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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
CDW CDW '(4R)-3-(2-DEOXY-5-O-PHOSPHONO-BETA-D' DNA 30 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CDW
#
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
CDW OP3 O OP -0.666 0.000 0.000 0.000
CDW P P P 0.000 -1.026 -0.465 -1.011
CDW OP1 O OP -0.666 -0.516 -1.705 -1.711
CDW OP2 O OP -0.666 -1.262 0.629 -2.029
CDW "O5'" O O2 0.000 -2.406 -0.804 -0.256
CDW "C5'" C CH2 0.000 -3.539 -1.367 -0.921
CDW H51 H H 0.000 -3.264 -2.332 -1.353
CDW H52 H H 0.000 -3.866 -0.694 -1.716
CDW "C4'" C CH1 0.000 -4.676 -1.562 0.083
CDW "H4'" H H 0.000 -4.348 -2.188 0.925
CDW "C3'" C CH1 0.000 -5.915 -2.184 -0.609
CDW "H3'" H H 0.000 -6.039 -1.783 -1.624
CDW "C2'" C CH2 0.000 -7.070 -1.720 0.312
CDW H21 H H 0.000 -7.353 -2.489 1.033
CDW H22 H H 0.000 -7.950 -1.414 -0.257
CDW "C1'" C CH1 0.000 -6.490 -0.501 1.059
CDW "H1'" H H 0.000 -6.454 -0.706 2.138
CDW "O4'" O O2 0.000 -5.160 -0.286 0.556
CDW N1 N N 0.000 -7.317 0.680 0.802
CDW C6 C CH1 0.000 -8.151 1.534 1.644
CDW H6 H H 0.000 -7.694 2.081 2.480
CDW C5 C C1 0.000 -9.635 1.343 1.612
CDW H51C H H 0.000 -10.332 0.860 2.275
CDW C4 C C1 0.000 -9.769 1.986 0.474
CDW H41C H H 0.000 -10.612 2.230 -0.151
CDW N3 N NT 0.000 -8.405 2.228 0.388
CDW C2 C C 0.000 -7.605 1.394 -0.297
CDW O2 O O 0.000 -7.273 1.314 -1.464
CDW "O3'" O OH1 0.000 -5.824 -3.610 -0.632
CDW HA H H 0.000 -6.577 -4.045 -1.055
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
CDW OP3 n/a P START
CDW P OP3 "O5'" .
CDW OP1 P . .
CDW OP2 P . .
CDW "O5'" P "C5'" .
CDW "C5'" "O5'" "C4'" .
CDW H51 "C5'" . .
CDW H52 "C5'" . .
CDW "C4'" "C5'" "C3'" .
CDW "H4'" "C4'" . .
CDW "C3'" "C4'" "O3'" .
CDW "H3'" "C3'" . .
CDW "C2'" "C3'" "C1'" .
CDW H21 "C2'" . .
CDW H22 "C2'" . .
CDW "C1'" "C2'" N1 .
CDW "H1'" "C1'" . .
CDW "O4'" "C1'" . .
CDW N1 "C1'" C6 .
CDW C6 N1 N3 .
CDW H6 C6 . .
CDW C5 C6 C4 .
CDW H51C C5 . .
CDW C4 C5 H41C .
CDW H41C C4 . .
CDW N3 C6 C2 .
CDW C2 N3 O2 .
CDW O2 C2 . .
CDW "O3'" "C3'" . END
CDW HA "O3'" . .
CDW "C4'" "O4'" . ADD
CDW N1 C2 . ADD
CDW N3 C4 . 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
CDW OP1 P deloc 1.510 0.020
CDW OP2 P deloc 1.510 0.020
CDW "O5'" P single 1.610 0.020
CDW P OP3 deloc 1.510 0.020
CDW "C5'" "O5'" single 1.426 0.020
CDW "C4'" "C5'" single 1.524 0.020
CDW "C4'" "O4'" single 1.426 0.020
CDW "C3'" "C4'" single 1.524 0.020
CDW "O4'" "C1'" single 1.426 0.020
CDW "O3'" "C3'" single 1.432 0.020
CDW "C2'" "C3'" single 1.524 0.020
CDW "C1'" "C2'" single 1.524 0.020
CDW N1 "C1'" single 1.455 0.020
CDW N1 C2 single 1.330 0.020
CDW C6 N1 single 1.455 0.020
CDW O2 C2 double 1.220 0.020
CDW C2 N3 single 1.416 0.020
CDW N3 C4 single 1.416 0.020
CDW N3 C6 single 1.469 0.020
CDW C4 C5 double 1.330 0.020
CDW H51 "C5'" single 1.092 0.020
CDW H52 "C5'" single 1.092 0.020
CDW "H4'" "C4'" single 1.099 0.020
CDW "H3'" "C3'" single 1.099 0.020
CDW "H1'" "C1'" single 1.099 0.020
CDW HA "O3'" single 0.967 0.020
CDW H21 "C2'" single 1.092 0.020
CDW H22 "C2'" single 1.092 0.020
CDW C5 C6 single 1.510 0.020
CDW H6 C6 single 1.099 0.020
CDW H41C C4 single 1.077 0.020
CDW H51C C5 single 1.077 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
CDW OP3 P OP1 119.900 3.000
CDW OP3 P OP2 119.900 3.000
CDW OP3 P "O5'" 108.200 3.000
CDW OP1 P OP2 119.900 3.000
CDW OP1 P "O5'" 108.200 3.000
CDW OP2 P "O5'" 108.200 3.000
CDW P "O5'" "C5'" 120.500 3.000
CDW "O5'" "C5'" H51 109.470 3.000
CDW "O5'" "C5'" H52 109.470 3.000
CDW "O5'" "C5'" "C4'" 109.470 3.000
CDW H51 "C5'" H52 107.900 3.000
CDW H51 "C5'" "C4'" 109.470 3.000
CDW H52 "C5'" "C4'" 109.470 3.000
CDW "C5'" "C4'" "H4'" 108.340 3.000
CDW "C5'" "C4'" "C3'" 111.000 3.000
CDW "C5'" "C4'" "O4'" 109.470 3.000
CDW "H4'" "C4'" "C3'" 108.340 3.000
CDW "H4'" "C4'" "O4'" 109.470 3.000
CDW "C3'" "C4'" "O4'" 109.470 3.000
CDW "C4'" "C3'" "H3'" 108.340 3.000
CDW "C4'" "C3'" "C2'" 111.000 3.000
CDW "C4'" "C3'" "O3'" 109.470 3.000
CDW "H3'" "C3'" "C2'" 108.340 3.000
CDW "H3'" "C3'" "O3'" 109.470 3.000
CDW "C2'" "C3'" "O3'" 109.470 3.000
CDW "C3'" "C2'" H21 109.470 3.000
CDW "C3'" "C2'" H22 109.470 3.000
CDW "C3'" "C2'" "C1'" 111.000 3.000
CDW H21 "C2'" H22 107.900 3.000
CDW H21 "C2'" "C1'" 109.470 3.000
CDW H22 "C2'" "C1'" 109.470 3.000
CDW "C2'" "C1'" "H1'" 108.340 3.000
CDW "C2'" "C1'" "O4'" 109.470 3.000
CDW "C2'" "C1'" N1 105.000 3.000
CDW "H1'" "C1'" "O4'" 109.470 3.000
CDW "H1'" "C1'" N1 109.470 3.000
CDW "O4'" "C1'" N1 109.500 3.000
CDW "C1'" "O4'" "C4'" 111.800 3.000
CDW "C1'" N1 C6 120.000 3.000
CDW "C1'" N1 C2 121.000 3.000
CDW C6 N1 C2 121.000 3.000
CDW N1 C6 H6 109.470 3.000
CDW N1 C6 C5 111.600 3.000
CDW N1 C6 N3 109.500 3.000
CDW H6 C6 C5 108.810 3.000
CDW H6 C6 N3 109.500 3.000
CDW C5 C6 N3 109.500 3.000
CDW C6 C5 H51C 120.000 3.000
CDW C6 C5 C4 120.000 3.000
CDW H51C C5 C4 120.000 3.000
CDW C5 C4 H41C 120.000 3.000
CDW C5 C4 N3 120.000 3.000
CDW H41C C4 N3 120.000 3.000
CDW C6 N3 C2 109.470 3.000
CDW C6 N3 C4 109.470 3.000
CDW C2 N3 C4 109.470 3.000
CDW N3 C2 O2 120.000 3.000
CDW N3 C2 N1 120.000 3.000
CDW O2 C2 N1 123.000 3.000
CDW "C3'" "O3'" HA 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
CDW var_1 OP3 P "O5'" "C5'" -174.984 20.000 1
CDW var_2 P "O5'" "C5'" "C4'" 179.988 20.000 1
CDW var_3 "O5'" "C5'" "C4'" "C3'" -179.499 20.000 3
CDW var_4 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
CDW var_5 "C5'" "C4'" "C3'" "O3'" 90.000 20.000 3
CDW var_6 "C4'" "C3'" "C2'" "C1'" 30.000 20.000 3
CDW var_7 "C3'" "C2'" "C1'" N1 120.000 20.000 3
CDW var_8 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
CDW var_9 "C2'" "C1'" N1 C6 115.375 20.000 3
CDW CONST_1 "C1'" N1 C2 N3 180.000 0.000 0
CDW var_10 "C1'" N1 C6 N3 180.000 20.000 3
CDW var_11 N1 C6 C5 C4 -90.000 20.000 1
CDW var_12 C6 C5 C4 N3 0.000 20.000 1
CDW var_13 N1 C6 N3 C2 -0.469 20.000 1
CDW var_14 C6 N3 C4 C5 0.000 20.000 1
CDW var_15 C6 N3 C2 O2 180.000 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
CDW chir_01 "C4'" "C5'" "O4'" "C3'" negativ
CDW chir_02 "C3'" "C4'" "O3'" "C2'" negativ
CDW chir_03 "C1'" "O4'" "C2'" N1 positiv
CDW chir_04 N3 C2 C4 C6 negativ
CDW chir_05 C6 N1 N3 C5 negativ
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
CDW plan-1 N1 0.020
CDW plan-1 "C1'" 0.020
CDW plan-1 C2 0.020
CDW plan-1 C6 0.020
CDW plan-2 C2 0.020
CDW plan-2 N1 0.020
CDW plan-2 O2 0.020
CDW plan-2 N3 0.020
CDW plan-3 C4 0.020
CDW plan-3 N3 0.020
CDW plan-3 C5 0.020
CDW plan-3 H41C 0.020
CDW plan-3 H51C 0.020
CDW plan-4 C5 0.020
CDW plan-4 C4 0.020
CDW plan-4 C6 0.020
CDW plan-4 H51C 0.020
CDW plan-4 H41C 0.020
# ------------------------------------------------------
|
