ADD
2BU N9 C4 . ADD
2BU C4 N3 . 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
2BU OP1 P deloc 1.510 0.020
2BU OP2 P deloc 1.510 0.020
2BU P OP3 deloc 1.510 0.020
2BU "O5'" P single 1.610 0.020
2BU "C5'" "O5'" single 1.426 0.020
2BU "C4'" "C5'" single 1.524 0.020
2BU "H5'" "C5'" single 1.092 0.020
2BU "H5''" "C5'" single 1.092 0.020
2BU "C4'" "O4'" single 1.426 0.020
2BU "C3'" "C4'" single 1.524 0.020
2BU "H4'" "C4'" single 1.099 0.020
2BU "O4'" "C1'" single 1.426 0.020
2BU N9 "C1'" single 1.485 0.020
2BU "C1'" "C2'" single 1.524 0.020
2BU "H1'" "C1'" single 1.099 0.020
2BU N9 C4 single 1.337 0.020
2BU C8 N9 single 1.337 0.020
2BU C4 N3 single 1.355 0.020
2BU C4 C5 double 1.490 0.020
2BU N3 C2 double 1.337 0.020
2BU C2 N1 single 1.337 0.020
2BU H2 C2 single 1.083 0.020
2BU N1 C6 double 1.350 0.020
2BU N6 C6 single 1.350 0.020
2BU C6 C5 single 1.490 0.020
2BU CB1 N6 single 1.450 0.020
2BU H6 N6 single 1.010 0.020
2BU CB2 CB1 single 1.524 0.020
2BU HB12 CB1 single 1.092 0.020
2BU HB11 CB1 single 1.092 0.020
2BU OH2 CB2 single 1.432 0.020
2BU CB3 CB2 single 1.524 0.020
2BU HB2 CB2 single 1.099 0.020
2BU HO2 OH2 single 0.967 0.020
2BU OH3 CB3 single 1.432 0.020
2BU CB4 CB3 single 1.524 0.020
2BU HB3 CB3 single 1.099 0.020
2BU HO3 OH3 single 0.967 0.020
2BU OH4 CB4 single 1.432 0.020
2BU HB41 CB4 single 1.092 0.020
2BU HB42 CB4 single 1.092 0.020
2BU HO4 OH4 single 0.967 0.020
2BU C5 N7 single 1.350 0.020
2BU N7 C8 double 1.350 0.020
2BU H8 C8 single 1.083 0.020
2BU "C2'" "C3'" single 1.524 0.020
2BU "H2'" "C2'" single 1.092 0.020
2BU "H2''" "C2'" single 1.092 0.020
2BU "O3'" "C3'" single 1.432 0.020
2BU "H3'" "C3'" single 1.099 0.020
2BU "HO3'" "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
2BU OP3 P OP1 119.900 3.000
2BU OP3 P OP2 119.900 3.000
2BU OP3 P "O5'" 108.200 3.000
2BU OP1 P OP2 119.900 3.000
2BU OP1 P "O5'" 108.200 3.000
2BU OP2 P "O5'" 108.200 3.000
2BU P "O5'" "C5'" 120.500 3.000
2BU "O5'" "C5'" "H5'" 109.470 3.000
2BU "O5'" "C5'" "H5''" 109.470 3.000
2BU "O5'" "C5'" "C4'" 109.470 3.000
2BU "H5'" "C5'" "H5''" 107.900 3.000
2BU "H5'" "C5'" "C4'" 109.470 3.000
2BU "H5''" "C5'" "C4'" 109.470 3.000
2BU "C5'" "C4'" "H4'" 108.340 3.000
2BU "C5'" "C4'" "C3'" 111.000 3.000
2BU "C5'" "C4'" "O4'" 109.470 3.000
2BU "H4'" "C4'" "C3'" 108.340 3.000
2BU "H4'" "C4'" "O4'" 109.470 3.000
2BU "C3'" "C4'" "O4'" 109.470 3.000
2BU "C4'" "C3'" "H3'" 108.340 3.000
2BU "C4'" "C3'" "C2'" 111.000 3.000
2BU "C4'" "C3'" "O3'" 109.470 3.000
2BU "H3'" "C3'" "C2'" 108.340 3.000
2BU "H3'" "C3'" "O3'" 109.470 3.000
2BU "C2'" "C3'" "O3'" 109.470 3.000
2BU "C3'" "C2'" "H2'" 109.470 3.000
2BU "C3'" "C2'" "H2''" 109.470 3.000
2BU "C3'" "C2'" "C1'" 111.000 3.000
2BU "H2'" "C2'" "H2''" 107.900 3.000
2BU "H2'" "C2'" "C1'" 109.470 3.000
2BU "H2''" "C2'" "C1'" 109.470 3.000
2BU "C2'" "C1'" "H1'" 108.340 3.000
2BU "C2'" "C1'" "O4'" 109.470 3.000
2BU "C2'" "C1'" N9 109.470 3.000
2BU "H1'" "C1'" "O4'" 109.470 3.000
2BU "H1'" "C1'" N9 109.470 3.000
2BU "O4'" "C1'" N9 109.470 3.000
2BU "C1'" "O4'" "C4'" 111.800 3.000
2BU "C1'" N9 C8 126.000 3.000
2BU "C1'" N9 C4 126.000 3.000
2BU C8 N9 C4 108.000 3.000
2BU N9 C8 H8 126.000 3.000
2BU N9 C8 N7 108.000 3.000
2BU H8 C8 N7 126.000 3.000
2BU C8 N7 C5 108.000 3.000
2BU N7 C5 C4 108.000 3.000
2BU N7 C5 C6 132.000 3.000
2BU C4 C5 C6 120.000 3.000
2BU C5 C4 N9 108.000 3.000
2BU C5 C4 N3 120.000 3.000
2BU N9 C4 N3 132.000 3.000
2BU C5 C6 N1 120.000 3.000
2BU C5 C6 N6 120.000 3.000
2BU N1 C6 N6 120.000 3.000
2BU C6 N1 C2 120.000 3.000
2BU N1 C2 H2 120.000 3.000
2BU N1 C2 N3 120.000 3.000
2BU H2 C2 N3 120.000 3.000
2BU C2 N3 C4 120.000 3.000
2BU C6 N6 H6 120.000 3.000
2BU C6 N6 CB1 120.000 3.000
2BU H6 N6 CB1 118.500 3.000
2BU N6 CB1 HB12 109.470 3.000
2BU N6 CB1 HB11 109.470 3.000
2BU N6 CB1 CB2 110.000 3.000
2BU HB12 CB1 HB11 107.900 3.000
2BU HB12 CB1 CB2 109.470 3.000
2BU HB11 CB1 CB2 109.470 3.000
2BU CB1 CB2 HB2 108.340 3.000
2BU CB1 CB2 OH2 109.470 3.000
2BU CB1 CB2 CB3 111.000 3.000
2BU HB2 CB2 OH2 109.470 3.000
2BU HB2 CB2 CB3 108.340 3.000
2BU OH2 CB2 CB3 109.470 3.000
2BU CB2 OH2 HO2 109.470 3.000
2BU CB2 CB3 HB3 108.340 3.000
2BU CB2 CB3 OH3 109.470 3.000
2BU CB2 CB3 CB4 111.000 3.000
2BU HB3 CB3 OH3 109.470 3.000
2BU HB3 CB3 CB4 108.340 3.000
2BU OH3 CB3 CB4 109.470 3.000
2BU CB3 OH3 HO3 109.470 3.000
2BU CB3 CB4 HB41 109.470 3.000
2BU CB3 CB4 HB42 109.470 3.000
2BU CB3 CB4 OH4 109.470 3.000
2BU HB41 CB4 HB42 107.900 3.000
2BU HB41 CB4 OH4 109.470 3.000
2BU HB42 CB4 OH4 109.470 3.000
2BU CB4 OH4 HO4 109.470 3.000
2BU "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
2BU var_1 OP3 P "O5'" "C5'" -54.209 20.000 1
2BU var_2 P "O5'" "C5'" "C4'" -179.978 20.000 1
2BU var_3 "O5'" "C5'" "C4'" "C3'" 179.543 20.000 3
2BU var_4 "C5'" "C4'" "O4'" "C1'" 120.000 20.000 1
2BU var_5 "C5'" "C4'" "C3'" "O3'" 150.000 20.000 3
2BU var_6 "C4'" "C3'" "C2'" "C1'" -30.000 20.000 3
2BU var_7 "C3'" "C2'" "C1'" N9 150.000 20.000 3
2BU var_8 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
2BU var_9 "C2'" "C1'" N9 C8 -86.585 20.000 1
2BU CONST_1 "C1'" N9 C4 C5 180.000 0.000 0
2BU CONST_2 "C1'" N9 C8 N7 180.000 0.000 0
2BU CONST_3 N9 C8 N7 C5 0.000 0.000 0
2BU CONST_4 C8 N7 C5 C6 180.000 0.000 0
2BU CONST_5 N7 C5 C4 N9 0.000 0.000 0
2BU CONST_6 C5 C4 N3 C2 0.000 0.000 0
2BU CONST_7 N7 C5 C6 N6 0.000 0.000 0
2BU CONST_8 C5 C6 N1 C2 0.000 0.000 0
2BU CONST_9 C6 N1 C2 N3 0.000 0.000 0
2BU CONST_10 N1 C2 N3 C4 0.000 0.000 0
2BU var_10 C5 C6 N6 CB1 179.982 20.000 1
2BU var_11 C6 N6 CB1 CB2 -178.628 20.000 3
2BU var_12 N6 CB1 CB2 CB3 -179.640 20.000 3
2BU var_13 CB1 CB2 OH2 HO2 -69.517 20.000 1
2BU var_14 CB1 CB2 CB3 CB4 -62.833 20.000 3
2BU var_15 CB2 CB3 OH3 HO3 -63.312 20.000 1
2BU var_16 CB2 CB3 CB4 OH4 178.467 20.000 3
2BU var_17 CB3 CB4 OH4 HO4 -8.180 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
2BU chir_01 "C4'" "C5'" "O4'" "C3'" negativ
2BU chir_02 "C1'" "O4'" N9 "C2'" negativ
2BU chir_03 CB2 CB1 OH2 CB3 negativ
2BU chir_04 CB3 CB2 OH3 CB4 negativ
2BU chir_05 "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
2BU plan-1 N9 0.020
2BU plan-1 "C1'" 0.020
2BU plan-1 C4 0.020
2BU plan-1 C8 0.020
2BU plan-1 N7 0.020
2BU plan-1 N3 0.020
2BU plan-1 C5 0.020
2BU plan-1 C2 0.020
2BU plan-1 N1 0.020
2BU plan-1 C6 0.020
2BU plan-1 H2 0.020
2BU plan-1 N6 0.020
2BU plan-1 H8 0.020
2BU plan-1 H6 0.020
2BU plan-2 N6 0.020
2BU plan-2 C6 0.020
2BU plan-2 CB1 0.020
2BU plan-2 H6 0.020
# ------------------------------------------------------
|
