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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
CB2 CB2 '"PHOSPHORIC ACID MONO-[5-(4-AMINO-5-' DNA 33 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CB2
#
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
CB2 OP3 O OP -0.666 0.000 0.000 0.000
CB2 P P P 0.000 -0.525 1.419 -0.005
CB2 OP1 O OP -0.666 0.447 2.462 0.501
CB2 OP2 O OP -0.666 -0.994 1.611 -1.430
CB2 "O5'" O O2 0.000 -1.901 1.300 0.839
CB2 "C5'" C CH2 0.000 -2.865 0.345 0.429
CB2 "H5'" H H 0.000 -2.434 -0.657 0.467
CB2 "H5''" H H 0.000 -3.189 0.562 -0.591
CB2 "C4'" C CH1 0.000 -4.060 0.421 1.370
CB2 "H4'" H H 0.000 -3.726 0.241 2.401
CB2 "O4'" O O2 0.000 -4.617 1.748 1.268
CB2 "C1'" C CH1 0.000 -5.997 1.640 0.896
CB2 "H1'" H H 0.000 -6.612 1.658 1.806
CB2 "C2'" C CH1 0.000 -6.153 0.284 0.225
CB2 "H2'" H H 0.000 -7.181 -0.095 0.313
CB2 "O2'" O OH1 0.000 -5.724 0.326 -1.131
CB2 "HO2'" H H 0.000 -4.989 -0.290 -1.253
CB2 N1 N NR6 0.000 -6.364 2.750 0.070
CB2 C2 C CR6 0.000 -7.674 3.291 0.131
CB2 N3 N NRD6 0.000 -7.996 4.363 -0.680
CB2 C4 C CR6 0.000 -7.118 4.888 -1.499
CB2 N4 N NH2 0.000 -7.497 5.956 -2.281
CB2 HN42 H H 0.000 -7.031 6.138 -3.162
CB2 HN41 H H 0.000 -8.247 6.571 -1.981
CB2 C5 C CR6 0.000 -5.726 4.349 -1.596
CB2 BR BR BR 0.000 -4.497 5.107 -2.764
CB2 C6 C CR16 0.000 -5.443 3.315 -0.802
CB2 H6 H H 0.000 -4.445 2.895 -0.840
CB2 O2 O O 0.000 -8.519 2.815 0.892
CB2 "C3'" C CH1 0.000 -5.177 -0.561 1.014
CB2 "H3'" H H 0.000 -4.802 -1.409 0.424
CB2 "O3'" O OH1 0.000 -5.797 -0.992 2.224
CB2 "HO3'" H H 0.000 -6.356 -0.259 2.523
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
CB2 OP3 n/a P START
CB2 P OP3 "O5'" .
CB2 OP1 P . .
CB2 OP2 P . .
CB2 "O5'" P "C5'" .
CB2 "C5'" "O5'" "C4'" .
CB2 "H5'" "C5'" . .
CB2 "H5''" "C5'" . .
CB2 "C4'" "C5'" "C3'" .
CB2 "H4'" "C4'" . .
CB2 "O4'" "C4'" "C1'" .
CB2 "C1'" "O4'" N1 .
CB2 "H1'" "C1'" . .
CB2 "C2'" "C1'" "O2'" .
CB2 "H2'" "C2'" . .
CB2 "O2'" "C2'" "HO2'" .
CB2 "HO2'" "O2'" . .
CB2 N1 "C1'" C2 .
CB2 C2 N1 O2 .
CB2 N3 C2 C4 .
CB2 C4 N3 C5 .
CB2 N4 C4 HN41 .
CB2 HN42 N4 . .
CB2 HN41 N4 . .
CB2 C5 C4 C6 .
CB2 BR C5 . .
CB2 C6 C5 H6 .
CB2 H6 C6 . .
CB2 O2 C2 . .
CB2 "C3'" "C4'" "O3'" .
CB2 "H3'" "C3'" . .
CB2 "O3'" "C3'" . END
CB2 "HO3'" "O3'" . .
CB2 "C3'" "C2'" . ADD
CB2 N1 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
CB2 "O3'" "C3'" single 1.432 0.020
CB2 "HO3'" "O3'" single 0.967 0.020
CB2 "C3'" "C2'" single 1.524 0.020
CB2 "C3'" "C4'" single 1.524 0.020
CB2 "H3'" "C3'" single 1.099 0.020
CB2 "O2'" "C2'" single 1.432 0.020
CB2 "C2'" "C1'" single 1.524 0.020
CB2 "H2'" "C2'" single 1.099 0.020
CB2 "HO2'" "O2'" single 0.967 0.020
CB2 "C1'" "O4'" single 1.426 0.020
CB2 N1 "C1'" single 1.465 0.020
CB2 "H1'" "C1'" single 1.099 0.020
CB2 "O4'" "C4'" single 1.426 0.020
CB2 "C4'" "C5'" single 1.524 0.020
CB2 "H4'" "C4'" single 1.099 0.020
CB2 "C5'" "O5'" single 1.426 0.020
CB2 "H5'" "C5'" single 1.092 0.020
CB2 "H5''" "C5'" single 1.092 0.020
CB2 "O5'" P single 1.610 0.020
CB2 OP1 P deloc 1.510 0.020
CB2 OP2 P deloc 1.510 0.020
CB2 P OP3 deloc 1.510 0.020
CB2 N1 C6 single 1.337 0.020
CB2 C2 N1 single 1.410 0.020
CB2 C6 C5 double 1.390 0.020
CB2 H6 C6 single 1.083 0.020
CB2 BR C5 single 1.890 0.020
CB2 C5 C4 single 1.487 0.020
CB2 C4 N3 double 1.350 0.020
CB2 N4 C4 single 1.355 0.020
CB2 N3 C2 single 1.350 0.020
CB2 O2 C2 double 1.250 0.020
CB2 HN41 N4 single 1.010 0.020
CB2 HN42 N4 single 1.010 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
CB2 OP3 P OP1 119.900 3.000
CB2 OP3 P OP2 119.900 3.000
CB2 OP3 P "O5'" 108.200 3.000
CB2 OP1 P OP2 119.900 3.000
CB2 OP1 P "O5'" 108.200 3.000
CB2 OP2 P "O5'" 108.200 3.000
CB2 P "O5'" "C5'" 120.500 3.000
CB2 "O5'" "C5'" "H5'" 109.470 3.000
CB2 "O5'" "C5'" "H5''" 109.470 3.000
CB2 "O5'" "C5'" "C4'" 109.470 3.000
CB2 "H5'" "C5'" "H5''" 107.900 3.000
CB2 "H5'" "C5'" "C4'" 109.470 3.000
CB2 "H5''" "C5'" "C4'" 109.470 3.000
CB2 "C5'" "C4'" "H4'" 108.340 3.000
CB2 "C5'" "C4'" "O4'" 109.470 3.000
CB2 "C5'" "C4'" "C3'" 111.000 3.000
CB2 "H4'" "C4'" "O4'" 109.470 3.000
CB2 "H4'" "C4'" "C3'" 108.340 3.000
CB2 "O4'" "C4'" "C3'" 109.470 3.000
CB2 "C4'" "O4'" "C1'" 111.800 3.000
CB2 "O4'" "C1'" "H1'" 109.470 3.000
CB2 "O4'" "C1'" "C2'" 109.470 3.000
CB2 "O4'" "C1'" N1 109.470 3.000
CB2 "H1'" "C1'" "C2'" 108.340 3.000
CB2 "H1'" "C1'" N1 109.470 3.000
CB2 "C2'" "C1'" N1 109.470 3.000
CB2 "C1'" "C2'" "H2'" 108.340 3.000
CB2 "C1'" "C2'" "O2'" 109.470 3.000
CB2 "C1'" "C2'" "C3'" 111.000 3.000
CB2 "H2'" "C2'" "O2'" 109.470 3.000
CB2 "H2'" "C2'" "C3'" 108.340 3.000
CB2 "O2'" "C2'" "C3'" 109.470 3.000
CB2 "C2'" "O2'" "HO2'" 109.470 3.000
CB2 "C1'" N1 C2 120.000 3.000
CB2 "C1'" N1 C6 120.000 3.000
CB2 C2 N1 C6 120.000 3.000
CB2 N1 C2 N3 120.000 3.000
CB2 N1 C2 O2 120.000 3.000
CB2 N3 C2 O2 120.000 3.000
CB2 C2 N3 C4 120.000 3.000
CB2 N3 C4 N4 120.000 3.000
CB2 N3 C4 C5 120.000 3.000
CB2 N4 C4 C5 120.000 3.000
CB2 C4 N4 HN42 120.000 3.000
CB2 C4 N4 HN41 120.000 3.000
CB2 HN42 N4 HN41 120.000 3.000
CB2 C4 C5 BR 120.000 3.000
CB2 C4 C5 C6 120.000 3.000
CB2 BR C5 C6 120.000 3.000
CB2 C5 C6 H6 120.000 3.000
CB2 C5 C6 N1 120.000 3.000
CB2 H6 C6 N1 120.000 3.000
CB2 "C4'" "C3'" "H3'" 108.340 3.000
CB2 "C4'" "C3'" "O3'" 109.470 3.000
CB2 "C4'" "C3'" "C2'" 111.000 3.000
CB2 "H3'" "C3'" "O3'" 109.470 3.000
CB2 "H3'" "C3'" "C2'" 108.340 3.000
CB2 "O3'" "C3'" "C2'" 109.470 3.000
CB2 "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
CB2 var_1 OP3 P "O5'" "C5'" -54.184 20.000 1
CB2 var_2 P "O5'" "C5'" "C4'" 179.970 20.000 1
CB2 var_3 "O5'" "C5'" "C4'" "C3'" 179.485 20.000 3
CB2 var_4 "C5'" "C4'" "O4'" "C1'" 120.000 20.000 1
CB2 var_5 "C4'" "O4'" "C1'" N1 -150.000 20.000 1
CB2 var_6 "O4'" "C1'" "C2'" "O2'" -90.000 20.000 3
CB2 var_7 "C1'" "C2'" "O2'" "HO2'" 118.895 20.000 1
CB2 var_8 "O4'" "C1'" N1 C2 -146.682 20.000 1
CB2 CONST_1 "C1'" N1 C6 C5 180.000 0.000 0
CB2 CONST_2 "C1'" N1 C2 O2 0.000 0.000 0
CB2 CONST_3 N1 C2 N3 C4 0.000 0.000 0
CB2 CONST_4 C2 N3 C4 C5 0.000 0.000 0
CB2 CONST_5 N3 C4 N4 HN41 25.925 0.000 0
CB2 CONST_6 N3 C4 C5 C6 0.000 0.000 0
CB2 CONST_7 C4 C5 C6 N1 0.000 0.000 0
CB2 var_9 "C5'" "C4'" "C3'" "O3'" 150.000 20.000 3
CB2 var_10 "C4'" "C3'" "C2'" "C1'" -30.000 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
CB2 chir_01 "C3'" "C2'" "C4'" "O3'" negativ
CB2 chir_02 "C2'" "C3'" "O2'" "C1'" positiv
CB2 chir_03 "C1'" "C2'" "O4'" N1 negativ
CB2 chir_04 "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
CB2 plan-1 N1 0.020
CB2 plan-1 "C1'" 0.020
CB2 plan-1 C6 0.020
CB2 plan-1 C2 0.020
CB2 plan-1 C5 0.020
CB2 plan-1 C4 0.020
CB2 plan-1 N3 0.020
CB2 plan-1 H6 0.020
CB2 plan-1 BR 0.020
CB2 plan-1 N4 0.020
CB2 plan-1 O2 0.020
CB2 plan-1 HN42 0.020
CB2 plan-1 HN41 0.020
CB2 plan-2 N4 0.020
CB2 plan-2 C4 0.020
CB2 plan-2 HN41 0.020
CB2 plan-2 HN42 0.020
# ------------------------------------------------------
|
